From ab67b8b22453706762c456965eb2ac5f89998977 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Wed, 18 Nov 2020 10:01:08 +0100 Subject: [PATCH] Update outpus --- .../cyclopentadiene.localized.nofci.out | 4226 ++++ cyclopentadiene/cc-pvdz/slurm-498044.out | 18863 ++++++++++++++++ pyrazine/cc-pvdz/pyrazine.nofci.out | 54 + pyrazine/cc-pvdz/slurm-493750.out | 5947 +++++ pyridine/cc-pvdz/pyridine.nofci.out | 218 + pyridine/cc-pvdz/slurm-490268.out | 7948 +++++++ pyrimidine/cc-pvdz/pyrimidine.nofci.out | 159 + pyrimidine/cc-pvdz/slurm-490240.out | 2658 +++ pyrrole/cc-pvdz/pyrrole.nofci.out | 4 + pyrrole/cc-pvdz/slurm-494951.out | 5155 +++++ tetrazine/cc-pvdz/slurm-496707.out | 11239 ++++++++- tetrazine/cc-pvdz/tetrazine.fci.out | 240 + tetrazine/cc-pvdz/tetrazine.natorb.out | 219 + tetrazine/cc-pvdz/tetrazine.nofci.out | 4511 ++++ thiophene/cc-pvdz/slurm-496706.out | 10764 +++++++++ thiophene/cc-pvdz/thiophene.nofci.out | 518 + triazine/cc-pvdz/slurm-496708.out | 12513 ++++++++++ triazine/cc-pvdz/triazine.fci.out | 443 + triazine/cc-pvdz/triazine.natorb.out | 226 + triazine/cc-pvdz/triazine.nofci.out | 4517 ++++ 20 files changed, 90421 insertions(+), 1 deletion(-) create mode 100644 cyclopentadiene/cc-pvdz/cyclopentadiene.localized.nofci.out create mode 100644 cyclopentadiene/cc-pvdz/slurm-498044.out create mode 100644 tetrazine/cc-pvdz/tetrazine.natorb.out create mode 100644 tetrazine/cc-pvdz/tetrazine.nofci.out create mode 100644 triazine/cc-pvdz/triazine.natorb.out create mode 100644 triazine/cc-pvdz/triazine.nofci.out diff --git a/cyclopentadiene/cc-pvdz/cyclopentadiene.localized.nofci.out b/cyclopentadiene/cc-pvdz/cyclopentadiene.localized.nofci.out new file mode 100644 index 0000000..9cb0006 --- /dev/null +++ b/cyclopentadiene/cc-pvdz/cyclopentadiene.localized.nofci.out @@ -0,0 +1,4226 @@ +Date: 17/11/2020 12:08:42 +=============== +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 : cyclopentadiene.localized + + +Task server running : tcp://172.28.1.53:41279 +* mo_num 100 +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.010887 GB ] [ VIRT MEM : 4.861897 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.048362 s ] [ CPU TIME: 3.129607 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.010887 GB ] [ VIRT MEM : 4.861897 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.065346 s ] [ CPU TIME: 4.200828 s ] <<<<< .. + +* N_int 2 + MO map initialized: 12753775 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011097 GB ] [ VIRT MEM : 4.861897 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.153577 s ] [ CPU TIME: 10.279626 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011097 GB ] [ VIRT MEM : 4.861897 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.155743 s ] [ CPU TIME: 10.430417 s ] <<<<< .. + + AO map initialized : 15487395 +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011395 GB ] [ VIRT MEM : 4.861897 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.181879 s ] [ CPU TIME: 12.240450 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011425 GB ] [ VIRT MEM : 4.861897 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.186247 s ] [ CPU TIME: 12.538256 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011463 GB ] [ VIRT MEM : 4.861897 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.191643 s ] [ CPU TIME: 12.876772 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011505 GB ] [ VIRT MEM : 4.861897 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.195636 s ] [ CPU TIME: 13.121990 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011684 GB ] [ VIRT MEM : 4.861897 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.200141 s ] [ CPU TIME: 13.429717 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011684 GB ] [ VIRT MEM : 4.861897 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.201462 s ] [ CPU TIME: 13.522970 s ] <<<<< .. + + Providing the AO integrals +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.013165 GB ] [ VIRT MEM : 5.006584 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.468786 s ] [ CPU TIME: 29.736168 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.013309 GB ] [ VIRT MEM : 5.006584 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.472334 s ] [ CPU TIME: 29.979541 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.013336 GB ] [ VIRT MEM : 5.006584 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.476021 s ] [ CPU TIME: 30.232238 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.013348 GB ] [ VIRT MEM : 5.006584 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.550654 s ] [ CPU TIME: 35.385642 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 0.000000 -1.233581 +C 6.000000 0.000000 1.175880 -0.300949 +C 6.000000 0.000000 -1.175880 -0.300949 +C 6.000000 0.000000 0.732987 0.972484 +C 6.000000 0.000000 -0.732987 0.972484 +H 1.000000 0.879125 0.000000 -1.886063 +H 1.000000 -0.879125 0.000000 -1.886063 +H 1.000000 0.000000 2.204290 -0.625046 +H 1.000000 0.000000 -2.204290 -0.625046 +H 1.000000 0.000000 1.346833 1.859276 +H 1.000000 0.000000 -1.346833 1.859276 +================ ============ ============ ============ ============ + + Sorting the map + AO integrals provided: + Size of AO map : 126.203941345215 MB + Number of AO integrals : 10501265 + cpu time : 313.477523000000 s + wall time : 5.13818311691284 s ( x 61.0094104992400 ) + + AO -> MO integrals transformation + --------------------------------- + + Read mo_coef +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.140030 GB ] [ VIRT MEM : 5.210861 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.425250 s ] [ CPU TIME: 327.484190 s ] <<<<< .. + + Buffers : 34.28730 MB / core + 17.14286 % in 5.62364983558655 s 235.063301086426 MB + Molecular integrals provided: + Size of MO map 235.758892059326 MB + Number of MO integrals: 12753429 + cpu time : 485.509935000000 s + wall time : 8.28227376937866 s ( x 58.6203678505574 ) +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.722225 GB ] [ VIRT MEM : 5.862465 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.417747 s ] [ CPU TIME: 825.942843 s ] <<<<< .. + + * mo_label Natural +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.722225 GB ] [ VIRT MEM : 5.862465 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.472193 s ] [ CPU TIME: 825.943957 s ] <<<<< .. + +* Number of determinants 1 +* Dimension of the psi arrays 83886073 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 1.347084 GB ] [ VIRT MEM : 6.487957 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.037621 s ] [ CPU TIME: 826.398031 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 1.347084 GB ] [ VIRT MEM : 6.487957 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.038453 s ] [ CPU TIME: 826.398712 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 3.847160 GB ] [ VIRT MEM : 8.987961 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.455410 s ] [ CPU TIME: 829.806997 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.847374 GB ] [ VIRT MEM : 8.987961 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.609110 s ] [ CPU TIME: 832.782836 s ] <<<<< .. + +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 3.847374 GB ] [ VIRT MEM : 8.987961 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.609888 s ] [ CPU TIME: 832.839498 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 3.847809 GB ] [ VIRT MEM : 11.487965 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.610999 s ] [ CPU TIME: 832.911943 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 3.867146 GB ] [ VIRT MEM : 11.514366 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.614141 s ] [ CPU TIME: 833.125820 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 3.867146 GB ] [ VIRT MEM : 11.514366 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.614897 s ] [ CPU TIME: 833.180807 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 3.867146 GB ] [ VIRT MEM : 11.514366 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.616333 s ] [ CPU TIME: 833.282823 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 3.867146 GB ] [ VIRT MEM : 11.514366 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.617079 s ] [ CPU TIME: 833.336415 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 4.748901 GB ] [ VIRT MEM : 13.404282 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31.260753 s ] [ CPU TIME: 870.884185 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 4.748901 GB ] [ VIRT MEM : 13.404282 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.613998 s ] [ CPU TIME: 872.473810 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 4.751797 GB ] [ VIRT MEM : 13.470501 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.885884 s ] [ CPU TIME: 874.552029 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 4.751797 GB ] [ VIRT MEM : 13.470501 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.887298 s ] [ CPU TIME: 874.648319 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 4.752033 GB ] [ VIRT MEM : 13.470501 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.915451 s ] [ CPU TIME: 875.731545 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 4.752033 GB ] [ VIRT MEM : 13.470501 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.925698 s ] [ CPU TIME: 876.445911 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 4.752205 GB ] [ VIRT MEM : 13.470501 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.976836 s ] [ CPU TIME: 880.045287 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 4.752205 GB ] [ VIRT MEM : 13.470501 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.977634 s ] [ CPU TIME: 880.102221 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.752205 GB ] [ VIRT MEM : 13.470501 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33.214731 s ] [ CPU TIME: 892.609094 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 4.752205 GB ] [ VIRT MEM : 13.470501 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33.215404 s ] [ CPU TIME: 892.609587 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.752205 GB ] [ VIRT MEM : 13.470501 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33.215663 s ] [ CPU TIME: 892.609785 s ] <<<<< .. + +* Nuclear repulsion energy 156.8900156615400 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 4.752205 GB ] [ VIRT MEM : 13.470501 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33.235569 s ] [ CPU TIME: 892.610552 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 9.439735 GB ] [ VIRT MEM : 18.159973 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37.306721 s ] [ CPU TIME: 909.937698 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 9.439735 GB ] [ VIRT MEM : 18.159973 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37.307355 s ] [ CPU TIME: 909.938171 s ] <<<<< .. + +* Target maximum memory (GB) 2000 +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 9.439735 GB ] [ VIRT MEM : 18.159973 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37.446009 s ] [ CPU TIME: 909.938991 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 9.440422 GB ] [ VIRT MEM : 18.159973 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37.938883 s ] [ CPU TIME: 909.983649 s ] <<<<< .. + +* Energy of state 1 -192.8068186392815 +* S^2 of state 1 0.000000000000000 +* Saved determinants 1 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 1 +* Number of unique alpha determinants 1 +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 9.441139 GB ] [ VIRT MEM : 23.162197 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.553245 s ] [ CPU TIME: 937.386975 s ] <<<<< .. + + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 9.441139 GB ] [ VIRT MEM : 23.162197 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.554172 s ] [ CPU TIME: 937.453592 s ] <<<<< .. + +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 9.441566 GB ] [ VIRT MEM : 26.287693 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.555281 s ] [ CPU TIME: 937.532626 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 9.441566 GB ] [ VIRT MEM : 26.287693 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.555666 s ] [ CPU TIME: 937.560539 s ] <<<<< .. + +* Number of generators 1 + +.. >>>>> [ RES MEM : 9.441566 GB ] [ VIRT MEM : 26.287693 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.556051 s ] [ CPU TIME: 937.588260 s ] <<<<< .. + +* Number of selectors 1 +* Number of comb teeth 1 +* Number of core MOs 5 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -192.8068186392815 +* Estimated memory/thread (Gb) 0.1490116119384766E-06 +* Number of virtual MOs 0 +* Number of active MOs 95 + Active MOs: + 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 81 82 83 + 84 85 86 87 88 89 + 90 91 92 93 94 95 + 96 97 98 99 100 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 9.442703 GB ] [ VIRT MEM : 33.164272 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 51.029448 s ] [ CPU TIME: 955.764924 s ] <<<<< .. + +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 9.442287 GB ] [ VIRT MEM : 33.164272 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 51.701391 s ] [ CPU TIME: 968.620655 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 9.442287 GB ] [ VIRT MEM : 33.164272 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 56.364968 s ] [ CPU TIME: 999.774485 s ] <<<<< .. + +* Number of generators 1 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Saved determinants 5 +* Number of unique beta determinants 5 +* Number of unique alpha determinants 5 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 9.442322 GB ] [ VIRT MEM : 33.164280 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 58.476368 s ] [ CPU TIME: 1014.249460 s ] <<<<< .. + +* Number of selectors 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio -0.3005048140126124E-02 + +Summary at N_det = 5 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -192.80681864 +# PT2 -0.58691957 0.00000000 +# rPT2 -0.50104243 0.00000000 +# +# E+PT2 -193.39373821 0.00000000 +# E+rPT2 -193.30786107 0.00000000 +# ============ ============================= + + N_det = 5 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -192.806818639282 + Variance = 2.08421715242428 + PT norm = 0.414001159602699 + PT2 = -0.586919574679962 + rPT2 = -0.501042425962598 + E+PT2 = -193.393738213961 +/- 0.000000000000000E+000 + E+rPT2 = -193.307861065244 +/- 0.000000000000000E+000 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 9.442322 GB ] [ VIRT MEM : 33.164280 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 58.478445 s ] [ CPU TIME: 1014.396540 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 = 156.890015661540 + Ven = -762.792455420877 + Vee = 220.316148983525 + Vecp = 0.000000000000000E+000 + T = 192.779472136531 + + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 9.450279 GB ] [ VIRT MEM : 33.199436 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 58.534880 s ] [ CPU TIME: 1018.328952 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 9.450279 GB ] [ VIRT MEM : 33.199436 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 58.538435 s ] [ CPU TIME: 1018.571115 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 9.450279 GB ] [ VIRT MEM : 33.199436 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 58.541659 s ] [ CPU TIME: 1018.789764 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 9.451130 GB ] [ VIRT MEM : 33.199436 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 62.847566 s ] [ CPU TIME: 1085.257647 s ] <<<<< .. + +* Energy of state 1 -192.8390094636525 +* S^2 of state 1 0.000000000000000 +* Saved determinants 5 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 5 +* Number of unique alpha determinants 5 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 9.451302 GB ] [ VIRT MEM : 33.199436 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 69.877374 s ] [ CPU TIME: 1106.383999 s ] <<<<< .. + +* Number of generators 5 + +.. >>>>> [ RES MEM : 9.451302 GB ] [ VIRT MEM : 33.199436 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 69.877753 s ] [ CPU TIME: 1106.411810 s ] <<<<< .. + +* Number of selectors 5 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -192.8390094636525 + +.. >>>>> [ RES MEM : 12.888714 GB ] [ VIRT MEM : 36.637924 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 74.604192 s ] [ CPU TIME: 1137.929201 s ] <<<<< .. + +* Number of generators 5 + +.. >>>>> [ RES MEM : 12.888714 GB ] [ VIRT MEM : 36.637924 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 74.604477 s ] [ CPU TIME: 1137.929434 s ] <<<<< .. + +* Number of selectors 5 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 5 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.5455405823886395E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 4 -193.3850277427 0.00 1.9788005832 0.1566064647 0.4216 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 12.889286 GB ] [ VIRT MEM : 36.637924 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 84.071862 s ] [ CPU TIME: 1185.299724 s ] <<<<< .. + +* Number of generators 5 + +.. >>>>> [ RES MEM : 12.889286 GB ] [ VIRT MEM : 36.637924 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 84.072160 s ] [ CPU TIME: 1185.299970 s ] <<<<< .. + +* Number of selectors 5 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.6104044117296800E-01 + +Summary at N_det = 5 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -192.83900946 +# PT2 -0.54601828 0.00000000 +# rPT2 -0.47208648 0.00000000 +# +# E+PT2 -193.38502774 0.00000000 +# E+rPT2 -193.31109595 0.00000000 +# ============ ============================= + + N_det = 5 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -192.839009463653 + Variance = 1.97880058316889 + PT norm = 0.395735346743212 + PT2 = -0.546018279055283 + rPT2 = -0.472086483810950 + E+PT2 = -193.385027742708 +/- 0.000000000000000E+000 + E+rPT2 = -193.311095947463 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015661540 + Ven = -762.839137970241 + Vee = 220.271618241107 + Vecp = 0.000000000000000E+000 + T = 192.838494603942 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5010 -193.36383622 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 12.889294 GB ] [ VIRT MEM : 36.637924 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 91.758407 s ] [ CPU TIME: 1246.049885 s ] <<<<< .. + +* Energy of state 1 -192.8702424846812 +* S^2 of state 1 0.000000000000000 +* Saved determinants 10 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 10 +* Number of unique alpha determinants 10 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 12.889469 GB ] [ VIRT MEM : 36.637962 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 93.231444 s ] [ CPU TIME: 1262.924846 s ] <<<<< .. + +* Number of generators 10 + +.. >>>>> [ RES MEM : 12.889469 GB ] [ VIRT MEM : 36.637962 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 93.231822 s ] [ CPU TIME: 1262.952200 s ] <<<<< .. + +* Number of selectors 10 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -192.8702424846812 + +.. >>>>> [ RES MEM : 12.889469 GB ] [ VIRT MEM : 36.637962 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 95.869617 s ] [ CPU TIME: 1292.321728 s ] <<<<< .. + +* Number of generators 10 + +.. >>>>> [ RES MEM : 12.889469 GB ] [ VIRT MEM : 36.637962 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 95.869900 s ] [ CPU TIME: 1292.321959 s ] <<<<< .. + +* Number of selectors 10 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 10 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.5509557947516441E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 9 -193.3852760949 0.00 1.8842709871 0.1467290591 0.4336 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 12.889679 GB ] [ VIRT MEM : 36.637962 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 105.607834 s ] [ CPU TIME: 1340.580261 s ] <<<<< .. + +* Number of generators 10 + +.. >>>>> [ RES MEM : 12.889679 GB ] [ VIRT MEM : 36.637962 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 105.608133 s ] [ CPU TIME: 1340.580508 s ] <<<<< .. + +* Number of selectors 10 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.1211662965172666 + +Summary at N_det = 10 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -192.87024248 +# PT2 -0.51503361 0.00000000 +# rPT2 -0.44913278 0.00000000 +# +# E+PT2 -193.38527609 0.00000000 +# E+rPT2 -193.31937526 0.00000000 +# ============ ============================= + + N_det = 10 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -192.870242484681 + Variance = 1.88427098709012 + PT norm = 0.383052292862338 + PT2 = -0.515033610219736 + rPT2 = -0.449132780012338 + E+PT2 = -193.385276094901 +/- 0.000000000000000E+000 + E+rPT2 = -193.319375264694 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015661540 + Ven = -762.882941681284 + Vee = 220.233084860984 + Vecp = 0.000000000000000E+000 + T = 192.889598674078 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4721 -193.48137582 + -0.5010 -193.41570143 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 12.889679 GB ] [ VIRT MEM : 36.637962 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 110.840161 s ] [ CPU TIME: 1392.253559 s ] <<<<< .. + +* Energy of state 1 -192.8953141278300 +* S^2 of state 1 0.5858189045311234E-03 +* Saved determinants 20 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 19 +* Number of unique alpha determinants 19 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 12.889790 GB ] [ VIRT MEM : 36.638004 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 120.723366 s ] [ CPU TIME: 1438.664435 s ] <<<<< .. + +* Number of generators 20 + +.. >>>>> [ RES MEM : 12.889790 GB ] [ VIRT MEM : 36.638004 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 120.723744 s ] [ CPU TIME: 1438.691828 s ] <<<<< .. + +* Number of selectors 20 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -192.8953141278300 + +.. >>>>> [ RES MEM : 12.889790 GB ] [ VIRT MEM : 36.638004 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 123.359281 s ] [ CPU TIME: 1468.127232 s ] <<<<< .. + +* Number of generators 20 + +.. >>>>> [ RES MEM : 12.889790 GB ] [ VIRT MEM : 36.638004 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 123.359564 s ] [ CPU TIME: 1468.127464 s ] <<<<< .. + +* Number of selectors 20 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 20 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.5617862194776535E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 19 -193.3871318485 0.00 1.8209153874 0.1385167702 0.4384 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 12.890198 GB ] [ VIRT MEM : 36.638004 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 132.330414 s ] [ CPU TIME: 1518.466696 s ] <<<<< .. + +* Number of generators 20 + +.. >>>>> [ RES MEM : 12.890198 GB ] [ VIRT MEM : 36.638004 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 132.330702 s ] [ CPU TIME: 1518.466932 s ] <<<<< .. + +* Number of selectors 20 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.1676270910881150 + +Summary at N_det = 20 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -192.89531413 +# PT2 -0.49181772 0.00000000 +# rPT2 -0.43198109 0.00000000 +# +# E+PT2 -193.38713185 0.00000000 +# E+rPT2 -193.32729522 0.00000000 +# ============ ============================= + + N_det = 20 + N_states = 1 + + * State 1 + < S^2 > = 5.858189045311234E-004 + E = -192.895314127830 + Variance = 1.82091538738936 + PT norm = 0.372178411801021 + PT2 = -0.491817720682579 + rPT2 = -0.431981094658402 + E+PT2 = -193.387131848513 +/- 0.000000000000000E+000 + E+rPT2 = -193.327295222488 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015661540 + Ven = -762.894899664328 + Vee = 220.190341424029 + Vecp = 0.000000000000000E+000 + T = 192.919228450929 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4491 -193.52676670 + -0.4721 -193.50038062 + -0.5010 -193.44638140 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 12.890198 GB ] [ VIRT MEM : 36.638004 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 137.969550 s ] [ CPU TIME: 1606.706787 s ] <<<<< .. + +* Energy of state 1 -192.9226936364302 +* S^2 of state 1 0.3061122493961486E-02 +* Saved determinants 40 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 28 +* Number of unique alpha determinants 28 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 12.890335 GB ] [ VIRT MEM : 36.638065 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 140.192632 s ] [ CPU TIME: 1634.621814 s ] <<<<< .. + +* Number of generators 40 + +.. >>>>> [ RES MEM : 12.890335 GB ] [ VIRT MEM : 36.638065 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 140.193009 s ] [ CPU TIME: 1634.649433 s ] <<<<< .. + +* Number of selectors 40 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -192.9226936364302 + +.. >>>>> [ RES MEM : 12.890335 GB ] [ VIRT MEM : 36.638065 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 142.843805 s ] [ CPU TIME: 1670.950943 s ] <<<<< .. + +* Number of generators 40 + +.. >>>>> [ RES MEM : 12.890335 GB ] [ VIRT MEM : 36.638065 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 142.844101 s ] [ CPU TIME: 1670.951175 s ] <<<<< .. + +* Number of selectors 40 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 40 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.5834470689296723E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 39 -193.3909360477 0.00 1.7600907802 0.1300871051 0.7478 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 12.891289 GB ] [ VIRT MEM : 36.638065 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 152.572761 s ] [ CPU TIME: 1747.159668 s ] <<<<< .. + +* Number of generators 40 + +.. >>>>> [ RES MEM : 12.891289 GB ] [ VIRT MEM : 36.638065 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 152.573046 s ] [ CPU TIME: 1747.159902 s ] <<<<< .. + +* Number of selectors 40 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.2163239063572550 + +Summary at N_det = 40 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -192.92269364 +# PT2 -0.46824241 0.00000000 +# rPT2 -0.41434188 0.00000000 +# +# E+PT2 -193.39093605 0.00000000 +# E+rPT2 -193.33703551 0.00000000 +# ============ ============================= + + N_det = 40 + N_states = 1 + + * State 1 + < S^2 > = 3.061122493961486E-003 + E = -192.922693636430 + Variance = 1.76009078019489 + PT norm = 0.360675900376222 + PT2 = -0.468242411261178 + rPT2 = -0.414341876075729 + E+PT2 = -193.390936047691 +/- 0.000000000000000E+000 + E+rPT2 = -193.337035512506 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015661540 + Ven = -762.897167649226 + Vee = 220.139665053185 + Vecp = 0.000000000000000E+000 + T = 192.944793298071 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4320 -193.56583306 + -0.4491 -193.54718907 + -0.4721 -193.52140806 + -0.5010 -193.47414667 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 12.892651 GB ] [ VIRT MEM : 36.649948 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 158.596908 s ] [ CPU TIME: 1822.360815 s ] <<<<< .. + +* Energy of state 1 -192.9562556818801 +* S^2 of state 1 0.8325511169156190E-02 +* Saved determinants 80 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 39 +* Number of unique alpha determinants 39 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 12.892906 GB ] [ VIRT MEM : 36.650131 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 162.429569 s ] [ CPU TIME: 1846.205944 s ] <<<<< .. + +* Number of generators 80 + +.. >>>>> [ RES MEM : 12.892906 GB ] [ VIRT MEM : 36.650131 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 162.429971 s ] [ CPU TIME: 1846.235325 s ] <<<<< .. + +* Number of selectors 80 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -192.9562556818801 + +.. >>>>> [ RES MEM : 12.892906 GB ] [ VIRT MEM : 36.650131 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 165.310119 s ] [ CPU TIME: 1889.109721 s ] <<<<< .. + +* Number of generators 80 + +.. >>>>> [ RES MEM : 12.892906 GB ] [ VIRT MEM : 36.650131 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 165.310405 s ] [ CPU TIME: 1889.109955 s ] <<<<< .. + +* Number of selectors 80 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 80 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.6267687678337098E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 76 -193.3903137325 0.00 1.6765798470 0.1177931414 0.9607 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 12.896103 GB ] [ VIRT MEM : 36.650131 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 175.298745 s ] [ CPU TIME: 1990.133064 s ] <<<<< .. + +* Number of generators 80 + +.. >>>>> [ RES MEM : 12.896103 GB ] [ VIRT MEM : 36.650131 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 175.299029 s ] [ CPU TIME: 1990.133299 s ] <<<<< .. + +* Number of selectors 80 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.2758696594488022 + +Summary at N_det = 80 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -192.95625568 +# PT2 -0.43405805 0.00000000 +# rPT2 -0.38831697 0.00000000 +# +# E+PT2 -193.39031373 0.00000000 +# E+rPT2 -193.34457266 0.00000000 +# ============ ============================= + + N_det = 80 + N_states = 1 + + * State 1 + < S^2 > = 8.325511169156190E-003 + E = -192.956255681880 + Variance = 1.67657984695084 + PT norm = 0.343210054407767 + PT2 = -0.434058050653763 + rPT2 = -0.388316974366143 + E+PT2 = -193.390313732534 +/- 0.000000000000000E+000 + E+rPT2 = -193.344572656246 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015661540 + Ven = -762.931880106288 + Vee = 220.096364210936 + Vecp = 0.000000000000000E+000 + T = 192.989244551932 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4143 -193.45703421 + -0.4320 -193.49585488 + -0.4491 -193.50906358 + -0.4721 -193.50689653 + -0.5010 -193.48005818 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 12.899075 GB ] [ VIRT MEM : 36.650200 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 180.546219 s ] [ CPU TIME: 2053.501422 s ] <<<<< .. + +* Energy of state 1 -192.9890597024864 +* S^2 of state 1 0.1401626931230207E-01 +* Saved determinants 160 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 83 +* Number of unique alpha determinants 82 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 12.899132 GB ] [ VIRT MEM : 36.650200 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 184.153453 s ] [ CPU TIME: 2081.400709 s ] <<<<< .. + +* Number of generators 160 + +.. >>>>> [ RES MEM : 12.899132 GB ] [ VIRT MEM : 36.650200 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 184.153840 s ] [ CPU TIME: 2081.428661 s ] <<<<< .. + +* Number of selectors 160 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -192.9890597024864 + +.. >>>>> [ RES MEM : 12.899132 GB ] [ VIRT MEM : 36.650200 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 186.806669 s ] [ CPU TIME: 2117.727181 s ] <<<<< .. + +* Number of generators 160 + +.. >>>>> [ RES MEM : 12.899132 GB ] [ VIRT MEM : 36.650200 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 186.806955 s ] [ CPU TIME: 2117.727414 s ] <<<<< .. + +* Number of selectors 160 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 160 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.7134121656417847E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 68 -193.3829954101 0.617E-02 1.5804792961 0.1041057041 1.0245 + 154 -193.3926344010 0.00 1.5864077467 0.1079099485 1.5102 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 12.900467 GB ] [ VIRT MEM : 36.650200 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 196.916286 s ] [ CPU TIME: 2254.668605 s ] <<<<< .. + +* Number of generators 160 + +.. >>>>> [ RES MEM : 12.900467 GB ] [ VIRT MEM : 36.650200 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 196.916571 s ] [ CPU TIME: 2254.668841 s ] <<<<< .. + +* Number of selectors 160 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.3316288508558738 + +Summary at N_det = 160 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -192.98905970 +# PT2 -0.40357470 0.00000000 +# rPT2 -0.36426670 0.00000000 +# +# E+PT2 -193.39263440 0.00000000 +# E+rPT2 -193.35332640 0.00000000 +# ============ ============================= + + N_det = 160 + N_states = 1 + + * State 1 + < S^2 > = 1.401626931230207E-002 + E = -192.989059702486 + Variance = 1.58640774667825 + PT norm = 0.328496496903389 + PT2 = -0.403574698499728 + rPT2 = -0.364266697897438 + E+PT2 = -193.392634400986 +/- 0.000000000000000E+000 + E+rPT2 = -193.353326400384 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015661540 + Ven = -762.928068194991 + Vee = 220.038793678836 + Vecp = 0.000000000000000E+000 + T = 193.010199152128 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3883 -193.48591105 + -0.4143 -193.47133323 + -0.4320 -193.48852704 + -0.4491 -193.49814355 + -0.4721 -193.49956321 + -0.5010 -193.48281759 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 12.909363 GB ] [ VIRT MEM : 36.650360 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 204.178175 s ] [ CPU TIME: 2333.400459 s ] <<<<< .. + +* Energy of state 1 -193.0329929895478 +* S^2 of state 1 0.1165018479097316E-01 +* Saved determinants 320 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 133 +* Number of unique alpha determinants 133 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 12.909592 GB ] [ VIRT MEM : 36.650360 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 215.670919 s ] [ CPU TIME: 2369.234308 s ] <<<<< .. + +* Number of generators 320 + +.. >>>>> [ RES MEM : 12.909592 GB ] [ VIRT MEM : 36.650360 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 215.671316 s ] [ CPU TIME: 2369.263104 s ] <<<<< .. + +* Number of selectors 320 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -193.0329929895478 + +.. >>>>> [ RES MEM : 12.909592 GB ] [ VIRT MEM : 36.650360 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 218.327554 s ] [ CPU TIME: 2405.659016 s ] <<<<< .. + +* Number of generators 320 + +.. >>>>> [ RES MEM : 12.909592 GB ] [ VIRT MEM : 36.650360 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 218.327839 s ] [ CPU TIME: 2405.659251 s ] <<<<< .. + +* Number of selectors 320 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 320 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.8866989612579345E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -193.3187411807 0.880E-01 1.2945638201 0.0704518318 1.0277 + 217 -193.3965436561 0.279E-02 1.4686604333 0.0948672547 2.0458 + 313 -193.3965673272 0.00 1.4717653096 0.0947639532 2.6133 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 12.910023 GB ] [ VIRT MEM : 36.650360 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 229.810690 s ] [ CPU TIME: 2623.117172 s ] <<<<< .. + +* Number of generators 320 + +.. >>>>> [ RES MEM : 12.910023 GB ] [ VIRT MEM : 36.650360 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 229.810977 s ] [ CPU TIME: 2623.117407 s ] <<<<< .. + +* Number of selectors 320 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.4035251924493806 + +Summary at N_det = 320 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -193.03299299 +# PT2 -0.36357434 0.00000000 +# rPT2 -0.33210295 0.00000000 +# +# E+PT2 -193.39656733 0.00000000 +# E+rPT2 -193.36509594 0.00000000 +# ============ ============================= + + N_det = 320 + N_states = 1 + + * State 1 + < S^2 > = 1.165018479097316E-002 + E = -193.032992989548 + Variance = 1.47176530958708 + PT norm = 0.307837543506047 + PT2 = -0.363574337611122 + rPT2 = -0.332102949271487 + E+PT2 = -193.396567327159 +/- 0.000000000000000E+000 + E+rPT2 = -193.365095938819 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015661540 + Ven = -762.948908546868 + Vee = 219.983150245534 + Vecp = 0.000000000000000E+000 + T = 193.042749650246 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3643 -193.48662090 + -0.3883 -193.48635156 + -0.4143 -193.47888174 + -0.4320 -193.48678906 + -0.4491 -193.49291287 + -0.4721 -193.49487466 + -0.5010 -193.48442348 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 12.923672 GB ] [ VIRT MEM : 36.787247 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 236.667530 s ] [ CPU TIME: 2720.873361 s ] <<<<< .. + +* Energy of state 1 -193.0764908900063 +* S^2 of state 1 0.1169900371727733E-01 +* Saved determinants 640 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 197 +* Number of unique alpha determinants 197 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 12.923683 GB ] [ VIRT MEM : 36.787247 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 241.364659 s ] [ CPU TIME: 2771.155343 s ] <<<<< .. + +* Number of generators 640 + +.. >>>>> [ RES MEM : 12.923683 GB ] [ VIRT MEM : 36.787247 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 241.365040 s ] [ CPU TIME: 2771.182966 s ] <<<<< .. + +* Number of selectors 640 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -193.0764908900063 + +.. >>>>> [ RES MEM : 12.923683 GB ] [ VIRT MEM : 36.787247 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 244.019642 s ] [ CPU TIME: 2807.461506 s ] <<<<< .. + +* Number of generators 640 + +.. >>>>> [ RES MEM : 12.923683 GB ] [ VIRT MEM : 36.787247 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 244.019930 s ] [ CPU TIME: 2807.461744 s ] <<<<< .. + +* Number of selectors 640 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 640 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1233272552490234E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -193.3198934950 0.832E-01 1.0859759098 0.0599320136 1.4648 + 264 -193.3993179860 0.361E-02 1.3585391840 0.0816062155 2.5090 + 423 -193.3984756624 0.287E-02 1.3580008026 0.0812476368 3.5120 + 576 -193.4011408011 0.265E-02 1.3762727184 0.0816037479 4.5230 + 630 -193.3995404422 0.00 1.3572852650 0.0817194964 4.8445 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 12.926697 GB ] [ VIRT MEM : 36.787247 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 257.227767 s ] [ CPU TIME: 3179.643396 s ] <<<<< .. + +* Number of generators 640 + +.. >>>>> [ RES MEM : 12.926697 GB ] [ VIRT MEM : 36.787247 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 257.228056 s ] [ CPU TIME: 3179.643634 s ] <<<<< .. + +* Number of selectors 640 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.4731187956851489 + +Summary at N_det = 640 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -193.07649089 +# PT2 -0.32304955 0.00000000 +# rPT2 -0.29864448 0.00000000 +# +# E+PT2 -193.39954044 0.00000000 +# E+rPT2 -193.37513537 0.00000000 +# ============ ============================= + + N_det = 640 + N_states = 1 + + * State 1 + < S^2 > = 1.169900371727733E-002 + E = -193.076490890006 + Variance = 1.35728526500047 + PT norm = 0.285866221099521 + PT2 = -0.323049552193540 + rPT2 = -0.298644476020722 + E+PT2 = -193.399540442200 +/- 0.000000000000000E+000 + E+rPT2 = -193.375135366027 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015661540 + Ven = -762.966165800317 + Vee = 219.927950856809 + Vecp = 0.000000000000000E+000 + T = 193.071708391961 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3321 -193.46474554 + -0.3643 -193.47467548 + -0.3883 -193.47804334 + -0.4143 -193.47591733 + -0.4320 -193.48132977 + -0.4491 -193.48610459 + -0.4721 -193.48849656 + =========== =================== + +* Number of unique alpha determinants 336 +* Number of unique beta determinants 336 +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 12.927074 GB ] [ VIRT MEM : 36.787247 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 265.779195 s ] [ CPU TIME: 3244.858418 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 12.927074 GB ] [ VIRT MEM : 36.787247 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 265.780644 s ] [ CPU TIME: 3244.945262 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 12.927074 GB ] [ VIRT MEM : 36.787247 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 265.781893 s ] [ CPU TIME: 3245.034519 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 12.927074 GB ] [ VIRT MEM : 36.787247 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 265.782738 s ] [ CPU TIME: 3245.094941 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 12.927074 GB ] [ VIRT MEM : 36.787247 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 265.783142 s ] [ CPU TIME: 3245.123019 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1280 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.2814713865518570E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -193.0766046304 0.011714 0.112E-01 + 2 -193.1184414272 0.015372 0.191E-03 + 3 -193.1190982184 0.016002 0.199E-04 + 4 -193.1191484864 0.015957 0.208E-05 + 5 -193.1191536560 0.015982 0.161E-06 + 6 -193.1191542159 0.015995 0.167E-07 + 7 -193.1191542736 0.016000 0.162E-08 + 8 -193.1191542794 0.016001 0.125E-09 + 9 -193.1191542798 0.016001 0.781E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 12.929790 GB ] [ VIRT MEM : 36.816967 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 265.855784 s ] [ CPU TIME: 3250.303170 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 12.929790 GB ] [ VIRT MEM : 36.816967 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 265.856191 s ] [ CPU TIME: 3250.332366 s ] <<<<< .. + +* Energy of state 1 -193.1191542798226 +* S^2 of state 1 0.1600132125935326E-01 +* Saved determinants 1280 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 12.929871 GB ] [ VIRT MEM : 36.816967 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 274.632614 s ] [ CPU TIME: 3291.529582 s ] <<<<< .. + +* Number of generators 1280 + +.. >>>>> [ RES MEM : 12.929871 GB ] [ VIRT MEM : 36.816967 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 274.632999 s ] [ CPU TIME: 3291.557865 s ] <<<<< .. + +* Number of selectors 1280 +* Number of comb teeth 46 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -193.1191542798226 + +.. >>>>> [ RES MEM : 12.929871 GB ] [ VIRT MEM : 36.816967 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 277.301841 s ] [ CPU TIME: 3327.980884 s ] <<<<< .. + +* Number of generators 1280 + +.. >>>>> [ RES MEM : 12.929871 GB ] [ VIRT MEM : 36.816967 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 277.302142 s ] [ CPU TIME: 3327.981132 s ] <<<<< .. + +* Number of selectors 1280 +* Number of comb teeth 46 +* pt2_n_tasks_max 1 +* Number of tasks 1280 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1926553845405578E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -193.4059903345 0.201E-03 1.2512914592 0.0704021158 2.2676 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 12.937134 GB ] [ VIRT MEM : 36.845154 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 288.508439 s ] [ CPU TIME: 3558.988604 s ] <<<<< .. + +* Number of generators 1280 + +.. >>>>> [ RES MEM : 12.937134 GB ] [ VIRT MEM : 36.845154 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 288.508730 s ] [ CPU TIME: 3558.988843 s ] <<<<< .. + +* Number of selectors 1280 +* Number of comb teeth 46 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.5370095917706429 + +Summary at N_det = 1280 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -193.11915428 +# PT2 -0.28686159 0.00016203 +# rPT2 -0.26799035 0.00015137 +# +# E+PT2 -193.40601587 0.00016203 +# E+rPT2 -193.38714463 0.00015137 +# ============ ============================= + + N_det = 1280 + N_states = 1 + + * State 1 + < S^2 > = 1.600132125935326E-002 + E = -193.119154279823 + Variance = 1.25089281874332 + PT norm = 0.265363181872788 + PT2 = -0.286861594673552 + rPT2 = -0.267990352336350 + E+PT2 = -193.406015874496 +/- 1.620260507969278E-004 + E+rPT2 = -193.387144632159 +/- 1.513671374871548E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015661540 + Ven = -762.962855600042 + Vee = 219.863018187496 + Vecp = 0.000000000000000E+000 + T = 193.090667471183 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2986 -193.49213434 + -0.3321 -193.47861924 + -0.3643 -193.47932723 + -0.3883 -193.48027881 + -0.4143 -193.47842624 + -0.4320 -193.48169416 + -0.4491 -193.48495617 + =========== =================== + +* Number of unique alpha determinants 592 +* Number of unique beta determinants 592 + +.. >>>>> [ RES MEM : 12.937248 GB ] [ VIRT MEM : 36.845154 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 297.535493 s ] [ CPU TIME: 3634.598818 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 2560 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.5268517881631851E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -193.1192024788 0.015987 0.118E-01 + 2 -193.1645971765 0.017572 0.217E-03 + 3 -193.1653845567 0.017555 0.429E-04 + 4 -193.1654639262 0.017139 0.760E-05 + 5 -193.1654794947 0.016995 0.776E-06 + 6 -193.1654824462 0.016888 0.880E-07 + 7 -193.1654827807 0.016857 0.103E-07 + 8 -193.1654828156 0.016853 0.860E-09 + 9 -193.1654828185 0.016853 0.661E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 12.939453 GB ] [ VIRT MEM : 36.999775 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 297.593057 s ] [ CPU TIME: 3638.714134 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 12.939453 GB ] [ VIRT MEM : 36.999775 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 297.593468 s ] [ CPU TIME: 3638.743801 s ] <<<<< .. + +* Energy of state 1 -193.1654828184892 +* S^2 of state 1 0.1685315145699543E-01 +* Saved determinants 2560 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 12.939743 GB ] [ VIRT MEM : 37.000023 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 299.204509 s ] [ CPU TIME: 3665.333396 s ] <<<<< .. + +* Number of generators 2560 + +.. >>>>> [ RES MEM : 12.939743 GB ] [ VIRT MEM : 37.000023 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 299.204897 s ] [ CPU TIME: 3665.361808 s ] <<<<< .. + +* Number of selectors 2560 +* Number of comb teeth 59 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -193.1654828184892 + +.. >>>>> [ RES MEM : 12.940239 GB ] [ VIRT MEM : 37.000023 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 301.863467 s ] [ CPU TIME: 3701.756894 s ] <<<<< .. + +* Number of generators 2560 + +.. >>>>> [ RES MEM : 12.940239 GB ] [ VIRT MEM : 37.000023 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 301.863758 s ] [ CPU TIME: 3701.757134 s ] <<<<< .. + +* Number of selectors 2560 +* Number of comb teeth 59 +* pt2_n_tasks_max 1 +* Number of tasks 2560 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.3312886953353882E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -193.4157957924 0.851E-03 1.1386620956 0.0594595801 3.9722 + 10 -193.4156895723 0.240E-03 1.1376961454 0.0594482990 5.0522 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 12.970592 GB ] [ VIRT MEM : 37.000099 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 316.420551 s ] [ CPU TIME: 4134.396566 s ] <<<<< .. + +* Number of generators 2560 + +.. >>>>> [ RES MEM : 12.970592 GB ] [ VIRT MEM : 37.000099 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 316.420845 s ] [ CPU TIME: 4134.396809 s ] <<<<< .. + +* Number of selectors 2560 +* Number of comb teeth 59 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.6020417862320580 + +Summary at N_det = 2560 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -193.16548282 +# PT2 -0.25012201 0.00020284 +# rPT2 -0.23608986 0.00019146 +# +# E+PT2 -193.41560482 0.00020284 +# E+rPT2 -193.40157268 0.00019146 +# ============ ============================= + + N_det = 2560 + N_states = 1 + + * State 1 + < S^2 > = 1.685315145699543E-002 + E = -193.165482818489 + Variance = 1.13709922218907 + PT norm = 0.243794174823978 + PT2 = -0.250122005670570 + rPT2 = -0.236089863080462 + E+PT2 = -193.415604824160 +/- 2.028351414426437E-004 + E+rPT2 = -193.401572681570 +/- 1.914558482877794E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015661540 + Ven = -762.957312718977 + Vee = 219.790294652752 + Vecp = 0.000000000000000E+000 + T = 193.111519586196 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2680 -193.50835212 + -0.2986 -193.50108921 + -0.3321 -193.49022414 + -0.3643 -193.48727769 + -0.3883 -193.48627050 + -0.4143 -193.48393899 + -0.4320 -193.48551410 + =========== =================== + +* Number of unique alpha determinants 1085 +* Number of unique beta determinants 1085 + +.. >>>>> [ RES MEM : 12.970600 GB ] [ VIRT MEM : 37.000099 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 324.701042 s ] [ CPU TIME: 4237.942090 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 5120 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1011999696493149E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -193.1655589501 0.016811 0.128E-01 + 2 -193.2144344723 0.015477 0.225E-03 + 3 -193.2153140252 0.015569 0.157E-04 + 4 -193.2153609712 0.015426 0.250E-05 + 5 -193.2153652435 0.015435 0.311E-06 + 6 -193.2153659601 0.015417 0.267E-07 + 7 -193.2153660562 0.015410 0.253E-08 + 8 -193.2153660656 0.015407 0.280E-09 + 9 -193.2153660666 0.015407 0.352E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 12.979416 GB ] [ VIRT MEM : 37.180275 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 324.788943 s ] [ CPU TIME: 4244.153529 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 12.979416 GB ] [ VIRT MEM : 37.180275 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 324.789341 s ] [ CPU TIME: 4244.182281 s ] <<<<< .. + +* Energy of state 1 -193.2153660666312 +* S^2 of state 1 0.1540694417387924E-01 +* Saved determinants 5120 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 12.978951 GB ] [ VIRT MEM : 37.179356 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 328.141028 s ] [ CPU TIME: 4291.684551 s ] <<<<< .. + +* Number of generators 5120 + +.. >>>>> [ RES MEM : 12.978951 GB ] [ VIRT MEM : 37.179356 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 328.141436 s ] [ CPU TIME: 4291.713657 s ] <<<<< .. + +* Number of selectors 5120 +* Number of comb teeth 72 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -193.2153660666312 + +.. >>>>> [ RES MEM : 12.979198 GB ] [ VIRT MEM : 37.179356 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 331.162029 s ] [ CPU TIME: 4333.833045 s ] <<<<< .. + +* Number of generators 5120 + +.. >>>>> [ RES MEM : 12.979198 GB ] [ VIRT MEM : 37.179356 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 331.162334 s ] [ CPU TIME: 4333.833298 s ] <<<<< .. + +* Number of selectors 5120 +* Number of comb teeth 72 +* pt2_n_tasks_max 1 +* Number of tasks 5120 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.6085514426231384E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -193.4278511010 0.532E-03 1.0245940165 0.0480920868 7.7394 + 18 -193.4273133270 0.194E-03 1.0213255790 0.0480048920 9.1839 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.046329 GB ] [ VIRT MEM : 37.239746 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 352.984763 s ] [ CPU TIME: 5084.054052 s ] <<<<< .. + +* Number of generators 5120 + +.. >>>>> [ RES MEM : 13.046329 GB ] [ VIRT MEM : 37.239746 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 352.985064 s ] [ CPU TIME: 5084.054302 s ] <<<<< .. + +* Number of selectors 5120 +* Number of comb teeth 72 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.6680414006480689 + +Summary at N_det = 5120 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -193.21536607 +# PT2 -0.21197739 0.00019223 +# rPT2 -0.20226668 0.00018342 +# +# E+PT2 -193.42734346 0.00019223 +# E+rPT2 -193.41763274 0.00018342 +# ============ ============================= + + N_det = 5120 + N_states = 1 + + * State 1 + < S^2 > = 1.540694417387924E-002 + E = -193.215366066631 + Variance = 1.02152992123063 + PT norm = 0.219110625669477 + PT2 = -0.211977391197428 + rPT2 = -0.202266676034524 + E+PT2 = -193.427343457829 +/- 1.922282648731189E-004 + E+rPT2 = -193.417632742666 +/- 1.834222600633721E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015661540 + Ven = -762.964821345102 + Vee = 219.724256779060 + Vecp = 0.000000000000000E+000 + T = 193.135182837871 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2361 -193.51367382 + -0.2680 -193.51136336 + -0.2986 -193.50654158 + -0.3321 -193.49848007 + -0.3643 -193.49461419 + -0.3883 -193.49265061 + -0.4143 -193.49005061 + =========== =================== + +* Number of unique alpha determinants 2049 +* Number of unique beta determinants 2049 + +.. >>>>> [ RES MEM : 13.046974 GB ] [ VIRT MEM : 37.239746 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 358.499864 s ] [ CPU TIME: 5160.480637 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 10240 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1975796371698380E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -193.2153799234 0.015421 0.123E-01 + 2 -193.2644097137 0.013437 0.278E-03 + 3 -193.2654467561 0.014142 0.306E-04 + 4 -193.2655105547 0.014089 0.569E-05 + 5 -193.2655182571 0.014102 0.450E-06 + 6 -193.2655194877 0.014085 0.440E-07 + 7 -193.2655196661 0.014079 0.672E-08 + 8 -193.2655196939 0.014077 0.102E-08 + 9 -193.2655196978 0.014076 0.148E-09 + 10 -193.2655196984 0.014076 0.237E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 13.062450 GB ] [ VIRT MEM : 37.439411 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 358.733096 s ] [ CPU TIME: 5177.219877 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 13.057549 GB ] [ VIRT MEM : 37.432522 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 358.734252 s ] [ CPU TIME: 5177.303934 s ] <<<<< .. + +* Energy of state 1 -193.2655196983617 +* S^2 of state 1 0.1407582126218943E-01 +* Saved determinants 10240 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.054913 GB ] [ VIRT MEM : 37.432320 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 363.731279 s ] [ CPU TIME: 5210.701795 s ] <<<<< .. + +* Number of generators 10240 + +.. >>>>> [ RES MEM : 13.054913 GB ] [ VIRT MEM : 37.432320 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 363.731692 s ] [ CPU TIME: 5210.731973 s ] <<<<< .. + +* Number of selectors 10240 +* Number of comb teeth 85 +* pt2_n_tasks_max 2 +* PT2 Energy denominator -193.2655196983617 + +.. >>>>> [ RES MEM : 13.057350 GB ] [ VIRT MEM : 37.431587 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 366.391667 s ] [ CPU TIME: 5247.422203 s ] <<<<< .. + +* Number of generators 10240 + +.. >>>>> [ RES MEM : 13.057350 GB ] [ VIRT MEM : 37.431587 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 366.391977 s ] [ CPU TIME: 5247.422461 s ] <<<<< .. + +* Number of selectors 10240 +* Number of comb teeth 85 +* pt2_n_tasks_max 2 +* Number of tasks 10514 +* Number of fragmented tasks 274 +* Number of threads for PT2 72 +* Memory (Gb) 0.1163440823554993 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -193.4396370129 0.211E-03 0.8993203678 0.0371731665 7.4941 + 8 -193.4398053357 0.318E-03 0.9004722703 0.0371939281 8.8408 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.198734 GB ] [ VIRT MEM : 37.565517 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 385.555027 s ] [ CPU TIME: 6003.924782 s ] <<<<< .. + +* Number of generators 10240 + +.. >>>>> [ RES MEM : 13.198734 GB ] [ VIRT MEM : 37.565517 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 385.555367 s ] [ CPU TIME: 6003.925072 s ] <<<<< .. + +* Number of selectors 10240 +* Number of comb teeth 85 +* pt2_n_tasks_max 2 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.7312441625894742 + +Summary at N_det = 10240 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -193.26551970 +# PT2 -0.17428564 0.00031836 +# rPT2 -0.16803573 0.00030694 +# +# E+PT2 -193.43980534 0.00031836 +# E+rPT2 -193.43355543 0.00030694 +# ============ ============================= + + N_det = 10240 + N_states = 1 + + * State 1 + < S^2 > = 1.407582126218943E-002 + E = -193.265519698362 + Variance = 0.900472270342362 + PT norm = 0.192857273818349 + PT2 = -0.174285637355589 + rPT2 = -0.168035728555409 + E+PT2 = -193.439805335717 +/- 3.183576500184679E-004 + E+rPT2 = -193.433555426917 +/- 3.069412974799304E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015661540 + Ven = -762.981318228011 + Vee = 219.661606291511 + Vecp = 0.000000000000000E+000 + T = 193.164176576598 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2023 -193.51171803 + -0.2361 -193.51257844 + -0.2680 -193.51171972 + -0.2986 -193.50880786 + -0.3321 -193.50318697 + -0.3643 -193.49968007 + -0.3883 -193.49756234 + =========== =================== + +* Number of unique alpha determinants 3822 +* Number of unique beta determinants 3822 + +.. >>>>> [ RES MEM : 13.200569 GB ] [ VIRT MEM : 37.561611 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 394.984193 s ] [ CPU TIME: 6086.126291 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 20480 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.3857600316405296E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -193.2655356829 0.014076 0.111E-01 + 2 -193.3104036292 0.010838 0.277E-03 + 3 -193.3114323618 0.011252 0.367E-04 + 4 -193.3114992498 0.011191 0.609E-05 + 5 -193.3115078199 0.011209 0.492E-06 + 6 -193.3115090710 0.011208 0.370E-07 + 7 -193.3115092245 0.011211 0.533E-08 + 8 -193.3115092474 0.011211 0.898E-09 + 9 -193.3115092511 0.011211 0.140E-09 + 10 -193.3115092517 0.011210 0.217E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 13.228081 GB ] [ VIRT MEM : 37.680733 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 395.610172 s ] [ CPU TIME: 6131.068455 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 13.208855 GB ] [ VIRT MEM : 37.657581 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 395.612894 s ] [ CPU TIME: 6131.265509 s ] <<<<< .. + +* Energy of state 1 -193.3115092516575 +* S^2 of state 1 0.1121012452099316E-01 +* Saved determinants 20480 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.213696 GB ] [ VIRT MEM : 37.661491 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 398.009190 s ] [ CPU TIME: 6172.279271 s ] <<<<< .. + +* Number of generators 20480 + +.. >>>>> [ RES MEM : 13.213696 GB ] [ VIRT MEM : 37.661491 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 398.009626 s ] [ CPU TIME: 6172.311068 s ] <<<<< .. + +* Number of selectors 20480 +* Number of comb teeth 98 +* pt2_n_tasks_max 3 +* PT2 Energy denominator -193.3115092516575 + +.. >>>>> [ RES MEM : 13.211342 GB ] [ VIRT MEM : 37.657581 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 400.865250 s ] [ CPU TIME: 6209.074025 s ] <<<<< .. + +* Number of generators 20480 + +.. >>>>> [ RES MEM : 13.211342 GB ] [ VIRT MEM : 37.657581 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 400.865584 s ] [ CPU TIME: 6209.074307 s ] <<<<< .. + +* Number of selectors 20480 +* Number of comb teeth 98 +* pt2_n_tasks_max 3 +* Number of tasks 21132 +* Number of fragmented tasks 326 +* Number of threads for PT2 72 +* Memory (Gb) 0.2272847950458527 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -193.4528309701 0.808E-03 0.7929633940 0.0279165152 10.8281 + 6 -193.4534657667 0.431E-03 0.7994707134 0.0279695074 11.8844 + 8 -193.4536097389 0.364E-03 0.8007085597 0.0279893643 13.3755 + 9 -193.4536301452 0.348E-03 0.8005589529 0.0279992579 14.3821 + 12 -193.4533478721 0.260E-03 0.7983500362 0.0279619460 15.6325 + 14 -193.4531078224 0.259E-03 0.7959955710 0.0279392445 18.8273 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.486679 GB ] [ VIRT MEM : 37.903881 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 429.148679 s ] [ CPU TIME: 7597.337470 s ] <<<<< .. + +* Number of generators 20480 + +.. >>>>> [ RES MEM : 13.486679 GB ] [ VIRT MEM : 37.903881 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 429.149045 s ] [ CPU TIME: 7597.337784 s ] <<<<< .. + +* Number of selectors 20480 +* Number of comb teeth 98 +* pt2_n_tasks_max 3 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.7850418673371292 + +Summary at N_det = 20480 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -193.31150925 +# PT2 -0.14163283 0.00018329 +# rPT2 -0.13778204 0.00017831 +# +# E+PT2 -193.45314209 0.00018329 +# E+rPT2 -193.44929129 0.00017831 +# ============ ============================= + + N_det = 20480 + N_states = 1 + + * State 1 + < S^2 > = 1.121012452099316E-002 + E = -193.311509251658 + Variance = 0.796012420056419 + PT norm = 0.167177960228366 + PT2 = -0.141632834891552 + rPT2 = -0.137782037691395 + E+PT2 = -193.453142086549 +/- 1.832885463182576E-004 + E+rPT2 = -193.449291289349 +/- 1.783051890231530E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015661540 + Ven = -763.027850783262 + Vee = 219.630150576537 + Vecp = 0.000000000000000E+000 + T = 193.196175293527 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1680 -193.52095591 + -0.2023 -193.51654546 + -0.2361 -193.51536839 + -0.2680 -193.51412238 + -0.2986 -193.51173861 + -0.3321 -193.50738029 + -0.3643 -193.50423334 + =========== =================== + +* Number of unique alpha determinants 7407 +* Number of unique beta determinants 7404 + +.. >>>>> [ RES MEM : 13.489700 GB ] [ VIRT MEM : 37.903881 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 438.505956 s ] [ CPU TIME: 7711.252357 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 40960 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.7632729411125183E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -193.3115113828 0.011210 0.877E-02 + 2 -193.3481419026 0.007752 0.288E-03 + 3 -193.3490392292 0.008030 0.565E-04 + 4 -193.3491140030 0.008001 0.636E-05 + 5 -193.3491255860 0.008000 0.342E-06 + 6 -193.3491268658 0.007995 0.373E-07 + 7 -193.3491270145 0.007993 0.502E-08 + 8 -193.3491270350 0.007991 0.916E-09 + 9 -193.3491270388 0.007991 0.223E-09 + 10 -193.3491270397 0.007990 0.518E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 13.534008 GB ] [ VIRT MEM : 37.948750 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 440.380383 s ] [ CPU TIME: 7845.855273 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 13.513950 GB ] [ VIRT MEM : 37.920910 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 440.383348 s ] [ CPU TIME: 7846.068671 s ] <<<<< .. + +* Energy of state 1 -193.3491270397251 +* S^2 of state 1 0.7990201852761421E-02 +* Saved determinants 40960 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.499737 GB ] [ VIRT MEM : 37.906178 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 447.649154 s ] [ CPU TIME: 7901.065449 s ] <<<<< .. + +* Number of generators 40960 + +.. >>>>> [ RES MEM : 13.499737 GB ] [ VIRT MEM : 37.906178 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 447.649643 s ] [ CPU TIME: 7901.101457 s ] <<<<< .. + +* Number of selectors 40960 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 +* PT2 Energy denominator -193.3491270397251 + +.. >>>>> [ RES MEM : 13.499168 GB ] [ VIRT MEM : 37.906178 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 450.677962 s ] [ CPU TIME: 7944.221022 s ] <<<<< .. + +* Number of generators 40960 + +.. >>>>> [ RES MEM : 13.499168 GB ] [ VIRT MEM : 37.906178 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 450.678369 s ] [ CPU TIME: 7944.221373 s ] <<<<< .. + +* Number of selectors 40960 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 +* Number of tasks 49101 +* Number of fragmented tasks 7004 +* Number of threads for PT2 72 +* Memory (Gb) 0.4491655051708222 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -193.4655963652 0.852E-03 0.7126203994 0.0209564245 12.9307 + 5 -193.4653098551 0.114E-02 0.7098250531 0.0209306558 14.8368 + 6 -193.4651125215 0.968E-03 0.7081049769 0.0209058366 16.3369 + 8 -193.4648263174 0.655E-03 0.7060371378 0.0208640264 18.9819 + 9 -193.4646043023 0.644E-03 0.7049882246 0.0208255796 20.1785 + 11 -193.4645112804 0.518E-03 0.7041503240 0.0208152593 21.6649 + 12 -193.4646623504 0.520E-03 0.7055489331 0.0208311571 24.7307 + 15 -193.4647408125 0.434E-03 0.7068240846 0.0208290248 26.7809 + 18 -193.4648603379 0.429E-03 0.7081549281 0.0208383679 29.2899 + 20 -193.4648595270 0.372E-03 0.7082090489 0.0208371666 30.7259 + 23 -193.4651153302 0.375E-03 0.7100999524 0.0208734326 32.2099 + 25 -193.4651754552 0.376E-03 0.7103245382 0.0208862410 34.1749 + 27 -193.4651443881 0.343E-03 0.7100577142 0.0208819571 36.2406 + 29 -193.4651665036 0.326E-03 0.7103534865 0.0208822235 39.1289 + 32 -193.4651382380 0.260E-03 0.7103341707 0.0208744978 41.2260 + 34 -193.4651119875 0.249E-03 0.7102195716 0.0208691991 42.3579 + 35 -193.4651316323 0.225E-03 0.7104387449 0.0208704299 43.6400 + 37 -193.4651091154 0.222E-03 0.7101356950 0.0208695873 44.7602 + 40 -193.4651984991 0.212E-03 0.7108715985 0.0208807401 46.3570 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.741585 GB ] [ VIRT MEM : 38.086956 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 507.769494 s ] [ CPU TIME: 11404.950324 s ] <<<<< .. + +* Number of generators 40960 + +.. >>>>> [ RES MEM : 13.741585 GB ] [ VIRT MEM : 38.086956 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 507.769890 s ] [ CPU TIME: 11404.950666 s ] <<<<< .. + +* Number of selectors 40960 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8262848435113317 + +Summary at N_det = 40960 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -193.34912704 +# PT2 -0.11607146 0.00021165 +# rPT2 -0.11369737 0.00020732 +# +# E+PT2 -193.46519850 0.00021165 +# E+rPT2 -193.46282441 0.00020732 +# ============ ============================= + + N_det = 40960 + N_states = 1 + + * State 1 + < S^2 > = 7.990201852761421E-003 + E = -193.349127039725 + Variance = 0.710871598506054 + PT norm = 0.144501695827868 + PT2 = -0.116071459344518 + rPT2 = -0.113697374027719 + E+PT2 = -193.465198499070 +/- 2.116455089734973E-004 + E+rPT2 = -193.462824413753 +/- 2.073165852392912E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015661540 + Ven = -763.029658054121 + Vee = 219.579441716180 + Vecp = 0.000000000000000E+000 + T = 193.211073636676 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1378 -193.52671074 + -0.1680 -193.52377142 + -0.2023 -193.52005079 + -0.2361 -193.51829126 + -0.2680 -193.51680818 + -0.2986 -193.51465575 + -0.3321 -193.51103469 + =========== =================== + +* Number of unique alpha determinants 13965 +* Number of unique beta determinants 13967 + +.. >>>>> [ RES MEM : 13.744724 GB ] [ VIRT MEM : 38.086956 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 514.480524 s ] [ CPU TIME: 11541.666894 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 81920 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1500278413295746 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -193.3491277331 0.007990 0.632E-02 + 2 -193.3768068043 0.004961 0.253E-03 + 3 -193.3775670230 0.005106 0.516E-04 + 4 -193.3776382248 0.005104 0.597E-05 + 5 -193.3776503129 0.005112 0.357E-06 + 6 -193.3776517425 0.005115 0.425E-07 + 7 -193.3776519194 0.005117 0.633E-08 + 8 -193.3776519458 0.005117 0.115E-08 + 9 -193.3776519504 0.005117 0.245E-09 + 10 -193.3776519513 0.005117 0.505E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 13.826389 GB ] [ VIRT MEM : 38.185680 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 520.354892 s ] [ CPU TIME: 11963.554907 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 13.786320 GB ] [ VIRT MEM : 38.130009 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 520.360577 s ] [ CPU TIME: 11963.963653 s ] <<<<< .. + +* Energy of state 1 -193.3776519513310 +* S^2 of state 1 0.5117382385374469E-02 +* Saved determinants 81920 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.756268 GB ] [ VIRT MEM : 38.094814 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 524.564493 s ] [ CPU TIME: 12030.893631 s ] <<<<< .. + +* Number of generators 81920 + +.. >>>>> [ RES MEM : 13.756268 GB ] [ VIRT MEM : 38.094814 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 524.565073 s ] [ CPU TIME: 12030.935692 s ] <<<<< .. + +* Number of selectors 81920 +* Number of comb teeth 100 +* pt2_n_tasks_max 9 +* PT2 Energy denominator -193.3776519513310 + +.. >>>>> [ RES MEM : 13.765472 GB ] [ VIRT MEM : 38.104603 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 527.241689 s ] [ CPU TIME: 12068.559174 s ] <<<<< .. + +* Number of generators 81920 + +.. >>>>> [ RES MEM : 13.765472 GB ] [ VIRT MEM : 38.104603 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 527.242178 s ] [ CPU TIME: 12068.559605 s ] <<<<< .. + +* Number of selectors 81920 +* Number of comb teeth 100 +* pt2_n_tasks_max 9 +* Number of tasks 103006 +* Number of fragmented tasks 9331 +* Number of threads for PT2 72 +* Memory (Gb) 0.8929268062114716 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -193.4740248020 0.158E-02 0.6356726035 0.0158215288 19.0280 + 4 -193.4739848226 0.102E-02 0.6360198596 0.0158066940 20.8500 + 5 -193.4746105277 0.977E-03 0.6419103755 0.0158778489 24.9990 + 7 -193.4752793719 0.824E-03 0.6475430604 0.0159622113 29.7575 + 9 -193.4752126603 0.703E-03 0.6463123393 0.0159663053 34.1311 + 12 -193.4750472532 0.564E-03 0.6434228654 0.0159707355 36.7015 + 13 -193.4750391187 0.510E-03 0.6437477696 0.0159621190 39.6683 + 14 -193.4751295756 0.481E-03 0.6445509961 0.0159715275 41.2569 + 15 -193.4751178738 0.447E-03 0.6443491987 0.0159720798 42.5580 + 18 -193.4752853793 0.394E-03 0.6454729896 0.0159972364 46.4301 + 20 -193.4751746143 0.378E-03 0.6447974536 0.0159781219 51.7940 + 24 -193.4752097944 0.298E-03 0.6452864249 0.0159780734 53.2218 + 27 -193.4752287180 0.276E-03 0.6453450962 0.0159813504 58.0912 + 28 -193.4752346975 0.257E-03 0.6455166735 0.0159799312 59.7278 + 30 -193.4754006943 0.264E-03 0.6469969115 0.0159996258 63.4040 + 32 -193.4754724006 0.253E-03 0.6477969542 0.0160049388 64.7300 + 33 -193.4754620807 0.245E-03 0.6476294282 0.0160051453 68.3790 + 35 -193.4755380821 0.242E-03 0.6482882169 0.0160137148 69.5240 + 37 -193.4753846628 0.232E-03 0.6468817323 0.0159971036 70.8410 + 38 -193.4753257216 0.223E-03 0.6463705980 0.0159901915 72.1473 + 40 -193.4753322583 0.212E-03 0.6461690732 0.0159954069 73.9270 + 41 -193.4753052294 0.219E-03 0.6460027838 0.0159912208 75.1700 + 42 -193.4753080944 0.213E-03 0.6459895111 0.0159920343 78.8781 + 45 -193.4752488803 0.204E-03 0.6454625699 0.0159852151 80.2750 + 47 -193.4752625686 0.196E-03 0.6456454830 0.0159857606 81.8040 + 49 -193.4752794553 0.179E-03 0.6458578242 0.0159866329 82.9789 + 50 -193.4753147708 0.179E-03 0.6460386872 0.0159929414 84.6600 + 51 -193.4752679787 0.167E-03 0.6457671814 0.0159853044 87.1651 + 53 -193.4751889760 0.171E-03 0.6451394612 0.0159748511 88.6941 + 55 -193.4751121567 0.170E-03 0.6445569573 0.0159642538 90.1768 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 14.643208 GB ] [ VIRT MEM : 38.883694 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 627.059321 s ] [ CPU TIME: 18621.885003 s ] <<<<< .. + +* Number of generators 81920 + +.. >>>>> [ RES MEM : 14.643208 GB ] [ VIRT MEM : 38.883694 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 627.059798 s ] [ CPU TIME: 18621.885426 s ] <<<<< .. + +* Number of selectors 81920 +* Number of comb teeth 100 +* pt2_n_tasks_max 9 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8558900476499590 + +Summary at N_det = 81920 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -193.37765195 +# PT2 -0.09739044 0.00017422 +# rPT2 -0.09586095 0.00017148 +# +# E+PT2 -193.47504239 0.00017422 +# E+rPT2 -193.47351290 0.00017148 +# ============ ============================= + + N_det = 81920 + N_states = 1 + + * State 1 + < S^2 > = 5.117382385374469E-003 + E = -193.377651951331 + Variance = 0.643989491603922 + PT norm = 0.126314477687840 + PT2 = -9.739044274800696E-002 + rPT2 = -9.586094803218159E-002 + E+PT2 = -193.475042394079 +/- 1.742161414690672E-004 + E+rPT2 = -193.473512899363 +/- 1.714801166572909E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015661540 + Ven = -763.026751828323 + Vee = 219.534797884757 + Vecp = 0.000000000000000E+000 + T = 193.224286330694 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1137 -193.53095761 + -0.1378 -193.52866859 + -0.1680 -193.52598307 + -0.2023 -193.52270411 + -0.2361 -193.52078675 + -0.2680 -193.51921761 + -0.2986 -193.51722171 + =========== =================== + +* Number of unique beta determinants 27078 +* Number of unique alpha determinants 27127 + +.. >>>>> [ RES MEM : 14.661098 GB ] [ VIRT MEM : 38.886662 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 644.701534 s ] [ CPU TIME: 18871.847361 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 163840 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.2975471019744873 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -193.3776529650 0.005117 0.409E-02 + 2 -193.3967902219 0.003248 0.214E-03 + 3 -193.3973938792 0.003290 0.490E-04 + 4 -193.3974632842 0.003268 0.599E-05 + 5 -193.3974771374 0.003251 0.455E-06 + 6 -193.3974791530 0.003246 0.785E-07 + 7 -193.3974795306 0.003245 0.196E-07 + 8 -193.3974796269 0.003243 0.492E-08 + 9 -193.3974796479 0.003243 0.113E-08 + 10 -193.3974796521 0.003242 0.230E-09 + 11 -193.3974796531 0.003242 0.488E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 14.861095 GB ] [ VIRT MEM : 39.110329 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 738.662259 s ] [ CPU TIME: 20644.527310 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 14.773277 GB ] [ VIRT MEM : 38.999481 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 738.675821 s ] [ CPU TIME: 20645.501561 s ] <<<<< .. + +* Energy of state 1 -193.3974796530712 +* S^2 of state 1 0.3242364610454774E-02 +* Saved determinants 163840 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 14.701359 GB ] [ VIRT MEM : 38.925747 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 743.159952 s ] [ CPU TIME: 20729.743121 s ] <<<<< .. + +* Number of generators 163838 + +.. >>>>> [ RES MEM : 14.701359 GB ] [ VIRT MEM : 38.925747 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 743.160750 s ] [ CPU TIME: 20729.800712 s ] <<<<< .. + +* Number of selectors 163838 +* Number of comb teeth 100 +* pt2_n_tasks_max 17 +* PT2 Energy denominator -193.3974796530712 + +.. >>>>> [ RES MEM : 14.724518 GB ] [ VIRT MEM : 38.946262 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 745.869050 s ] [ CPU TIME: 20769.411751 s ] <<<<< .. + +* Number of generators 163838 + +.. >>>>> [ RES MEM : 14.724518 GB ] [ VIRT MEM : 38.946262 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 745.869725 s ] [ CPU TIME: 20769.412368 s ] <<<<< .. + +* Number of selectors 163838 +* Number of comb teeth 100 +* pt2_n_tasks_max 17 +* Number of tasks 203542 +* Number of fragmented tasks 11419 +* Number of threads for PT2 72 +* Memory (Gb) 1.780449354127049 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -193.4835700711 0.344E-02 0.6045092802 0.0130035732 33.5335 + 4 -193.4830883024 0.232E-02 0.6006633605 0.0129435896 40.6765 + 6 -193.4828154495 0.132E-02 0.5984389890 0.0129085321 45.8105 + 7 -193.4824141433 0.119E-02 0.5953963683 0.0128513080 48.7606 + 8 -193.4825600046 0.104E-02 0.5969531503 0.0128661013 52.2575 + 9 -193.4825133396 0.942E-03 0.5969436176 0.0128501503 57.7985 + 10 -193.4825426319 0.801E-03 0.5971137485 0.0128549517 61.0998 + 13 -193.4827708117 0.532E-03 0.5987165063 0.0128912922 66.7086 + 14 -193.4828648709 0.501E-03 0.5996882485 0.0128990779 69.9156 + 15 -193.4828647147 0.482E-03 0.5995900985 0.0129005588 72.2009 + 17 -193.4829514799 0.408E-03 0.6004764316 0.0129077264 74.6227 + 19 -193.4829358840 0.365E-03 0.6005570256 0.0129034654 78.4855 + 20 -193.4828886073 0.337E-03 0.6001433684 0.0128980378 82.0421 + 22 -193.4827669013 0.317E-03 0.5989246267 0.0128859351 83.6575 + 23 -193.4826878896 0.307E-03 0.5979429465 0.0128820427 88.8805 + 24 -193.4825884533 0.310E-03 0.5969960659 0.0128720583 91.9528 + 27 -193.4825014545 0.285E-03 0.5962959218 0.0128614603 95.7245 + 28 -193.4825575730 0.281E-03 0.5966655203 0.0128700901 99.8164 + 29 -193.4826895358 0.257E-03 0.5977332914 0.0128863836 101.7576 + 30 -193.4826379260 0.253E-03 0.5974008558 0.0128782866 106.2045 + 32 -193.4825027899 0.235E-03 0.5960364921 0.0128667151 109.3285 + 34 -193.4825253998 0.221E-03 0.5962391624 0.0128693809 112.6021 + 35 -193.4825322157 0.215E-03 0.5963423350 0.0128696443 116.3195 + 37 -193.4825379027 0.204E-03 0.5963179344 0.0128724986 117.6675 + 38 -193.4826799991 0.245E-03 0.5974778042 0.0128901772 120.6625 + 41 -193.4825474914 0.214E-03 0.5963943187 0.0128725350 122.8518 + 42 -193.4825549881 0.209E-03 0.5964387832 0.0128736250 130.0501 + 44 -193.4825319879 0.212E-03 0.5962015661 0.0128718595 133.8248 + 47 -193.4825183143 0.205E-03 0.5962437838 0.0128676758 137.1366 + 50 -193.4824658386 0.186E-03 0.5959440640 0.0128582505 141.1096 + 51 -193.4824497396 0.183E-03 0.5957683226 0.0128569789 144.1826 + 53 -193.4824478835 0.178E-03 0.5959160449 0.0128539809 146.5286 + 55 -193.4824917139 0.175E-03 0.5959257778 0.0128659360 150.2781 + 58 -193.4824598922 0.167E-03 0.5956309669 0.0128626719 151.8885 + 60 -193.4824389489 0.154E-03 0.5954720996 0.0128595578 155.9766 + 63 -193.4824549004 0.148E-03 0.5956137165 0.0128614439 159.1793 + 68 -193.4825010690 0.134E-03 0.5959455610 0.0128683622 163.8913 + 71 -193.4824639462 0.123E-03 0.5955897361 0.0128644126 165.6957 + 73 -193.4824613544 0.120E-03 0.5955338743 0.0128643908 168.7010 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 15.574169 GB ] [ VIRT MEM : 39.504124 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 923.939770 s ] [ CPU TIME: 32909.434175 s ] <<<<< .. + +* Number of generators 163838 + +.. >>>>> [ RES MEM : 15.574169 GB ] [ VIRT MEM : 39.504124 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 923.940463 s ] [ CPU TIME: 32909.434811 s ] <<<<< .. + +* Number of selectors 163838 +* Number of comb teeth 100 +* pt2_n_tasks_max 17 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8753423582420156 + +Summary at N_det = 163840 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -193.39747965 +# PT2 -0.08498170 0.00011976 +# rPT2 -0.08390235 0.00011824 +# +# E+PT2 -193.48246135 0.00011976 +# E+rPT2 -193.48138200 0.00011824 +# ============ ============================= + + N_det = 163840 + N_states = 1 + + * State 1 + < S^2 > = 3.242364610454774E-003 + E = -193.397479653071 + Variance = 0.595533874339943 + PT norm = 0.113421297839850 + PT2 = -8.498170131972677E-002 + rPT2 = -8.390234871649151E-002 + E+PT2 = -193.482461354391 +/- 1.197625771206133E-004 + E+rPT2 = -193.481382001788 +/- 1.182414726077846E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015661540 + Ven = -763.006220739907 + Vee = 219.489469348238 + Vecp = 0.000000000000000E+000 + T = 193.229256077058 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0959 -193.53659216 + -0.1137 -193.53332027 + -0.1378 -193.53069348 + -0.1680 -193.52799709 + -0.2023 -193.52492587 + -0.2361 -193.52294654 + -0.2680 -193.52134053 + =========== =================== + +* Number of unique beta determinants 52913 +* Number of unique alpha determinants 52985 + +.. >>>>> [ RES MEM : 15.629681 GB ] [ VIRT MEM : 39.534897 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 951.832321 s ] [ CPU TIME: 33524.061772 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 327680 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.5912208035588264 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -193.3974798592 0.003242 0.246E-02 + 2 -193.4099119176 0.002215 0.151E-03 + 3 -193.4103298960 0.002261 0.354E-04 + 4 -193.4103835710 0.002258 0.484E-05 + 5 -193.4103954330 0.002246 0.447E-06 + 6 -193.4103975242 0.002244 0.991E-07 + 7 -193.4103980391 0.002244 0.296E-07 + 8 -193.4103981865 0.002244 0.722E-08 + 9 -193.4103982163 0.002244 0.139E-08 + 10 -193.4103982218 0.002244 0.270E-09 + 11 -193.4103982230 0.002244 0.605E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 15.576988 GB ] [ VIRT MEM : 39.525913 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1095.301998 s ] [ CPU TIME: 38813.576083 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 15.254803 GB ] [ VIRT MEM : 39.158226 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1095.383765 s ] [ CPU TIME: 38819.448605 s ] <<<<< .. + +* Energy of state 1 -193.4103982229980 +* S^2 of state 1 0.2244405760021705E-02 +* Saved determinants 327680 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 15.255341 GB ] [ VIRT MEM : 39.155807 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1106.208923 s ] [ CPU TIME: 38929.960770 s ] <<<<< .. + +* Number of generators 327664 + +.. >>>>> [ RES MEM : 15.255341 GB ] [ VIRT MEM : 39.155807 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1106.210101 s ] [ CPU TIME: 38930.043782 s ] <<<<< .. + +* Number of selectors 327664 +* Number of comb teeth 100 +* pt2_n_tasks_max 33 +* PT2 Energy denominator -193.4103982229980 + +.. >>>>> [ RES MEM : 15.245293 GB ] [ VIRT MEM : 39.136555 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1108.985748 s ] [ CPU TIME: 38973.480428 s ] <<<<< .. + +* Number of generators 327664 + +.. >>>>> [ RES MEM : 15.245293 GB ] [ VIRT MEM : 39.136555 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1108.986765 s ] [ CPU TIME: 38973.481385 s ] <<<<< .. + +* Number of selectors 327664 +* Number of comb teeth 100 +* pt2_n_tasks_max 33 +* Number of tasks 391860 +* Number of fragmented tasks 13053 +* Number of threads for PT2 72 +* Memory (Gb) 3.555494179129600 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -193.4863554368 0.136E-02 0.5492280361 0.0109480547 70.2850 + 4 -193.4873469088 0.153E-02 0.5575897244 0.0110687572 73.8237 + 5 -193.4872942717 0.121E-02 0.5579631598 0.0110475175 79.5068 + 6 -193.4877291906 0.106E-02 0.5623538887 0.0110848248 86.6398 + 7 -193.4876090549 0.927E-03 0.5612585557 0.0110705881 92.7216 + 8 -193.4873946440 0.772E-03 0.5602297874 0.0110287165 99.2999 + 9 -193.4875169690 0.652E-03 0.5604929500 0.0110551356 113.4386 + 12 -193.4882216101 0.661E-03 0.5668168641 0.0111380377 115.4444 + 13 -193.4882697698 0.609E-03 0.5672386066 0.0111463035 120.1310 + 15 -193.4882204946 0.529E-03 0.5663645592 0.0111463495 124.4606 + 17 -193.4881134487 0.479E-03 0.5653113875 0.0111333806 135.0067 + 18 -193.4881495327 0.452E-03 0.5657683132 0.0111351962 143.3026 + 19 -193.4880181433 0.448E-03 0.5649457691 0.0111156060 145.2240 + 20 -193.4879272185 0.415E-03 0.5642793055 0.0111034060 152.4639 + 25 -193.4880102199 0.356E-03 0.5659442676 0.0110968737 163.3567 + 27 -193.4879192064 0.339E-03 0.5646068597 0.0110957328 172.0466 + 28 -193.4879862403 0.333E-03 0.5651532495 0.0111047849 181.4046 + 30 -193.4880499822 0.327E-03 0.5658405577 0.0111098350 186.8275 + 34 -193.4878334985 0.328E-03 0.5636555340 0.0110890390 198.0746 + 36 -193.4878719557 0.326E-03 0.5637987194 0.0110966908 203.0888 + 37 -193.4879286736 0.322E-03 0.5642800548 0.0111034996 207.1522 + 40 -193.4881074471 0.311E-03 0.5659072387 0.0111239477 211.5636 + 41 -193.4880891802 0.282E-03 0.5656493513 0.0111230741 217.4926 + 42 -193.4880766436 0.276E-03 0.5656071338 0.0111200821 226.2097 + 43 -193.4881307201 0.275E-03 0.5659974131 0.0111275682 237.9587 + 48 -193.4881215660 0.260E-03 0.5660711967 0.0111237358 239.2436 + 50 -193.4881151245 0.249E-03 0.5660450596 0.0111225031 245.9706 + 54 -193.4881641785 0.242E-03 0.5667223462 0.0111252343 254.4516 + 55 -193.4881489812 0.238E-03 0.5665382999 0.0111243489 256.5606 + 56 -193.4881899801 0.237E-03 0.5669188358 0.0111287181 257.5707 + 58 -193.4881878432 0.234E-03 0.5669812063 0.0111273532 259.1620 + 59 -193.4882062685 0.231E-03 0.5671513605 0.0111291156 261.1126 + 60 -193.4882398322 0.229E-03 0.5672773398 0.0111356857 263.3326 + 61 -193.4882195467 0.226E-03 0.5671531188 0.0111324189 266.1326 + 63 -193.4881907034 0.220E-03 0.5668978469 0.0111292609 275.2696 + 65 -193.4881977667 0.215E-03 0.5669196332 0.0111306362 282.8971 + 71 -193.4882453100 0.195E-03 0.5674211668 0.0111352275 287.1938 + 74 -193.4882263375 0.191E-03 0.5672926278 0.0111323121 291.9356 + 77 -193.4882352816 0.183E-03 0.5673607021 0.0111330307 301.9236 + 80 -193.4882172195 0.178E-03 0.5671598626 0.0111316043 303.6786 + 81 -193.4881909145 0.177E-03 0.5669665386 0.0111278505 308.3507 + 83 -193.4881720084 0.174E-03 0.5668034441 0.0111259829 319.8503 + 87 -193.4881587870 0.169E-03 0.5666447453 0.0111255518 324.7289 + 88 -193.4880702547 0.169E-03 0.5661176243 0.0111108967 326.6226 + 92 -193.4880884112 0.161E-03 0.5662073368 0.0111141286 332.3874 + 94 -193.4880651579 0.162E-03 0.5660191489 0.0111113735 337.9788 + 98 -193.4880829973 0.158E-03 0.5660696328 0.0111151725 341.6923 + 101 -193.4880718517 0.155E-03 0.5659297501 0.0111144189 344.4036 + 102 -193.4880942240 0.155E-03 0.5661364759 0.0111167304 345.6090 + 103 -193.4880940858 0.153E-03 0.5661279683 0.0111169998 354.0828 + 107 -193.4880711145 0.144E-03 0.5658644445 0.0111152595 361.1936 + 111 -193.4880892922 0.141E-03 0.5660630225 0.0111167561 366.6541 + 114 -193.4880639629 0.140E-03 0.5658081892 0.0111142171 375.0301 + 119 -193.4879812907 0.127E-03 0.5650498422 0.0111054583 377.0892 + 120 -193.4879899695 0.126E-03 0.5651214183 0.0111065292 386.8009 + 122 -193.4880078014 0.126E-03 0.5653488220 0.0111075055 391.1232 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 15.673145 GB ] [ VIRT MEM : 39.210739 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1510.967071 s ] [ CPU TIME: 67083.404219 s ] <<<<< .. + +* Number of generators 327664 + +.. >>>>> [ RES MEM : 15.673145 GB ] [ VIRT MEM : 39.210739 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1510.968124 s ] [ CPU TIME: 67083.405210 s ] <<<<< .. + +* Number of selectors 327664 +* Number of comb teeth 100 +* pt2_n_tasks_max 33 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8869256103270972 + +Summary at N_det = 327680 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -193.41039822 +# PT2 -0.07761176 0.00012509 +# rPT2 -0.07675915 0.00012372 +# +# E+PT2 -193.48800998 0.00012509 +# E+rPT2 -193.48715737 0.00012372 +# ============ ============================= + + N_det = 327680 + N_states = 1 + + * State 1 + < S^2 > = 2.244405760021705E-003 + E = -193.410398222998 + Variance = 0.565371628897887 + PT norm = 0.105392814008755 + PT2 = -7.761175880616338E-002 + rPT2 = -7.675914544922825E-002 + E+PT2 = -193.488009981804 +/- 1.250921128906907E-004 + E+rPT2 = -193.487157368447 +/- 1.237178983652318E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015661540 + Ven = -762.985098130130 + Vee = 219.454293594239 + Vecp = 0.000000000000000E+000 + T = 193.230390651353 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0839 -193.54921807 + -0.0959 -193.54126654 + -0.1137 -193.53650941 + -0.1378 -193.53316620 + -0.1680 -193.53018527 + -0.2023 -193.52709884 + -0.2361 -193.52502660 + =========== =================== + +* Number of unique beta determinants 101558 +* Number of unique alpha determinants 101137 + +.. >>>>> [ RES MEM : 15.740944 GB ] [ VIRT MEM : 39.229252 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1553.693893 s ] [ CPU TIME: 68859.401904 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 655360 +* Number of threads for diagonalization 72 +* Memory(Gb) 1.169283296912909 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -193.4103982413 0.002244 0.133E-02 + 2 -193.4176062206 0.001813 0.884E-04 + 3 -193.4178783641 0.001862 0.203E-04 + 4 -193.4179132554 0.001861 0.378E-05 + 5 -193.4179219547 0.001850 0.350E-06 + 6 -193.4179237081 0.001850 0.883E-07 + 7 -193.4179242040 0.001853 0.283E-07 + 8 -193.4179243522 0.001854 0.721E-08 + 9 -193.4179243846 0.001854 0.154E-08 + 10 -193.4179243912 0.001854 0.343E-09 + 11 -193.4179243927 0.001854 0.871E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 16.347771 GB ] [ VIRT MEM : 39.928555 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1874.484223 s ] [ CPU TIME: 86444.453419 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 15.703445 GB ] [ VIRT MEM : 39.194656 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1874.559119 s ] [ CPU TIME: 86448.931988 s ] <<<<< .. + +* Energy of state 1 -193.4179243927348 +* S^2 of state 1 0.1854188501325955E-02 +* Saved determinants 655360 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 15.581776 GB ] [ VIRT MEM : 39.067059 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1884.675430 s ] [ CPU TIME: 86615.926424 s ] <<<<< .. + +* Number of generators 655328 + +.. >>>>> [ RES MEM : 15.581776 GB ] [ VIRT MEM : 39.067059 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1884.677298 s ] [ CPU TIME: 86616.060821 s ] <<<<< .. + +* Number of selectors 655328 +* Number of comb teeth 100 +* pt2_n_tasks_max 66 +* PT2 Energy denominator -193.4179243927348 + +.. >>>>> [ RES MEM : 15.711491 GB ] [ VIRT MEM : 39.183250 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1887.614473 s ] [ CPU TIME: 86668.158146 s ] <<<<< .. + +* Number of generators 655328 + +.. >>>>> [ RES MEM : 15.711491 GB ] [ VIRT MEM : 39.183250 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1887.616170 s ] [ CPU TIME: 86668.159783 s ] <<<<< .. + +* Number of selectors 655328 +* Number of comb teeth 100 +* pt2_n_tasks_max 66 +* Number of tasks 781093 +* Number of fragmented tasks 14329 +* Number of threads for PT2 72 +* Memory (Gb) 7.105620930194855 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -193.4897794784 0.990E-03 0.5314421509 0.0100059842 131.2995 + 4 -193.4905289814 0.117E-02 0.5369747856 0.0101054340 160.0540 + 5 -193.4906319244 0.869E-03 0.5366916161 0.0101420334 169.2365 + 6 -193.4909642137 0.773E-03 0.5397682533 0.0101818156 183.6495 + 7 -193.4910660089 0.666E-03 0.5415375995 0.0101759313 198.8755 + 8 -193.4910540681 0.556E-03 0.5419619720 0.0101665051 211.8735 + 10 -193.4917770054 0.693E-03 0.5484901845 0.0102483064 228.8205 + 12 -193.4914455897 0.639E-03 0.5458250790 0.0102057773 238.7015 + 13 -193.4912477936 0.545E-03 0.5447649494 0.0101715458 247.8088 + 14 -193.4913985737 0.527E-03 0.5460000162 0.0101903440 260.7096 + 17 -193.4917381313 0.468E-03 0.5484663254 0.0102398680 274.8195 + 19 -193.4916457835 0.431E-03 0.5480185612 0.0102227865 284.4315 + 20 -193.4916590446 0.409E-03 0.5485709573 0.0102180106 309.7895 + 24 -193.4917495093 0.366E-03 0.5495444625 0.0102268345 317.0725 + 25 -193.4916577267 0.362E-03 0.5486097534 0.0102181826 322.9705 + 26 -193.4915123407 0.350E-03 0.5477119793 0.0101945159 325.1475 + 27 -193.4915225757 0.337E-03 0.5482638557 0.0101895430 332.3540 + 28 -193.4915609833 0.327E-03 0.5487966347 0.0101906289 343.6745 + 29 -193.4916192613 0.285E-03 0.5493376254 0.0101964747 366.0035 + 32 -193.4916668419 0.293E-03 0.5500502019 0.0101974088 382.1105 + 33 -193.4916669181 0.284E-03 0.5501725283 0.0101947665 392.0343 + 34 -193.4916267226 0.285E-03 0.5499657969 0.0101886572 404.3725 + 36 -193.4917950062 0.290E-03 0.5512109892 0.0102116338 413.7085 + 38 -193.4917113108 0.286E-03 0.5504770344 0.0102012679 418.7795 + 39 -193.4918086479 0.275E-03 0.5511790650 0.0102150328 421.4335 + 41 -193.4917695410 0.264E-03 0.5507731026 0.0102112791 432.5305 + 42 -193.4917612838 0.263E-03 0.5506793726 0.0102101486 446.5375 + 44 -193.4916989071 0.254E-03 0.5501575733 0.0102020485 455.7738 + 45 -193.4917030677 0.248E-03 0.5502519893 0.0102013175 464.8432 + 49 -193.4917608361 0.243E-03 0.5507872610 0.0102078818 480.7835 + 50 -193.4917793837 0.239E-03 0.5509371007 0.0102103257 490.1745 + 51 -193.4918111661 0.237E-03 0.5512431280 0.0102134257 497.0285 + 58 -193.4917506371 0.207E-03 0.5503674316 0.0102117950 509.5785 + 59 -193.4917445739 0.203E-03 0.5502992408 0.0102113211 516.2531 + 60 -193.4917235080 0.201E-03 0.5500844430 0.0102090703 545.0545 + 63 -193.4916603963 0.197E-03 0.5495605311 0.0102011100 566.9165 + 71 -193.4915799867 0.175E-03 0.5489260100 0.0101903673 574.8717 + 76 -193.4915725826 0.172E-03 0.5489459222 0.0101881507 577.4235 + 77 -193.4916107901 0.166E-03 0.5493300727 0.0101921785 585.3385 + 79 -193.4916382313 0.165E-03 0.5494798005 0.0101966741 593.9315 + 82 -193.4916206845 0.160E-03 0.5493123818 0.0101950651 597.6937 + 85 -193.4915661665 0.162E-03 0.5489133790 0.0101874237 625.9005 + 86 -193.4914681027 0.159E-03 0.5481821521 0.0101745594 633.9507 + 89 -193.4914607872 0.155E-03 0.5481243538 0.0101736694 639.0673 + 91 -193.4914727278 0.152E-03 0.5481899292 0.0101756432 650.2484 + 96 -193.4914182402 0.147E-03 0.5475765290 0.0101712914 662.4755 + 97 -193.4913796694 0.143E-03 0.5471905166 0.0101675489 665.1614 + 101 -193.4913927936 0.141E-03 0.5472545110 0.0101702192 676.0697 + 105 -193.4913825639 0.137E-03 0.5470893140 0.0101702426 690.1730 + 107 -193.4913822848 0.134E-03 0.5471271333 0.0101695452 697.0352 + 111 -193.4913992869 0.128E-03 0.5472417248 0.0101720293 715.3194 + 112 -193.4914138462 0.128E-03 0.5473575156 0.0101741362 717.7254 + 113 -193.4914227489 0.127E-03 0.5474433359 0.0101749369 726.3963 + 115 -193.4914388403 0.125E-03 0.5476179045 0.0101763898 729.8496 + 119 -193.4914488684 0.123E-03 0.5476926256 0.0101779098 748.4163 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 16.311028 GB ] [ VIRT MEM : 39.202560 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2647.589054 s ] [ CPU TIME: 140408.376534 s ] <<<<< .. + +* Number of generators 655328 + +.. >>>>> [ RES MEM : 16.311028 GB ] [ VIRT MEM : 39.202560 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2647.590806 s ] [ CPU TIME: 140408.378222 s ] <<<<< .. + +* Number of selectors 655328 +* Number of comb teeth 100 +* pt2_n_tasks_max 66 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8933397743420294 + +Summary at N_det = 655360 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -193.41792439 +# PT2 -0.07352448 0.00012274 +# rPT2 -0.07278369 0.00012150 +# +# E+PT2 -193.49144887 0.00012274 +# E+rPT2 -193.49070808 0.00012150 +# ============ ============================= + + N_det = 655360 + N_states = 1 + + * State 1 + < S^2 > = 1.854188501325955E-003 + E = -193.417924392735 + Variance = 0.547692625568784 + PT norm = 0.100885627457787 + PT2 = -7.352447564814747E-002 + rPT2 = -7.278368981628089E-002 + E+PT2 = -193.491448868383 +/- 1.227355698995505E-004 + E+rPT2 = -193.490708082551 +/- 1.214989643957893E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015661540 + Ven = -762.966873405190 + Vee = 219.428573315439 + Vecp = 0.000000000000000E+000 + T = 193.230360035476 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0768 -193.55571549 + -0.0839 -193.55140553 + -0.0959 -193.54409515 + -0.1137 -193.53889175 + -0.1378 -193.53517247 + -0.1680 -193.53200598 + -0.2023 -193.52889948 + =========== =================== + +* Number of unique beta determinants 195577 +* Number of unique alpha determinants 195844 + +.. >>>>> [ RES MEM : 16.567673 GB ] [ VIRT MEM : 39.512566 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2728.770286 s ] [ CPU TIME: 145348.857167 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1310720 +* Number of threads for diagonalization 72 +* Memory(Gb) 2.316959399729967 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -193.4179243966 0.001854 0.615E-03 + 2 -193.4218032733 0.001887 0.446E-04 + 3 -193.4219399957 0.001945 0.994E-05 + 4 -193.4219569652 0.001951 0.170E-05 + 5 -193.4219610727 0.001944 0.150E-06 + 6 -193.4219618278 0.001944 0.318E-07 + 7 -193.4219620019 0.001946 0.952E-08 + 8 -193.4219620527 0.001948 0.265E-08 + 9 -193.4219620648 0.001948 0.623E-09 + 10 -193.4219620675 0.001948 0.145E-09 + 11 -193.4219620682 0.001948 0.363E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 17.077751 GB ] [ VIRT MEM : 40.197697 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3539.242374 s ] [ CPU TIME: 197274.937538 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 15.788803 GB ] [ VIRT MEM : 38.731377 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3539.403724 s ] [ CPU TIME: 197281.272796 s ] <<<<< .. + +* Energy of state 1 -193.4219620681954 +* S^2 of state 1 0.1948007454786059E-02 +* Saved determinants 1310720 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 15.469795 GB ] [ VIRT MEM : 38.406155 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3558.679415 s ] [ CPU TIME: 197554.143169 s ] <<<<< .. + +* Number of generators 1310652 + +.. >>>>> [ RES MEM : 15.469795 GB ] [ VIRT MEM : 38.406155 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3558.682803 s ] [ CPU TIME: 197554.386659 s ] <<<<< .. + +* Number of selectors 1310652 +* Number of comb teeth 100 +* pt2_n_tasks_max 132 +* PT2 Energy denominator -193.4219620681954 + +.. >>>>> [ RES MEM : 15.674557 GB ] [ VIRT MEM : 38.582443 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3562.383596 s ] [ CPU TIME: 197620.968682 s ] <<<<< .. + +* Number of generators 1310652 + +.. >>>>> [ RES MEM : 15.674557 GB ] [ VIRT MEM : 38.582443 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3562.386776 s ] [ CPU TIME: 197620.971794 s ] <<<<< .. + +* Number of selectors 1310652 +* Number of comb teeth 100 +* pt2_n_tasks_max 132 +* Number of tasks 1515721 +* Number of fragmented tasks 15074 +* Number of threads for PT2 72 +* Memory (Gb) 14.20587432399392 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -193.4918140981 0.896E-03 0.5222674918 0.0095845455 283.2764 + 4 -193.4926094374 0.110E-02 0.5314039522 0.0096466687 316.5055 + 5 -193.4923492121 0.866E-03 0.5283582218 0.0096305939 338.7324 + 6 -193.4923155183 0.715E-03 0.5284389598 0.0096160907 403.2407 + 8 -193.4928207793 0.746E-03 0.5325045473 0.0096773095 442.2169 + 10 -193.4928612770 0.623E-03 0.5330370277 0.0096825524 444.3244 + 11 -193.4930333108 0.589E-03 0.5349330056 0.0096967788 456.0987 + 12 -193.4928921327 0.520E-03 0.5338207658 0.0096753404 499.2307 + 14 -193.4931135214 0.470E-03 0.5353658172 0.0097106867 530.1684 + 15 -193.4931830791 0.442E-03 0.5363981614 0.0097126192 534.7092 + 17 -193.4931122975 0.397E-03 0.5361486814 0.0097003584 540.1546 + 19 -193.4928089129 0.417E-03 0.5332955139 0.0096655098 582.7725 + 20 -193.4928091619 0.395E-03 0.5336533474 0.0096597816 654.1847 + 25 -193.4925535802 0.361E-03 0.5310624120 0.0096365401 665.2405 + 26 -193.4925806819 0.348E-03 0.5312467374 0.0096410510 676.1436 + 27 -193.4927376928 0.349E-03 0.5325679696 0.0096622299 703.7845 + 28 -193.4926770902 0.342E-03 0.5321202497 0.0096526648 725.8608 + 29 -193.4926657430 0.344E-03 0.5318532727 0.0096533565 768.1585 + 30 -193.4926874606 0.333E-03 0.5322073311 0.0096531282 802.1955 + 33 -193.4929206381 0.319E-03 0.5340847861 0.0096846957 807.6958 + 35 -193.4929790249 0.310E-03 0.5347107632 0.0096884967 861.0937 + 36 -193.4929187572 0.307E-03 0.5340134155 0.0096841237 901.9796 + 42 -193.4929258377 0.290E-03 0.5337657500 0.0096881895 906.5442 + 43 -193.4929603522 0.286E-03 0.5338438728 0.0096957767 977.8405 + 49 -193.4929472251 0.254E-03 0.5336891743 0.0096942334 1003.0546 + 51 -193.4929478521 0.249E-03 0.5334688108 0.0096977104 1005.5655 + 55 -193.4930812490 0.227E-03 0.5343837271 0.0097171518 1044.8705 + 60 -193.4929986295 0.203E-03 0.5338769950 0.0097038540 1058.3227 + 61 -193.4929454675 0.207E-03 0.5334997206 0.0096964066 1080.7955 + 62 -193.4929334096 0.204E-03 0.5333940693 0.0096950359 1167.1345 + 69 -193.4929826986 0.187E-03 0.5335953058 0.0097042688 1193.6535 + 71 -193.4929801394 0.182E-03 0.5335108910 0.0097047065 1290.6241 + 91 -193.4929041867 0.154E-03 0.5325565555 0.0097009339 1311.9407 + 92 -193.4928915575 0.153E-03 0.5324318992 0.0096996870 1321.5896 + 97 -193.4928266628 0.144E-03 0.5319502671 0.0096904527 1349.1323 + 98 -193.4928122320 0.143E-03 0.5318948299 0.0096877748 1353.0775 + 103 -193.4928052565 0.144E-03 0.5318495801 0.0096864988 1364.8375 + 104 -193.4927794806 0.145E-03 0.5316201943 0.0096834666 1401.1885 + 105 -193.4927815247 0.143E-03 0.5316381631 0.0096836821 1405.8495 + 110 -193.4928330580 0.137E-03 0.5321467646 0.0096890849 1416.7985 + 111 -193.4928508276 0.137E-03 0.5322479025 0.0096918905 1422.2925 + 112 -193.4928359797 0.137E-03 0.5321872922 0.0096890896 1433.5836 + 115 -193.4928556975 0.135E-03 0.5324357604 0.0096907165 1459.8984 + 119 -193.4928534065 0.129E-03 0.5325002766 0.0096890489 1476.8126 + 122 -193.4928449762 0.128E-03 0.5324035569 0.0096882723 1490.1621 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 17.321838 GB ] [ VIRT MEM : 39.695343 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5066.813344 s ] [ CPU TIME: 303856.763508 s ] <<<<< .. + +* Number of generators 1310652 + +.. >>>>> [ RES MEM : 17.321838 GB ] [ VIRT MEM : 39.695343 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5066.816395 s ] [ CPU TIME: 303856.766496 s ] <<<<< .. + +* Number of selectors 1310652 +* Number of comb teeth 100 +* pt2_n_tasks_max 132 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8973190627870677 + +Summary at N_det = 1310720 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -193.42196207 +# PT2 -0.07090008 0.00012828 +# rPT2 -0.07021958 0.00012705 +# +# E+PT2 -193.49286215 0.00012828 +# E+rPT2 -193.49218164 0.00012705 +# ============ ============================= + + N_det = 1310720 + N_states = 1 + + * State 1 + < S^2 > = 1.948007454786059E-003 + E = -193.421962068195 + Variance = 0.532501694018443 + PT norm = 9.844323479804096E-002 + PT2 = -7.090007957892935E-002 + rPT2 = -7.021957671211190E-002 + E+PT2 = -193.492862147774 +/- 1.282800468795349E-004 + E+rPT2 = -193.492181644908 +/- 1.270488079278238E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015661540 + Ven = -762.957771186950 + Vee = 219.412930214932 + Vecp = 0.000000000000000E+000 + T = 193.232863242283 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0728 -193.53253592 + -0.0768 -193.54708385 + -0.0839 -193.54892045 + -0.0959 -193.54416558 + -0.1137 -193.53963418 + -0.1378 -193.53608466 + -0.1680 -193.53299875 + =========== =================== + +* Number of unique beta determinants 373437 +* Number of unique alpha determinants 363992 + +.. >>>>> [ RES MEM : 16.245888 GB ] [ VIRT MEM : 38.777103 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5246.442638 s ] [ CPU TIME: 315593.558474 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 2621440 +* Number of threads for diagonalization 72 +* Memory(Gb) 4.579877935349941 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -193.4219620705 0.001948 0.236E-03 + 2 -193.4236773212 0.002213 0.142E-04 + 3 -193.4237278196 0.002263 0.316E-05 + 4 -193.4237333125 0.002271 0.593E-06 + 5 -193.4237347207 0.002271 0.716E-07 + 6 -193.4237351139 0.002273 0.219E-07 + 7 -193.4237352470 0.002275 0.745E-08 + 8 -193.4237352894 0.002276 0.208E-08 + 9 -193.4237352994 0.002276 0.489E-09 + 10 -193.4237353017 0.002276 0.109E-09 + 11 -193.4237353022 0.002276 0.251E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 19.531296 GB ] [ VIRT MEM : 42.420250 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7104.459771 s ] [ CPU TIME: 439664.131391 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 16.953239 GB ] [ VIRT MEM : 39.489086 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7104.753696 s ] [ CPU TIME: 439670.852094 s ] <<<<< .. + +* Energy of state 1 -193.4237353021668 +* S^2 of state 1 0.2276125033623356E-02 +* Saved determinants 2621440 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 16.213890 GB ] [ VIRT MEM : 38.444946 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7141.537748 s ] [ CPU TIME: 440183.398444 s ] <<<<< .. + +* Number of generators 2621125 + +.. >>>>> [ RES MEM : 16.213890 GB ] [ VIRT MEM : 38.444946 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7141.544072 s ] [ CPU TIME: 440183.852750 s ] <<<<< .. + +* Number of selectors 2621125 +* Number of comb teeth 100 +* pt2_n_tasks_max 263 +* PT2 Energy denominator -193.4237353021668 + +.. >>>>> [ RES MEM : 16.635967 GB ] [ VIRT MEM : 38.810516 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7146.022598 s ] [ CPU TIME: 440284.308959 s ] <<<<< .. + +* Number of generators 2621125 + +.. >>>>> [ RES MEM : 16.635967 GB ] [ VIRT MEM : 38.810516 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7146.028587 s ] [ CPU TIME: 440284.314874 s ] <<<<< .. + +* Number of selectors 2621125 +* Number of comb teeth 100 +* pt2_n_tasks_max 263 +* Number of tasks 2962869 +* Number of fragmented tasks 15340 +* Number of threads for PT2 72 +* Memory (Gb) 23.65492434334010 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -193.4934769934 0.156E-02 0.5275504532 0.0094745428 555.7107 + 4 -193.4935250431 0.124E-02 0.5279165370 0.0094760017 601.1360 + 5 -193.4935716553 0.909E-03 0.5265377049 0.0095119869 641.0150 + 6 -193.4934246496 0.781E-03 0.5252266663 0.0094958414 728.1736 + 7 -193.4936509241 0.691E-03 0.5276224169 0.0095165218 740.6276 + 8 -193.4938391645 0.626E-03 0.5294046095 0.0095337563 793.3967 + 9 -193.4941183906 0.611E-03 0.5302837646 0.0095949618 876.4546 + 10 -193.4942642516 0.571E-03 0.5306690593 0.0096270157 894.0736 + 11 -193.4942478158 0.516E-03 0.5304040874 0.0096276351 941.1286 + 12 -193.4942435332 0.433E-03 0.5304889678 0.0096233911 1003.6359 + 14 -193.4942400085 0.433E-03 0.5303546513 0.0096227611 1035.2396 + 15 -193.4940859907 0.389E-03 0.5290366531 0.0096028059 1140.8057 + 19 -193.4941613034 0.379E-03 0.5299754980 0.0096080358 1230.5016 + 20 -193.4943186404 0.393E-03 0.5315346694 0.0096240369 1248.3746 + 21 -193.4941769958 0.400E-03 0.5303477898 0.0096063875 1287.7018 + 23 -193.4940097129 0.407E-03 0.5290907506 0.0095847349 1296.4156 + 24 -193.4939202821 0.399E-03 0.5281784668 0.0095764984 1325.5782 + 25 -193.4939090366 0.384E-03 0.5274587489 0.0095856293 1417.8468 + 27 -193.4937678103 0.370E-03 0.5263136527 0.0095671921 1436.4786 + 28 -193.4936680344 0.373E-03 0.5259607236 0.0095461948 1529.1526 + 30 -193.4937800494 0.354E-03 0.5272688123 0.0095540039 1585.4635 + 32 -193.4936922718 0.325E-03 0.5269931209 0.0095353209 1603.4036 + 33 -193.4936884749 0.315E-03 0.5267761430 0.0095376354 1645.8006 + 34 -193.4937842393 0.310E-03 0.5273795392 0.0095523042 1665.2256 + 35 -193.4937255215 0.307E-03 0.5268937067 0.0095448126 1706.3096 + 36 -193.4936048919 0.322E-03 0.5258347026 0.0095304261 1724.5056 + 40 -193.4937577864 0.273E-03 0.5271127690 0.0095483556 1759.5828 + 41 -193.4937642960 0.266E-03 0.5271594895 0.0095488947 1838.7196 + 42 -193.4937156121 0.264E-03 0.5267935366 0.0095415747 1930.2376 + 44 -193.4937729031 0.254E-03 0.5272747226 0.0095479825 1937.2121 + 46 -193.4936645274 0.226E-03 0.5264659922 0.0095328487 1974.7356 + 48 -193.4936271877 0.224E-03 0.5261132158 0.0095294489 2028.0716 + 50 -193.4936380819 0.216E-03 0.5262677966 0.0095298380 2096.4726 + 53 -193.4935433863 0.215E-03 0.5255050304 0.0095166053 2100.3576 + 54 -193.4934662237 0.225E-03 0.5248632779 0.0095071116 2140.8697 + 56 -193.4934932941 0.218E-03 0.5250834128 0.0095096479 2143.3726 + 58 -193.4934349060 0.215E-03 0.5244455480 0.0095049428 2169.0226 + 60 -193.4934915003 0.207E-03 0.5250814136 0.0095090569 2238.3386 + 62 -193.4935792200 0.212E-03 0.5256913716 0.0095226372 2244.4597 + 63 -193.4936073002 0.210E-03 0.5258789436 0.0095265981 2306.0259 + 69 -193.4935810779 0.196E-03 0.5256575244 0.0095228285 2312.6438 + 74 -193.4936392166 0.183E-03 0.5261773849 0.0095296552 2367.2045 + 77 -193.4936494840 0.177E-03 0.5262947925 0.0095303552 2406.2486 + 78 -193.4936315168 0.176E-03 0.5261352245 0.0095283474 2428.9814 + 79 -193.4936281618 0.173E-03 0.5260609079 0.0095285804 2437.9696 + 82 -193.4936784117 0.172E-03 0.5266745044 0.0095323554 2502.5173 + 86 -193.4937606766 0.168E-03 0.5272933838 0.0095425410 2554.5548 + 89 -193.4937952451 0.164E-03 0.5275288080 0.0095478195 2556.7027 + 90 -193.4937985860 0.162E-03 0.5275496900 0.0095484241 2560.7446 + 91 -193.4937957822 0.160E-03 0.5274690195 0.0095489630 2609.0864 + 92 -193.4938358792 0.164E-03 0.5278611293 0.0095530763 2614.7310 + 93 -193.4938181791 0.162E-03 0.5276735314 0.0095514162 2615.7807 + 94 -193.4938144739 0.160E-03 0.5276073366 0.0095513637 2627.1417 + 96 -193.4938316098 0.157E-03 0.5277031979 0.0095542865 2665.5476 + 97 -193.4938357899 0.156E-03 0.5277400899 0.0095546383 2672.1447 + 98 -193.4938494095 0.155E-03 0.5278285301 0.0095568000 2706.5607 + 100 -193.4938940706 0.156E-03 0.5282730860 0.0095614074 2719.2221 + 104 -193.4939378636 0.152E-03 0.5286106678 0.0095674511 2775.4534 + 105 -193.4939513152 0.151E-03 0.5287794000 0.0095684842 2808.4946 + 107 -193.4939419769 0.148E-03 0.5286925706 0.0095672482 2811.3398 + 110 -193.4939475548 0.144E-03 0.5286733403 0.0095689712 2864.9656 + 111 -193.4939939891 0.150E-03 0.5291150063 0.0095742313 2868.0507 + 113 -193.4939901054 0.148E-03 0.5290933825 0.0095736959 2872.1736 + 114 -193.4939701016 0.148E-03 0.5289190853 0.0095713201 2887.2564 + 115 -193.4939531019 0.148E-03 0.5287974952 0.0095689208 2889.4506 + 117 -193.4939509780 0.146E-03 0.5288037126 0.0095682974 2910.9031 + 118 -193.4939501649 0.144E-03 0.5287619108 0.0095687725 2920.1057 + 119 -193.4939394872 0.144E-03 0.5286382330 0.0095679577 2948.3467 + 120 -193.4939530204 0.144E-03 0.5287362151 0.0095697658 2969.3718 + 122 -193.4939514088 0.141E-03 0.5287026957 0.0095698225 2987.3076 + 124 -193.4939370722 0.140E-03 0.5285868569 0.0095677989 3002.9905 + 125 -193.4939414572 0.139E-03 0.5286113874 0.0095685306 3038.5712 + 126 -193.4939534882 0.139E-03 0.5287177477 0.0095699237 3051.7669 + 128 -193.4939272146 0.138E-03 0.5284809105 0.0095668635 3064.3575 + 129 -193.4939350079 0.137E-03 0.5285497270 0.0095679448 3105.5582 + 131 -193.4939323942 0.135E-03 0.5284651956 0.0095684779 3146.0636 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 18.248039 GB ] [ VIRT MEM : 40.021339 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10310.746768 s ] [ CPU TIME: 665271.792194 s ] <<<<< .. + +* Number of generators 2621125 + +.. >>>>> [ RES MEM : 18.248039 GB ] [ VIRT MEM : 40.021339 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10310.752764 s ] [ CPU TIME: 665271.798116 s ] <<<<< .. + +* Number of selectors 2621125 +* Number of comb teeth 100 +* pt2_n_tasks_max 263 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8984611735174803 + +Summary at N_det = 2621440 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -193.42373530 +# PT2 -0.07021632 0.00013668 +# rPT2 -0.06955066 0.00013539 +# +# E+PT2 -193.49395163 0.00013668 +# E+rPT2 -193.49328596 0.00013539 +# ============ ============================= + + N_det = 2621440 + N_states = 1 + + * State 1 + < S^2 > = 2.276125033623356E-003 + E = -193.423735302167 + Variance = 0.528633631045857 + PT norm = 9.783101311940574E-002 + PT2 = -7.021632495512006E-002 + rPT2 = -6.955066202815977E-002 + E+PT2 = -193.493951627122 +/- 1.366828214055278E-004 + E+rPT2 = -193.493285964195 +/- 1.353870445755648E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015661540 + Ven = -762.956600981193 + Vee = 219.407367204702 + Vecp = 0.000000000000000E+000 + T = 193.235482812784 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0702 -193.60810799 + -0.0728 -193.54416515 + -0.0768 -193.54959767 + -0.0839 -193.54982499 + -0.0959 -193.54509556 + -0.1137 -193.54056757 + -0.1378 -193.53698651 + =========== =================== + +* Number of unique beta determinants 649757 +* Number of unique alpha determinants 657725 + +.. >>>>> [ RES MEM : 18.190182 GB ] [ VIRT MEM : 40.519958 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10721.722160 s ] [ CPU TIME: 692682.633539 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 5242880 +* Number of threads for diagonalization 72 +* Memory(Gb) 8.896271310746670 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -193.4237353023 0.002276 0.200E-03 + 2 -193.4253243836 0.002652 0.108E-04 + 3 -193.4253589588 0.002690 0.247E-05 + 4 -193.4253621383 0.002695 0.171E-06 + 5 -193.4253626719 0.002694 0.203E-07 + 6 -193.4253628139 0.002693 0.778E-08 + 7 -193.4253628608 0.002694 0.238E-08 + 8 -193.4253628726 0.002694 0.574E-09 + 9 -193.4253628753 0.002694 0.138E-09 + 10 -193.4253628759 0.002694 0.307E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 23.123840 GB ] [ VIRT MEM : 46.394176 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14672.734712 s ] [ CPU TIME: 958800.867589 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 18.045757 GB ] [ VIRT MEM : 40.376583 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14673.278122 s ] [ CPU TIME: 958807.231151 s ] <<<<< .. + +* Energy of state 1 -193.4253628758933 +* S^2 of state 1 0.2693602665163800E-02 +* Saved determinants 5242880 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 17.182228 GB ] [ VIRT MEM : 38.737724 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14746.039278 s ] [ CPU TIME: 959773.174441 s ] <<<<< .. + +* Number of generators 5241941 + +.. >>>>> [ RES MEM : 17.182228 GB ] [ VIRT MEM : 38.737724 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14746.051422 s ] [ CPU TIME: 959774.046794 s ] <<<<< .. + +* Number of selectors 5241941 +* Number of comb teeth 100 +* pt2_n_tasks_max 525 +* PT2 Energy denominator -193.4253628758933 + +.. >>>>> [ RES MEM : 17.973434 GB ] [ VIRT MEM : 39.411068 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14752.327973 s ] [ CPU TIME: 959955.134398 s ] <<<<< .. + +* Number of generators 5241941 + +.. >>>>> [ RES MEM : 17.973434 GB ] [ VIRT MEM : 39.411068 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14752.339648 s ] [ CPU TIME: 959955.145984 s ] <<<<< .. + +* Number of selectors 5241941 +* Number of comb teeth 100 +* pt2_n_tasks_max 525 +* Number of tasks 5792280 +* Number of fragmented tasks 15452 +* Number of threads for PT2 72 +* Memory (Gb) 23.93085136663169 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -193.4946034802 0.172E-02 0.5234764560 0.0093968739 1026.6787 + 4 -193.4945788913 0.117E-02 0.5225473977 0.0094143312 1137.6338 + 5 -193.4949341636 0.943E-03 0.5229979285 0.0094978624 1352.1948 + 6 -193.4948210516 0.812E-03 0.5227122882 0.0094723634 1440.1128 + 7 -193.4950082943 0.734E-03 0.5243474935 0.0094977275 1611.9995 + 8 -193.4946593311 0.715E-03 0.5215467851 0.0094518462 1675.7538 + 9 -193.4946519037 0.664E-03 0.5214547597 0.0094483720 1808.6078 + 10 -193.4948737922 0.613E-03 0.5237433149 0.0094683309 1884.4008 + 11 -193.4949454083 0.558E-03 0.5238992225 0.0094845168 1925.4900 + 12 -193.4946621485 0.563E-03 0.5213397540 0.0094528369 2073.5326 + 14 -193.4945837069 0.544E-03 0.5209568753 0.0094411954 2280.4851 + 18 -193.4943117297 0.465E-03 0.5181507061 0.0094124740 2311.1070 + 19 -193.4941157961 0.447E-03 0.5170845440 0.0093776818 2482.2279 + 20 -193.4941166091 0.423E-03 0.5170897927 0.0093775201 2647.0098 + 22 -193.4941836446 0.393E-03 0.5173764113 0.0093895028 2694.4518 + 24 -193.4944420551 0.470E-03 0.5196273831 0.0094194389 2733.1689 + 25 -193.4945249777 0.458E-03 0.5204339513 0.0094277907 2806.6618 + 26 -193.4946267821 0.450E-03 0.5217984434 0.0094330354 2808.8159 + 27 -193.4945849814 0.435E-03 0.5211703676 0.0094321878 2973.8521 + 28 -193.4945483699 0.421E-03 0.5209487515 0.0094264666 3035.6128 + 29 -193.4945435980 0.406E-03 0.5210229418 0.0094245427 3130.2208 + 31 -193.4947608586 0.414E-03 0.5229828464 0.0094500041 3132.7249 + 32 -193.4948096126 0.419E-03 0.5233293468 0.0094571095 3225.9638 + 34 -193.4947903578 0.379E-03 0.5230891935 0.0094572645 3432.3738 + 35 -193.4947685902 0.369E-03 0.5230518285 0.0094527936 3460.0268 + 36 -193.4948321642 0.363E-03 0.5235834411 0.0094611528 3495.8938 + 37 -193.4947829233 0.356E-03 0.5230542111 0.0094566515 3552.4738 + 39 -193.4947591960 0.330E-03 0.5232595045 0.0094472610 3640.2948 + 42 -193.4948810602 0.314E-03 0.5241560651 0.0094648259 3757.4745 + 43 -193.4947999705 0.317E-03 0.5234698172 0.0094543955 3867.5032 + 47 -193.4948286205 0.267E-03 0.5239339660 0.0094550146 3973.5068 + 48 -193.4948790862 0.266E-03 0.5243973539 0.0094607413 4060.1035 + 50 -193.4949351798 0.262E-03 0.5248548739 0.0094681117 4103.5218 + 51 -193.4948855613 0.262E-03 0.5244077184 0.0094625391 4136.1238 + 52 -193.4948025365 0.255E-03 0.5236727322 0.0094529275 4180.1858 + 54 -193.4947740814 0.246E-03 0.5233858440 0.0094500134 4184.0958 + 55 -193.4948023178 0.243E-03 0.5234962027 0.0094553548 4262.7801 + 58 -193.4948931802 0.243E-03 0.5244932425 0.0094622814 4332.7088 + 60 -193.4947747475 0.242E-03 0.5234774618 0.0094479651 4419.2862 + 62 -193.4947909099 0.238E-03 0.5236369968 0.0094494423 4457.6718 + 67 -193.4947937012 0.229E-03 0.5237274216 0.0094486382 4481.6478 + 68 -193.4948474719 0.232E-03 0.5241516347 0.0094558085 4593.5588 + 74 -193.4948649272 0.223E-03 0.5246777055 0.0094528886 4675.0838 + 76 -193.4948265048 0.214E-03 0.5242110879 0.0094503169 4686.6711 + 77 -193.4948378614 0.211E-03 0.5243106981 0.0094514644 4729.3650 + 78 -193.4948539105 0.209E-03 0.5244877747 0.0094527654 4764.2868 + 80 -193.4948691732 0.204E-03 0.5245585089 0.0094552697 4819.1430 + 82 -193.4948382970 0.201E-03 0.5242756159 0.0094516646 4834.5448 + 83 -193.4948233445 0.199E-03 0.5241243240 0.0094499468 4872.1518 + 84 -193.4948434579 0.198E-03 0.5242631723 0.0094525644 4894.8862 + 85 -193.4948219357 0.195E-03 0.5241504862 0.0094490017 4947.9997 + 86 -193.4948467682 0.194E-03 0.5243926478 0.0094515100 4962.4268 + 87 -193.4948822149 0.195E-03 0.5247065300 0.0094557378 4976.4099 + 89 -193.4948517235 0.192E-03 0.5244153679 0.0094522271 4990.6368 + 90 -193.4948733881 0.191E-03 0.5246245587 0.0094545726 5031.5028 + 91 -193.4948452268 0.191E-03 0.5243794514 0.0094511608 5036.5970 + 92 -193.4948510762 0.189E-03 0.5243968290 0.0094524184 5071.9838 + 93 -193.4948256584 0.189E-03 0.5241838796 0.0094492818 5098.3709 + 94 -193.4948374061 0.187E-03 0.5242376383 0.0094513901 5140.1117 + 96 -193.4948178179 0.179E-03 0.5241297529 0.0094478217 5156.0849 + 97 -193.4948038082 0.178E-03 0.5240128550 0.0094459183 5197.5268 + 98 -193.4947807310 0.177E-03 0.5237920237 0.0094434061 5205.7189 + 100 -193.4947836647 0.174E-03 0.5237092096 0.0094452074 5233.7728 + 101 -193.4947859852 0.172E-03 0.5237430807 0.0094452251 5246.9058 + 103 -193.4947953961 0.170E-03 0.5237513843 0.0094474234 5314.5698 + 104 -193.4947585234 0.172E-03 0.5234361411 0.0094428906 5359.1193 + 105 -193.4947728431 0.171E-03 0.5235585099 0.0094444114 5411.2368 + 109 -193.4948031072 0.169E-03 0.5238156858 0.0094480142 5431.6778 + 110 -193.4947963058 0.167E-03 0.5237939378 0.0094467245 5491.8430 + 111 -193.4948002129 0.166E-03 0.5238050488 0.0094475772 5498.8418 + 113 -193.4947834513 0.163E-03 0.5236825511 0.0094450545 5501.1458 + 114 -193.4947815604 0.162E-03 0.5236495533 0.0094450557 5530.3830 + 115 -193.4947786330 0.161E-03 0.5236348663 0.0094445205 5563.5798 + 117 -193.4947644164 0.158E-03 0.5234585816 0.0094436789 5590.0580 + 118 -193.4947603829 0.157E-03 0.5234665484 0.0094426251 5619.6798 + 120 -193.4947220810 0.154E-03 0.5231753891 0.0094374488 5627.7298 + 121 -193.4947449269 0.154E-03 0.5234014351 0.0094400264 5631.9328 + 122 -193.4947452420 0.153E-03 0.5234215657 0.0094398895 5677.0689 + 123 -193.4947474709 0.152E-03 0.5234188842 0.0094404755 5711.1758 + 124 -193.4947450276 0.151E-03 0.5234275480 0.0094397898 5790.5098 + 125 -193.4947284642 0.150E-03 0.5233372443 0.0094370493 5874.5358 + 131 -193.4946955314 0.147E-03 0.5230621424 0.0094325338 5928.6580 + 134 -193.4947330675 0.141E-03 0.5233399662 0.0094378338 5953.0072 + 135 -193.4947292922 0.140E-03 0.5232788658 0.0094377264 5963.3578 + 136 -193.4947120763 0.140E-03 0.5231595052 0.0094352497 5990.0529 + 137 -193.4947073194 0.139E-03 0.5231121451 0.0094348831 6058.6228 + 139 -193.4947130919 0.137E-03 0.5231160106 0.0094362684 6073.0626 + 140 -193.4946949029 0.138E-03 0.5229523629 0.0094340658 6090.9079 + 141 -193.4947042859 0.137E-03 0.5230373777 0.0094349792 6102.2173 + 142 -193.4946962404 0.136E-03 0.5229217646 0.0094346919 6134.6268 + 143 -193.4946554759 0.131E-03 0.5225595316 0.0094299652 6156.5399 + 145 -193.4946466443 0.129E-03 0.5224714813 0.0094291287 6171.8347 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 20.199074 GB ] [ VIRT MEM : 41.203854 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20952.398239 s ] [ CPU TIME: 1402539.742589 s ] <<<<< .. + +* Number of generators 5241941 + +.. >>>>> [ RES MEM : 20.199074 GB ] [ VIRT MEM : 41.203854 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20952.409883 s ] [ CPU TIME: 1402539.754146 s ] <<<<< .. + +* Number of selectors 5241941 +* Number of comb teeth 100 +* pt2_n_tasks_max 525 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8998999276210440 + +Summary at N_det = 5242880 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -193.42536288 +# PT2 -0.06928377 0.00012932 +# rPT2 -0.06863659 0.00012811 +# +# E+PT2 -193.49464664 0.00012932 +# E+rPT2 -193.49399946 0.00012811 +# ============ ============================= + + N_det = 5242880 + N_states = 1 + + * State 1 + < S^2 > = 2.693602665163800E-003 + E = -193.425362875893 + Variance = 0.522471481349216 + PT norm = 9.710370096951064E-002 + PT2 = -6.928376841848083E-002 + rPT2 = -6.863658522003153E-002 + E+PT2 = -193.494646644312 +/- 1.293197762848281E-004 + E+rPT2 = -193.493999461113 +/- 1.281117936887712E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015661540 + Ven = -762.957811495260 + Vee = 219.403534783704 + Vecp = 0.000000000000000E+000 + T = 193.238898174123 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0696 -193.54757482 + -0.0702 -193.57141868 + -0.0728 -193.54807795 + -0.0768 -193.55045312 + -0.0839 -193.55019382 + -0.0959 -193.54564927 + -0.1137 -193.54119604 + =========== =================== + +* Number of unique beta determinants 1119104 +* Number of unique alpha determinants 1121318 + +.. >>>>> [ RES MEM : 20.181870 GB ] [ VIRT MEM : 42.169037 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22130.838247 s ] [ CPU TIME: 1482565.852299 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 10485760 +* Number of threads for diagonalization 72 +* Memory(Gb) 17.21892198547721 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -193.4253628762 0.002694 0.215E-03 + 2 -193.4271118031 0.003168 0.122E-04 + 3 -193.4271487759 0.003216 0.284E-05 + 4 -193.4271522333 0.003224 0.136E-06 + 5 -193.4271527005 0.003224 0.128E-07 + 6 -193.4271527824 0.003224 0.403E-08 + 7 -193.4271528063 0.003224 0.129E-08 + 8 -193.4271528130 0.003224 0.360E-09 + 9 -193.4271528148 0.003224 0.104E-09 + 10 -193.4271528153 0.003224 0.283E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 31.159134 GB ] [ VIRT MEM : 55.027489 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33671.244718 s ] [ CPU TIME: 2268653.775049 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 21.002998 GB ] [ VIRT MEM : 42.994270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33672.314539 s ] [ CPU TIME: 2268660.155152 s ] <<<<< .. + +* Energy of state 1 -193.4271528153302 +* S^2 of state 1 0.3224020009145237E-02 +* Saved determinants 10485760 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 19.533470 GB ] [ VIRT MEM : 39.959942 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33824.197689 s ] [ CPU TIME: 2270580.343005 s ] <<<<< .. + +* Number of generators 10483556 + +.. >>>>> [ RES MEM : 19.533470 GB ] [ VIRT MEM : 39.959942 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33824.221519 s ] [ CPU TIME: 2270582.054775 s ] <<<<< .. + +* Number of selectors 10483556 +* Number of comb teeth 100 +* pt2_n_tasks_max 638 +* PT2 Energy denominator -193.4271528153302 + +.. >>>>> [ RES MEM : 21.178043 GB ] [ VIRT MEM : 41.370434 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33833.849064 s ] [ CPU TIME: 2270915.135099 s ] <<<<< .. + +* Number of generators 10483556 + +.. >>>>> [ RES MEM : 21.178043 GB ] [ VIRT MEM : 41.370434 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33833.871969 s ] [ CPU TIME: 2270915.157888 s ] <<<<< .. + +* Number of selectors 10483556 +* Number of comb teeth 100 +* pt2_n_tasks_max 638 +* Number of tasks 11135488 +* Number of fragmented tasks 15619 +* Number of threads for PT2 72 +* Memory (Gb) 24.46758998975158 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -193.4949697034 0.433E-03 0.5115945626 0.0092188838 1612.6093 + 4 -193.4955494241 0.741E-03 0.5182807014 0.0092664663 1839.3000 + 5 -193.4958235650 0.636E-03 0.5193008269 0.0093251387 2195.9761 + 6 -193.4954092302 0.704E-03 0.5165330880 0.0092617472 2426.7291 + 7 -193.4952472453 0.632E-03 0.5146973271 0.0092492548 2778.9230 + 8 -193.4953007943 0.517E-03 0.5160683351 0.0092436071 2919.6120 + 9 -193.4951723621 0.457E-03 0.5148309288 0.0092281471 3170.0400 + 11 -193.4948070052 0.450E-03 0.5115048445 0.0091855649 3311.1510 + 12 -193.4948712557 0.415E-03 0.5115541597 0.0092025094 3507.6650 + 14 -193.4949908581 0.367E-03 0.5130773680 0.0092078629 3745.6419 + 15 -193.4948183079 0.384E-03 0.5112956312 0.0091922889 3777.2617 + 18 -193.4947876629 0.404E-03 0.5112299774 0.0091852368 3971.9379 + 19 -193.4947670065 0.383E-03 0.5112402955 0.0091818207 4143.4580 + 20 -193.4948722221 0.330E-03 0.5119415778 0.0091964843 4426.1581 + 23 -193.4950245078 0.325E-03 0.5131882368 0.0092150500 4615.8738 + 24 -193.4951307032 0.329E-03 0.5139696505 0.0092295374 4755.4180 + 26 -193.4951765817 0.314E-03 0.5142186402 0.0092370365 4868.7030 + 27 -193.4952559793 0.312E-03 0.5151182464 0.0092437336 4973.1491 + 28 -193.4952795367 0.302E-03 0.5153877272 0.0092467153 5100.6290 + 29 -193.4953673252 0.304E-03 0.5162233279 0.0092553794 5317.3790 + 30 -193.4953836910 0.294E-03 0.5166647105 0.0092521453 5330.3578 + 31 -193.4953937843 0.285E-03 0.5166758374 0.0092549515 5462.3130 + 32 -193.4954068853 0.276E-03 0.5164809348 0.0092612098 5662.1542 + 34 -193.4953936599 0.255E-03 0.5160037544 0.0092677102 5767.3462 + 35 -193.4953829221 0.248E-03 0.5162568099 0.0092613702 5908.3890 + 37 -193.4952840647 0.234E-03 0.5152006261 0.0092521921 6038.3610 + 38 -193.4953266836 0.224E-03 0.5156046509 0.0092561090 6144.9326 + 41 -193.4954475455 0.243E-03 0.5166424714 0.0092707322 6338.1760 + 43 -193.4954627212 0.233E-03 0.5167545103 0.0092732961 6497.6570 + 44 -193.4955383195 0.220E-03 0.5175046990 0.0092807484 6611.8470 + 46 -193.4955333499 0.216E-03 0.5174431004 0.0092801650 6764.7508 + 47 -193.4954844313 0.208E-03 0.5168624979 0.0092770470 6776.9270 + 48 -193.4954445943 0.208E-03 0.5166112607 0.0092705321 6796.9560 + 50 -193.4954675140 0.200E-03 0.5166208872 0.0092760691 7052.7390 + 52 -193.4955019781 0.195E-03 0.5168727872 0.0092808453 7090.6190 + 53 -193.4955385850 0.198E-03 0.5170448576 0.0092873556 7181.5151 + 54 -193.4955244145 0.194E-03 0.5168882315 0.0092860666 7278.5839 + 56 -193.4955433614 0.189E-03 0.5170709885 0.0092880243 7400.2150 + 58 -193.4955182018 0.185E-03 0.5168306468 0.0092850184 7432.9821 + 61 -193.4955627357 0.184E-03 0.5170627715 0.0092930869 7567.4565 + 62 -193.4955926698 0.184E-03 0.5173029791 0.0092968717 7610.1642 + 67 -193.4955706757 0.185E-03 0.5170915402 0.0092944141 7827.7289 + 68 -193.4956130526 0.187E-03 0.5174465409 0.0092997508 7863.9121 + 74 -193.4956124788 0.178E-03 0.5173096727 0.0093019927 7933.7552 + 75 -193.4956409565 0.178E-03 0.5175084202 0.0093062161 7944.3180 + 76 -193.4956646038 0.177E-03 0.5177086134 0.0093090584 7966.3010 + 77 -193.4956591236 0.175E-03 0.5176319763 0.0093086997 8038.5791 + 78 -193.4956715457 0.177E-03 0.5177190397 0.0093106000 8104.8011 + 79 -193.4956773486 0.175E-03 0.5176827108 0.0093126915 8157.7380 + 80 -193.4957106624 0.176E-03 0.5179175748 0.0093173125 8185.1605 + 81 -193.4956977649 0.174E-03 0.5177682257 0.0093161356 8245.4950 + 82 -193.4957198249 0.173E-03 0.5179786430 0.0093184085 8278.2866 + 84 -193.4957433772 0.170E-03 0.5181408431 0.0093217913 8328.3940 + 85 -193.4957193558 0.170E-03 0.5179253394 0.0093190411 8391.4850 + 86 -193.4956730660 0.161E-03 0.5176193934 0.0093119020 8428.6210 + 87 -193.4956917882 0.160E-03 0.5178168912 0.0093135939 8478.2643 + 88 -193.4956788825 0.159E-03 0.5176793569 0.0093123523 8491.2750 + 89 -193.4956541972 0.159E-03 0.5174553553 0.0093094507 8573.2997 + 91 -193.4956802338 0.157E-03 0.5177248171 0.0093124484 8625.2790 + 92 -193.4956533912 0.158E-03 0.5174816499 0.0093091783 8689.9270 + 93 -193.4956422952 0.156E-03 0.5173631357 0.0093080575 8701.6010 + 94 -193.4956876575 0.150E-03 0.5176803376 0.0093146827 8739.2040 + 95 -193.4957158422 0.151E-03 0.5179084083 0.0093182399 8791.1143 + 96 -193.4957066867 0.150E-03 0.5178495718 0.0093167677 8811.9220 + 97 -193.4956886804 0.149E-03 0.5176524205 0.0093151016 8876.2820 + 98 -193.4956990283 0.148E-03 0.5178066763 0.0093155289 8895.3090 + 100 -193.4957041695 0.146E-03 0.5177284035 0.0093179152 8945.8119 + 101 -193.4956849661 0.146E-03 0.5175247106 0.0093163070 8994.1640 + 103 -193.4956669424 0.144E-03 0.5173198927 0.0093150588 9046.3601 + 104 -193.4956843442 0.143E-03 0.5175526581 0.0093160592 9076.0221 + 105 -193.4956803001 0.142E-03 0.5175304662 0.0093154126 9153.7520 + 107 -193.4956240181 0.141E-03 0.5170621226 0.0093081860 9200.2293 + 110 -193.4956370088 0.140E-03 0.5171627488 0.0093101609 9267.4130 + 111 -193.4956279686 0.139E-03 0.5170785466 0.0093091769 9295.4291 + 112 -193.4955991625 0.141E-03 0.5168124882 0.0093059026 9372.6093 + 113 -193.4955752170 0.142E-03 0.5166054371 0.0093029845 9398.8080 + 114 -193.4955745921 0.141E-03 0.5166077894 0.0093027061 9449.3311 + 115 -193.4955821763 0.140E-03 0.5166906109 0.0093032761 9505.3450 + 118 -193.4955733148 0.139E-03 0.5165664567 0.0093028051 9528.8386 + 119 -193.4955887836 0.139E-03 0.5166789889 0.0093049363 9582.3490 + 120 -193.4955893537 0.138E-03 0.5166875973 0.0093047760 9642.7180 + 122 -193.4956351116 0.137E-03 0.5170288524 0.0093113621 9658.2860 + 123 -193.4956289023 0.136E-03 0.5169642699 0.0093107439 9721.0060 + 124 -193.4956252574 0.135E-03 0.5169184946 0.0093106753 9773.5812 + 125 -193.4956217414 0.134E-03 0.5168830351 0.0093103028 9802.4440 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 22.822105 GB ] [ VIRT MEM : 42.781158 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43681.544584 s ] [ CPU TIME: 2973233.563157 s ] <<<<< .. + +* Number of generators 10483556 + +.. >>>>> [ RES MEM : 22.822105 GB ] [ VIRT MEM : 42.781158 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43681.566545 s ] [ CPU TIME: 2973233.585016 s ] <<<<< .. + +* Number of selectors 10483556 +* Number of comb teeth 100 +* pt2_n_tasks_max 638 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.9012082903343267 + +Summary at N_det = 10485760 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -193.42715282 +# PT2 -0.06846893 0.00013426 +# rPT2 -0.06783734 0.00013302 +# +# E+PT2 -193.49562174 0.00013426 +# E+rPT2 -193.49499016 0.00013302 +# ============ ============================= + + N_det = 10485760 + N_states = 1 + + * State 1 + < S^2 > = 3.224020009145237E-003 + E = -193.427152815330 + Variance = 0.516883035071136 + PT norm = 9.648991020983833E-002 + PT2 = -6.846892603336682E-002 + rPT2 = -6.783733986000259E-002 + E+PT2 = -193.495621741364 +/- 1.342553713011899E-004 + E+rPT2 = -193.494990155190 +/- 1.330169432853570E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015661540 + Ven = -762.959731392649 + Vee = 219.399823937268 + Vecp = 0.000000000000000E+000 + T = 193.242738978511 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0686 -193.57907704 + -0.0696 -193.56205073 + -0.0702 -193.57132234 + -0.0728 -193.55299362 + -0.0768 -193.55227840 + -0.0839 -193.55106693 + -0.0959 -193.54639297 + =========== =================== + +* Number of unique beta determinants 1899779 +* Number of unique alpha determinants 1891562 + +.. >>>>> [ RES MEM : 24.269352 GB ] [ VIRT MEM : 45.733086 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47845.480043 s ] [ CPU TIME: 3256360.509219 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 20971520 +* Number of threads for diagonalization 72 +* Memory(Gb) 33.42486660182476 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -193.4271528155 0.003224 0.293E-03 + 2 -193.4295477692 0.003879 0.210E-04 + 3 -193.4296048516 0.003955 0.460E-05 + 4 -193.4296108032 0.003972 0.225E-06 + 5 -193.4296116147 0.003974 0.237E-07 + 6 -193.4296117671 0.003975 0.765E-08 + 7 -193.4296118138 0.003975 0.264E-08 diff --git a/cyclopentadiene/cc-pvdz/slurm-498044.out b/cyclopentadiene/cc-pvdz/slurm-498044.out new file mode 100644 index 0000000..ef17e70 --- /dev/null +++ b/cyclopentadiene/cc-pvdz/slurm-498044.out @@ -0,0 +1,18863 @@ ++ INPUT=cyclopentadiene ++ source /users/p18005/veril/tmpdir/qp2/quantum_package.rc +++ QP_ROOT=/NOT/FOUND +++ case "$(ps -p $$ -ocomm=)" in ++++ ps -p 73501 -ocomm= ++++ dirname '/users/p18005/veril/tmpdir/qp2/quantum_package.rc[0]' +++ QP_ROOT=/users/p18005/veril/tmpdir/qp2 ++++ cd /users/p18005/veril/tmpdir/qp2 ++++ pwd -P +++ export QP_ROOT=/tmpdir/veril/qp2 +++ QP_ROOT=/tmpdir/veril/qp2 +++ WD=/users/p18005/veril/tmpdir/Ec/cyclopentadiene/cc-pvdz +++ cd /tmpdir/veril/qp2/etc +++ for SCRIPT in '*.rc' +++ source 00.qp_root.rc ++++ export QP_ROOT=/tmpdir/veril/qp2 ++++ QP_ROOT=/tmpdir/veril/qp2 +++ for SCRIPT in '*.rc' +++ source autocomplete.rc +++++ ps -p 73501 -ocomm= ++++ [[ slurm_script == \z\s\h ]] +++ for SCRIPT in '*.rc' +++ source configure.rc ++++ source /tmpdir/veril/qp2/etc/autocomplete.rc ++++++ ps -p 73501 -ocomm= +++++ [[ slurm_script == \z\s\h ]] ++++ complete -F _configure_Complete configure +++ for SCRIPT in '*.rc' +++ source ezfio.rc ++++ export QP_EZFIO=/tmpdir/veril/qp2/external/ezfio ++++ QP_EZFIO=/tmpdir/veril/qp2/external/ezfio ++++ source /tmpdir/veril/qp2/etc/autocomplete.rc ++++++ ps -p 73501 -ocomm= +++++ [[ slurm_script == \z\s\h ]] ++++ source_if_exists /tmpdir/veril/qp2/external/ezfio/Bash/ezfio.sh +++ for SCRIPT in '*.rc' +++ source irpf90.rc ++++ export IRPF90_PATH=/tmpdir/veril/qp2/external/irpf90-v1.7.6 ++++ IRPF90_PATH=/tmpdir/veril/qp2/external/irpf90-v1.7.6 ++++ export PATH=/usr/local/git/2.9.5/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin ++++ PATH=/usr/local/git/2.9.5/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin ++++ export IRPF90=/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin/irpf90 ++++ IRPF90=/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin/irpf90 ++++ source /tmpdir/veril/qp2/etc/autocomplete.rc ++++++ ps -p 73501 -ocomm= +++++ [[ slurm_script == \z\s\h ]] ++++ source_if_exists /tmpdir/veril/qp2/external/irpf90-v1.7.6/irpman-completions.bash +++ for SCRIPT in '*.rc' +++ source libraries.rc ++++ QP_LIB= +++ for SCRIPT in '*.rc' +++ source local.rc +++ for SCRIPT in '*.rc' +++ source ninja.rc ++++ export NINJA=/tmpdir/veril/qp2/bin/ninja ++++ NINJA=/tmpdir/veril/qp2/bin/ninja +++ for SCRIPT in '*.rc' +++ source ocaml.rc ++++ [[ -z '' ]] ++++ export OPAMROOT=/tmpdir/veril/qp2/external/opam ++++ OPAMROOT=/tmpdir/veril/qp2/external/opam ++++ source /tmpdir/veril/qp2/external/opam/opam-init/init.sh +++ for SCRIPT in '*.rc' +++ source paths.rc ++++ QP_PYTHON= ++++ for i in ezfio.rc irpf90.rc ninja.rc ocaml.rc ++++ source ezfio.rc +++++ export QP_EZFIO=/tmpdir/veril/qp2/external/ezfio +++++ QP_EZFIO=/tmpdir/veril/qp2/external/ezfio +++++ source /tmpdir/veril/qp2/etc/autocomplete.rc +++++++ ps -p 73501 -ocomm= ++++++ [[ slurm_script == \z\s\h ]] +++++ source_if_exists /tmpdir/veril/qp2/external/ezfio/Bash/ezfio.sh ++++ for i in ezfio.rc irpf90.rc ninja.rc ocaml.rc ++++ source irpf90.rc +++++ export IRPF90_PATH=/tmpdir/veril/qp2/external/irpf90-v1.7.6 +++++ IRPF90_PATH=/tmpdir/veril/qp2/external/irpf90-v1.7.6 +++++ export PATH=/tmpdir/veril/qp2/external/opam/4.07.1/bin:/usr/local/git/2.9.5/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin +++++ PATH=/tmpdir/veril/qp2/external/opam/4.07.1/bin:/usr/local/git/2.9.5/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin +++++ export IRPF90=/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin/irpf90 +++++ IRPF90=/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin/irpf90 +++++ source /tmpdir/veril/qp2/etc/autocomplete.rc +++++++ ps -p 73501 -ocomm= ++++++ [[ slurm_script == \z\s\h ]] +++++ source_if_exists /tmpdir/veril/qp2/external/irpf90-v1.7.6/irpman-completions.bash ++++ for i in ezfio.rc irpf90.rc ninja.rc ocaml.rc ++++ source ninja.rc +++++ export NINJA=/tmpdir/veril/qp2/bin/ninja +++++ NINJA=/tmpdir/veril/qp2/bin/ninja ++++ for i in ezfio.rc irpf90.rc ninja.rc ocaml.rc ++++ source ocaml.rc +++++ [[ -z /tmpdir/veril/qp2/external/opam ]] +++++ source /tmpdir/veril/qp2/external/opam/opam-init/init.sh ++++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python ++++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python ++++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts ++++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts ++++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface ++++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface ++++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility ++++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility ++++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module ++++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module ++++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation ++++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation ++++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python ++++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python ++++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile ++++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile +++++ qp_prepend_export PYTHONPATH /tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile +++++ eval 'value_1=${PYTHONPATH}' ++++++ value_1= +++++ [[ -z '' ]] +++++ echo /tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile: ++++ export PYTHONPATH=/tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile: ++++ PYTHONPATH=/tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile: +++++ qp_prepend_export PATH :/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml +++++ eval 'value_1=${PATH}' ++++++ value_1=/tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/usr/local/git/2.9.5/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin +++++ [[ -z /tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/usr/local/git/2.9.5/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin ]] +++++ echo :/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/usr/local/git/2.9.5/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin ++++ export PATH=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/usr/local/git/2.9.5/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin ++++ PATH=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/usr/local/git/2.9.5/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin +++++ qp_prepend_export LD_LIBRARY_PATH /tmpdir/veril/qp2/lib +++++ eval 'value_1=${LD_LIBRARY_PATH}' ++++++ value_1=/usr/local/git/2.9.5/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib +++++ [[ -z /usr/local/git/2.9.5/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib ]] +++++ echo /tmpdir/veril/qp2/lib:/usr/local/git/2.9.5/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib ++++ export LD_LIBRARY_PATH=/tmpdir/veril/qp2/lib:/usr/local/git/2.9.5/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib ++++ LD_LIBRARY_PATH=/tmpdir/veril/qp2/lib:/usr/local/git/2.9.5/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib +++++ qp_prepend_export LIBRARY_PATH /tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64 +++++ eval 'value_1=${LIBRARY_PATH}' ++++++ value_1=/usr/local/git/2.9.5/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64 +++++ [[ -z /usr/local/git/2.9.5/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64 ]] +++++ echo /tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/usr/local/git/2.9.5/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64 ++++ export LIBRARY_PATH=/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/usr/local/git/2.9.5/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64 ++++ LIBRARY_PATH=/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/usr/local/git/2.9.5/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64 +++++ qp_prepend_export C_INCLUDE_PATH /tmpdir/veril/qp2/include +++++ eval 'value_1=${C_INCLUDE_PATH}' ++++++ value_1= +++++ [[ -z '' ]] +++++ echo /tmpdir/veril/qp2/include: ++++ export C_INCLUDE_PATH=/tmpdir/veril/qp2/include: ++++ C_INCLUDE_PATH=/tmpdir/veril/qp2/include: +++ for SCRIPT in '*.rc' +++ source qp.rc +++++ ps -p 73501 -ocomm= ++++ [[ slurm_script == \z\s\h ]] ++++ source /tmpdir/veril/qp2/etc/ezfio.rc +++++ export QP_EZFIO=/tmpdir/veril/qp2/external/ezfio +++++ QP_EZFIO=/tmpdir/veril/qp2/external/ezfio +++++ source /tmpdir/veril/qp2/etc/autocomplete.rc +++++++ ps -p 73501 -ocomm= ++++++ [[ slurm_script == \z\s\h ]] +++++ source_if_exists /tmpdir/veril/qp2/external/ezfio/Bash/ezfio.sh ++++ complete -F _qp_Complete qp +++ cd /users/p18005/veril/tmpdir/Ec/cyclopentadiene/cc-pvdz +++ [[ -z /tmpdir/veril/qp2 ]] ++ set -e ++ ./localize.sh cyclopentadiene.ang /tmpdir/veril/qp2/data/basis/cc-pvdz cyclopentadiene + +Orbital localization + +Method : Boys_er +Separation type : Sigma/pi +Max number of iterations : 1000000 +cc : 1e-05 +epsilon : 1. +charge : 0 +Rotation pre angle : 0.001 + +Criterion max_angle norm_angle average_angle + +Orbital lists: +Core: [1,2,3,4,5,] +Occupied: [6,7,8,9,10,11,12,13,14,15,16,17,18,] +Virtual: [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,] +Sigma occ: [6,7,8,9,10,11,12,13,14,15,16,17,] +Pi occ: [18,] +Sigma vir: [19,21,22,23,24,25,26,27,28,29,30,31,32,33,35,36,37,38,39,41,42,43,44,45,46,49,50,51,52,54,55,56,57,58,59,60,61,62,63,64,65,67,68,70,71,72,73,75,76,77,79,80,81,82,84,85,86,87,88,89,90,91,92,93,94,95,96,97,98,99,100,] +Pi vir: [20,34,40,47,48,53,66,69,74,78,83,] + +0 17.903520 0.784582 1.283587 0.002445 +1 22.368693 0.784444 0.867418 0.001652 +2 24.157656 -0.423460 0.632256 0.001204 +3 25.934374 0.421589 0.208993 0.000398 +4 26.162405 -0.078269 0.177064 0.000337 +5 26.388259 -0.077895 0.138306 0.000263 +6 26.462617 -0.068141 0.099331 0.000189 +7 26.536707 -0.068093 0.024358 0.000046 +8 26.543196 0.012969 0.016029 0.000031 +9 26.547896 0.011036 0.003650 0.000007 +10 26.548059 -0.002033 0.002248 0.000004 +11 26.548072 0.000999 0.001749 0.000003 +12 26.548080 0.000792 0.001344 0.000003 +13 26.548099 0.000707 0.000897 0.000002 +14 26.548113 0.000603 0.000279 0.000001 +15 26.548113 -0.000173 0.000135 0.000000 +16 26.548114 0.000096 0.000001 0.000000 +17 26.548114 0.000001 0.000000 0.000000 +0 18.675994 0.785248 4.921024 0.003906 +1 25.844544 0.784809 4.083176 0.003241 +2 27.359594 -0.783923 3.935172 0.003123 +3 27.789202 -0.782949 3.762233 0.002986 +4 30.488648 -0.780344 3.620844 0.002874 +5 33.183865 -0.777475 3.455204 0.002742 +6 34.523114 -0.760483 3.341151 0.002652 +7 35.675928 -0.762584 3.131046 0.002485 +8 38.370005 0.745473 3.071131 0.002437 +9 39.860668 -0.736679 3.039453 0.002412 +10 39.920645 -0.783662 2.952705 0.002343 +11 40.222061 0.611459 2.814488 0.002234 +12 40.876189 0.594706 2.854403 0.002265 +13 43.597076 -0.548684 2.843835 0.002257 +14 44.095104 0.598204 2.631826 0.002089 +15 46.964009 -0.511921 2.584511 0.002051 +16 48.425534 0.688257 2.802186 0.002224 +17 48.849492 0.782989 2.567978 0.002038 +18 54.655754 0.563842 2.457244 0.001950 +19 56.176163 0.524695 2.372358 0.001883 +20 57.832766 -0.518235 2.256842 0.001791 +21 58.297464 0.492758 2.158383 0.001713 +22 59.708456 0.456483 2.077644 0.001649 +23 61.326940 -0.454726 1.950448 0.001548 +24 62.761561 -0.493298 1.926208 0.001529 +25 63.823743 -0.437423 1.829198 0.001452 +26 64.991012 -0.425926 1.744661 0.001385 +27 66.386840 0.405331 1.684017 0.001337 +28 67.798460 -0.413592 1.572472 0.001248 +29 68.746890 0.363730 1.517167 0.001204 +30 69.601866 -0.346884 1.466707 0.001164 +31 70.033119 -0.269268 1.458285 0.001157 +32 70.698321 -0.315410 1.373123 0.001090 +33 71.055097 -0.313247 1.266331 0.001005 +34 73.898207 -0.239136 1.192321 0.000946 +35 75.836290 -0.234949 1.135984 0.000902 +36 79.201933 0.231221 1.078266 0.000856 +37 79.543923 0.196933 1.454668 0.001154 +38 79.546139 -0.719798 1.032102 0.000819 +39 81.329360 -0.235430 1.003596 0.000797 +40 82.881521 0.197028 0.971651 0.000771 +41 83.420024 -0.223066 0.904236 0.000718 +42 83.932678 0.165572 0.945120 0.000750 +43 83.959149 -0.264551 0.863373 0.000685 +44 85.720885 -0.153393 0.839855 0.000667 +45 86.059123 0.172135 0.810616 0.000643 +46 86.779650 0.151529 0.778119 0.000618 +47 86.960187 -0.144648 0.751438 0.000596 +48 87.257083 -0.143027 0.737972 0.000586 +49 88.146944 0.136974 0.705396 0.000560 +50 88.774464 -0.136015 0.675278 0.000536 +51 89.153815 0.126454 0.659466 0.000523 +52 89.381639 -0.120780 0.648622 0.000515 +53 89.526125 0.114065 0.629520 0.000500 +54 89.977987 -0.112981 0.623828 0.000495 +55 89.986581 0.115912 0.604114 0.000479 +56 90.473514 0.106900 0.581956 0.000462 +57 90.853994 0.103432 0.568168 0.000451 +58 91.266188 0.102576 0.553392 0.000439 +59 91.361733 0.096315 0.535401 0.000425 +60 91.689607 -0.093925 0.523218 0.000415 +61 92.216241 -0.092256 0.502810 0.000399 +62 92.507497 -0.090337 0.487208 0.000387 +63 93.113156 0.084661 0.471758 0.000374 +64 93.355089 -0.081987 0.457930 0.000363 +65 93.412617 -0.081909 0.456780 0.000363 +66 93.418348 0.095532 0.433777 0.000344 +67 93.484028 -0.080630 0.416942 0.000331 +68 93.552549 0.080018 0.400696 0.000318 +69 93.609143 -0.076513 0.385684 0.000306 +70 93.932499 0.073150 0.374676 0.000297 +71 94.441367 -0.073163 0.360048 0.000286 +72 94.477585 0.071846 0.348664 0.000277 +73 94.622427 0.065407 0.332969 0.000264 +74 94.737875 -0.064729 0.322823 0.000256 +75 94.783666 -0.064657 0.308561 0.000245 +76 94.924083 0.063113 0.293994 0.000233 +77 94.954320 0.057132 0.281952 0.000224 +78 95.222476 -0.056085 0.272450 0.000216 +79 95.354500 -0.056829 0.259709 0.000206 +80 95.467153 0.055883 0.247508 0.000196 +81 95.503809 -0.055534 0.234460 0.000186 +82 95.585469 -0.054831 0.221296 0.000176 +83 95.610527 -0.052867 0.296556 0.000235 +84 95.618611 -0.149166 0.209848 0.000167 +85 95.788141 -0.052189 0.197318 0.000157 +86 95.825336 0.049426 0.186567 0.000148 +87 95.851887 -0.047534 0.174199 0.000138 +88 95.912338 0.041348 0.163876 0.000130 +89 95.966393 -0.035754 0.156900 0.000125 +90 96.011196 0.035512 0.148885 0.000118 +91 96.025834 0.033733 0.139883 0.000111 +92 96.074141 0.032218 0.133733 0.000106 +93 96.116227 0.031238 0.126223 0.000100 +94 96.149018 0.029220 0.119140 0.000095 +95 96.157028 -0.028240 0.110580 0.000088 +96 96.165301 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860.991639 -0.000010 0.000293 0.000000 +11904 860.991639 0.000010 0.000293 0.000000 +11905 860.991639 0.000010 0.000292 0.000000 +11906 860.991639 -0.000010 0.000292 0.000000 +11907 860.991639 -0.000010 0.000292 0.000000 +11908 860.991639 -0.000010 0.000291 0.000000 +11909 860.991639 -0.000010 0.000291 0.000000 +11910 860.991639 -0.000010 0.000291 0.000000 +11911 860.991639 -0.000010 0.000290 0.000000 +11912 860.991639 -0.000010 0.000290 0.000000 +11913 860.991639 0.000010 0.000290 0.000000 +11914 860.991639 0.000010 0.000290 0.000000 + +Number of molecular orbitals : 100 +Number of pi orbitals : 12 +Number of occupied pi orbitals : 1 +Number of virtual pi orbitals : 11 +Number of sigma orbitals : 88 +Number of occupied sigma orbitals : 12 +Number of virtual sigma orbitals : 71 + +All MOs before the localization Average : 13.7419572392; Median : 12.7367895495; Variance : 39.8929786651; Standard deviation : 6.31608887407 +All MOs after the localization Average : 4.80389596716; Median : 3.16966674411; Variance : 14.1829789466; Standard deviation : 3.7660295998 + +Distribution of the spatial extent, before localization / sorting before localization / after localization / sorting after localization = + + + + -- 1 -- -- 2 -- -- 3 -- -- 4 -- + 1 0.176852 0.176852 0.0976755 0.0976446 + 2 2.95585 2.95585 0.0976497 0.0976456 + 3 3.73103 3.73103 0.0976497 0.0976497 + 4 5.26892 5.02962 0.0976456 0.0976497 + 5 5.36663 5.03795 0.0976446 0.0976755 + 6 7.50405 5.26892 2.27968 1.45877 + 7 10.7554 5.36663 2.27967 1.46658 + 8 10.8415 6.59551 2.63389 1.473 + 9 14.221 7.44587 2.27782 1.48212 + 10 13.5301 7.46733 2.27782 1.57224 + 11 10.9666 7.47353 4.76389 1.57389 + 12 5.03795 7.50405 2.63389 1.57397 + 13 10.1285 8.051 2.11105 1.57485 + 14 9.01038 8.12502 2.45239 1.58683 + 15 9.02446 8.41505 2.11107 1.58721 + 16 7.47353 9.01038 2.4524 1.58722 + 17 8.41505 9.02446 4.77068 1.59012 + 18 9.38418 9.12729 9.38418 1.63155 + 19 9.5873 9.32908 7.76792 1.63362 + 20 8.12502 9.38418 10.7712 1.64826 + 21 7.44587 9.50759 4.7923 1.6508 + 22 6.59551 9.5873 8.58386 1.73503 + 23 7.46733 9.65621 12.1809 1.7351 + 24 8.051 9.95573 7.28394 1.80378 + 25 11.7928 10.1285 5.3302 1.89528 + 26 5.02962 10.3213 12.715 1.91168 + 27 9.32908 10.3872 19.5357 2.11105 + 28 14.0388 10.7266 3.31606 2.11107 + 29 12.7518 10.7554 6.15622 2.15436 + 30 13.6879 10.8142 6.65628 2.27782 + 31 12.7144 10.8415 6.57074 2.27782 + 32 10.3872 10.9666 2.15436 2.27967 + 33 9.50759 11.0981 2.92539 2.27968 + 34 11.3943 11.1342 6.99119 2.45239 + 35 12.3958 11.1649 5.3635 2.4524 + 36 11.8038 11.2672 1.57389 2.63389 + 37 11.8945 11.3943 3.00887 2.63389 + 38 10.3213 11.6021 2.95831 2.88945 + 39 12.9983 11.734 1.57397 2.9022 + 40 9.12729 11.7928 1.57224 2.92539 + 41 12.8165 11.8038 3.24115 2.95831 + 42 9.65621 11.8945 1.59012 2.95845 + 43 13.3423 11.9589 3.07222 2.97344 + 44 11.0981 12.0207 6.89083 2.98048 + 45 11.1649 12.0514 3.10255 3.00887 + 46 13.3345 12.1671 1.80378 3.02056 + 47 11.1342 12.3958 3.28342 3.04533 + 48 12.7218 12.5834 2.98048 3.07222 + 49 12.1671 12.7144 1.89528 3.10255 + 50 12.5834 12.7218 7.01719 3.16966 + 51 16.7745 12.7518 1.58721 3.16967 + 52 14.2418 12.7659 3.04533 3.24115 + 53 10.7266 12.8165 3.02056 3.28342 + 54 14.4597 12.8922 6.64809 3.31418 + 55 11.734 12.9656 4.79409 3.31606 + 56 12.9656 12.9983 2.9022 4.43766 + 57 16.2745 13.3345 3.31418 4.76389 + 58 13.7327 13.3423 1.6508 4.77068 + 59 16.7716 13.5301 1.48212 4.7923 + 60 12.0207 13.6879 8.14728 4.79409 + 61 15.3126 13.7327 1.73503 5.3302 + 62 13.7862 13.7862 1.45877 5.3635 + 63 9.95573 14.0388 6.47701 6.02408 + 64 10.8142 14.221 8.52967 6.05847 + 65 11.9589 14.2418 1.63362 6.15622 + 66 11.2672 14.3815 3.16967 6.47701 + 67 12.7659 14.4597 6.4948 6.47766 + 68 12.8922 14.6733 6.05847 6.4948 + 69 17.2281 15.0149 2.88945 6.57074 + 70 15.5428 15.3126 7.99712 6.57091 + 71 15.0149 15.375 19.6792 6.60547 + 72 16.5831 15.5428 6.47766 6.64809 + 73 14.6733 15.6873 1.58722 6.65628 + 74 18.3822 16.1181 4.43766 6.70527 + 75 17.2477 16.2745 1.46658 6.76446 + 76 16.3614 16.3614 8.48483 6.89083 + 77 16.5673 16.5673 6.02408 6.99119 + 78 12.0514 16.5831 2.95845 7.01719 + 79 16.7419 16.7419 1.7351 7.28394 + 80 16.828 16.7716 1.91168 7.76792 + 81 17.3352 16.7745 8.02971 7.99712 + 82 17.5278 16.828 8.01109 8.00557 + 83 16.1181 17.2281 1.57485 8.01109 + 84 11.6021 17.2477 1.64826 8.02971 + 85 18.3753 17.3352 12.0703 8.05202 + 86 14.3815 17.5278 3.16966 8.14728 + 87 15.375 18.3753 1.473 8.18265 + 88 20.9238 18.3822 2.97344 8.18267 + 89 20.2496 20.2496 6.57091 8.48483 + 90 26.5494 20.9238 12.0679 8.52967 + 91 28.4455 22.121 6.76446 8.58386 + 92 37.544 23.8837 8.00557 9.38418 + 93 25.8835 25.8835 8.05202 10.7712 + 94 23.8837 26.5494 1.63155 11.7103 + 95 15.6873 26.6539 8.18267 12.0679 + 96 33.1796 28.4455 11.7103 12.0703 + 97 29.5394 29.5394 6.70527 12.1809 + 98 22.121 30.8855 8.18265 12.715 + 99 30.8855 33.1796 1.58683 19.5357 + 100 26.6539 37.544 6.60547 19.6792 + + +Occupied orbitals : Number of molecular orbitals : 13 +Occupied orbitals before localization Average : 9.71482401491; Median : 9.38418178704; Variance : 6.12566684668; Standard deviation : 2.47500845386 +Occupied orbitals after localization Average : 3.26372485215; Median : 2.45238666648; Variance : 4.21910527481; Standard deviation : 2.05404607417 + + +Core orbitals : Number of molecular orbitals : 5 +Core orbitalses before localization : Average : 11.3704065664; Median : 10.8414878225; Variance : 7.09923853653; Standard deviation : 2.66443962899 +Core orbitals after localization : Average : 2.34977588445; Median : 2.27967443857; Variance : 0.0252256156506; Standard deviation : 0.158825739887 + + +Valence orbitals : Number of molecular orbitals : 8 +Valence orbitals before localization : Average : 8.68008492022; Median : 9.0174179651; Variance : 3.26297144818; Standard deviation : 1.80636968757 +Valence rbitals after localization : Average : 3.83494295696; Median : 2.5431442824; Variance : 6.24878946733; Standard deviation : 2.49975788174 + + +Virtual orbitals : Number of molecular orbitals : 87 +Virtual orbitals before localization : Average : 14.3437127784; Median : 12.9655604454; Variance : 42.2507199208; Standard deviation : 6.50005537828 +Virtual orbitals after localization : Average : 5.0340364786; Median : 3.31417989914; Variance : 15.3260473907; Standard deviation : 3.91484960001 + ++ qp set_file cyclopentadiene.localized ++ case $1 in ++ [[ -d cyclopentadiene.localized ]] ++ ezfio set_file cyclopentadiene.localized ++ case $1 in ++ shift ++ _ezfio_set_file cyclopentadiene.localized ++ _require_first_argument cyclopentadiene.localized ++ [[ -z cyclopentadiene.localized ]] ++ return 0 ++ [[ ! -d cyclopentadiene.localized ]] ++ export EZFIO_FILE=cyclopentadiene.localized ++ EZFIO_FILE=cyclopentadiene.localized ++ _ezfio_info 'Set file cyclopentadiene.localized' ++ : ++ return 0 ++ qp set determinants n_states 1 ++ case $1 in ++ ezfio set determinants n_states 1 ++ case $1 in ++ shift ++ _ezfio_set determinants n_states 1 ++ _require_ezfio_file ++ [[ -z cyclopentadiene.localized ]] ++ [[ ! -d cyclopentadiene.localized ]] ++ _require_first_argument determinants n_states 1 ++ [[ -z determinants ]] ++ return 0 ++ _require_second_argument determinants n_states 1 ++ [[ -z n_states ]] ++ [[ -z 1 ]] ++ _ezfio_py set determinants n_states ++ echo 1 ++ python2 /tmpdir/veril/qp2/external/ezfio/Python/ezfio.py set determinants n_states ++ return 0 ++ qp set determinants read_wf False ++ case $1 in ++ ezfio set determinants read_wf False ++ case $1 in ++ shift ++ _ezfio_set determinants read_wf False ++ _require_ezfio_file ++ [[ -z cyclopentadiene.localized ]] ++ [[ ! -d cyclopentadiene.localized ]] ++ _require_first_argument determinants read_wf False ++ [[ -z determinants ]] ++ return 0 ++ _require_second_argument determinants read_wf False ++ [[ -z read_wf ]] ++ [[ -z False ]] ++ echo False ++ _ezfio_py set determinants read_wf ++ python2 /tmpdir/veril/qp2/external/ezfio/Python/ezfio.py set determinants read_wf ++ return 0 ++ qp set determinants s2_eig False ++ case $1 in ++ ezfio set determinants s2_eig False ++ case $1 in ++ shift ++ _ezfio_set determinants s2_eig False ++ _require_ezfio_file ++ [[ -z cyclopentadiene.localized ]] ++ [[ ! -d cyclopentadiene.localized ]] ++ _require_first_argument determinants s2_eig False ++ [[ -z determinants ]] ++ return 0 ++ _require_second_argument determinants s2_eig False ++ [[ -z s2_eig ]] ++ [[ -z False ]] ++ _ezfio_py set determinants s2_eig ++ echo False ++ python2 /tmpdir/veril/qp2/external/ezfio/Python/ezfio.py set determinants s2_eig ++ return 0 ++ qp set determinants n_det_max 1e8 ++ case $1 in ++ ezfio set determinants n_det_max 1e8 ++ case $1 in ++ shift ++ _ezfio_set determinants n_det_max 1e8 ++ _require_ezfio_file ++ [[ -z cyclopentadiene.localized ]] ++ [[ ! -d cyclopentadiene.localized ]] ++ _require_first_argument determinants n_det_max 1e8 ++ [[ -z determinants ]] ++ return 0 ++ _require_second_argument determinants n_det_max 1e8 ++ [[ -z n_det_max ]] ++ [[ -z 1e8 ]] ++ echo 1e8 ++ _ezfio_py set determinants n_det_max ++ python2 /tmpdir/veril/qp2/external/ezfio/Python/ezfio.py set determinants n_det_max ++ return 0 ++ qp run fci ++ case $1 in ++ which qp_run ++ [[ 0 -eq 0 ]] ++ COMMAND='qp_$@' ++ eval 'qp_$@' cyclopentadiene.localized +++ qp_run fci cyclopentadiene.localized + 0.02 % in 0 seconds + 50.00 % in 9 seconds + 16.67 % in 7 seconds + 9.09 % in 7 seconds + 4.76 % in 6 seconds + 2.44 % in 7 seconds + 1.23 % in 7 seconds + 0.62 % in 7 seconds + 0.31 % in 6 seconds + 0.16 % in 7 seconds + 0.08 % in 6 seconds + 0.04 % in 7 seconds + 0.02 % in 9 seconds +21.69 % in 19 seconds + 0.01 % in 7 seconds + 0.00 % in 7 seconds + 4.84 % in 17 seconds + 0.00 % in 7 seconds + 2.37 % in 17 seconds + 5.23 % in 27 seconds + 7.91 % in 37 seconds +10.74 % in 47 seconds + 0.00 % in 6 seconds + 1.00 % in 16 seconds + 2.39 % in 26 seconds + 3.72 % in 36 seconds + 5.01 % in 46 seconds + 6.33 % in 56 seconds + 7.66 % in 66 seconds + 8.93 % in 76 seconds +10.16 % in 86 seconds +11.21 % in 96 seconds + 16.67 % in 6 seconds + 16.67 % in 7 seconds + 16.67 % in 6 seconds + 16.67 % in 7 seconds + 16.67 % in 7 seconds + 16.67 % in 7 seconds + 16.67 % in 7 seconds + 16.67 % in 10 seconds + 16.67 % in 7 seconds + 16.67 % in 7 seconds + 16.67 % in 7 seconds + 16.67 % in 7 seconds + 0.00 % in 7 seconds + 0.42 % in 17 seconds + 1.06 % in 27 seconds + 1.79 % in 37 seconds + 2.48 % in 47 seconds + 3.06 % in 57 seconds + 3.64 % in 67 seconds + 4.30 % in 77 seconds + 4.84 % in 87 seconds + 5.49 % in 97 seconds + 6.07 % in 107 seconds + 6.69 % in 117 seconds + 7.20 % in 127 seconds + 7.74 % in 137 seconds + 8.31 % in 147 seconds + 8.81 % in 157 seconds + 9.32 % in 167 seconds + 10.00 % in 7 seconds + 10.00 % in 8 seconds + 10.00 % in 7 seconds + 10.00 % in 7 seconds + 10.00 % in 7 seconds + 10.00 % in 7 seconds + 10.00 % in 7 seconds + 10.00 % in 7 seconds + 10.00 % in 7 seconds + 10.00 % in 7 seconds + 10.00 % in 6 seconds + 10.00 % in 10 seconds + 0.00 % in 9 seconds + 0.13 % in 19 seconds + 0.51 % in 29 seconds + 0.88 % in 39 seconds + 1.23 % in 49 seconds + 1.60 % in 59 seconds + 1.95 % in 69 seconds + 2.32 % in 79 seconds + 2.60 % in 89 seconds + 2.82 % in 99 seconds + 3.10 % in 109 seconds + 3.38 % in 119 seconds + 3.69 % in 129 seconds + 3.90 % in 139 seconds + 4.22 % in 149 seconds + 4.49 % in 159 seconds + 4.77 % in 169 seconds + 5.00 % in 179 seconds + 5.25 % in 189 seconds + 5.54 % in 199 seconds + 5.76 % in 209 seconds + 6.01 % in 219 seconds + 6.20 % in 229 seconds + 6.46 % in 240 seconds + 6.73 % in 250 seconds + 6.95 % in 262 seconds + 7.16 % in 272 seconds + 7.33 % in 282 seconds + 7.56 % in 292 seconds + 7.74 % in 302 seconds + 7.95 % in 312 seconds + 8.13 % in 322 seconds + 8.34 % in 332 seconds + 8.52 % in 343 seconds + 8.76 % in 354 seconds + 8.98 % in 364 seconds + 9.14 % in 374 seconds + 9.28 % in 385 seconds + 9.32 % in 395 seconds + 5.56 % in 7 seconds +27.78 % in 17 seconds +77.78 % in 27 seconds + 5.56 % in 8 seconds +33.33 % in 19 seconds + 5.56 % in 7 seconds +27.78 % in 17 seconds +83.33 % in 27 seconds + 5.56 % in 8 seconds +33.33 % in 19 seconds + 5.56 % in 7 seconds +33.33 % in 18 seconds + 5.56 % in 10 seconds +33.33 % in 21 seconds + 5.56 % in 8 seconds +27.78 % in 18 seconds +83.33 % in 28 seconds + 5.56 % in 8 seconds +27.78 % in 18 seconds +83.33 % in 28 seconds + 5.56 % in 8 seconds +27.78 % in 18 seconds +83.33 % in 28 seconds + 5.56 % in 8 seconds +27.78 % in 18 seconds +83.33 % in 28 seconds + 5.56 % in 8 seconds +33.33 % in 18 seconds +88.89 % in 28 seconds + 5.56 % in 8 seconds +27.78 % in 18 seconds +83.33 % in 28 seconds + 0.00 % in 10 seconds + 0.03 % in 20 seconds + 0.14 % in 31 seconds + 0.30 % in 41 seconds + 0.58 % in 58 seconds + 0.80 % in 68 seconds + 1.03 % in 79 seconds + 1.17 % in 89 seconds + 1.39 % in 99 seconds + 1.52 % in 109 seconds + 1.74 % in 119 seconds + 1.89 % in 129 seconds + 2.05 % in 139 seconds + 2.23 % in 149 seconds + 2.37 % in 160 seconds + 2.50 % in 170 seconds + 2.62 % in 180 seconds + 2.75 % in 190 seconds + 2.89 % in 201 seconds + 3.02 % in 211 seconds + 3.16 % in 221 seconds + 3.31 % in 231 seconds + 3.45 % in 241 seconds + 3.56 % in 251 seconds + 3.67 % in 263 seconds + 3.83 % in 273 seconds + 3.97 % in 283 seconds + 4.09 % in 293 seconds + 4.20 % in 304 seconds + 4.36 % in 314 seconds + 4.47 % in 324 seconds + 4.63 % in 334 seconds + 4.70 % in 345 seconds + 4.77 % in 355 seconds + 4.89 % in 365 seconds + 4.99 % in 375 seconds + 5.13 % in 385 seconds + 5.26 % in 395 seconds + 5.35 % in 405 seconds + 5.48 % in 416 seconds + 5.56 % in 426 seconds + 5.66 % in 436 seconds + 5.77 % in 446 seconds + 5.88 % in 456 seconds + 5.98 % in 466 seconds + 6.08 % in 478 seconds + 6.16 % in 488 seconds + 6.28 % in 498 seconds + 6.38 % in 509 seconds + 6.46 % in 520 seconds + 6.54 % in 530 seconds + 6.65 % in 540 seconds + 6.70 % in 550 seconds + 6.80 % in 560 seconds + 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% in 347 seconds +84.21 % in 358 seconds +87.97 % in 368 seconds +93.23 % in 378 seconds +96.99 % in 388 seconds + 0.75 % in 11 seconds + 2.26 % in 21 seconds + 4.51 % in 33 seconds + 6.77 % in 45 seconds + 8.27 % in 65 seconds + 9.02 % in 79 seconds + 9.77 % in 93 seconds +10.53 % in 106 seconds +11.28 % in 120 seconds +12.03 % in 131 seconds +14.29 % in 141 seconds +16.54 % in 151 seconds +19.55 % in 162 seconds +22.56 % in 174 seconds +25.56 % in 185 seconds +28.57 % in 197 seconds +31.58 % in 208 seconds +34.59 % in 218 seconds +37.59 % in 229 seconds +40.60 % in 240 seconds +44.36 % in 252 seconds +48.12 % in 262 seconds +51.13 % in 272 seconds +54.89 % in 283 seconds +59.40 % in 293 seconds +63.91 % in 308 seconds +68.42 % in 318 seconds +73.68 % in 330 seconds +78.20 % in 341 seconds +81.95 % in 351 seconds +85.71 % in 361 seconds +90.98 % in 372 seconds +95.49 % in 384 seconds + 0.75 % in 10 seconds + 2.26 % in 21 seconds + 4.51 % in 34 seconds + 6.77 % in 47 seconds + 8.27 % in 66 seconds + 9.02 % in 81 seconds + 9.77 % in 94 seconds +10.53 % in 108 seconds +11.28 % in 121 seconds +12.03 % in 133 seconds +14.29 % in 143 seconds +17.29 % in 155 seconds +20.30 % in 166 seconds +23.31 % in 178 seconds +26.32 % in 189 seconds +29.32 % in 201 seconds +32.33 % in 214 seconds +35.34 % in 224 seconds +38.35 % in 236 seconds +41.35 % in 246 seconds +45.11 % in 257 seconds +48.87 % in 267 seconds +51.88 % in 277 seconds +56.39 % in 289 seconds +60.15 % in 299 seconds +63.91 % in 310 seconds +68.42 % in 320 seconds +73.68 % in 332 seconds +78.20 % in 343 seconds +81.95 % in 354 seconds +86.47 % in 364 seconds +90.98 % in 374 seconds +95.49 % in 385 seconds + 0.75 % in 11 seconds + 2.26 % in 21 seconds + 4.51 % in 34 seconds + 6.77 % in 46 seconds + 8.27 % in 66 seconds + 9.02 % in 80 seconds + 9.77 % in 94 seconds +10.53 % in 107 seconds +11.28 % in 120 seconds +12.03 % in 130 seconds +14.29 % in 140 seconds +16.54 % in 150 seconds +19.55 % in 161 seconds +22.56 % in 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349 seconds +85.71 % in 359 seconds +90.98 % in 370 seconds +95.49 % in 381 seconds + 0.75 % in 11 seconds + 2.26 % in 22 seconds + 4.51 % in 34 seconds + 6.77 % in 46 seconds + 8.27 % in 65 seconds + 9.02 % in 79 seconds + 9.77 % in 92 seconds +10.53 % in 105 seconds +11.28 % in 119 seconds +12.03 % in 130 seconds +14.29 % in 140 seconds +16.54 % in 150 seconds +19.55 % in 162 seconds +22.56 % in 173 seconds +25.56 % in 184 seconds +27.82 % in 194 seconds +30.08 % in 204 seconds +33.08 % in 216 seconds +36.84 % in 228 seconds +39.85 % in 238 seconds +42.86 % in 248 seconds +45.86 % in 258 seconds +49.62 % in 268 seconds +53.38 % in 278 seconds +57.14 % in 289 seconds +60.90 % in 300 seconds +64.66 % in 312 seconds +70.68 % in 323 seconds +74.44 % in 333 seconds +78.95 % in 345 seconds +83.46 % in 357 seconds +87.97 % in 368 seconds +92.48 % in 379 seconds +96.99 % in 389 seconds + 0.00 % in 26 seconds + 0.00 % in 38 seconds + 0.01 % in 49 seconds + 0.01 % in 59 seconds + 0.02 % in 69 seconds + 0.03 % in 79 seconds + 0.04 % in 90 seconds + 0.05 % in 100 seconds + 0.07 % in 110 seconds + 0.08 % in 120 seconds + 0.09 % in 130 seconds + 0.10 % in 140 seconds + 0.12 % in 153 seconds + 0.14 % in 163 seconds + 0.16 % in 173 seconds + 0.18 % in 183 seconds + 0.19 % in 193 seconds + 0.21 % in 203 seconds + 0.24 % in 213 seconds + 0.25 % in 223 seconds + 0.26 % in 233 seconds + 0.29 % in 243 seconds + 0.30 % in 253 seconds + 0.31 % in 263 seconds + 0.33 % in 273 seconds + 0.36 % in 283 seconds + 0.38 % in 293 seconds + 0.40 % in 303 seconds + 0.42 % in 313 seconds + 0.44 % in 324 seconds + 0.44 % in 334 seconds + 0.47 % in 344 seconds + 0.49 % in 354 seconds + 0.51 % in 365 seconds + 0.53 % in 375 seconds + 0.56 % in 386 seconds + 0.57 % in 397 seconds + 0.59 % in 407 seconds + 0.61 % in 417 seconds + 0.63 % in 429 seconds + 0.64 % in 440 seconds + 0.65 % in 450 seconds + 0.67 % in 461 seconds + 0.69 % in 471 seconds + 0.70 % in 482 seconds + 0.71 % in 492 seconds + 0.73 % in 502 seconds + 0.74 % in 515 seconds + 0.76 % in 525 seconds + 0.78 % in 535 seconds + 0.79 % in 545 seconds + 0.82 % in 555 seconds + 0.83 % in 565 seconds + 0.85 % in 576 seconds + 0.87 % in 587 seconds + 0.89 % in 599 seconds + 0.90 % in 610 seconds + 0.91 % in 620 seconds + 0.92 % in 631 seconds + 0.94 % in 641 seconds + 0.95 % in 652 seconds + 0.96 % in 662 seconds + 0.98 % in 672 seconds + 0.99 % in 682 seconds + 1.01 % in 692 seconds + 1.03 % in 702 seconds + 1.05 % in 712 seconds + 1.06 % in 722 seconds + 1.08 % in 732 seconds + 1.10 % in 743 seconds + 1.12 % in 753 seconds + 1.13 % in 763 seconds + 1.15 % in 773 seconds + 1.16 % in 783 seconds + 1.17 % in 795 seconds + 1.19 % in 805 seconds + 1.20 % in 816 seconds + 1.21 % in 827 seconds + 1.22 % in 837 seconds + 1.25 % in 847 seconds + 1.26 % in 857 seconds + 1.27 % in 867 seconds + 1.29 % in 877 seconds + 1.31 % in 887 seconds + 1.33 % in 897 seconds + 1.35 % in 907 seconds + 1.37 % in 920 seconds + 1.39 % in 930 seconds + 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in 1662 seconds +14.83 % in 1672 seconds +15.21 % in 1686 seconds +15.40 % in 1699 seconds +15.59 % in 1713 seconds +16.35 % in 1730 seconds +16.54 % in 1751 seconds +16.92 % in 1769 seconds +17.30 % in 1782 seconds +17.49 % in 1793 seconds +17.87 % in 1811 seconds +18.06 % in 1825 seconds +18.25 % in 1840 seconds +19.20 % in 1857 seconds +19.39 % in 1868 seconds +19.77 % in 1886 seconds +20.15 % in 1904 seconds +20.34 % in 1919 seconds +20.72 % in 1930 seconds +21.48 % in 1957 seconds diff --git a/pyrazine/cc-pvdz/pyrazine.nofci.out b/pyrazine/cc-pvdz/pyrazine.nofci.out index 3b47409..d4cfe35 100644 --- a/pyrazine/cc-pvdz/pyrazine.nofci.out +++ b/pyrazine/cc-pvdz/pyrazine.nofci.out @@ -4846,3 +4846,57 @@ Iter Energy S^2 Residual 4 -263.4530066296 0.012424 0.111E-05 5 -263.4530106650 0.012417 0.401E-06 6 -263.4530115246 0.012411 0.776E-07 + 7 -263.4530117801 0.012409 0.163E-07 + 8 -263.4530118298 0.012411 0.312E-08 + 9 -263.4530118386 0.012411 0.692E-09 + 10 -263.4530118405 0.012412 0.123E-09 + 11 -263.4530118409 0.012412 0.256E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 130.470798 GB ] [ VIRT MEM : 155.200859 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 656278.494315 s ] [ CPU TIME: ************** s ] <<<<< .. + + +.. >>>>> [ RES MEM : 44.846230 GB ] [ VIRT MEM : 58.325840 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 656287.483618 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Energy of state 1 -263.4530118408892 +* S^2 of state 1 0.1241196770357880E-01 +* Saved determinants 83885877 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 42.554932 GB ] [ VIRT MEM : 47.453159 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 657365.115093 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 83833851 + +.. >>>>> [ RES MEM : 42.554932 GB ] [ VIRT MEM : 47.453159 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 657365.300147 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 83833851 +* Number of comb teeth 100 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -263.4530118408892 + +.. >>>>> [ RES MEM : 56.927486 GB ] [ VIRT MEM : 61.824261 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 657435.041279 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 83833851 + +.. >>>>> [ RES MEM : 56.927486 GB ] [ VIRT MEM : 61.824261 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 657435.219841 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 83833851 +* Number of comb teeth 100 +* pt2_n_tasks_max 870 +* Number of tasks 84919834 +* Number of fragmented tasks 17670 +* Number of threads for PT2 72 +* Memory (Gb) 41.15297536838800 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= diff --git a/pyrazine/cc-pvdz/slurm-493750.out b/pyrazine/cc-pvdz/slurm-493750.out index f35a007..8d33421 100644 --- a/pyrazine/cc-pvdz/slurm-493750.out +++ b/pyrazine/cc-pvdz/slurm-493750.out @@ -28238,3 +28238,5950 @@ 83.71 % in 33722 seconds 83.75 % in 33750 seconds 83.80 % in 33774 seconds +83.85 % in 33808 seconds +83.90 % in 33843 seconds +83.94 % in 33885 seconds +83.99 % in 33916 seconds +84.09 % in 33926 seconds +84.23 % in 33940 seconds +84.37 % in 33953 seconds +84.47 % in 33963 seconds +84.56 % in 33973 seconds +84.66 % in 33983 seconds +84.75 % in 33993 seconds +84.85 % in 34004 seconds +84.95 % in 34016 seconds +85.04 % in 34026 seconds +85.14 % in 34037 seconds +85.23 % in 34049 seconds +85.33 % in 34061 seconds +85.42 % in 34072 seconds +85.52 % in 34085 seconds +85.61 % in 34112 seconds +85.66 % in 34142 seconds +85.71 % in 34171 seconds +85.76 % in 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0.10 % in 6770 seconds + 0.10 % in 6780 seconds + 0.10 % in 6791 seconds + 0.10 % in 6801 seconds + 0.10 % in 6811 seconds + 0.10 % in 6821 seconds + 0.10 % in 6832 seconds + 0.10 % in 6842 seconds + 0.10 % in 6896 seconds + 0.10 % in 6906 seconds + 0.10 % in 6919 seconds + 0.11 % in 6929 seconds + 0.11 % in 6939 seconds + 0.11 % in 6949 seconds diff --git a/pyridine/cc-pvdz/pyridine.nofci.out b/pyridine/cc-pvdz/pyridine.nofci.out index b73c748..91be648 100644 --- a/pyridine/cc-pvdz/pyridine.nofci.out +++ b/pyridine/cc-pvdz/pyridine.nofci.out @@ -4886,3 +4886,221 @@ Iter Energy S^2 Residual 6 -247.5640427793 0.172E-02 0.7258532786 0.0227647541 13676.9342 7 -247.5646411707 0.157E-02 0.7291267937 0.0228854973 15435.9397 8 -247.5648350440 0.133E-02 0.7309472565 0.0229172084 17095.2202 + 9 -247.5646538333 0.118E-02 0.7290266056 0.0229063624 18907.9131 + 10 -247.5647964037 0.106E-02 0.7300851290 0.0229240926 19263.1386 + 11 -247.5647893421 0.944E-03 0.7295897290 0.0229319117 20281.7091 + 12 -247.5645675209 0.889E-03 0.7281287918 0.0228961865 21793.6757 + 13 -247.5647041445 0.828E-03 0.7293929593 0.0229082463 22966.3371 + 14 -247.5644941546 0.795E-03 0.7272940651 0.0228970806 24615.9994 + 15 -247.5645705462 0.743E-03 0.7284563335 0.0228889099 26086.3714 + 16 -247.5645597404 0.694E-03 0.7281340500 0.0228925667 26400.1502 + 17 -247.5647190573 0.671E-03 0.7285588327 0.0229327084 26991.6780 + 18 -247.5645135524 0.681E-03 0.7281473222 0.0228736618 28440.4982 + 19 -247.5644016694 0.654E-03 0.7268047968 0.0228751603 30140.3471 + 20 -247.5644244196 0.620E-03 0.7272783692 0.0228757405 31880.9091 + 21 -247.5642143780 0.627E-03 0.7260210291 0.0228436409 32127.2307 + 22 -247.5641376890 0.602E-03 0.7259472887 0.0228194770 33103.1025 + 23 -247.5639293624 0.613E-03 0.7246425980 0.0227864019 33684.9908 + 24 -247.5639688637 0.579E-03 0.7250138663 0.0227859565 34844.4591 + 25 -247.5637079556 0.614E-03 0.7229617994 0.0227574295 35505.9979 + 26 -247.5636719686 0.591E-03 0.7227603558 0.0227487501 35922.8741 + 27 -247.5636926640 0.569E-03 0.7229269419 0.0227514175 37458.6308 + 28 -247.5638246068 0.564E-03 0.7236892831 0.0227741599 39046.3582 + 29 -247.5638793826 0.547E-03 0.7240521535 0.0227838899 40442.8217 + 30 -247.5638761771 0.528E-03 0.7239958239 0.0227848037 41899.5103 + 31 -247.5640202593 0.531E-03 0.7253574170 0.0227973687 42573.6470 + 32 -247.5638713353 0.521E-03 0.7245631940 0.0227655876 44099.1428 + 33 -247.5638183022 0.508E-03 0.7237252791 0.0227695593 44995.9811 + 34 -247.5637821234 0.494E-03 0.7235588671 0.0227590909 46475.9098 + 35 -247.5637778266 0.480E-03 0.7234134634 0.0227608186 47114.3492 + 36 -247.5637742511 0.466E-03 0.7234007854 0.0227591425 47905.4334 + 37 -247.5636179243 0.463E-03 0.7224099331 0.0227341177 48566.6212 + 38 -247.5636330347 0.451E-03 0.7224758391 0.0227375841 48867.1402 + 39 -247.5636420276 0.439E-03 0.7224967984 0.0227402674 49350.0392 + 40 -247.5637161693 0.434E-03 0.7230862071 0.0227479420 50015.7556 + 41 -247.5638812785 0.455E-03 0.7240539458 0.0227758388 51450.8701 + 42 -247.5638612491 0.444E-03 0.7242085067 0.0227639266 52853.9431 + 43 -247.5638348947 0.435E-03 0.7242870503 0.0227523633 54169.1671 + 44 -247.5638730427 0.422E-03 0.7244040145 0.0227641858 54471.7512 + 45 -247.5638786273 0.413E-03 0.7245013663 0.0227633317 55307.5202 + 46 -247.5639326860 0.407E-03 0.7250509400 0.0227661423 55536.9053 + 47 -247.5640885055 0.407E-03 0.7258560342 0.0228001892 57148.6411 + 48 -247.5641969756 0.413E-03 0.7262163151 0.0228263347 57554.3563 + 49 -247.5641385637 0.408E-03 0.7259666422 0.0228109461 57976.4437 + 50 -247.5641626927 0.401E-03 0.7259984585 0.0228179526 59131.6642 + 51 -247.5641234209 0.395E-03 0.7255567506 0.0228165223 59832.3722 + 52 -247.5640943981 0.388E-03 0.7254442597 0.0228108157 60358.6128 + 53 -247.5639404698 0.406E-03 0.7245664577 0.0227830305 60717.3093 + 54 -247.5639334640 0.398E-03 0.7242812385 0.0227886017 61360.1425 + 55 -247.5638144216 0.409E-03 0.7234695284 0.0227718222 62049.6892 + 56 -247.5638419599 0.402E-03 0.7238034735 0.0227717052 62212.5127 + 57 -247.5639968898 0.425E-03 0.7248142817 0.0227957810 62415.3704 + 58 -247.5640369501 0.419E-03 0.7249915596 0.0228040963 63197.9472 + 59 -247.5640652145 0.405E-03 0.7252902517 0.0228036164 63414.6263 + 60 -247.5640457567 0.399E-03 0.7251536905 0.0227997356 63702.9947 + 61 -247.5640502562 0.392E-03 0.7251848421 0.0228010246 64077.5162 + 62 -247.5640874150 0.387E-03 0.7252709476 0.0228117064 64529.0828 + 63 -247.5641256345 0.383E-03 0.7254416044 0.0228181995 65607.7937 + 64 -247.5641350702 0.377E-03 0.7256205125 0.0228162481 65759.4304 + 65 -247.5642483902 0.388E-03 0.7264346928 0.0228314538 65887.3841 + 66 -247.5642895735 0.385E-03 0.7267392887 0.0228364357 65924.2647 + 67 -247.5642421308 0.382E-03 0.7262859005 0.0228330466 66363.2932 + 68 -247.5642011354 0.378E-03 0.7260568158 0.0228256387 67083.6035 + 69 -247.5641060221 0.382E-03 0.7253903125 0.0228114655 68009.2101 + 70 -247.5641422097 0.378E-03 0.7256512441 0.0228170438 68084.0275 + 71 -247.5641611623 0.373E-03 0.7256981166 0.0228222137 69206.0651 + 72 -247.5641718737 0.368E-03 0.7257142278 0.0228247312 69500.4914 + 73 -247.5641801208 0.363E-03 0.7257055787 0.0228273657 69765.1221 + 74 -247.5641844540 0.358E-03 0.7258271537 0.0228259369 70871.4060 + 75 -247.5641553358 0.354E-03 0.7255364294 0.0228239857 71173.5079 + 76 -247.5641344918 0.350E-03 0.7254784263 0.0228184062 71513.0180 + 77 -247.5641777435 0.348E-03 0.7257836098 0.0228243269 72590.2905 + 78 -247.5641228048 0.348E-03 0.7254351394 0.0228160158 73489.6129 + 79 -247.5641208357 0.338E-03 0.7254889854 0.0228147437 73845.8604 + 80 -247.5640748956 0.336E-03 0.7251749229 0.0228078830 74667.5593 + 81 -247.5640346574 0.335E-03 0.7249403804 0.0228013520 74871.1712 + 82 -247.5640409323 0.331E-03 0.7250892095 0.0227991158 75456.4972 + 83 -247.5640628110 0.327E-03 0.7251678947 0.0228041932 75606.6733 + 84 -247.5640686616 0.323E-03 0.7251676906 0.0228058429 76352.2316 + 85 -247.5640573511 0.320E-03 0.7251531783 0.0228021220 76709.2681 + 86 -247.5641276002 0.324E-03 0.7254162446 0.0228189916 77529.7161 + 87 -247.5641209767 0.320E-03 0.7253168355 0.0228191660 78288.3581 + 88 -247.5640860456 0.318E-03 0.7251052011 0.0228140002 78593.0676 + 89 -247.5641885014 0.331E-03 0.7257106612 0.0228313846 78850.0152 + 90 -247.5641945694 0.328E-03 0.7258008837 0.0228303904 78960.3056 + 91 -247.5642154239 0.317E-03 0.7259080490 0.0228339014 80009.4379 + 92 -247.5641887344 0.314E-03 0.7256804613 0.0228316190 80404.2028 + 93 -247.5641928877 0.311E-03 0.7256187050 0.0228349786 80711.7964 + 94 -247.5641676208 0.309E-03 0.7255248634 0.0228295691 80998.1863 + 95 -247.5641461950 0.306E-03 0.7254424955 0.0228242115 81217.7022 + 96 -247.5641771868 0.304E-03 0.7255590691 0.0228324405 81673.9554 + 97 -247.5641812358 0.309E-03 0.7256515605 0.0228308383 82589.3761 + 98 -247.5641912133 0.306E-03 0.7257155031 0.0228320828 82778.3792 + 99 -247.5642088687 0.303E-03 0.7257545373 0.0228364832 82869.3362 + 100 -247.5642127056 0.300E-03 0.7257555921 0.0228380219 83209.1958 + 101 -247.5642053328 0.297E-03 0.7256414409 0.0228388457 83544.3293 + 102 -247.5642112171 0.295E-03 0.7257199549 0.0228383574 83648.8961 + 103 -247.5641694013 0.295E-03 0.7254243257 0.0228322372 84513.8334 + 104 -247.5641803997 0.292E-03 0.7255345833 0.0228327292 85466.7692 + 105 -247.5641839885 0.289E-03 0.7256493130 0.0228303250 86239.5835 + 106 -247.5641991225 0.287E-03 0.7256174849 0.0228358314 86439.1774 + 107 -247.5642138480 0.285E-03 0.7256592187 0.0228393039 86632.6662 + 108 -247.5642952701 0.279E-03 0.7262889021 0.0228484476 86905.7742 + 109 -247.5642548193 0.279E-03 0.7260789654 0.0228404797 87000.5144 + 110 -247.5643111195 0.282E-03 0.7263749904 0.0228517250 87407.0921 + 111 -247.5642893360 0.280E-03 0.7262479593 0.0228481017 88005.9492 + 112 -247.5642902517 0.278E-03 0.7262372246 0.0228484019 88280.8545 + 113 -247.5643143576 0.277E-03 0.7264521791 0.0228502592 88732.5855 + 114 -247.5643327643 0.275E-03 0.7265478081 0.0228537527 89489.8831 + 115 -247.5643709840 0.275E-03 0.7268890402 0.0228572381 89967.4834 + 116 -247.5643340544 0.275E-03 0.7266589617 0.0228514572 90269.7912 + 117 -247.5643289477 0.273E-03 0.7266153736 0.0228508463 90371.6693 + 118 -247.5643273946 0.270E-03 0.7265838584 0.0228515163 90587.2339 + 119 -247.5643546730 0.270E-03 0.7267068875 0.0228572091 90810.6512 + 120 -247.5643568858 0.267E-03 0.7266576565 0.0228591205 91652.5171 + 121 -247.5642786144 0.265E-03 0.7262213508 0.0228448851 92055.4575 + 122 -247.5642370846 0.266E-03 0.7259362120 0.0228386213 92259.0772 + 123 -247.5642860503 0.269E-03 0.7261968629 0.0228477853 93088.2375 + 124 -247.5642643372 0.267E-03 0.7261102110 0.0228430712 93969.6703 + 125 -247.5642731416 0.265E-03 0.7261450453 0.0228444080 94523.5211 + 126 -247.5642606396 0.263E-03 0.7260546847 0.0228429200 95298.6752 + 127 -247.5642350105 0.263E-03 0.7258948999 0.0228386780 95531.3790 + 128 -247.5642864805 0.266E-03 0.7261708294 0.0228483685 96214.4092 + 129 -247.5642625443 0.265E-03 0.7260249480 0.0228442842 96421.3222 + 130 -247.5642526035 0.263E-03 0.7258746641 0.0228448767 96544.4247 + 131 -247.5642621464 0.261E-03 0.7258842089 0.0228475741 97223.3186 + 132 -247.5642507781 0.259E-03 0.7258081260 0.0228463076 97550.5043 + 133 -247.5642485209 0.257E-03 0.7257835721 0.0228459576 97727.9685 + 134 -247.5641919486 0.255E-03 0.7254244210 0.0228371109 97988.0134 + 135 -247.5641810346 0.253E-03 0.7254066811 0.0228339258 98370.4358 + 136 -247.5642146924 0.254E-03 0.7255250763 0.0228415871 98668.2892 + 137 -247.5642187321 0.252E-03 0.7255894070 0.0228415390 99383.6615 + 138 -247.5642747910 0.256E-03 0.7259223408 0.0228512109 99906.3942 + 139 -247.5642517065 0.256E-03 0.7257427571 0.0228481441 ********** + 140 -247.5642314689 0.255E-03 0.7256059999 0.0228448357 ********** + 141 -247.5642337610 0.253E-03 0.7255920056 0.0228459395 ********** + 142 -247.5642170041 0.252E-03 0.7254445081 0.0228444058 ********** + 143 -247.5642161811 0.250E-03 0.7253965207 0.0228454983 ********** +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 56.828304 GB ] [ VIRT MEM : 62.282562 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 791110.977987 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 83845833 + +.. >>>>> [ RES MEM : 56.828304 GB ] [ VIRT MEM : 62.282562 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 791111.159504 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 83845833 +* Number of comb teeth 100 +* pt2_n_tasks_max 870 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8551009241236716 + +Summary at N_det = 83886080 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -247.43879694 +# PT2 -0.12541924 0.00024976 +# rPT2 -0.12261797 0.00024419 +# +# E+PT2 -247.56421618 0.00024976 +# E+rPT2 -247.56141491 0.00024419 +# ============ ============================= + + N_det = 83886080 + N_states = 1 + + * State 1 + < S^2 > = 1.129787336129350E-002 + E = -247.438796937703 + Variance = 0.725396520712838 + PT norm = 0.151147273699117 + PT2 = -0.125419243416165 + rPT2 = -0.122617974678377 + E+PT2 = -247.564216181119 +/- 2.497644871393255E-004 + E+rPT2 = -247.561414912381 +/- 2.441859377032445E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977351895 + Ven = -988.851917231275 + Vee = 287.721148015909 + Vecp = 0.000000000000000E+000 + T = 247.169994925769 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1290 -247.59526778 + -0.1322 -247.59787638 + -0.1344 -247.59520782 + -0.1359 -247.59299967 + -0.1375 -247.59070412 + -0.1387 -247.59019964 + -0.1421 -247.58998370 + =========== =================== + +* Number of unique beta determinants 6526708 +* Number of unique alpha determinants 6626109 diff --git a/pyridine/cc-pvdz/slurm-490268.out b/pyridine/cc-pvdz/slurm-490268.out index 0d8b7f7..80cf283 100644 --- a/pyridine/cc-pvdz/slurm-490268.out +++ b/pyridine/cc-pvdz/slurm-490268.out @@ -41127,3 +41127,7951 @@ 0.24 % in 17878 seconds 0.24 % in 17888 seconds 0.24 % in 17898 seconds + 0.24 % in 17908 seconds + 0.24 % in 17919 seconds + 0.25 % in 17929 seconds + 0.25 % in 17939 seconds + 0.25 % in 17949 seconds + 0.25 % in 17959 seconds + 0.25 % in 17969 seconds + 0.25 % in 17979 seconds + 0.25 % in 17989 seconds + 0.25 % in 17999 seconds + 0.25 % in 18009 seconds + 0.25 % in 18019 seconds + 0.25 % in 18029 seconds + 0.25 % in 18040 seconds + 0.25 % in 18050 seconds + 0.25 % in 18060 seconds + 0.25 % in 18070 seconds + 0.25 % in 18080 seconds + 0.25 % in 18090 seconds + 0.25 % in 18100 seconds + 0.25 % in 18110 seconds + 0.25 % in 18120 seconds + 0.25 % in 18130 seconds + 0.25 % in 18140 seconds + 0.25 % in 18150 seconds + 0.25 % in 18160 seconds + 0.25 % in 18170 seconds + 0.25 % in 18180 seconds + 0.25 % in 18190 seconds + 0.25 % in 18200 seconds + 0.25 % in 18210 seconds + 0.25 % in 18220 seconds + 0.25 % in 18230 seconds + 0.25 % in 18240 seconds + 0.25 % in 18250 seconds + 0.25 % in 18260 seconds + 0.25 % in 18270 seconds + 0.25 % in 18281 seconds + 0.25 % in 18291 seconds + 0.25 % in 18301 seconds + 0.25 % in 18311 seconds + 0.25 % in 18321 seconds + 0.25 % in 18331 seconds + 0.25 % in 18341 seconds + 0.25 % in 18351 seconds + 0.25 % in 18361 seconds + 0.25 % in 18371 seconds + 0.25 % in 18381 seconds + 0.25 % in 18391 seconds + 0.25 % in 18401 seconds + 0.25 % in 18413 seconds + 0.25 % in 18423 seconds + 0.25 % in 18433 seconds + 0.25 % in 18443 seconds + 0.25 % in 18453 seconds + 0.25 % in 18464 seconds + 0.25 % in 18474 seconds + 0.25 % in 18484 seconds + 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25116 seconds + 3.22 % in 25825 seconds + 3.24 % in 26536 seconds + 3.27 % in 27243 seconds + 3.29 % in 27956 seconds + 3.31 % in 28666 seconds + 3.34 % in 29374 seconds + 3.36 % in 30089 seconds + 3.38 % in 30796 seconds + 3.41 % in 31499 seconds + 3.43 % in 32208 seconds + 3.46 % in 32916 seconds + 3.48 % in 33627 seconds + 3.50 % in 34332 seconds + 3.53 % in 35040 seconds + 3.55 % in 35757 seconds + 3.57 % in 36467 seconds + 3.60 % in 37175 seconds + 3.62 % in 37892 seconds + 3.65 % in 38596 seconds + 3.67 % in 39301 seconds + 3.69 % in 40014 seconds + 3.72 % in 40727 seconds + 3.74 % in 41437 seconds + 3.77 % in 42141 seconds + 3.79 % in 42851 seconds + 3.81 % in 43552 seconds + 3.84 % in 44255 seconds + 3.86 % in 44964 seconds + 3.88 % in 45673 seconds + 3.91 % in 46378 seconds + 3.93 % in 47088 seconds +slurmstepd: error: *** JOB 490268 ON olympecomp344 CANCELLED AT 2020-11-18T02:36:32 DUE TO TIME LIMIT *** diff --git a/pyrimidine/cc-pvdz/pyrimidine.nofci.out b/pyrimidine/cc-pvdz/pyrimidine.nofci.out index 902b3e2..79c7d99 100644 --- a/pyrimidine/cc-pvdz/pyrimidine.nofci.out +++ b/pyrimidine/cc-pvdz/pyrimidine.nofci.out @@ -5027,3 +5027,162 @@ Iter Energy S^2 Residual 96 -263.5816268326 0.333E-03 0.7584752240 0.0226251354 77934.8580 97 -263.5815613154 0.336E-03 0.7579808430 0.0226171326 78563.2749 98 -263.5815229451 0.335E-03 0.7576259854 0.0226131602 78758.4232 + 99 -263.5815217919 0.332E-03 0.7577003450 0.0226104220 78919.9684 + 100 -263.5815629374 0.331E-03 0.7580003665 0.0226159864 79151.1359 + 101 -263.5816150686 0.332E-03 0.7582731339 0.0226256910 79429.0406 + 102 -263.5816732032 0.334E-03 0.7586439011 0.0226351269 79605.6841 + 103 -263.5816056226 0.337E-03 0.7581471167 0.0226258646 80312.8920 + 104 -263.5815923161 0.334E-03 0.7580277591 0.0226247081 81215.7458 + 105 -263.5816114583 0.332E-03 0.7581314556 0.0226280082 81782.1565 + 106 -263.5815998559 0.329E-03 0.7581202503 0.0226242513 82099.1200 + 107 -263.5815878925 0.326E-03 0.7580458783 0.0226220147 82107.3833 + 108 -263.5816053462 0.323E-03 0.7582311722 0.0226222859 82374.3979 + 109 -263.5816290946 0.321E-03 0.7583614119 0.0226268403 82407.5650 + 110 -263.5816013747 0.319E-03 0.7581917224 0.0226226645 82832.0626 + 111 -263.5815475646 0.321E-03 0.7579168143 0.0226127210 83342.8549 + 112 -263.5815554766 0.318E-03 0.7578792552 0.0226158821 83489.1604 + 113 -263.5815565766 0.315E-03 0.7578296449 0.0226176568 84144.7232 + 114 -263.5815827249 0.313E-03 0.7581758873 0.0226175267 84703.9452 + 115 -263.5815729381 0.311E-03 0.7581361235 0.0226156756 85058.0259 + 116 -263.5815885425 0.308E-03 0.7581076638 0.0226221348 85192.9970 + 117 -263.5815744080 0.308E-03 0.7581105793 0.0226169652 85195.7356 + 118 -263.5816824817 0.324E-03 0.7587889372 0.0226348944 85551.2747 + 119 -263.5817028522 0.322E-03 0.7589471108 0.0226372206 85783.3040 + 120 -263.5816798357 0.320E-03 0.7588984813 0.0226310535 86517.4424 + 121 -263.5817103504 0.319E-03 0.7591097192 0.0226358449 86868.4441 + 122 -263.5817582222 0.320E-03 0.7594039994 0.0226436902 87117.1658 + 123 -263.5817470151 0.318E-03 0.7593457411 0.0226415203 87863.5176 + 124 -263.5817461842 0.315E-03 0.7593976079 0.0226399765 88700.3719 + 125 -263.5817563210 0.313E-03 0.7594648821 0.0226411785 89228.1779 + 126 -263.5817991174 0.313E-03 0.7597002817 0.0226487470 89922.7390 + 127 -263.5818011349 0.311E-03 0.7596125441 0.0226516036 90150.6162 + 128 -263.5817809461 0.309E-03 0.7595568200 0.0226463211 90751.8739 + 129 -263.5817612103 0.307E-03 0.7594269073 0.0226432638 90956.1300 + 130 -263.5817577783 0.305E-03 0.7594589206 0.0226410943 91143.5939 + 131 -263.5817573260 0.303E-03 0.7594105659 0.0226421153 91486.4033 + 132 -263.5817637991 0.301E-03 0.7594126534 0.0226438930 91757.0370 + 133 -263.5817827319 0.299E-03 0.7595835876 0.0226459696 91984.5881 + 134 -263.5817755137 0.297E-03 0.7595200937 0.0226450019 92237.6865 + 135 -263.5817995146 0.295E-03 0.7596502168 0.0226496435 92507.5080 + 136 -263.5818023243 0.293E-03 0.7596116911 0.0226517126 92825.0445 + 137 -263.5817711734 0.293E-03 0.7594035233 0.0226465406 93559.1598 + 138 -263.5817951067 0.292E-03 0.7595194860 0.0226517618 94087.7558 + 139 -263.5817941125 0.290E-03 0.7595330959 0.0226508316 94296.0661 + 140 -263.5818460642 0.292E-03 0.7598186652 0.0226602565 94497.8508 + 141 -263.5818465687 0.286E-03 0.7597819025 0.0226615285 94695.5350 + 142 -263.5818364652 0.284E-03 0.7597454723 0.0226590024 95033.5059 + 143 -263.5818816101 0.286E-03 0.7600881599 0.0226650523 95505.1709 + 144 -263.5818460071 0.286E-03 0.7598395795 0.0226594826 95765.6917 + 145 -263.5818358487 0.284E-03 0.7597577653 0.0226582410 96068.6220 + 146 -263.5818117109 0.283E-03 0.7596438786 0.0226534175 96367.5795 + 147 -263.5818322854 0.282E-03 0.7598184073 0.0226556288 96860.7389 + 148 -263.5818545518 0.281E-03 0.7600058326 0.0226579334 97161.9020 + 149 -263.5818881264 0.281E-03 0.7601834679 0.0226641701 97513.9344 + 150 -263.5818953569 0.279E-03 0.7603140487 0.0226639186 97664.8389 + 151 -263.5818847138 0.282E-03 0.7601377109 0.0226659680 97950.5768 + 152 -263.5818560177 0.281E-03 0.7599492149 0.0226616643 98618.7018 + 153 -263.5818888812 0.281E-03 0.7601675844 0.0226669161 99087.7073 + 154 -263.5818608295 0.281E-03 0.7600408130 0.0226615597 99522.9190 + 155 -263.5818459416 0.279E-03 0.7598867043 0.0226607082 ********** + 156 -263.5818314442 0.278E-03 0.7597728023 0.0226586976 ********** + 157 -263.5818273868 0.276E-03 0.7597412154 0.0226578899 ********** + 158 -263.5818056137 0.275E-03 0.7596638002 0.0226527616 ********** + 159 -263.5818089079 0.274E-03 0.7597139444 0.0226525940 ********** + 160 -263.5818196564 0.272E-03 0.7597910091 0.0226542562 ********** + 161 -263.5817904955 0.273E-03 0.7595873819 0.0226500920 ********** + 162 -263.5817874489 0.271E-03 0.7596043704 0.0226486199 ********** + 163 -263.5817722588 0.270E-03 0.7594946589 0.0226462340 ********** + 164 -263.5817962006 0.269E-03 0.7596009746 0.0226510184 ********** + 165 -263.5818015228 0.268E-03 0.7595744376 0.0226534483 ********** + 166 -263.5818003390 0.266E-03 0.7595120459 0.0226547834 ********** + 167 -263.5817945271 0.265E-03 0.7594553408 0.0226543119 ********** + 168 -263.5817727665 0.264E-03 0.7593467802 0.0226501195 ********** + 169 -263.5817760202 0.262E-03 0.7593502077 0.0226508973 ********** + 170 -263.5817887708 0.261E-03 0.7594402858 0.0226522505 ********** + 171 -263.5817989628 0.260E-03 0.7594799889 0.0226547564 ********** + 172 -263.5818035491 0.258E-03 0.7596145374 0.0226521680 ********** + 173 -263.5817989552 0.257E-03 0.7596647516 0.0226495865 ********** + 174 -263.5818004088 0.255E-03 0.7597678739 0.0226479276 ********** +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 59.554298 GB ] [ VIRT MEM : 65.331215 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 806083.718847 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 83841375 + +.. >>>>> [ RES MEM : 59.554298 GB ] [ VIRT MEM : 65.331215 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 806083.901589 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 83841375 +* Number of comb teeth 100 +* pt2_n_tasks_max 870 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8556559545136418 + +Summary at N_det = 83886080 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.45406798 +# PT2 -0.12773242 0.00025503 +# rPT2 -0.12490362 0.00024938 +# +# E+PT2 -263.58180041 0.00025503 +# E+rPT2 -263.57897160 0.00024938 +# ============ ============================= + + N_det = 83886080 + N_states = 1 + + * State 1 + < S^2 > = 1.142275864292867E-002 + E = -263.454067984036 + Variance = 0.759767873866526 + PT norm = 0.150492284294178 + PT2 = -0.127732424797436 + rPT2 = -0.124903616724866 + E+PT2 = -263.581800408833 +/- 2.550317210328777E-004 + E+rPT2 = -263.578971600760 +/- 2.493836971081518E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540221448 + Ven = -1032.54721579930 + Vee = 296.702652586903 + Vecp = 0.000000000000000E+000 + T = 263.138955006911 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1320 -263.60641737 + -0.1352 -263.61144249 + -0.1375 -263.60995119 + -0.1386 -263.61165749 + -0.1402 -263.61142510 + -0.1414 -263.61173834 + -0.1446 -263.61240592 + =========== =================== + +* Number of unique beta determinants 6420594 +* Number of unique alpha determinants 6518257 diff --git a/pyrimidine/cc-pvdz/slurm-490240.out b/pyrimidine/cc-pvdz/slurm-490240.out index 01ef1cd..a934448 100644 --- a/pyrimidine/cc-pvdz/slurm-490240.out +++ b/pyrimidine/cc-pvdz/slurm-490240.out @@ -45795,3 +45795,2661 @@ 1.00 % in 79020 seconds 1.00 % in 79052 seconds 1.00 % in 79073 seconds + 1.00 % in 79087 seconds + 1.00 % in 79097 seconds + 1.00 % in 79107 seconds + 1.00 % in 79117 seconds + 1.00 % in 79127 seconds + 1.00 % in 79137 seconds + 1.00 % in 79147 seconds + 1.00 % in 79157 seconds + 1.00 % in 79167 seconds + 1.00 % in 79177 seconds + 1.00 % in 79187 seconds + 1.00 % in 79197 seconds + 1.00 % in 79207 seconds + 1.00 % in 79217 seconds + 1.00 % in 79227 seconds + 1.00 % in 79237 seconds + 1.00 % in 79247 seconds + 1.00 % in 79257 seconds + 1.00 % in 79267 seconds + 1.00 % in 79277 seconds + 1.00 % in 79287 seconds + 1.00 % in 79297 seconds + 1.00 % in 79307 seconds + 1.00 % in 79317 seconds + 1.00 % in 79327 seconds + 1.00 % in 79337 seconds + 1.00 % in 79347 seconds + 1.00 % in 79357 seconds + 1.00 % in 79367 seconds + 1.00 % in 79377 seconds + 1.00 % in 79387 seconds + 1.00 % in 79397 seconds + 1.00 % in 79411 seconds + 1.00 % in 79422 seconds + 1.00 % in 79442 seconds + 1.00 % in 79460 seconds + 1.00 % in 79470 seconds + 1.00 % in 79483 seconds + 1.00 % in 79493 seconds + 1.00 % in 79503 seconds + 1.00 % in 79513 seconds + 1.00 % in 79523 seconds + 1.00 % in 79533 seconds + 1.00 % in 79543 seconds + 1.00 % in 79553 seconds + 1.00 % in 79563 seconds + 1.00 % in 79574 seconds + 1.00 % in 79584 seconds + 1.00 % in 79594 seconds + 1.00 % in 79604 seconds + 1.00 % in 79614 seconds + 1.00 % in 79624 seconds + 1.00 % in 79634 seconds + 1.00 % in 79644 seconds + 1.00 % in 79654 seconds + 1.00 % in 79664 seconds + 1.00 % in 79674 seconds + 1.00 % in 79685 seconds + 1.00 % in 79695 seconds + 1.00 % in 79706 seconds + 1.00 % in 79716 seconds + 1.00 % in 79728 seconds + 1.00 % in 79738 seconds + 1.00 % in 79748 seconds + 1.00 % in 79758 seconds + 1.00 % in 79768 seconds + 1.00 % in 79778 seconds + 1.00 % in 79788 seconds + 1.00 % in 79798 seconds + 1.00 % in 79808 seconds + 1.00 % in 79818 seconds + 1.00 % in 79828 seconds + 1.00 % in 79838 seconds + 1.00 % in 79848 seconds + 1.00 % in 79858 seconds + 1.00 % in 79868 seconds + 1.00 % in 79878 seconds + 1.00 % in 79888 seconds + 1.00 % in 79900 seconds + 1.00 % in 79910 seconds + 1.00 % in 79922 seconds + 1.01 % in 79932 seconds + 1.01 % in 79942 seconds + 1.01 % in 79952 seconds + 1.01 % in 79962 seconds + 1.01 % in 79972 seconds + 1.01 % in 79982 seconds + 1.01 % in 79992 seconds + 1.01 % in 80002 seconds + 1.01 % in 80013 seconds + 1.01 % in 80023 seconds + 1.01 % in 80033 seconds + 1.01 % in 80043 seconds + 1.01 % in 80053 seconds + 1.01 % in 80063 seconds + 1.01 % in 80073 seconds + 1.01 % in 80084 seconds + 1.01 % in 80145 seconds + 1.01 % in 80158 seconds + 1.01 % in 80168 seconds + 1.01 % in 80179 seconds + 1.01 % in 80190 seconds + 1.01 % in 80200 seconds + 1.01 % in 80210 seconds + 1.01 % in 80220 seconds + 1.01 % in 80231 seconds + 1.01 % in 80242 seconds + 1.01 % in 80252 seconds + 1.01 % in 80262 seconds + 1.01 % in 80272 seconds + 1.01 % in 80282 seconds + 1.01 % in 80292 seconds + 1.01 % in 80302 seconds + 1.01 % in 80313 seconds + 1.01 % in 80323 seconds + 1.01 % in 80333 seconds + 1.01 % in 80343 seconds + 1.01 % in 80353 seconds + 1.01 % in 80363 seconds + 1.01 % in 80373 seconds + 1.01 % in 80383 seconds + 1.01 % in 80393 seconds + 1.01 % in 80404 seconds + 1.01 % in 80414 seconds + 1.01 % in 80424 seconds + 1.01 % in 80434 seconds + 1.01 % in 80444 seconds + 1.01 % in 80455 seconds + 1.01 % in 80465 seconds + 1.01 % in 80476 seconds + 1.01 % in 80486 seconds + 1.01 % in 80496 seconds + 1.01 % in 80506 seconds + 1.01 % in 80516 seconds + 1.01 % in 80526 seconds + 1.01 % in 80536 seconds + 1.01 % in 80546 seconds + 1.01 % in 80556 seconds + 1.01 % in 80566 seconds + 1.01 % in 80576 seconds + 1.01 % in 80586 seconds + 1.01 % in 80599 seconds + 1.01 % in 80611 seconds + 1.01 % in 80621 seconds + 1.01 % in 80632 seconds + 1.01 % in 80642 seconds + 1.01 % in 80652 seconds + 1.01 % in 80663 seconds + 1.01 % in 80673 seconds + 1.01 % in 80683 seconds + 1.01 % in 80693 seconds + 1.01 % in 80703 seconds + 1.01 % in 80713 seconds + 1.01 % in 80723 seconds + 1.01 % in 80735 seconds + 1.02 % in 80745 seconds + 1.02 % in 80755 seconds + 1.02 % in 80765 seconds + 1.02 % in 80775 seconds + 1.02 % in 80785 seconds + 1.02 % in 80795 seconds + 1.02 % in 80805 seconds + 1.02 % in 80815 seconds + 1.02 % in 80825 seconds + 1.02 % in 80838 seconds + 1.02 % in 80848 seconds + 1.02 % in 80858 seconds + 1.02 % in 80868 seconds + 1.02 % in 80878 seconds + 1.02 % in 80889 seconds + 1.02 % in 80899 seconds + 1.02 % in 80909 seconds + 1.02 % in 80919 seconds + 1.02 % in 80929 seconds + 1.02 % in 80939 seconds + 1.02 % in 80950 seconds + 1.02 % in 81018 seconds + 1.02 % in 81028 seconds + 1.02 % in 81039 seconds + 1.02 % in 81056 seconds + 1.02 % in 81067 seconds + 1.02 % in 81077 seconds + 1.02 % in 81087 seconds + 1.02 % in 81097 seconds + 1.02 % in 81107 seconds + 1.02 % in 81117 seconds + 1.02 % in 81127 seconds + 1.02 % in 81137 seconds + 1.02 % in 81147 seconds + 1.02 % in 81157 seconds + 1.02 % in 81185 seconds + 1.02 % in 81199 seconds + 1.02 % in 81209 seconds + 1.02 % in 81219 seconds + 1.02 % in 81229 seconds + 1.02 % in 81239 seconds + 1.02 % in 81249 seconds + 1.02 % in 81259 seconds + 1.02 % in 81269 seconds + 1.02 % in 81280 seconds + 1.02 % in 81290 seconds + 1.02 % in 81300 seconds + 1.02 % in 81310 seconds + 1.02 % in 81320 seconds + 1.02 % in 81330 seconds + 1.02 % in 81340 seconds + 1.02 % in 81350 seconds + 1.02 % in 81360 seconds + 1.02 % in 81370 seconds + 1.02 % in 81380 seconds + 1.02 % in 81391 seconds + 1.02 % in 81401 seconds + 1.02 % in 81411 seconds + 1.02 % in 81421 seconds + 1.02 % in 81431 seconds + 1.02 % in 81441 seconds + 1.02 % in 81451 seconds + 1.02 % in 81461 seconds + 1.02 % in 81471 seconds + 1.02 % in 81481 seconds + 1.02 % in 81491 seconds + 1.02 % in 81501 seconds + 1.02 % in 81511 seconds + 1.02 % in 81521 seconds + 1.02 % in 81534 seconds + 1.02 % in 81544 seconds + 1.02 % in 81554 seconds + 1.03 % in 81564 seconds + 1.03 % in 81574 seconds + 1.03 % in 81584 seconds + 1.03 % in 81594 seconds + 1.03 % in 81625 seconds + 1.03 % in 81638 seconds + 1.03 % in 81655 seconds + 1.03 % in 81666 seconds + 1.03 % in 81677 seconds + 1.03 % in 81687 seconds + 1.03 % in 81697 seconds + 1.03 % in 81708 seconds + 1.03 % in 81719 seconds + 1.03 % in 81729 seconds + 1.03 % in 81739 seconds + 1.03 % in 81749 seconds + 1.03 % in 81759 seconds + 1.03 % in 81769 seconds + 1.03 % in 81779 seconds + 1.03 % in 81789 seconds + 1.03 % in 81799 seconds + 1.03 % in 81809 seconds + 1.03 % in 81819 seconds + 1.03 % in 81829 seconds + 1.03 % in 81840 seconds + 1.03 % in 81850 seconds + 1.03 % in 81860 seconds + 1.03 % in 81870 seconds + 1.03 % in 81880 seconds + 1.03 % in 81890 seconds + 1.03 % in 81900 seconds + 1.03 % in 81910 seconds + 1.03 % in 81921 seconds + 1.03 % in 81931 seconds + 1.03 % in 81941 seconds + 1.03 % in 81951 seconds + 1.03 % in 81962 seconds + 1.03 % in 81972 seconds + 1.03 % in 81983 seconds + 1.03 % in 81993 seconds + 1.03 % in 82003 seconds + 1.03 % in 82013 seconds + 1.03 % in 82024 seconds + 1.03 % in 82034 seconds + 1.03 % in 82044 seconds + 1.03 % in 82054 seconds + 1.03 % in 82067 seconds + 1.03 % in 82077 seconds + 1.03 % in 82087 seconds + 1.03 % in 82097 seconds + 1.03 % in 82109 seconds + 1.03 % in 82119 seconds + 1.03 % in 82130 seconds + 1.03 % in 82140 seconds + 1.03 % in 82150 seconds + 1.03 % in 82160 seconds + 1.03 % in 82170 seconds + 1.03 % in 82180 seconds + 1.03 % in 82190 seconds + 1.03 % in 82200 seconds + 1.03 % in 82210 seconds + 1.03 % in 82220 seconds + 1.03 % in 82230 seconds + 1.03 % in 82240 seconds + 1.03 % in 82250 seconds + 1.03 % in 82261 seconds + 1.03 % in 82272 seconds + 1.03 % in 82283 seconds + 1.03 % in 82293 seconds + 1.03 % in 82303 seconds + 1.03 % in 82313 seconds + 1.03 % in 82323 seconds + 1.03 % in 82333 seconds + 1.03 % in 82343 seconds + 1.03 % in 82354 seconds + 1.03 % in 82368 seconds + 1.03 % in 82381 seconds + 1.03 % in 82392 seconds + 1.03 % in 82404 seconds + 1.03 % in 82414 seconds + 1.03 % in 82424 seconds + 1.03 % in 82434 seconds + 1.03 % in 82444 seconds + 1.03 % in 82454 seconds + 1.03 % in 82466 seconds + 1.03 % in 82476 seconds + 1.03 % in 82486 seconds + 1.03 % in 82496 seconds + 1.03 % in 82506 seconds + 1.03 % in 82516 seconds + 1.03 % in 82526 seconds + 1.03 % in 82536 seconds + 1.03 % in 82546 seconds + 1.03 % in 82556 seconds + 1.03 % in 82566 seconds + 1.03 % in 82576 seconds + 1.03 % in 82586 seconds + 1.03 % in 82596 seconds + 1.03 % in 82606 seconds + 1.03 % in 82616 seconds + 1.03 % in 82627 seconds + 1.03 % in 82637 seconds + 1.04 % in 82647 seconds + 1.04 % in 82657 seconds + 1.04 % in 82668 seconds + 1.04 % in 82678 seconds + 1.04 % in 82688 seconds + 1.04 % in 82698 seconds + 1.04 % in 82709 seconds + 1.04 % in 82719 seconds + 1.04 % in 82783 seconds + 1.04 % in 82793 seconds + 1.04 % in 82805 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in 7287 seconds + 2.07 % in 7367 seconds + 2.10 % in 7457 seconds + 2.12 % in 7546 seconds + 2.14 % in 7621 seconds + 2.17 % in 7705 seconds + 2.19 % in 7779 seconds + 2.22 % in 7857 seconds + 2.24 % in 7950 seconds + 2.26 % in 8032 seconds + 2.29 % in 8119 seconds + 2.31 % in 8207 seconds + 2.34 % in 8299 seconds + 2.36 % in 8392 seconds + 2.38 % in 8476 seconds + 2.41 % in 8559 seconds + 2.43 % in 8647 seconds + 2.45 % in 8735 seconds + 2.48 % in 8810 seconds + 2.50 % in 8895 seconds + 2.53 % in 8976 seconds + 2.55 % in 9064 seconds + 2.57 % in 9148 seconds + 2.60 % in 9220 seconds + 2.62 % in 9607 seconds + 2.65 % in 10279 seconds + 2.67 % in 10985 seconds + 2.69 % in 11675 seconds + 2.72 % in 12334 seconds + 2.74 % in 12974 seconds + 2.76 % in 13617 seconds + 2.79 % in 14271 seconds + 2.81 % in 14899 seconds + 2.84 % in 15543 seconds + 2.86 % in 16209 seconds + 2.88 % in 16876 seconds + 2.91 % in 17533 seconds + 2.93 % in 18168 seconds + 2.96 % in 18794 seconds + 2.98 % in 19458 seconds + 3.00 % in 20117 seconds + 3.03 % in 20749 seconds + 3.05 % in 21429 seconds + 3.07 % in 22084 seconds + 3.10 % in 22750 seconds + 3.12 % in 23400 seconds + 3.15 % in 24039 seconds + 3.17 % in 24696 seconds + 3.19 % in 25325 seconds + 3.22 % in 25975 seconds + 3.24 % in 26631 seconds + 3.27 % in 27244 seconds + 3.29 % in 27909 seconds + 3.31 % in 28542 seconds + 3.34 % in 29203 seconds + 3.36 % in 29851 seconds + 3.38 % in 30506 seconds + 3.41 % in 31195 seconds + 3.43 % in 31865 seconds + 3.46 % in 32527 seconds + 3.48 % in 33196 seconds + 3.50 % in 33839 seconds + 3.53 % in 34486 seconds + 3.55 % in 35116 seconds + 3.57 % in 35773 seconds + 3.60 % in 36430 seconds + 3.62 % in 37048 seconds + 3.65 % in 37695 seconds + 3.67 % in 38337 seconds + 3.69 % in 39018 seconds + 3.72 % in 39667 seconds + 3.74 % in 40293 seconds + 3.77 % in 40930 seconds +slurmstepd: error: *** JOB 490240 ON olympecomp260 CANCELLED AT 2020-11-17T09:06:20 DUE TO TIME LIMIT *** diff --git a/pyrrole/cc-pvdz/pyrrole.nofci.out b/pyrrole/cc-pvdz/pyrrole.nofci.out index 9de30b0..e43fab9 100644 --- a/pyrrole/cc-pvdz/pyrrole.nofci.out +++ b/pyrrole/cc-pvdz/pyrrole.nofci.out @@ -4730,3 +4730,7 @@ Davidson Diagonalization Iter Energy S^2 Residual ===== ================ =========== =========== 1 -209.4644735083 0.007068 0.155E-02 + 2 -209.4719232722 0.009402 0.183E-03 + 3 -209.4721265579 0.009562 0.229E-04 + 4 -209.4721630104 0.009674 0.931E-06 + 5 -209.4721661663 0.009680 0.235E-06 diff --git a/pyrrole/cc-pvdz/slurm-494951.out b/pyrrole/cc-pvdz/slurm-494951.out index 586e5ad..82e8382 100644 --- a/pyrrole/cc-pvdz/slurm-494951.out +++ b/pyrrole/cc-pvdz/slurm-494951.out @@ -20454,3 +20454,5158 @@ 3.24 % in 7269 seconds 3.29 % in 7541 seconds 3.33 % in 7815 seconds + 3.38 % in 8098 seconds + 3.43 % in 8374 seconds + 3.48 % in 8644 seconds + 3.53 % in 8920 seconds + 3.57 % in 9190 seconds + 3.62 % in 9463 seconds + 3.67 % in 9735 seconds + 3.72 % in 9915 seconds + 3.76 % in 9964 seconds + 3.81 % in 10008 seconds + 3.86 % in 10026 seconds + 3.95 % in 10042 seconds + 4.05 % in 10057 seconds + 4.10 % in 10086 seconds + 4.14 % in 10153 seconds + 4.19 % in 10217 seconds + 4.24 % in 10288 seconds + 4.29 % in 10354 seconds + 4.34 % in 10419 seconds + 4.38 % in 10445 seconds + 4.48 % in 10457 seconds + 4.57 % in 10489 seconds + 4.62 % in 10552 seconds + 4.67 % in 10615 seconds + 4.72 % in 10680 seconds + 4.76 % in 10709 seconds + 4.81 % in 10734 seconds + 4.86 % in 10756 seconds + 4.91 % in 10787 seconds + 4.95 % in 10813 seconds + 5.05 % in 10845 seconds + 5.10 % in 10903 seconds + 5.15 % in 10964 seconds + 5.19 % in 11021 seconds + 5.24 % in 11039 seconds + 5.29 % in 11076 seconds + 5.34 % in 11117 seconds + 5.38 % in 11149 seconds + 5.43 % in 11197 seconds + 5.48 % in 11236 seconds + 5.53 % in 11292 seconds + 5.57 % in 11339 seconds + 5.62 % in 11388 seconds + 5.67 % in 11440 seconds + 5.72 % in 11487 seconds + 5.76 % in 11523 seconds + 5.86 % in 11538 seconds + 5.96 % in 11549 seconds + 6.05 % in 11619 seconds + 6.10 % in 11683 seconds + 6.15 % in 11746 seconds + 6.19 % in 11805 seconds + 6.24 % in 11818 seconds + 6.34 % in 11830 seconds + 6.43 % in 11881 seconds + 6.48 % in 11940 seconds + 6.53 % in 11999 seconds + 6.57 % in 12058 seconds + 6.62 % in 12092 seconds + 6.67 % in 12120 seconds + 6.72 % in 12133 seconds + 6.77 % in 12162 seconds + 6.81 % in 12172 seconds + 6.86 % in 12230 seconds + 6.91 % in 12290 seconds + 6.96 % in 12314 seconds + 7.00 % in 12348 seconds + 7.05 % in 12389 seconds + 7.10 % in 12424 seconds + 7.15 % in 12480 seconds + 7.19 % in 12522 seconds + 7.24 % in 12569 seconds + 7.29 % in 12618 seconds + 7.34 % in 12664 seconds + 7.38 % in 12709 seconds + 7.43 % in 12727 seconds + 7.48 % in 12740 seconds + 7.53 % in 12752 seconds + 7.58 % in 12763 seconds + 7.62 % in 12773 seconds + 7.72 % in 12783 seconds + 7.81 % in 12800 seconds + 7.86 % in 12839 seconds + 7.96 % in 12875 seconds + 8.10 % in 12895 seconds + 8.15 % in 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seconds + 7.29 % in 12440 seconds + 7.34 % in 12486 seconds + 7.38 % in 12533 seconds + 7.43 % in 12550 seconds + 7.48 % in 12565 seconds + 7.53 % in 12576 seconds + 7.58 % in 12586 seconds + 7.67 % in 12600 seconds + 7.77 % in 12610 seconds + 7.81 % in 12622 seconds + 7.86 % in 12665 seconds + 7.96 % in 12701 seconds + 8.10 % in 12721 seconds + 8.15 % in 12778 seconds + 8.19 % in 12833 seconds + 8.24 % in 12889 seconds + 8.34 % in 12900 seconds + 8.38 % in 12959 seconds + 8.43 % in 13014 seconds + 8.48 % in 13032 seconds + 8.53 % in 13058 seconds + 8.58 % in 13096 seconds + 8.62 % in 13128 seconds + 8.67 % in 13165 seconds + 8.72 % in 13217 seconds + 8.77 % in 13245 seconds + 8.81 % in 13282 seconds + 8.86 % in 13331 seconds + 8.91 % in 13368 seconds + 8.96 % in 13410 seconds diff --git a/tetrazine/cc-pvdz/slurm-496707.out b/tetrazine/cc-pvdz/slurm-496707.out index 1b863a3..edbf0f0 100644 --- a/tetrazine/cc-pvdz/slurm-496707.out +++ b/tetrazine/cc-pvdz/slurm-496707.out @@ -1799,4 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8.13 % in 12099 seconds + 8.14 % in 12109 seconds + 8.14 % in 12120 seconds + 8.15 % in 12130 seconds + 8.15 % in 12140 seconds + 8.16 % in 12150 seconds + 8.17 % in 12160 seconds + 8.17 % in 12173 seconds + 8.18 % in 12183 seconds + 8.18 % in 12194 seconds + 8.18 % in 12204 seconds + 8.19 % in 12214 seconds + 8.19 % in 12224 seconds + 8.20 % in 12234 seconds + 8.20 % in 12244 seconds + 8.21 % in 12255 seconds + 8.21 % in 12265 seconds + 8.22 % in 12276 seconds + 8.22 % in 12286 seconds + 8.23 % in 12296 seconds + 8.24 % in 12306 seconds + 8.25 % in 12316 seconds + 8.26 % in 12326 seconds + 8.27 % in 12339 seconds + 8.27 % in 12349 seconds + 8.27 % in 12359 seconds + 8.28 % in 12369 seconds + 8.28 % in 12379 seconds + 8.28 % in 12389 seconds + 8.29 % in 12399 seconds + 8.29 % in 12412 seconds + 8.30 % in 12422 seconds + 8.31 % in 12432 seconds + 8.31 % in 12444 seconds + 8.32 % in 12454 seconds + 8.33 % in 12465 seconds + 8.33 % in 12475 seconds + 8.34 % in 12485 seconds + 8.34 % in 12495 seconds + 8.35 % in 12507 seconds + 8.35 % in 12517 seconds + 8.35 % in 12553 seconds + 8.38 % in 12565 seconds + 8.38 % in 12575 seconds + 8.38 % in 12589 seconds + 8.38 % in 12609 seconds + 8.38 % in 12643 seconds + + unset COMMAND ++ qp run save_natorb ++ case $1 in ++ which qp_run ++ [[ 0 -eq 0 ]] ++ COMMAND='qp_$@' ++ eval 'qp_$@' tetrazine +++ qp_run save_natorb tetrazine ++ unset COMMAND ++ qp set determinants n_det_max 1e8 ++ case $1 in ++ ezfio set determinants n_det_max 1e8 ++ case $1 in ++ shift ++ _ezfio_set determinants n_det_max 1e8 ++ _require_ezfio_file ++ [[ -z tetrazine ]] ++ [[ ! -d tetrazine ]] ++ _require_first_argument determinants n_det_max 1e8 ++ [[ -z determinants ]] ++ return 0 ++ _require_second_argument determinants n_det_max 1e8 ++ [[ -z n_det_max ]] ++ [[ -z 1e8 ]] ++ echo 1e8 ++ _ezfio_py set determinants n_det_max ++ python2 /tmpdir/veril/qp2/external/ezfio/Python/ezfio.py set determinants n_det_max ++ return 0 ++ qp run fci ++ case $1 in ++ which qp_run ++ [[ 0 -eq 0 ]] ++ COMMAND='qp_$@' ++ eval 'qp_$@' tetrazine +++ qp_run fci tetrazine + 0.02 % in 1 seconds + 50.00 % in 0 seconds + 16.67 % in 1 seconds + 9.09 % in 0 seconds + 4.76 % in 1 seconds + 2.44 % in 0 seconds + 1.23 % in 0 seconds + 0.62 % in 0 seconds + 0.31 % in 0 seconds + 0.16 % in 1 seconds + 0.08 % in 1 seconds + 0.04 % in 0 seconds + 0.02 % in 1 seconds + 0.01 % in 0 seconds + 0.00 % in 1 seconds + 6.48 % in 11 seconds + 0.00 % in 1 seconds + 2.96 % in 11 seconds + 6.15 % in 21 seconds + 9.52 % in 31 seconds + 0.00 % in 0 seconds + 1.19 % in 10 seconds + 2.87 % in 20 seconds + 4.30 % in 30 seconds + 5.86 % in 40 seconds + 7.42 % in 50 seconds + 16.67 % in 1 seconds + 16.67 % in 1 seconds + 16.67 % in 0 seconds + 16.67 % in 0 seconds + 16.67 % in 0 seconds + 16.67 % in 1 seconds + 16.67 % in 1 seconds + 16.67 % in 0 seconds + 16.67 % in 0 seconds + 16.67 % in 1 seconds + 16.67 % in 0 seconds + 0.00 % in 1 seconds + 0.59 % in 11 seconds + 1.41 % in 21 seconds + 2.33 % in 31 seconds + 3.11 % in 41 seconds + 3.93 % in 51 seconds + 4.65 % in 61 seconds + 5.48 % in 71 seconds + 6.29 % in 81 seconds + 6.99 % in 91 seconds + 7.72 % in 101 seconds + 8.44 % in 111 seconds + 9.10 % in 121 seconds + 9.79 % in 131 seconds +10.18 % in 142 seconds + 10.00 % in 0 seconds + 10.00 % in 0 seconds + 10.00 % in 1 seconds + 10.00 % in 1 seconds + 10.00 % in 0 seconds + 10.00 % in 0 seconds + 10.00 % in 1 seconds + 10.00 % in 0 seconds + 10.00 % in 0 seconds + 10.00 % in 1 seconds + 10.00 % in 1 seconds + 10.00 % in 0 seconds + 0.00 % in 2 seconds + 0.22 % in 12 seconds + 0.64 % in 22 seconds + 1.21 % in 32 seconds + 1.77 % in 42 seconds + 2.25 % in 52 seconds + 2.69 % in 62 seconds + 3.15 % in 72 seconds + 3.63 % in 82 seconds + 4.04 % in 92 seconds + 4.42 % in 102 seconds + 4.92 % in 112 seconds + 5.26 % in 122 seconds + 5.73 % in 132 seconds + 6.15 % in 142 seconds + 6.51 % in 152 seconds + 6.91 % in 162 seconds + 7.22 % in 172 seconds + 7.61 % in 182 seconds + 7.95 % in 192 seconds + 8.31 % in 202 seconds + 8.61 % in 212 seconds + 8.97 % in 222 seconds + 9.29 % in 232 seconds + 9.59 % in 242 seconds + 9.93 % in 252 seconds +10.21 % in 262 seconds +10.45 % in 273 seconds +10.57 % in 285 seconds + 5.56 % in 0 seconds + 5.56 % in 1 seconds + 5.56 % in 1 seconds + 5.56 % in 0 seconds + 5.56 % in 1 seconds + 5.56 % in 1 seconds + 5.56 % in 1 seconds + 5.56 % in 1 seconds + 5.56 % in 1 seconds + 5.56 % in 0 seconds + 5.56 % in 1 seconds + 5.56 % in 0 seconds + 0.00 % in 5 seconds + 0.06 % in 16 seconds + 0.28 % in 26 seconds + 0.52 % in 38 seconds + 0.92 % in 48 seconds + 1.25 % in 58 seconds + 1.47 % in 68 seconds + 1.74 % in 78 seconds + 2.08 % in 88 seconds + 2.27 % in 98 seconds + 2.58 % in 108 seconds + 2.82 % in 118 seconds + 3.05 % in 128 seconds + 3.28 % in 138 seconds + 3.60 % in 148 seconds + 3.77 % in 158 seconds + 3.94 % in 168 seconds + 4.19 % in 178 seconds + 4.50 % in 188 seconds + 4.71 % in 198 seconds + 4.96 % in 208 seconds + 5.17 % in 218 seconds + 5.37 % in 228 seconds + 5.56 % in 238 seconds + 5.82 % in 248 seconds + 6.03 % in 258 seconds + 6.20 % in 268 seconds + 6.42 % in 279 seconds + 6.66 % in 289 seconds + 6.81 % in 299 seconds + 7.00 % in 309 seconds + 7.19 % in 321 seconds + 7.43 % in 331 seconds + 7.62 % in 341 seconds + 7.74 % in 351 seconds + 7.93 % in 361 seconds + 8.13 % in 373 seconds + 8.33 % in 383 seconds + 8.50 % in 393 seconds + 8.67 % in 403 seconds + 8.86 % in 413 seconds + 8.99 % in 423 seconds + 9.16 % in 433 seconds + 9.33 % in 443 seconds + 9.45 % in 453 seconds + 9.59 % in 463 seconds + 9.75 % in 473 seconds + 9.87 % in 483 seconds +10.03 % in 493 seconds +10.16 % in 503 seconds +10.33 % in 513 seconds +10.44 % in 523 seconds +10.56 % in 535 seconds +10.60 % in 547 seconds + 2.94 % in 1 seconds +44.12 % in 11 seconds + 2.94 % in 2 seconds +50.00 % in 12 seconds + 2.94 % in 1 seconds +41.18 % in 11 seconds + 2.94 % in 2 seconds +50.00 % in 12 seconds + 2.94 % in 1 seconds +44.12 % in 11 seconds + 2.94 % in 1 seconds +47.06 % in 11 seconds + 2.94 % in 1 seconds +44.12 % in 11 seconds + 2.94 % in 1 seconds +47.06 % in 11 seconds + 2.94 % in 1 seconds +41.18 % in 11 seconds + 2.94 % in 1 seconds +41.18 % in 11 seconds + 2.94 % in 1 seconds +50.00 % in 11 seconds + 2.94 % in 1 seconds +41.18 % in 11 seconds + 0.00 % in 7 seconds + 0.02 % in 17 seconds + 0.07 % in 30 seconds + 0.16 % in 40 seconds + 0.29 % in 51 seconds + 0.50 % in 61 seconds + 0.55 % in 74 seconds + 0.72 % in 84 seconds + 0.93 % in 94 seconds + 1.05 % in 105 seconds + 1.23 % in 115 seconds + 1.40 % in 125 seconds + 1.51 % in 135 seconds + 1.64 % in 145 seconds + 1.76 % in 155 seconds + 1.92 % in 165 seconds + 2.04 % in 175 seconds + 2.22 % in 185 seconds + 2.34 % in 195 seconds + 2.44 % in 206 seconds + 2.57 % in 216 seconds + 2.65 % in 226 seconds + 2.80 % in 236 seconds + 2.91 % in 246 seconds + 3.03 % in 256 seconds + 3.14 % in 266 seconds + 3.30 % in 276 seconds + 3.43 % in 286 seconds + 3.50 % in 296 seconds + 3.61 % in 306 seconds + 3.70 % in 316 seconds + 3.78 % in 326 seconds + 3.95 % in 336 seconds + 4.04 % in 346 seconds + 4.17 % in 357 seconds + 4.32 % in 367 seconds + 4.46 % in 377 seconds + 4.58 % in 387 seconds + 4.72 % in 397 seconds + 4.85 % in 407 seconds + 4.90 % in 417 seconds + 4.98 % in 427 seconds + 5.08 % in 437 seconds + 5.17 % in 447 seconds + 5.27 % in 457 seconds + 5.38 % in 467 seconds + 5.49 % in 477 seconds + 5.61 % in 487 seconds + 5.72 % in 497 seconds + 5.83 % in 507 seconds + 5.94 % in 517 seconds + 6.02 % in 527 seconds + 6.09 % in 537 seconds + 6.20 % in 547 seconds + 6.27 % in 557 seconds + 6.33 % in 567 seconds + 6.42 % in 578 seconds + 6.53 % in 588 seconds + 6.65 % in 598 seconds + 6.74 % in 608 seconds + 6.81 % in 618 seconds + 6.92 % in 628 seconds + 6.98 % in 638 seconds + 7.05 % in 651 seconds + 7.14 % in 661 seconds + 7.24 % in 672 seconds + 7.34 % in 682 seconds + 7.44 % in 692 seconds + 7.51 % in 702 seconds + 7.56 % in 712 seconds + 7.65 % in 722 seconds + 7.77 % in 732 seconds + 7.86 % in 742 seconds + 7.92 % in 752 seconds + 7.98 % in 762 seconds + 8.06 % in 774 seconds + 8.14 % in 784 seconds + 8.22 % in 794 seconds + 8.29 % in 805 seconds + 8.36 % in 815 seconds + 8.44 % in 825 seconds + 8.53 % in 836 seconds + 8.59 % in 846 seconds + 8.66 % in 856 seconds + 8.71 % in 866 seconds + 8.77 % in 876 seconds + 8.85 % in 886 seconds + 8.90 % in 896 seconds + 8.97 % in 906 seconds + 9.04 % in 916 seconds + 9.08 % in 929 seconds + 9.17 % in 939 seconds + 9.23 % in 949 seconds + 9.28 % in 967 seconds + 9.30 % in 979 seconds + 9.30 % in 995 seconds + 1.49 % in 2 seconds + 7.46 % in 13 seconds +25.37 % in 23 seconds +55.22 % in 33 seconds +88.06 % in 43 seconds + 1.49 % in 2 seconds + 5.97 % in 12 seconds +20.90 % in 22 seconds +50.75 % in 32 seconds +83.58 % in 42 seconds + 1.49 % in 2 seconds + 7.46 % in 12 seconds +23.88 % in 22 seconds +53.73 % in 32 seconds +86.57 % in 42 seconds + 1.49 % in 2 seconds + 7.46 % in 13 seconds +25.37 % in 23 seconds +55.22 % in 33 seconds +88.06 % in 43 seconds + 1.49 % in 2 seconds + 7.46 % in 13 seconds +25.37 % in 23 seconds +56.72 % in 33 seconds +88.06 % in 43 seconds + 1.49 % in 1 seconds + 5.97 % in 11 seconds +22.39 % in 21 seconds +50.75 % in 31 seconds +83.58 % in 41 seconds + 1.49 % in 2 seconds + 7.46 % in 12 seconds +23.88 % in 22 seconds +53.73 % in 32 seconds +86.57 % in 42 seconds + 1.49 % in 2 seconds + 7.46 % in 13 seconds +25.37 % in 23 seconds +56.72 % in 33 seconds +88.06 % in 43 seconds + 1.49 % in 2 seconds + 7.46 % in 13 seconds +25.37 % in 23 seconds +55.22 % in 33 seconds +88.06 % in 43 seconds + 1.49 % in 2 seconds + 7.46 % in 13 seconds +25.37 % in 23 seconds +55.22 % in 33 seconds +88.06 % in 43 seconds + 0.00 % in 11 seconds + 0.01 % in 21 seconds + 0.03 % in 31 seconds + 0.06 % in 41 seconds + 0.08 % in 51 seconds + 0.15 % in 61 seconds + 0.15 % in 71 seconds + 0.24 % in 81 seconds + 0.30 % in 96 seconds + 0.40 % in 107 seconds + 0.48 % in 118 seconds + 0.49 % in 130 seconds + 0.57 % in 140 seconds + 0.67 % in 150 seconds + 0.72 % in 160 seconds + 0.77 % in 171 seconds + 0.89 % in 181 seconds + 0.94 % in 191 seconds + 0.97 % in 202 seconds + 1.03 % in 212 seconds + 1.14 % in 222 seconds + 1.20 % in 232 seconds + 1.25 % in 242 seconds + 1.34 % in 252 seconds + 1.41 % in 265 seconds + 1.45 % in 276 seconds + 1.52 % in 286 seconds + 1.59 % in 296 seconds + 1.63 % in 306 seconds + 1.69 % in 316 seconds + 1.77 % in 326 seconds + 1.83 % in 336 seconds + 1.86 % in 347 seconds + 1.97 % in 357 seconds + 2.03 % in 367 seconds + 2.08 % in 377 seconds + 2.13 % in 387 seconds + 2.20 % in 398 seconds + 2.27 % in 409 seconds + 2.34 % in 419 seconds + 2.39 % in 429 seconds + 2.45 % in 440 seconds + 2.50 % in 451 seconds + 2.55 % in 461 seconds + 2.59 % in 471 seconds + 2.64 % in 481 seconds + 2.72 % in 492 seconds + 2.77 % in 503 seconds + 2.82 % in 515 seconds + 2.87 % in 525 seconds + 2.93 % in 535 seconds + 2.98 % in 547 seconds + 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seconds + 5.13 % in 989 seconds + 5.19 % in 999 seconds + 5.21 % in 1009 seconds + 5.27 % in 1019 seconds + 5.31 % in 1029 seconds + 5.37 % in 1039 seconds + 5.44 % in 1049 seconds + 5.49 % in 1060 seconds + 5.52 % in 1071 seconds + 5.57 % in 1081 seconds + 5.63 % in 1092 seconds + 5.65 % in 1102 seconds + 5.68 % in 1112 seconds + 5.73 % in 1122 seconds + 5.75 % in 1132 seconds + 5.80 % in 1142 seconds + 5.85 % in 1152 seconds + 5.91 % in 1162 seconds + 5.93 % in 1172 seconds + 5.96 % in 1183 seconds + 6.01 % in 1194 seconds + 6.06 % in 1204 seconds + 6.09 % in 1216 seconds + 6.15 % in 1226 seconds + 6.19 % in 1237 seconds + 6.21 % in 1247 seconds + 6.27 % in 1257 seconds + 6.31 % in 1268 seconds + 6.34 % in 1278 seconds + 6.37 % in 1288 seconds + 6.41 % in 1298 seconds + 6.44 % in 1308 seconds + 6.49 % in 1318 seconds + 6.51 % in 1329 seconds + 6.56 % in 1339 seconds + 6.61 % in 1349 seconds + 6.64 % in 1360 seconds + 6.67 % in 1370 seconds + 6.72 % in 1381 seconds + 6.75 % in 1392 seconds + 6.78 % in 1402 seconds + 6.81 % in 1412 seconds + 6.85 % in 1422 seconds + 6.87 % in 1432 seconds + 6.91 % in 1442 seconds + 6.94 % in 1452 seconds + 6.99 % in 1462 seconds + 7.04 % in 1472 seconds + 7.08 % in 1482 seconds + 7.12 % in 1492 seconds + 7.15 % in 1502 seconds + 7.18 % in 1513 seconds + 7.22 % in 1524 seconds + 7.25 % in 1534 seconds + 7.28 % in 1544 seconds + 7.32 % in 1554 seconds + 7.35 % in 1564 seconds + 7.39 % in 1574 seconds + 7.42 % in 1585 seconds + 7.46 % in 1595 seconds + 7.50 % in 1605 seconds + 7.52 % in 1615 seconds + 7.55 % in 1625 seconds + 7.59 % in 1635 seconds + 7.62 % in 1645 seconds + 7.65 % in 1657 seconds + 7.67 % in 1667 seconds + 7.71 % in 1679 seconds + 7.73 % in 1689 seconds + 7.76 % in 1700 seconds + 7.79 % in 1711 seconds + 7.82 % in 1721 seconds + 7.84 % in 1731 seconds + 7.87 % in 1741 seconds + 7.89 % in 1751 seconds + 7.92 % in 1761 seconds + 7.94 % in 1771 seconds + 7.97 % in 1781 seconds + 8.00 % in 1791 seconds + 8.03 % in 1801 seconds + 8.06 % in 1811 seconds + 8.08 % in 1821 seconds + 8.10 % in 1831 seconds + 8.13 % in 1841 seconds + 8.16 % in 1851 seconds + 8.18 % in 1861 seconds + 8.19 % in 1881 seconds + 8.25 % in 1891 seconds + 8.27 % in 1901 seconds + 8.28 % in 1915 seconds + 8.28 % in 1943 seconds + 0.75 % in 4 seconds + 3.01 % in 19 seconds + 3.76 % in 29 seconds + 6.02 % in 41 seconds +10.53 % in 53 seconds +15.79 % in 63 seconds +22.56 % in 73 seconds +30.83 % in 83 seconds +40.60 % in 93 seconds +50.38 % in 103 seconds +60.90 % in 113 seconds +70.68 % in 123 seconds +79.70 % in 133 seconds +89.47 % in 143 seconds + 0.75 % in 4 seconds + 3.01 % in 18 seconds + 3.76 % in 28 seconds + 6.02 % in 40 seconds + 9.77 % in 50 seconds +14.29 % in 61 seconds +21.80 % in 72 seconds +30.83 % in 83 seconds +40.60 % in 93 seconds +50.38 % in 103 seconds +60.90 % in 113 seconds +70.68 % in 123 seconds +79.70 % in 133 seconds +89.47 % in 143 seconds + 0.75 % in 4 seconds + 3.01 % in 18 seconds + 3.76 % in 28 seconds + 6.02 % in 40 seconds + 9.77 % in 50 seconds +14.29 % in 61 seconds +21.80 % in 72 seconds +30.08 % in 82 seconds +39.10 % in 92 seconds +49.62 % in 103 seconds +60.15 % in 113 seconds +69.92 % in 123 seconds +79.70 % in 133 seconds +89.47 % in 143 seconds + 0.75 % in 4 seconds + 3.01 % in 19 seconds + 3.76 % in 29 seconds + 6.02 % in 41 seconds + 9.77 % in 51 seconds +14.29 % in 61 seconds +21.05 % in 71 seconds +28.57 % in 81 seconds +38.35 % in 91 seconds +47.37 % in 101 seconds +57.89 % in 111 seconds +66.92 % in 121 seconds +77.44 % in 131 seconds +87.22 % in 141 seconds +96.99 % in 151 seconds + 0.75 % in 4 seconds + 3.01 % in 19 seconds + 3.76 % in 29 seconds + 6.02 % in 41 seconds + 9.77 % in 51 seconds +14.29 % in 61 seconds +21.05 % in 71 seconds +28.57 % in 81 seconds +38.35 % in 91 seconds +47.37 % in 101 seconds +57.89 % in 111 seconds +67.67 % in 121 seconds +78.20 % in 131 seconds +87.22 % in 141 seconds +96.99 % in 151 seconds + 0.75 % in 4 seconds + 3.01 % in 19 seconds + 3.76 % in 29 seconds + 6.02 % in 41 seconds + 9.77 % in 51 seconds +14.29 % in 61 seconds +21.80 % in 72 seconds +30.08 % in 82 seconds +39.10 % in 92 seconds +48.87 % in 102 seconds +59.40 % in 113 seconds +69.17 % in 123 seconds +79.70 % in 133 seconds +88.72 % in 143 seconds +99.25 % in 153 seconds + 0.75 % in 4 seconds + 3.01 % in 19 seconds + 3.76 % in 29 seconds + 6.02 % in 41 seconds + 9.77 % in 51 seconds +14.29 % in 62 seconds +21.80 % in 73 seconds +30.83 % in 84 seconds +40.60 % in 94 seconds +49.62 % in 104 seconds +60.15 % in 114 seconds +69.92 % in 124 seconds +79.70 % in 134 seconds +89.47 % in 144 seconds + 0.75 % in 4 seconds + 3.01 % in 18 seconds + 3.76 % in 28 seconds + 6.02 % in 40 seconds + 9.77 % in 50 seconds +14.29 % in 60 seconds +21.05 % in 70 seconds +28.57 % in 80 seconds +38.35 % in 91 seconds +48.12 % in 101 seconds +57.89 % in 111 seconds +68.42 % in 121 seconds +78.20 % in 131 seconds +87.97 % in 141 seconds +96.99 % in 151 seconds + 0.75 % in 3 seconds + 3.01 % in 18 seconds + 3.76 % in 28 seconds + 6.02 % in 40 seconds + 9.77 % in 50 seconds +14.29 % in 61 seconds +21.80 % in 72 seconds +30.83 % in 83 seconds +40.60 % in 93 seconds +51.13 % in 103 seconds +60.90 % in 113 seconds +70.68 % in 123 seconds +80.45 % in 133 seconds +89.47 % in 143 seconds + 0.75 % in 3 seconds + 3.01 % in 18 seconds + 3.76 % in 28 seconds + 6.02 % in 40 seconds + 9.77 % in 50 seconds +14.29 % in 60 seconds +21.80 % in 71 seconds +30.08 % in 81 seconds +39.10 % in 91 seconds +48.87 % in 101 seconds +59.40 % in 112 seconds +69.92 % in 122 seconds +79.70 % in 132 seconds +89.47 % in 143 seconds + 0.75 % in 4 seconds + 3.01 % in 19 seconds + 3.76 % in 29 seconds + 6.02 % in 41 seconds + 9.77 % in 51 seconds +14.29 % in 62 seconds +21.80 % in 73 seconds +30.08 % in 83 seconds +39.10 % in 93 seconds +49.62 % in 104 seconds +60.15 % in 114 seconds +69.92 % in 124 seconds +79.70 % in 134 seconds +88.72 % in 144 seconds + 0.00 % in 19 seconds + 0.00 % in 34 seconds + 0.01 % in 44 seconds + 0.02 % in 55 seconds + 0.04 % in 72 seconds + 0.05 % in 83 seconds + 0.08 % in 94 seconds + 0.08 % in 104 seconds + 0.11 % in 114 seconds + 0.13 % in 124 seconds + 0.13 % in 134 seconds + 0.17 % in 144 seconds + 0.20 % in 154 seconds + 0.21 % in 166 seconds + 0.25 % in 176 seconds + 0.28 % in 186 seconds + 0.28 % in 196 seconds + 0.30 % in 206 seconds + 0.36 % in 216 seconds + 0.37 % in 226 seconds + 0.40 % in 236 seconds + 0.43 % in 247 seconds + 0.46 % in 257 seconds + 0.48 % in 267 seconds + 0.51 % in 277 seconds + 0.53 % in 287 seconds + 0.54 % in 297 seconds + 0.56 % in 307 seconds + 0.58 % in 317 seconds + 0.62 % in 327 seconds + 0.63 % in 337 seconds + 0.66 % in 347 seconds + 0.70 % in 357 seconds + 0.72 % in 367 seconds + 0.73 % in 377 seconds + 0.76 % in 387 seconds + 0.79 % in 397 seconds + 0.80 % in 407 seconds + 0.82 % in 417 seconds + 0.86 % in 428 seconds + 0.89 % in 438 seconds + 0.91 % in 448 seconds + 0.94 % in 458 seconds + 0.97 % in 468 seconds + 0.98 % in 486 seconds + 1.00 % in 496 seconds + 1.04 % in 507 seconds + 1.06 % in 517 seconds + 1.10 % in 527 seconds + 1.12 % in 538 seconds + 1.14 % in 548 seconds + 1.17 % in 558 seconds + 1.21 % in 568 seconds + 1.22 % in 578 seconds + 1.23 % in 588 seconds + 1.27 % in 599 seconds + 1.31 % in 609 seconds + 1.32 % in 621 seconds + 1.35 % in 631 seconds + 1.39 % in 641 seconds + 1.40 % in 651 seconds + 1.42 % in 661 seconds + 1.45 % in 671 seconds + 1.47 % in 681 seconds + 1.49 % in 691 seconds + 1.51 % in 701 seconds + 1.54 % in 711 seconds + 1.56 % in 721 seconds + 1.58 % in 731 seconds + 1.61 % in 741 seconds + 1.64 % in 751 seconds + 1.66 % in 761 seconds + 1.67 % in 771 seconds + 1.69 % in 781 seconds + 1.73 % in 791 seconds + 1.75 % in 801 seconds + 1.77 % in 811 seconds + 1.80 % in 821 seconds + 1.82 % in 831 seconds + 1.84 % in 841 seconds + 1.86 % in 851 seconds + 1.88 % in 862 seconds + 1.90 % in 872 seconds + 1.92 % in 882 seconds + 1.95 % in 892 seconds + 1.98 % in 903 seconds + 2.00 % in 913 seconds + 2.02 % in 923 seconds + 2.06 % in 933 seconds + 2.08 % in 945 seconds + 2.10 % in 957 seconds + 2.12 % in 967 seconds + 2.16 % in 977 seconds + 2.17 % in 988 seconds + 2.20 % in 998 seconds + 2.24 % in 1008 seconds + 2.25 % in 1018 seconds + 2.26 % in 1029 seconds + 2.29 % in 1039 seconds + 2.32 % in 1050 seconds + 2.33 % in 1060 seconds + 2.34 % in 1070 seconds + 2.36 % in 1080 seconds + 2.38 % in 1090 seconds + 2.39 % in 1100 seconds + 2.41 % in 1110 seconds + 2.43 % in 1120 seconds + 2.46 % in 1130 seconds + 2.48 % in 1141 seconds + 2.51 % in 1151 seconds + 2.52 % in 1161 seconds + 2.54 % in 1171 seconds + 2.56 % in 1181 seconds + 2.58 % in 1191 seconds + 2.60 % in 1201 seconds + 2.60 % in 1211 seconds + 2.63 % in 1221 seconds + 2.66 % in 1231 seconds + 2.68 % in 1241 seconds + 2.69 % in 1252 seconds + 2.73 % in 1262 seconds + 2.75 % in 1272 seconds + 2.76 % in 1282 seconds + 2.77 % in 1292 seconds + 2.80 % in 1302 seconds + 2.82 % 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59 seconds + 3.41 % in 82 seconds + 3.79 % in 105 seconds + 4.17 % in 128 seconds + 4.55 % in 138 seconds + 5.68 % in 150 seconds + 6.82 % in 163 seconds + 7.95 % in 175 seconds + 9.09 % in 188 seconds +10.61 % in 199 seconds +11.74 % in 209 seconds +13.26 % in 219 seconds +14.39 % in 229 seconds +16.29 % in 239 seconds +18.56 % in 250 seconds +19.70 % in 261 seconds +21.97 % in 271 seconds +24.62 % in 283 seconds +26.89 % in 293 seconds +28.41 % in 304 seconds +31.06 % in 315 seconds +33.71 % in 325 seconds +35.98 % in 335 seconds +39.02 % in 345 seconds +41.67 % in 357 seconds +44.32 % in 368 seconds +47.35 % in 378 seconds +50.38 % in 390 seconds +53.03 % in 401 seconds +56.06 % in 411 seconds +58.33 % in 421 seconds +60.98 % in 431 seconds +64.02 % in 441 seconds +67.05 % in 453 seconds +70.83 % in 463 seconds +73.48 % in 473 seconds +76.14 % in 483 seconds +78.79 % in 494 seconds +81.82 % in 504 seconds +84.47 % in 515 seconds +87.50 % in 525 seconds +90.53 % in 535 seconds +92.80 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in 1606 seconds + 4.10 % in 1730 seconds + 4.19 % in 1853 seconds + 4.29 % in 1977 seconds + 4.38 % in 2101 seconds + 4.48 % in 2222 seconds + 4.57 % in 2345 seconds + 4.67 % in 2467 seconds + 4.76 % in 2512 seconds + 4.86 % in 2523 seconds + 5.05 % in 2537 seconds + 5.14 % in 2569 seconds + 5.24 % in 2600 seconds + 5.52 % in 2627 seconds + 5.62 % in 2656 seconds + 5.71 % in 2666 seconds + 5.90 % in 2702 seconds + 6.00 % in 2714 seconds + 6.10 % in 2726 seconds + 6.29 % in 2751 seconds + 6.38 % in 2768 seconds + 6.48 % in 2781 seconds + 6.57 % in 2803 seconds + 6.67 % in 2825 seconds + 6.76 % in 2848 seconds + 6.86 % in 2864 seconds + 7.14 % in 2898 seconds + 7.24 % in 2916 seconds + 7.52 % in 2949 seconds + 7.62 % in 2977 seconds + 7.81 % in 2993 seconds + 7.90 % in 3013 seconds + 8.00 % in 3024 seconds + 8.10 % in 3036 seconds + 8.19 % in 3054 seconds + 8.29 % in 3071 seconds + 8.38 % in 3090 seconds + 8.48 % in 3110 seconds + 8.57 % in 3132 seconds + 8.67 % in 3143 seconds + 8.95 % in 3155 seconds + 9.24 % in 3188 seconds + 9.43 % in 3199 seconds + 9.52 % in 3225 seconds + 9.62 % in 3238 seconds + 9.81 % in 3268 seconds + 9.90 % in 3279 seconds +10.00 % in 3289 seconds +10.19 % in 3317 seconds diff --git a/tetrazine/cc-pvdz/tetrazine.fci.out b/tetrazine/cc-pvdz/tetrazine.fci.out index 9c0c886..1b1d98c 100644 --- a/tetrazine/cc-pvdz/tetrazine.fci.out +++ b/tetrazine/cc-pvdz/tetrazine.fci.out @@ -3986,3 +3986,243 @@ Iter Energy S^2 Residual 3 -295.3843165652 0.006044 0.779E-06 4 -295.3843176822 0.006057 0.363E-07 5 -295.3843177877 0.006064 0.142E-07 + 6 -295.3843178172 0.006067 0.266E-08 + 7 -295.3843178247 0.006068 0.491E-09 + 8 -295.3843178260 0.006069 0.850E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 18.722435 GB ] [ VIRT MEM : 28.833370 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18073.614319 s ] [ CPU TIME: 1265095.080022 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 9.503799 GB ] [ VIRT MEM : 16.800152 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18074.526232 s ] [ CPU TIME: 1265101.996466 s ] <<<<< .. + +* Energy of state 1 -295.3843178260325 +* S^2 of state 1 0.6068525191629725E-02 +* Saved determinants 10485760 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 8.037949 GB ] [ VIRT MEM : 13.166046 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18218.492956 s ] [ CPU TIME: 1266855.886236 s ] <<<<< .. + +* Number of generators 10485274 + +.. >>>>> [ RES MEM : 8.037949 GB ] [ VIRT MEM : 13.166046 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18218.516018 s ] [ CPU TIME: 1266857.542820 s ] <<<<< .. + +* Number of selectors 10485274 +* Number of comb teeth 100 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -295.3843178260325 + +.. >>>>> [ RES MEM : 9.091343 GB ] [ VIRT MEM : 14.220257 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18225.267886 s ] [ CPU TIME: 1267192.086892 s ] <<<<< .. + +* Number of generators 10485274 + +.. >>>>> [ RES MEM : 9.091343 GB ] [ VIRT MEM : 14.220257 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18225.289882 s ] [ CPU TIME: 1267192.108775 s ] <<<<< .. + +* Number of selectors 10485274 +* Number of comb teeth 100 +* pt2_n_tasks_max 870 +* Number of tasks 12044031 +* Number of fragmented tasks 23802 +* Number of threads for PT2 72 +* Memory (Gb) 25.53442908070981 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -295.5333252638 0.177E-02 0.9464674465 0.0253765956 1211.9346 + 4 -295.5323639097 0.145E-02 0.9362016839 0.0253311922 1434.8227 + 5 -295.5320837135 0.114E-02 0.9320816313 0.0253439655 1653.8100 + 6 -295.5331137195 0.142E-02 0.9379583016 0.0255145087 1945.4685 + 7 -295.5329417081 0.120E-02 0.9391880051 0.0254169622 2162.3140 + 8 -295.5324520819 0.109E-02 0.9333006016 0.0254240130 2373.0597 + 9 -295.5319790609 0.107E-02 0.9310732475 0.0253264040 2650.3145 + 10 -295.5307249445 0.159E-02 0.9231534112 0.0251232725 2755.2252 + 11 -295.5307184013 0.143E-02 0.9239727724 0.0250952570 2826.1066 + 12 -295.5303874598 0.135E-02 0.9216490205 0.0250497204 3062.0377 + 13 -295.5301313683 0.126E-02 0.9205520227 0.0249977983 3275.7166 + 14 -295.5300054071 0.117E-02 0.9193942493 0.0249805128 3464.5061 + 15 -295.5304704694 0.122E-02 0.9239190604 0.0250134157 3683.7222 + 17 -295.5309523218 0.112E-02 0.9284166594 0.0250602095 3751.3245 + 18 -295.5305004451 0.115E-02 0.9232705976 0.0250436090 3944.5156 + 19 -295.5304739924 0.107E-02 0.9234390324 0.0250209689 4109.7016 + 20 -295.5302469381 0.104E-02 0.9222555247 0.0249833170 4393.5276 + 22 -295.5304313180 0.982E-03 0.9229107166 0.0250240839 4536.9317 + 23 -295.5302889916 0.948E-03 0.9224056111 0.0249905688 4607.9678 + 24 -295.5302678141 0.879E-03 0.9228129878 0.0249767520 4774.2517 + 25 -295.5300173137 0.880E-03 0.9210033446 0.0249433303 4882.7656 + 27 -295.5300710597 0.814E-03 0.9221215320 0.0249374631 5140.7377 + 28 -295.5301440512 0.788E-03 0.9233717300 0.0249288583 5346.3741 + 29 -295.5299774777 0.778E-03 0.9226313707 0.0248910387 5522.7406 + 30 -295.5299547517 0.752E-03 0.9221508977 0.0248926765 5700.6070 + 31 -295.5299664308 0.727E-03 0.9223003981 0.0248939285 5786.8799 + 32 -295.5298750476 0.710E-03 0.9215667852 0.0248820407 5954.3645 + 33 -295.5299111111 0.685E-03 0.9229874828 0.0248531254 6037.4983 + 34 -295.5298275885 0.670E-03 0.9223187063 0.0248450445 6244.8416 + 35 -295.5298575579 0.651E-03 0.9219574609 0.0248643195 6300.1408 + 36 -295.5297231445 0.647E-03 0.9209807429 0.0248475334 6446.8956 + 37 -295.5297321005 0.625E-03 0.9208718196 0.0248528816 6499.1267 + 39 -295.5296334617 0.596E-03 0.9203583981 0.0248293464 6600.1116 + 40 -295.5296852867 0.584E-03 0.9209719995 0.0248327252 6697.9716 + 41 -295.5295162917 0.594E-03 0.9200776109 0.0247983464 6876.2716 + 42 -295.5294252885 0.587E-03 0.9195408052 0.0247820243 7079.9242 + 43 -295.5292203551 0.611E-03 0.9183227809 0.0247450317 7196.6576 + 44 -295.5292736893 0.599E-03 0.9186492527 0.0247566290 7238.9467 + 45 -295.5292349024 0.587E-03 0.9186821113 0.0247419105 7356.0197 + 47 -295.5291019690 0.574E-03 0.9182707425 0.0247068929 7541.5533 + 48 -295.5290757667 0.562E-03 0.9179617188 0.0247044881 7604.8757 + 49 -295.5291433172 0.555E-03 0.9183313684 0.0247196899 7640.2117 + 50 -295.5291722500 0.544E-03 0.9182652599 0.0247293530 7790.3466 + 51 -295.5292019687 0.534E-03 0.9182496347 0.0247390696 7905.1529 + 52 -295.5291984512 0.524E-03 0.9182899499 0.0247378208 7969.2106 + 53 -295.5292118409 0.514E-03 0.9185562628 0.0247380631 7983.9384 + 54 -295.5292332387 0.505E-03 0.9186776682 0.0247420321 8093.0478 + 55 -295.5290643107 0.524E-03 0.9173463416 0.0247206004 8191.7809 + 58 -295.5291288877 0.500E-03 0.9178422064 0.0247321714 8352.5796 + 60 -295.5292136127 0.515E-03 0.9187709035 0.0247365199 8420.5616 + 61 -295.5292451707 0.507E-03 0.9189188890 0.0247448235 8469.5386 + 63 -295.5293684056 0.490E-03 0.9197886259 0.0247649549 8646.4657 + 67 -295.5293567706 0.464E-03 0.9201241469 0.0247554010 8745.9148 + 68 -295.5294115130 0.460E-03 0.9204095365 0.0247651197 8805.9766 + 69 -295.5294995040 0.462E-03 0.9209528371 0.0247791070 8932.6238 + 70 -295.5295550774 0.449E-03 0.9212209848 0.0247897967 9003.6187 + 71 -295.5294960296 0.446E-03 0.9206957248 0.0247842575 9037.3207 + 72 -295.5294563562 0.442E-03 0.9204290907 0.0247781966 9147.0469 + 74 -295.5294118640 0.433E-03 0.9198285489 0.0247772843 9275.4820 + 75 -295.5293811684 0.428E-03 0.9196724012 0.0247719657 9283.3659 + 77 -295.5293642088 0.420E-03 0.9192918467 0.0247746597 9467.0007 + 78 -295.5293262672 0.416E-03 0.9190210305 0.0247688664 9609.3226 + 80 -295.5293716453 0.404E-03 0.9191137498 0.0247807340 9704.1228 + 81 -295.5293675958 0.399E-03 0.9190781721 0.0247804930 9717.4405 + 82 -295.5293508119 0.394E-03 0.9192199223 0.0247724406 9777.2357 + 83 -295.5293262436 0.390E-03 0.9189911093 0.0247688958 9846.0747 + 84 -295.5292910775 0.387E-03 0.9188037022 0.0247623244 9895.8966 + 85 -295.5292834545 0.383E-03 0.9187033570 0.0247618235 9942.0900 + 86 -295.5292879022 0.378E-03 0.9188027381 0.0247616914 10052.8486 + 87 -295.5292675558 0.374E-03 0.9186543741 0.0247579501 10153.8507 + 89 -295.5293157233 0.370E-03 0.9189985848 0.0247656719 10220.1526 + 91 -295.5292919626 0.380E-03 0.9186698903 0.0247684292 10367.0714 + 93 -295.5292613009 0.373E-03 0.9181787839 0.0247695953 10406.7013 + 95 -295.5292585173 0.366E-03 0.9182853546 0.0247673669 10441.4864 + 96 -295.5292872481 0.364E-03 0.9186941677 0.0247676604 10586.1216 + 97 -295.5292351183 0.364E-03 0.9184750445 0.0247558869 10630.9017 + 100 -295.5292324794 0.354E-03 0.9182884291 0.0247584120 10656.3606 + 101 -295.5292327711 0.351E-03 0.9183624340 0.0247577889 10750.7293 + 103 -295.5292092937 0.345E-03 0.9181099048 0.0247561117 10892.9517 + 104 -295.5292082177 0.342E-03 0.9179787840 0.0247587887 10965.8456 + 105 -295.5292644334 0.343E-03 0.9182782351 0.0247685848 11134.6796 + 110 -295.5293056915 0.331E-03 0.9189156170 0.0247659004 11189.9956 + 111 -295.5293207376 0.328E-03 0.9189360514 0.0247701964 11235.8901 + 112 -295.5293272906 0.326E-03 0.9189171257 0.0247720522 11309.0567 + 113 -295.5293835101 0.328E-03 0.9192631051 0.0247821095 11350.0826 + 114 -295.5293807256 0.325E-03 0.9193280346 0.0247803255 11377.0967 + 115 -295.5293451489 0.324E-03 0.9190765308 0.0247746797 11457.1689 + 118 -295.5292733095 0.318E-03 0.9185866648 0.0247638332 11498.1838 + 119 -295.5292441307 0.317E-03 0.9183093218 0.0247610314 11548.3857 + 120 -295.5292535804 0.314E-03 0.9183189146 0.0247633385 11695.2216 + 122 -295.5292600568 0.309E-03 0.9184206169 0.0247631593 11729.1843 + 123 -295.5292456090 0.307E-03 0.9182263942 0.0247624025 11838.5112 + 124 -295.5291862686 0.311E-03 0.9177852103 0.0247541553 11961.8817 + 126 -295.5292034170 0.306E-03 0.9178428439 0.0247576917 12111.7518 + 128 -295.5291904111 0.301E-03 0.9176746167 0.0247579556 12136.5942 + 129 -295.5291893024 0.302E-03 0.9178450903 0.0247531910 12137.9247 + 131 -295.5291500440 0.300E-03 0.9176597482 0.0247452657 12244.1336 + 132 -295.5291553480 0.298E-03 0.9177886734 0.0247439840 12277.8989 + 133 -295.5291531621 0.296E-03 0.9176734319 0.0247452275 12321.9724 + 134 -295.5291423108 0.294E-03 0.9176422108 0.0247426562 12335.3860 + 136 -295.5291330921 0.290E-03 0.9176982624 0.0247387048 12394.8918 + 137 -295.5291500689 0.288E-03 0.9178538480 0.0247404660 12487.4211 + 138 -295.5291789818 0.288E-03 0.9181049479 0.0247441577 12523.0331 + 139 -295.5291744526 0.286E-03 0.9180368860 0.0247439599 12531.4839 + 140 -295.5291948295 0.284E-03 0.9182059276 0.0247471198 12541.1413 + 141 -295.5291054866 0.277E-03 0.9175465639 0.0247339560 12559.5145 + 142 -295.5290854171 0.276E-03 0.9173837579 0.0247309917 12613.3303 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 10.885880 GB ] [ VIRT MEM : 16.568336 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30874.024946 s ] [ CPU TIME: 2167813.215180 s ] <<<<< .. + +* Number of generators 10485274 + +.. >>>>> [ RES MEM : 10.885880 GB ] [ VIRT MEM : 16.568336 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30874.048123 s ] [ CPU TIME: 2167813.237531 s ] <<<<< .. + +* Number of selectors 10485274 +* Number of comb teeth 100 +* pt2_n_tasks_max 870 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +Summary at N_det = 10485760 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -295.38431783 +# PT2 -0.14476759 0.00027624 +# rPT2 -0.14127375 0.00026957 +# +# E+PT2 -295.52908542 0.00027624 +# E+rPT2 -295.52559158 0.00026957 +# ============ ============================= + + N_det = 10485760 + N_states = 1 + + * State 1 + < S^2 > = 6.068525191629725E-003 + E = -295.384317826032 + Variance = 0.917383757948706 + PT norm = 0.157260903329268 + PT2 = -0.144767591114639 + rPT2 = -0.141273751145383 + E+PT2 = -295.529085417147 +/- 2.762354379110775E-004 + E+rPT2 = -295.525591577178 +/- 2.695687357406009E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.857674810953 + Ven = -1115.44978190875 + Vee = 312.309058188368 + Vecp = 0.000000000000000E+000 + T = 294.898731083397 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1419 -295.66581278 + -0.1432 -295.56736564 + -0.1440 -295.58479765 + -0.1463 -295.58448430 + -0.1505 -295.58175912 + -0.1591 -295.58307571 + -0.1862 -295.57131149 + =========== =================== + +Wall time: 8:34:58 + diff --git a/tetrazine/cc-pvdz/tetrazine.natorb.out b/tetrazine/cc-pvdz/tetrazine.natorb.out new file mode 100644 index 0000000..2f64a28 --- /dev/null +++ b/tetrazine/cc-pvdz/tetrazine.natorb.out @@ -0,0 +1,219 @@ +Date: 16/11/2020 17:49:56 +=============== +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 : tetrazine + + +Task server running : tcp://172.28.1.42:41279 +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.008991 GB ] [ VIRT MEM : 0.137955 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.050118 s ] [ CPU TIME: 0.022676 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.009190 GB ] [ VIRT MEM : 0.137955 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.052499 s ] [ CPU TIME: 0.023231 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.009190 GB ] [ VIRT MEM : 0.137955 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.070189 s ] [ CPU TIME: 0.024430 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.009190 GB ] [ VIRT MEM : 0.137955 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.070806 s ] [ CPU TIME: 0.024866 s ] <<<<< .. + +* mo_num 94 + Read mo_occ +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011028 GB ] [ VIRT MEM : 4.857151 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.166609 s ] [ CPU TIME: 2.213111 s ] <<<<< .. + +* Number of virtual MOs 0 + Virtual MOs: + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011028 GB ] [ VIRT MEM : 4.857151 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.193917 s ] [ CPU TIME: 3.957184 s ] <<<<< .. + + Read mo_coef + * mo_label Canonical +* Number of determinants 10485760 +* Dimension of the psi arrays 10485760 +* N_int 2 + Read psi_det +* Number of unique beta determinants 1291354 +* Number of unique alpha determinants 1338708 + Read psi_coef 10485760 1 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 2.211037 GB ] [ VIRT MEM : 7.143642 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 138.823984 s ] [ CPU TIME: 3063.948095 s ] <<<<< .. + +* Number of active MOs 88 +* Number of core MOs 6 +* Number of inactive MOs 0 + Core MOs: + 1 2 3 4 5 6 + 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 + Core, Inactive and Active MOs: + 1 2 3 4 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 81 82 83 84 + 85 86 87 88 89 90 + 91 92 93 94 + +.. >>>>> [ RES MEM : 2.211243 GB ] [ VIRT MEM : 7.143642 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 138.827989 s ] [ CPU TIME: 3064.233793 s ] <<<<< .. + +MOs are now **Natural** + +Eigenvalues +----------- + +======== ================ ================ + MO Eigenvalue Cumulative +======== ================ ================ + 1 2.0000000000 2.0000000000 + 2 2.0000000000 4.0000000000 + 3 2.0000000000 6.0000000000 + 4 2.0000000000 8.0000000000 + 5 2.0000000000 10.0000000000 + 6 2.0000000000 12.0000000000 + 7 1.9894181570 13.9894181570 + 8 1.9879473294 15.9773654864 + 9 1.9865593365 17.9639248229 + 10 1.9827637923 19.9466886151 + 11 1.9824762962 21.9291649113 + 12 1.9817645978 23.9109295091 + 13 1.9786351579 25.8895646670 + 14 1.9770092781 27.8665739451 + 15 1.9766159986 29.8431899437 + 16 1.9730299386 31.8162198823 + 17 1.9718285538 33.7880484362 + 18 1.9714072770 35.7594557132 + 19 1.9659806986 37.7254364118 + 20 1.9277487655 39.6531851773 + 21 1.9193281482 41.5725133255 + 22 0.0861482901 41.6586616156 + 23 0.0531747565 41.7118363721 + 24 0.0267567693 41.7385931415 + 25 0.0208227609 41.7594159024 + 26 0.0201208928 41.7795367952 + 27 0.0183635777 41.7979003729 + 28 0.0163861415 41.8142865143 + 29 0.0151843934 41.8294709078 + 30 0.0121182095 41.8415891172 + 31 0.0114450060 41.8530341232 + 32 0.0095453491 41.8625794723 + 33 0.0075123736 41.8700918458 + 34 0.0074599400 41.8775517858 + 35 0.0066391439 41.8841909297 + 36 0.0060228510 41.8902137807 + 37 0.0057065831 41.8959203638 + 38 0.0056813121 41.9016016759 + 39 0.0049351294 41.9065368053 + 40 0.0048325927 41.9113693980 + 41 0.0043565088 41.9157259068 + 42 0.0042729276 41.9199988344 + 43 0.0041521970 41.9241510314 + 44 0.0039921746 41.9281432059 + 45 0.0039846779 41.9321278838 + 46 0.0038785708 41.9360064546 + 47 0.0038263509 41.9398328055 + 48 0.0037968812 41.9436296867 + 49 0.0037885517 41.9474182384 + 50 0.0037524425 41.9511706809 + 51 0.0037221563 41.9548928371 + 52 0.0033326435 41.9582254806 + 53 0.0029542527 41.9611797333 + 54 0.0026469920 41.9638267253 + 55 0.0023817987 41.9662085240 + 56 0.0021886269 41.9683971509 + 57 0.0019976589 41.9703948097 + 58 0.0019201509 41.9723149607 + 59 0.0018605716 41.9741755323 + 60 0.0017615931 41.9759371254 + 61 0.0017414087 41.9776785341 + 62 0.0015830458 41.9792615799 + 63 0.0015805622 41.9808421421 + 64 0.0014157397 41.9822578818 + 65 0.0013566096 41.9836144914 + 66 0.0012212515 41.9848357429 + 67 0.0011692645 41.9860050074 + 68 0.0010989966 41.9871040040 + 69 0.0010407463 41.9881447503 + 70 0.0010222960 41.9891670463 + 71 0.0009791423 41.9901461886 + 72 0.0009382590 41.9910844476 + 73 0.0008612036 41.9919456512 + 74 0.0008263819 41.9927720331 + 75 0.0007871432 41.9935591763 + 76 0.0007462911 41.9943054674 + 77 0.0007062925 41.9950117599 + 78 0.0006174906 41.9956292505 + 79 0.0005288458 41.9961580962 + 80 0.0004859691 41.9966440653 + 81 0.0004521635 41.9970962288 + 82 0.0004350971 41.9975313259 + 83 0.0003778767 41.9979092026 + 84 0.0003472370 41.9982564396 + 85 0.0003034233 41.9985598629 + 86 0.0002882683 41.9988481312 + 87 0.0001946514 41.9990427826 + 88 0.0001881468 41.9992309294 + 89 0.0001657421 41.9993966715 + 90 0.0001648233 41.9995614948 + 91 0.0001417577 41.9997032525 + 92 0.0001201733 41.9998234258 + 93 0.0000982742 41.9999217000 + 94 0.0000783000 42.0000000000 +======== ================ ================ + + +.. >>>>> [ RES MEM : 2.215870 GB ] [ VIRT MEM : 7.225883 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 138.852294 s ] [ CPU TIME: 3065.954407 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_md5 ] <<<<< .. + +.. >>>>> [ RES MEM : 2.215870 GB ] [ VIRT MEM : 7.225883 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 138.853388 s ] [ CPU TIME: 3066.031876 s ] <<<<< .. + +* Saved determinants 1 +Wall time: 0:02:31 + diff --git a/tetrazine/cc-pvdz/tetrazine.nofci.out b/tetrazine/cc-pvdz/tetrazine.nofci.out new file mode 100644 index 0000000..d73bc20 --- /dev/null +++ b/tetrazine/cc-pvdz/tetrazine.nofci.out @@ -0,0 +1,4511 @@ +Date: 16/11/2020 17:52:27 +=============== +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 : tetrazine + + +Task server running : tcp://172.28.1.42:41279 +* mo_num 94 +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.010891 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.038978 s ] [ CPU TIME: 4.985893 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.010891 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.076278 s ] [ CPU TIME: 7.469004 s ] <<<<< .. + +* N_int 2 + MO map initialized: 9970345 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011101 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.120274 s ] [ CPU TIME: 10.475125 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011101 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.122820 s ] [ CPU TIME: 10.648539 s ] <<<<< .. + + AO map initialized : 12753775 +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011353 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.127421 s ] [ CPU TIME: 10.947622 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011383 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.130966 s ] [ CPU TIME: 11.181301 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011421 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.135341 s ] [ CPU TIME: 11.453927 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011467 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.139471 s ] [ CPU TIME: 11.694269 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011646 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.143242 s ] [ CPU TIME: 11.945666 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011646 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.144552 s ] [ CPU TIME: 12.035221 s ] <<<<< .. + + Providing the AO integrals +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.013115 GB ] [ VIRT MEM : 5.002674 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.228383 s ] [ CPU TIME: 17.150914 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.013260 GB ] [ VIRT MEM : 5.002674 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.232043 s ] [ CPU TIME: 17.394997 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.013279 GB ] [ VIRT MEM : 5.002674 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.235758 s ] [ CPU TIME: 17.642298 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.013283 GB ] [ VIRT MEM : 5.002674 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.238738 s ] [ CPU TIME: 17.840829 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 0.000000 1.260543 +C 6.000000 0.000000 0.000000 -1.260543 +N 7.000000 1.194211 0.000000 0.661330 +N 7.000000 -1.194211 0.000000 0.661330 +N 7.000000 1.194211 0.000000 -0.661330 +N 7.000000 -1.194211 0.000000 -0.661330 +H 1.000000 0.000000 0.000000 2.338174 +H 1.000000 0.000000 0.000000 -2.338174 +================ ============ ============ ============ ============ + + Sorting the map + AO integrals provided: + Size of AO map : 73.3387241363525 MB + Number of AO integrals : 6519315 + cpu time : 342.802316000000 s + wall time : 5.33690190315247 s ( x 64.2324558743546 ) + + AO -> MO integrals transformation + --------------------------------- + + Read mo_coef +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.096706 GB ] [ VIRT MEM : 5.145489 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.503733 s ] [ CPU TIME: 355.248061 s ] <<<<< .. + + Buffers : 29.37022 MB / core + 10.00000 % in 3.44375300407410 s 104.459167480469 MB + Molecular integrals provided: + Size of MO map 104.339786529541 MB + Number of MO integrals: 5334370 + cpu time : 296.093863000000 s + wall time : 4.52125501632690 s ( x 65.4893081524405 ) +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.685707 GB ] [ VIRT MEM : 5.805973 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.019404 s ] [ CPU TIME: 652.080530 s ] <<<<< .. + + * mo_label Natural +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.685707 GB ] [ VIRT MEM : 5.805973 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.021627 s ] [ CPU TIME: 652.236431 s ] <<<<< .. + +* Number of determinants 1 +* Dimension of the psi arrays 100000 + Read psi_coef 1 1 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.686569 GB ] [ VIRT MEM : 5.805973 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.057285 s ] [ CPU TIME: 654.729542 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.686569 GB ] [ VIRT MEM : 5.805973 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.058124 s ] [ CPU TIME: 654.789019 s ] <<<<< .. + + Read psi_det +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.689590 GB ] [ VIRT MEM : 5.808960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.081162 s ] [ CPU TIME: 656.419431 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.689663 GB ] [ VIRT MEM : 5.808960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.181863 s ] [ CPU TIME: 663.529374 s ] <<<<< .. + +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 0.689663 GB ] [ VIRT MEM : 5.808960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.182658 s ] [ CPU TIME: 663.586329 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.689663 GB ] [ VIRT MEM : 5.811947 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.183905 s ] [ CPU TIME: 663.666366 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 0.703922 GB ] [ VIRT MEM : 5.835407 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.186492 s ] [ CPU TIME: 663.847029 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.703922 GB ] [ VIRT MEM : 5.835407 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.187257 s ] [ CPU TIME: 663.901674 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 0.703922 GB ] [ VIRT MEM : 5.835407 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.357230 s ] [ CPU TIME: 675.939742 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 0.703922 GB ] [ VIRT MEM : 5.835407 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.358022 s ] [ CPU TIME: 675.996350 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 1.398846 GB ] [ VIRT MEM : 7.722805 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.742841 s ] [ CPU TIME: 701.804666 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 1.398846 GB ] [ VIRT MEM : 7.722805 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.768930 s ] [ CPU TIME: 702.352328 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.402374 GB ] [ VIRT MEM : 7.789024 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.783163 s ] [ CPU TIME: 703.265124 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.402374 GB ] [ VIRT MEM : 7.789024 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.784011 s ] [ CPU TIME: 703.324685 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 1.403759 GB ] [ VIRT MEM : 7.789024 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.795678 s ] [ CPU TIME: 703.769629 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 1.403759 GB ] [ VIRT MEM : 7.789024 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.803674 s ] [ CPU TIME: 704.335805 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 1.403934 GB ] [ VIRT MEM : 7.789024 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.809148 s ] [ CPU TIME: 704.723402 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.403934 GB ] [ VIRT MEM : 7.789024 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.809958 s ] [ CPU TIME: 704.780545 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.403934 GB ] [ VIRT MEM : 7.789024 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.811363 s ] [ CPU TIME: 704.880043 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 1.403934 GB ] [ VIRT MEM : 7.789024 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.812220 s ] [ CPU TIME: 704.940671 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.403934 GB ] [ VIRT MEM : 7.789024 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.812577 s ] [ CPU TIME: 704.966234 s ] <<<<< .. + +* Nuclear repulsion energy 212.8576748109533 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.403934 GB ] [ VIRT MEM : 7.789024 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.813444 s ] [ CPU TIME: 705.027220 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.409046 GB ] [ VIRT MEM : 7.792011 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.822395 s ] [ CPU TIME: 705.660795 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 1.409046 GB ] [ VIRT MEM : 7.792011 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.823143 s ] [ CPU TIME: 705.713775 s ] <<<<< .. + +* Target maximum memory (GB) 2000 +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.409046 GB ] [ VIRT MEM : 7.792011 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.824146 s ] [ CPU TIME: 705.784825 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.409863 GB ] [ VIRT MEM : 7.792011 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.837258 s ] [ CPU TIME: 706.712602 s ] <<<<< .. + +* Energy of state 1 -294.6135346177360 +* S^2 of state 1 0.000000000000000 +* Saved determinants 1 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 1 +* Number of unique alpha determinants 1 +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 1.409973 GB ] [ VIRT MEM : 7.795265 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.985628 s ] [ CPU TIME: 717.213931 s ] <<<<< .. + + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 1.409973 GB ] [ VIRT MEM : 7.795265 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.986526 s ] [ CPU TIME: 717.278235 s ] <<<<< .. + +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 1.410191 GB ] [ VIRT MEM : 7.798252 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.987542 s ] [ CPU TIME: 717.350360 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.410191 GB ] [ VIRT MEM : 7.798252 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.987922 s ] [ CPU TIME: 717.377173 s ] <<<<< .. + +* Number of generators 1 + +.. >>>>> [ RES MEM : 1.410191 GB ] [ VIRT MEM : 7.798252 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.988304 s ] [ CPU TIME: 717.405186 s ] <<<<< .. + +* Number of selectors 1 +* Number of comb teeth 1 +* Number of core MOs 6 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -294.6135346177360 +* Estimated memory/thread (Gb) 0.1490116119384766E-06 +* Number of virtual MOs 0 +* Number of active MOs 88 + 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 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.413109 GB ] [ VIRT MEM : 7.808979 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.020428 s ] [ CPU TIME: 719.058344 s ] <<<<< .. + +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 1.413345 GB ] [ VIRT MEM : 7.808979 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.562373 s ] [ CPU TIME: 732.001066 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.413345 GB ] [ VIRT MEM : 7.808979 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.569515 s ] [ CPU TIME: 732.487722 s ] <<<<< .. + +* Number of generators 1 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Saved determinants 5 +* Number of unique beta determinants 4 +* Number of unique alpha determinants 5 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.413387 GB ] [ VIRT MEM : 7.808983 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.610658 s ] [ CPU TIME: 735.359524 s ] <<<<< .. + +* Number of selectors 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio -0.2974199529008938E-02 + +Summary at N_det = 5 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -294.61353462 +# PT2 -1.20124479 0.00000000 +# rPT2 -0.74474657 0.00000000 +# +# E+PT2 -295.81477940 0.00000000 +# E+rPT2 -295.35828119 0.00000000 +# ============ ============================= + + N_det = 5 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -294.613534617736 + Variance = 3.06810142527462 + PT norm = 0.782916215220665 + PT2 = -1.20124478563527 + rPT2 = -0.744746567823394 + E+PT2 = -295.814779403371 +/- 0.000000000000000E+000 + E+rPT2 = -295.358281185559 +/- 0.000000000000000E+000 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 1.413387 GB ] [ VIRT MEM : 7.808983 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.612751 s ] [ CPU TIME: 735.507535 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 = 212.857674810953 + Ven = -1115.29381965063 + Vee = 313.422235937150 + Vecp = 0.000000000000000E+000 + T = 294.400374284792 + + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.413422 GB ] [ VIRT MEM : 7.808983 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.655164 s ] [ CPU TIME: 738.485084 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.413422 GB ] [ VIRT MEM : 7.808983 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.658218 s ] [ CPU TIME: 738.693878 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.413422 GB ] [ VIRT MEM : 7.808983 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.661149 s ] [ CPU TIME: 738.892606 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.413658 GB ] [ VIRT MEM : 7.808983 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.686723 s ] [ CPU TIME: 740.668678 s ] <<<<< .. + +* Energy of state 1 -294.6488585502807 +* S^2 of state 1 0.1334539249769399E-01 +* Saved determinants 5 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 4 +* Number of unique alpha determinants 5 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.413830 GB ] [ VIRT MEM : 7.808983 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.481532 s ] [ CPU TIME: 763.445366 s ] <<<<< .. + +* Number of generators 5 + +.. >>>>> [ RES MEM : 1.413830 GB ] [ VIRT MEM : 7.808983 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.481925 s ] [ CPU TIME: 763.473178 s ] <<<<< .. + +* Number of selectors 5 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -294.6488585502807 + +.. >>>>> [ RES MEM : 1.417351 GB ] [ VIRT MEM : 7.811970 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.489052 s ] [ CPU TIME: 763.978094 s ] <<<<< .. + +* Number of generators 5 + +.. >>>>> [ RES MEM : 1.417351 GB ] [ VIRT MEM : 7.811970 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.489450 s ] [ CPU TIME: 764.006645 s ] <<<<< .. + +* Number of selectors 5 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 5 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.4830987565219403E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 4 -295.7540661632 0.00 3.0024829959 0.4953559107 0.3553 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.420250 GB ] [ VIRT MEM : 7.814240 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.886072 s ] [ CPU TIME: 780.933229 s ] <<<<< .. + +* Number of generators 5 + +.. >>>>> [ RES MEM : 1.420250 GB ] [ VIRT MEM : 7.814240 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.886457 s ] [ CPU TIME: 780.960812 s ] <<<<< .. + +* Number of selectors 5 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.4288409408109844E-01 + +Summary at N_det = 5 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -294.64885855 +# PT2 -1.10520761 0.00000000 +# rPT2 -0.73909335 0.00000000 +# +# E+PT2 -295.75406616 0.00000000 +# E+rPT2 -295.38795190 0.00000000 +# ============ ============================= + + N_det = 5 + N_states = 1 + + * State 1 + < S^2 > = 1.334539249769399E-002 + E = -294.648858550281 + Variance = 3.00248299585024 + PT norm = 0.703815253237745 + PT2 = -1.10520761287170 + rPT2 = -0.739093352271995 + E+PT2 = -295.754066163152 +/- 0.000000000000000E+000 + E+rPT2 = -295.387951902553 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.857674810953 + Ven = -1115.40213884297 + Vee = 313.417240239243 + Vecp = 0.000000000000000E+000 + T = 294.478365242492 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.7447 -299.26705920 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.420269 GB ] [ VIRT MEM : 7.814240 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.928037 s ] [ CPU TIME: 783.835855 s ] <<<<< .. + +* Energy of state 1 -294.6747163762726 +* S^2 of state 1 0.3060608295583658E-01 +* Saved determinants 10 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 8 +* Number of unique alpha determinants 8 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.420437 GB ] [ VIRT MEM : 7.814240 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.996417 s ] [ CPU TIME: 788.614003 s ] <<<<< .. + +* Number of generators 10 + +.. >>>>> [ RES MEM : 1.420437 GB ] [ VIRT MEM : 7.814240 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.996797 s ] [ CPU TIME: 788.641346 s ] <<<<< .. + +* Number of selectors 10 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -294.6747163762726 + +.. >>>>> [ RES MEM : 1.420437 GB ] [ VIRT MEM : 7.814240 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.001159 s ] [ CPU TIME: 788.949574 s ] <<<<< .. + +* Number of generators 10 + +.. >>>>> [ RES MEM : 1.420437 GB ] [ VIRT MEM : 7.814240 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.001535 s ] [ CPU TIME: 788.976558 s ] <<<<< .. + +* Number of selectors 10 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 10 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.4885139688849449E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 9 -295.7116592423 0.00 2.9421551464 0.4280678772 0.4016 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.420475 GB ] [ VIRT MEM : 7.814240 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.419873 s ] [ CPU TIME: 805.530837 s ] <<<<< .. + +* Number of generators 10 + +.. >>>>> [ RES MEM : 1.420475 GB ] [ VIRT MEM : 7.814240 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.420264 s ] [ CPU TIME: 805.557474 s ] <<<<< .. + +* Number of selectors 10 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.7511668481465582E-01 + +Summary at N_det = 10 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -294.67471638 +# PT2 -1.03694287 0.00000000 +# rPT2 -0.72611595 0.00000000 +# +# E+PT2 -295.71165924 0.00000000 +# E+rPT2 -295.40083233 0.00000000 +# ============ ============================= + + N_det = 10 + N_states = 1 + + * State 1 + < S^2 > = 3.060608295583658E-002 + E = -294.674716376273 + Variance = 2.94215514638539 + PT norm = 0.654268963979639 + PT2 = -1.03694286598121 + rPT2 = -0.726115951851491 + E+PT2 = -295.711659242254 +/- 0.000000000000000E+000 + E+rPT2 = -295.400832328124 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.857674810953 + Ven = -1115.48384425344 + Vee = 313.405375394216 + Vecp = 0.000000000000000E+000 + T = 294.546077671998 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.7391 -296.12152231 + -0.7447 -296.89965884 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.420517 GB ] [ VIRT MEM : 7.814240 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.504840 s ] [ CPU TIME: 811.265810 s ] <<<<< .. + +* Energy of state 1 -294.7010624883578 +* S^2 of state 1 0.7016069018855907E-01 +* Saved determinants 20 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 14 +* Number of unique alpha determinants 14 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.420612 GB ] [ VIRT MEM : 7.814240 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.567296 s ] [ CPU TIME: 815.656754 s ] <<<<< .. + +* Number of generators 20 + +.. >>>>> [ RES MEM : 1.420612 GB ] [ VIRT MEM : 7.814240 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.567684 s ] [ CPU TIME: 815.684716 s ] <<<<< .. + +* Number of selectors 20 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -294.7010624883578 + +.. >>>>> [ RES MEM : 1.420612 GB ] [ VIRT MEM : 7.814240 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.572230 s ] [ CPU TIME: 816.006276 s ] <<<<< .. + +* Number of generators 20 + +.. >>>>> [ RES MEM : 1.420612 GB ] [ VIRT MEM : 7.814240 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.572610 s ] [ CPU TIME: 816.033698 s ] <<<<< .. + +* Number of selectors 20 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 20 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.4993443936109542E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 19 -295.6769440529 0.00 2.8711074048 0.3831459990 0.3964 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.420780 GB ] [ VIRT MEM : 7.814240 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.985725 s ] [ CPU TIME: 834.752947 s ] <<<<< .. + +* Number of generators 20 + +.. >>>>> [ RES MEM : 1.420780 GB ] [ VIRT MEM : 7.814240 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.986121 s ] [ CPU TIME: 834.779389 s ] <<<<< .. + +* Number of selectors 20 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.1078802467530044 + +Summary at N_det = 20 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -294.70106249 +# PT2 -0.97588156 0.00000000 +# rPT2 -0.70555210 0.00000000 +# +# E+PT2 -295.67694405 0.00000000 +# E+rPT2 -295.40661459 0.00000000 +# ============ ============================= + + N_det = 20 + N_states = 1 + + * State 1 + < S^2 > = 7.016069018855907E-002 + E = -294.701062488358 + Variance = 2.87110740484513 + PT norm = 0.618987882779516 + PT2 = -0.975881564573177 + rPT2 = -0.705552100254830 + E+PT2 = -295.676944052931 +/- 0.000000000000000E+000 + E+rPT2 = -295.406614588613 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.857674810953 + Ven = -1115.54569055673 + Vee = 313.385821996890 + Vecp = 0.000000000000000E+000 + T = 294.601131260533 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.7261 -295.60500573 + -0.7391 -295.78297531 + -0.7447 -296.14446362 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.420929 GB ] [ VIRT MEM : 7.814240 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.028974 s ] [ CPU TIME: 837.659099 s ] <<<<< .. + +* Energy of state 1 -294.7288278899253 +* S^2 of state 1 0.4808359174642532E-01 +* Saved determinants 40 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 17 +* Number of unique alpha determinants 17 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.421005 GB ] [ VIRT MEM : 7.814240 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.267520 s ] [ CPU TIME: 853.352860 s ] <<<<< .. + +* Number of generators 40 + +.. >>>>> [ RES MEM : 1.421005 GB ] [ VIRT MEM : 7.814240 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.267905 s ] [ CPU TIME: 853.380539 s ] <<<<< .. + +* Number of selectors 40 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -294.7288278899253 + +.. >>>>> [ RES MEM : 1.421005 GB ] [ VIRT MEM : 7.814240 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.272300 s ] [ CPU TIME: 853.695940 s ] <<<<< .. + +* Number of generators 40 + +.. >>>>> [ RES MEM : 1.421005 GB ] [ VIRT MEM : 7.814240 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.272675 s ] [ CPU TIME: 853.723139 s ] <<<<< .. + +* Number of selectors 40 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 40 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.5210052430629730E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 37 -295.6514556786 0.00 2.8001873776 0.3474718626 0.4678 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.421707 GB ] [ VIRT MEM : 7.814381 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.758854 s ] [ CPU TIME: 879.461474 s ] <<<<< .. + +* Number of generators 40 + +.. >>>>> [ RES MEM : 1.421707 GB ] [ VIRT MEM : 7.814381 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.759248 s ] [ CPU TIME: 879.486024 s ] <<<<< .. + +* Number of selectors 40 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.1417466982605426 + +Summary at N_det = 40 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -294.72882789 +# PT2 -0.92262779 0.00000000 +# rPT2 -0.68471024 0.00000000 +# +# E+PT2 -295.65145568 0.00000000 +# E+rPT2 -295.41353813 0.00000000 +# ============ ============================= + + N_det = 40 + N_states = 1 + + * State 1 + < S^2 > = 4.808359174642532E-002 + E = -294.728827889925 + Variance = 2.80018737763672 + PT norm = 0.589467439822598 + PT2 = -0.922627788676692 + rPT2 = -0.684710244627229 + E+PT2 = -295.651455678602 +/- 0.000000000000000E+000 + E+rPT2 = -295.413538134553 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.857674810953 + Ven = -1115.57022154793 + Vee = 313.355343169555 + Vecp = 0.000000000000000E+000 + T = 294.628375677498 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.7056 -295.64099498 + -0.7261 -295.62351343 + -0.7391 -295.71339807 + -0.7447 -295.92702974 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.422050 GB ] [ VIRT MEM : 7.826263 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.954663 s ] [ CPU TIME: 944.558678 s ] <<<<< .. + +* Energy of state 1 -294.7598884673259 +* S^2 of state 1 0.2700729959186582E-01 +* Saved determinants 80 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 30 +* Number of unique alpha determinants 31 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.422226 GB ] [ VIRT MEM : 7.826263 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.003833 s ] [ CPU TIME: 1027.150814 s ] <<<<< .. + +* Number of generators 80 + +.. >>>>> [ RES MEM : 1.422226 GB ] [ VIRT MEM : 7.826263 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.004257 s ] [ CPU TIME: 1027.181821 s ] <<<<< .. + +* Number of selectors 80 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -294.7598884673259 + +.. >>>>> [ RES MEM : 1.422226 GB ] [ VIRT MEM : 7.826263 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.009517 s ] [ CPU TIME: 1027.558969 s ] <<<<< .. + +* Number of generators 80 + +.. >>>>> [ RES MEM : 1.422226 GB ] [ VIRT MEM : 7.826263 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.009941 s ] [ CPU TIME: 1027.589380 s ] <<<<< .. + +* Number of selectors 80 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 80 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.5643269419670105E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 75 -295.6320961106 0.00 2.7359560392 0.3133644761 0.8649 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.422955 GB ] [ VIRT MEM : 7.826263 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.893670 s ] [ CPU TIME: 1079.735553 s ] <<<<< .. + +* Number of generators 80 + +.. >>>>> [ RES MEM : 1.422955 GB ] [ VIRT MEM : 7.826263 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.894066 s ] [ CPU TIME: 1079.763569 s ] <<<<< .. + +* Number of selectors 80 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.1783432144860765 + +Summary at N_det = 80 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -294.75988847 +# PT2 -0.87220764 0.00000000 +# rPT2 -0.66410175 0.00000000 +# +# E+PT2 -295.63209611 0.00000000 +# E+rPT2 -295.42399021 0.00000000 +# ============ ============================= + + N_det = 80 + N_states = 1 + + * State 1 + < S^2 > = 2.700729959186582E-002 + E = -294.759888467326 + Variance = 2.73595603924715 + PT norm = 0.559789671323960 + PT2 = -0.872207643233332 + rPT2 = -0.664101747147441 + E+PT2 = -295.632096110559 +/- 0.000000000000000E+000 + E+rPT2 = -295.423990214473 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.857674810953 + Ven = -1115.58379136975 + Vee = 313.320627576170 + Vecp = 0.000000000000000E+000 + T = 294.645600515299 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6847 -295.76080490 + -0.7056 -295.70165905 + -0.7261 -295.66792954 + -0.7391 -295.71389487 + -0.7447 -295.85401062 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.423565 GB ] [ VIRT MEM : 7.826332 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.806939 s ] [ CPU TIME: 1156.392318 s ] <<<<< .. + +* Energy of state 1 -294.7954374685698 +* S^2 of state 1 0.3501683655457857E-01 +* Saved determinants 160 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 51 +* Number of unique alpha determinants 54 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.423626 GB ] [ VIRT MEM : 7.826332 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33.004158 s ] [ CPU TIME: 1239.038447 s ] <<<<< .. + +* Number of generators 160 + +.. >>>>> [ RES MEM : 1.423626 GB ] [ VIRT MEM : 7.826332 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33.004540 s ] [ CPU TIME: 1239.066363 s ] <<<<< .. + +* Number of selectors 160 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -294.7954374685698 + +.. >>>>> [ RES MEM : 1.423626 GB ] [ VIRT MEM : 7.826332 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33.009236 s ] [ CPU TIME: 1239.403045 s ] <<<<< .. + +* Number of generators 160 + +.. >>>>> [ RES MEM : 1.423626 GB ] [ VIRT MEM : 7.826332 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33.009612 s ] [ CPU TIME: 1239.430364 s ] <<<<< .. + +* Number of selectors 160 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 160 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.6509703397750854E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 97 -295.5881493719 0.788E-02 2.5925856199 0.2701813882 1.0284 + 154 -295.6069464187 0.00 2.6470556435 0.2768237447 1.3135 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.423962 GB ] [ VIRT MEM : 7.826332 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34.341655 s ] [ CPU TIME: 1325.678257 s ] <<<<< .. + +* Number of generators 160 + +.. >>>>> [ RES MEM : 1.423962 GB ] [ VIRT MEM : 7.826332 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34.342047 s ] [ CPU TIME: 1325.704431 s ] <<<<< .. + +* Number of selectors 160 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.2204128213703467 + +Summary at N_det = 160 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -294.79543747 +# PT2 -0.81150895 0.00000000 +# rPT2 -0.63556850 0.00000000 +# +# E+PT2 -295.60694642 0.00000000 +# E+rPT2 -295.43100597 0.00000000 +# ============ ============================= + + N_det = 160 + N_states = 1 + + * State 1 + < S^2 > = 3.501683655457857E-002 + E = -294.795437468570 + Variance = 2.64705564354259 + PT norm = 0.526140423022694 + PT2 = -0.811508950089870 + rPT2 = -0.635568498341227 + E+PT2 = -295.606946418660 +/- 0.000000000000000E+000 + E+rPT2 = -295.431005966911 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.857674810953 + Ven = -1115.60296942330 + Vee = 313.278943285888 + Vecp = 0.000000000000000E+000 + T = 294.670913857892 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6641 -295.58727949 + -0.6847 -295.65348052 + -0.7056 -295.66038297 + -0.7261 -295.65291141 + -0.7391 -295.68480058 + -0.7447 -295.78042963 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.431984 GB ] [ VIRT MEM : 7.830402 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37.032396 s ] [ CPU TIME: 1399.044949 s ] <<<<< .. + +* Energy of state 1 -294.8356451266195 +* S^2 of state 1 0.3708321270980037E-01 +* Saved determinants 320 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 101 +* Number of unique alpha determinants 103 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.432148 GB ] [ VIRT MEM : 7.830402 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41.082365 s ] [ CPU TIME: 1481.688673 s ] <<<<< .. + +* Number of generators 320 + +.. >>>>> [ RES MEM : 1.432148 GB ] [ VIRT MEM : 7.830402 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41.082748 s ] [ CPU TIME: 1481.716687 s ] <<<<< .. + +* Number of selectors 320 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -294.8356451266195 + +.. >>>>> [ RES MEM : 1.432148 GB ] [ VIRT MEM : 7.830402 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41.087439 s ] [ CPU TIME: 1482.052993 s ] <<<<< .. + +* Number of generators 320 + +.. >>>>> [ RES MEM : 1.432148 GB ] [ VIRT MEM : 7.830402 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41.087818 s ] [ CPU TIME: 1482.080506 s ] <<<<< .. + +* Number of selectors 320 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 320 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.8242571353912353E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 74 -295.5625523376 0.124E-01 2.5055632222 0.2338500097 1.0109 + 281 -295.5788344527 0.606E-02 2.5291729351 0.2413267130 2.1136 + 311 -295.5852279550 0.00 2.5441877985 0.2436489039 2.2108 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.432194 GB ] [ VIRT MEM : 7.830402 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43.322439 s ] [ CPU TIME: 1634.152653 s ] <<<<< .. + +* Number of generators 320 + +.. >>>>> [ RES MEM : 1.432194 GB ] [ VIRT MEM : 7.830402 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43.322861 s ] [ CPU TIME: 1634.180574 s ] <<<<< .. + +* Number of selectors 320 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.2673156387244007 + +Summary at N_det = 320 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -294.83564513 +# PT2 -0.74958283 0.00000000 +# rPT2 -0.60272865 0.00000000 +# +# E+PT2 -295.58522795 0.00000000 +# E+rPT2 -295.43837378 0.00000000 +# ============ ============================= + + N_det = 320 + N_states = 1 + + * State 1 + < S^2 > = 3.708321270980037E-002 + E = -294.835645126619 + Variance = 2.54418779847311 + PT norm = 0.493608046785676 + PT2 = -0.749582828338832 + rPT2 = -0.602728652771196 + E+PT2 = -295.585227954958 +/- 0.000000000000000E+000 + E+rPT2 = -295.438373779391 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.857674810953 + Ven = -1115.62039248571 + Vee = 313.228000165061 + Vecp = 0.000000000000000E+000 + T = 294.699072383077 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6356 -295.57359950 + -0.6641 -295.57958186 + -0.6847 -295.61518532 + -0.7056 -295.62866681 + -0.7261 -295.63121592 + -0.7391 -295.65542089 + -0.7447 -295.72289148 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.441692 GB ] [ VIRT MEM : 7.964226 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 45.425745 s ] [ CPU TIME: 1711.773745 s ] <<<<< .. + +* Energy of state 1 -294.8846550342822 +* S^2 of state 1 0.4080281015617045E-01 +* Saved determinants 640 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 196 +* Number of unique alpha determinants 196 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.441692 GB ] [ VIRT MEM : 7.964226 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48.544837 s ] [ CPU TIME: 1780.334642 s ] <<<<< .. + +* Number of generators 640 + +.. >>>>> [ RES MEM : 1.441692 GB ] [ VIRT MEM : 7.964226 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48.545241 s ] [ CPU TIME: 1780.363542 s ] <<<<< .. + +* Number of selectors 640 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -294.8846550342822 + +.. >>>>> [ RES MEM : 1.441692 GB ] [ VIRT MEM : 7.964226 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48.550462 s ] [ CPU TIME: 1780.733012 s ] <<<<< .. + +* Number of generators 640 + +.. >>>>> [ RES MEM : 1.441692 GB ] [ VIRT MEM : 7.964226 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48.550846 s ] [ CPU TIME: 1780.760670 s ] <<<<< .. + +* Number of selectors 640 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 640 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1170830726623535E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -295.4242313998 0.124 2.2283067695 0.1527327874 1.2996 + 295 -295.5522181782 0.710E-02 2.3797878582 0.2053954889 2.3258 + 494 -295.5595962682 0.610E-02 2.4051905614 0.2076296790 3.3519 + 625 -295.5641287588 0.00 2.4129606871 0.2096387245 4.0786 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.441990 GB ] [ VIRT MEM : 7.964226 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52.646076 s ] [ CPU TIME: 2063.450309 s ] <<<<< .. + +* Number of generators 640 + +.. >>>>> [ RES MEM : 1.441990 GB ] [ VIRT MEM : 7.964226 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52.646457 s ] [ CPU TIME: 2063.474458 s ] <<<<< .. + +* Number of selectors 640 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.3237452782990911 + +Summary at N_det = 640 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -294.88465503 +# PT2 -0.67947372 0.00000000 +# rPT2 -0.56171625 0.00000000 +# +# E+PT2 -295.56412876 0.00000000 +# E+rPT2 -295.44637128 0.00000000 +# ============ ============================= + + N_det = 640 + N_states = 1 + + * State 1 + < S^2 > = 4.080281015617045E-002 + E = -294.884655034282 + Variance = 2.41296068710351 + PT norm = 0.457863215953235 + PT2 = -0.679473724536131 + rPT2 = -0.561716246976177 + E+PT2 = -295.564128758818 +/- 0.000000000000000E+000 + E+rPT2 = -295.446371281258 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.857674810953 + Ven = -1115.61194343611 + Vee = 313.149948033909 + Vecp = 0.000000000000000E+000 + T = 294.719665556964 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6027 -295.55590708 + -0.6356 -295.56309792 + -0.6641 -295.56934889 + -0.6847 -295.59119199 + -0.7056 -295.60372799 + -0.7261 -295.60964522 + -0.7391 -295.62831862 + =========== =================== + +* Number of unique alpha determinants 337 +* Number of unique beta determinants 337 +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.442177 GB ] [ VIRT MEM : 7.964226 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 53.856875 s ] [ CPU TIME: 2123.604286 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 1.442177 GB ] [ VIRT MEM : 7.964226 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 53.857877 s ] [ CPU TIME: 2123.675223 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 1.442177 GB ] [ VIRT MEM : 7.964226 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 53.859047 s ] [ CPU TIME: 2123.757620 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.442177 GB ] [ VIRT MEM : 7.964226 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 53.859830 s ] [ CPU TIME: 2123.812867 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.442177 GB ] [ VIRT MEM : 7.964226 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 53.860194 s ] [ CPU TIME: 2123.838452 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1280 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.2817668020725250E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -294.8847251100 0.040917 0.237E-01 + 2 -294.9412239641 0.047080 0.236E-02 + 3 -294.9422537537 0.045330 0.960E-04 + 4 -294.9423725382 0.045661 0.299E-05 + 5 -294.9423777208 0.045562 0.128E-06 + 6 -294.9423779392 0.045567 0.441E-08 + 7 -294.9423779465 0.045572 0.146E-09 + 8 -294.9423779468 0.045572 0.434E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.443714 GB ] [ VIRT MEM : 7.993946 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54.054334 s ] [ CPU TIME: 2137.536755 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.443714 GB ] [ VIRT MEM : 7.993946 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54.054726 s ] [ CPU TIME: 2137.565013 s ] <<<<< .. + +* Energy of state 1 -294.9423779468084 +* S^2 of state 1 0.4557200034796093E-01 +* Saved determinants 1280 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.443829 GB ] [ VIRT MEM : 7.993946 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 55.232596 s ] [ CPU TIME: 2185.664194 s ] <<<<< .. + +* Number of generators 1280 + +.. >>>>> [ RES MEM : 1.443829 GB ] [ VIRT MEM : 7.993946 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 55.233004 s ] [ CPU TIME: 2185.693319 s ] <<<<< .. + +* Number of selectors 1280 +* Number of comb teeth 67 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -294.9423779468084 + +.. >>>>> [ RES MEM : 1.443829 GB ] [ VIRT MEM : 7.993946 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 55.242846 s ] [ CPU TIME: 2186.390253 s ] <<<<< .. + +* Number of generators 1280 + +.. >>>>> [ RES MEM : 1.443829 GB ] [ VIRT MEM : 7.993946 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 55.243241 s ] [ CPU TIME: 2186.418510 s ] <<<<< .. + +* Number of selectors 1280 +* Number of comb teeth 67 +* pt2_n_tasks_max 1 +* Number of tasks 1280 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1864174604415893E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -295.5449593198 0.424E-03 2.2536275157 0.1753540742 2.2189 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.443108 GB ] [ VIRT MEM : 8.006569 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 57.858249 s ] [ CPU TIME: 2365.803177 s ] <<<<< .. + +* Number of generators 1280 + +.. >>>>> [ RES MEM : 1.443108 GB ] [ VIRT MEM : 8.006569 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 57.858637 s ] [ CPU TIME: 2365.830689 s ] <<<<< .. + +* Number of selectors 1280 +* Number of comb teeth 67 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.3892575482591123 + +Summary at N_det = 1280 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -294.94237795 +# PT2 -0.60231217 0.00041552 +# rPT2 -0.51248790 0.00035355 +# +# E+PT2 -295.54469012 0.00041552 +# E+rPT2 -295.45486585 0.00035355 +# ============ ============================= + + N_det = 1280 + N_states = 1 + + * State 1 + < S^2 > = 4.557200034796093E-002 + E = -294.942377946808 + Variance = 2.25290354184862 + PT norm = 0.418653804549039 + PT2 = -0.602312169137929 + rPT2 = -0.512487898540457 + E+PT2 = -295.544690115946 +/- 4.155171726135522E-004 + E+rPT2 = -295.454865845349 +/- 3.535500916492806E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.857674810953 + Ven = -1115.57795189466 + Vee = 313.042692085166 + Vecp = 0.000000000000000E+000 + T = 294.735207051733 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5617 -295.54329785 + -0.6027 -295.54850534 + -0.6356 -295.55422032 + -0.6641 -295.55970023 + -0.6847 -295.57413994 + -0.7056 -295.58435812 + -0.7261 -295.59075193 + =========== =================== + +* Number of unique alpha determinants 597 +* Number of unique beta determinants 597 + +.. >>>>> [ RES MEM : 1.443375 GB ] [ VIRT MEM : 8.006569 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 58.490038 s ] [ CPU TIME: 2397.700121 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 2560 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.5283288657665253E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -294.9424287301 0.045654 0.261E-01 + 2 -295.0106848841 0.047944 0.228E-02 + 3 -295.0118511099 0.046025 0.109E-03 + 4 -295.0119994103 0.046290 0.367E-05 + 5 -295.0120065305 0.046205 0.215E-06 + 6 -295.0120069388 0.046190 0.104E-07 + 7 -295.0120069594 0.046190 0.349E-09 + 8 -295.0120069601 0.046190 0.114E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.446373 GB ] [ VIRT MEM : 8.006569 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 58.531500 s ] [ CPU TIME: 2400.636398 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.446373 GB ] [ VIRT MEM : 8.006569 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 58.531891 s ] [ CPU TIME: 2400.664519 s ] <<<<< .. + +* Energy of state 1 -295.0120069600547 +* S^2 of state 1 0.4619039094333118E-01 +* Saved determinants 2560 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.446423 GB ] [ VIRT MEM : 8.006569 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 59.660989 s ] [ CPU TIME: 2437.846056 s ] <<<<< .. + +* Number of generators 2560 + +.. >>>>> [ RES MEM : 1.446423 GB ] [ VIRT MEM : 8.006569 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 59.661346 s ] [ CPU TIME: 2437.873198 s ] <<<<< .. + +* Number of selectors 2560 +* Number of comb teeth 86 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -295.0120069600547 + +.. >>>>> [ RES MEM : 1.446449 GB ] [ VIRT MEM : 8.006569 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 59.668827 s ] [ CPU TIME: 2438.407794 s ] <<<<< .. + +* Number of generators 2560 + +.. >>>>> [ RES MEM : 1.446449 GB ] [ VIRT MEM : 8.006569 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 59.669217 s ] [ CPU TIME: 2438.436010 s ] <<<<< .. + +* Number of selectors 2560 +* Number of comb teeth 86 +* pt2_n_tasks_max 1 +* Number of tasks 2560 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.3250525593757629E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -295.5308251965 0.586E-03 2.0676707768 0.1407778115 3.6576 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.462296 GB ] [ VIRT MEM : 8.022213 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 63.806191 s ] [ CPU TIME: 2728.363775 s ] <<<<< .. + +* Number of generators 2560 + +.. >>>>> [ RES MEM : 1.462296 GB ] [ VIRT MEM : 8.022213 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 63.806585 s ] [ CPU TIME: 2728.392039 s ] <<<<< .. + +* Number of selectors 2560 +* Number of comb teeth 86 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.4656842706306598 + +Summary at N_det = 2560 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -295.01200696 +# PT2 -0.51867980 0.00071362 +# rPT2 -0.45466433 0.00062555 +# +# E+PT2 -295.53068676 0.00071362 +# E+rPT2 -295.46667129 0.00062555 +# ============ ============================= + + N_det = 2560 + N_states = 1 + + * State 1 + < S^2 > = 4.619039094333118E-002 + E = -295.012006960055 + Variance = 2.06581050326643 + PT norm = 0.375229536840124 + PT2 = -0.518679797696535 + rPT2 = -0.454664330591774 + E+PT2 = -295.530686757751 +/- 7.136218097104733E-004 + E+rPT2 = -295.466671290646 +/- 6.255465970501008E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.857674810953 + Ven = -1115.66016496342 + Vee = 312.983494629187 + Vecp = 0.000000000000000E+000 + T = 294.806988563227 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5125 -295.55949702 + -0.5617 -295.55282179 + -0.6027 -295.55254623 + -0.6356 -295.55476539 + -0.6641 -295.55786201 + -0.6847 -295.56693868 + -0.7056 -295.57423834 + =========== =================== + +* Number of unique alpha determinants 1054 +* Number of unique beta determinants 1054 + +.. >>>>> [ RES MEM : 1.462360 GB ] [ VIRT MEM : 8.022213 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 64.333186 s ] [ CPU TIME: 2753.620029 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 5120 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1002841815352440E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -295.0120110597 0.046190 0.257E-01 + 2 -295.0869969693 0.047511 0.218E-02 + 3 -295.0882532415 0.045679 0.102E-03 + 4 -295.0884113645 0.045995 0.421E-05 + 5 -295.0884192331 0.045962 0.257E-06 + 6 -295.0884197098 0.045957 0.107E-07 + 7 -295.0884197315 0.045958 0.353E-09 + 8 -295.0884197322 0.045958 0.133E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.467236 GB ] [ VIRT MEM : 8.022213 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 64.402878 s ] [ CPU TIME: 2758.625404 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.465981 GB ] [ VIRT MEM : 8.018307 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 64.403495 s ] [ CPU TIME: 2758.670079 s ] <<<<< .. + +* Energy of state 1 -295.0884197322420 +* S^2 of state 1 0.4595827267529140E-01 +* Saved determinants 5120 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.465981 GB ] [ VIRT MEM : 8.018307 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 65.235260 s ] [ CPU TIME: 2798.633862 s ] <<<<< .. + +* Number of generators 5120 + +.. >>>>> [ RES MEM : 1.465981 GB ] [ VIRT MEM : 8.018307 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 65.235660 s ] [ CPU TIME: 2798.662994 s ] <<<<< .. + +* Number of selectors 5120 +* Number of comb teeth 100 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -295.0884197322420 + +.. >>>>> [ RES MEM : 1.466949 GB ] [ VIRT MEM : 8.018307 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 65.242419 s ] [ CPU TIME: 2799.147675 s ] <<<<< .. + +* Number of generators 5120 + +.. >>>>> [ RES MEM : 1.466949 GB ] [ VIRT MEM : 8.018307 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 65.242811 s ] [ CPU TIME: 2799.176211 s ] <<<<< .. + +* Number of selectors 5120 +* Number of comb teeth 100 +* pt2_n_tasks_max 1 +* Number of tasks 5120 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.6023156046867371E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -295.5208208646 0.158E-02 1.8503287142 0.1088642348 6.6243 + 13 -295.5215596493 0.301E-03 1.8512226897 0.1091051719 7.7262 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.512894 GB ] [ VIRT MEM : 8.053638 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 73.429581 s ] [ CPU TIME: 3375.100605 s ] <<<<< .. + +* Number of generators 5120 + +.. >>>>> [ RES MEM : 1.512894 GB ] [ VIRT MEM : 8.053638 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 73.429991 s ] [ CPU TIME: 3375.130472 s ] <<<<< .. + +* Number of selectors 5120 +* Number of comb teeth 100 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.5475816517893591 + +Summary at N_det = 5120 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -295.08841973 +# PT2 -0.43313992 0.00030149 +# rPT2 -0.39053097 0.00027183 +# +# E+PT2 -295.52155965 0.00030149 +# E+rPT2 -295.47895070 0.00027183 +# ============ ============================= + + N_det = 5120 + N_states = 1 + + * State 1 + < S^2 > = 4.595827267529140E-002 + E = -295.088419732242 + Variance = 1.85122268968557 + PT norm = 0.330310720284065 + PT2 = -0.433139917057547 + rPT2 = -0.390530968584372 + E+PT2 = -295.521559649299 +/- 3.014915039586612E-004 + E+rPT2 = -295.478950700826 +/- 2.718331061722297E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.857674810953 + Ven = -1115.63246132206 + Vee = 312.858883948359 + Vecp = 0.000000000000000E+000 + T = 294.827482830504 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4547 -295.55372442 + -0.5125 -295.55615464 + -0.5617 -295.55381988 + -0.6027 -295.55344192 + -0.6356 -295.55459499 + -0.6641 -295.55652563 + -0.6847 -295.56245412 + =========== =================== + +* Number of unique alpha determinants 1848 +* Number of unique beta determinants 1848 + +.. >>>>> [ RES MEM : 1.513626 GB ] [ VIRT MEM : 8.053638 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 73.492636 s ] [ CPU TIME: 3379.577116 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 10240 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1916417852044106E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -295.0884341100 0.045948 0.242E-01 + 2 -295.1671033796 0.038293 0.158E-02 + 3 -295.1682565911 0.036570 0.103E-03 + 4 -295.1684215618 0.036649 0.332E-05 + 5 -295.1684283432 0.036612 0.237E-06 + 6 -295.1684287774 0.036599 0.104E-07 + 7 -295.1684288011 0.036600 0.398E-09 + 8 -295.1684288020 0.036601 0.144E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.526039 GB ] [ VIRT MEM : 8.065117 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 73.630836 s ] [ CPU TIME: 3389.502336 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.521992 GB ] [ VIRT MEM : 8.058228 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 73.631879 s ] [ CPU TIME: 3389.577651 s ] <<<<< .. + +* Energy of state 1 -295.1684288019803 +* S^2 of state 1 0.3660102144893088E-01 +* Saved determinants 10240 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.521996 GB ] [ VIRT MEM : 8.058228 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 73.920921 s ] [ CPU TIME: 3402.677964 s ] <<<<< .. + +* Number of generators 10240 + +.. >>>>> [ RES MEM : 1.521996 GB ] [ VIRT MEM : 8.058228 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 73.921335 s ] [ CPU TIME: 3402.708451 s ] <<<<< .. + +* Number of selectors 10240 +* Number of comb teeth 100 +* pt2_n_tasks_max 2 +* PT2 Energy denominator -295.1684288019803 + +.. >>>>> [ RES MEM : 1.517021 GB ] [ VIRT MEM : 8.053638 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 73.930746 s ] [ CPU TIME: 3403.383698 s ] <<<<< .. + +* Number of generators 10240 + +.. >>>>> [ RES MEM : 1.517021 GB ] [ VIRT MEM : 8.053638 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 73.931125 s ] [ CPU TIME: 3403.411108 s ] <<<<< .. + +* Number of selectors 10240 +* Number of comb teeth 100 +* pt2_n_tasks_max 2 +* Number of tasks 10623 +* Number of fragmented tasks 383 +* Number of threads for PT2 72 +* Memory (Gb) 0.1157201111316681 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -295.5203590106 0.172E-02 1.6268825898 0.0817703898 6.4980 + 9 -295.5191799278 0.510E-03 1.6186016888 0.0815937924 8.1417 + 12 -295.5192028968 0.415E-03 1.6185022297 0.0816060246 9.2623 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.648212 GB ] [ VIRT MEM : 8.171215 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 83.491926 s ] [ CPU TIME: 4081.026786 s ] <<<<< .. + +* Number of generators 10240 + +.. >>>>> [ RES MEM : 1.648212 GB ] [ VIRT MEM : 8.171215 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 83.492338 s ] [ CPU TIME: 4081.056825 s ] <<<<< .. + +* Number of selectors 10240 +* Number of comb teeth 100 +* pt2_n_tasks_max 2 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.6302044768304227 + +Summary at N_det = 10240 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -295.16842880 +# PT2 -0.35077409 0.00041526 +# rPT2 -0.32430856 0.00038393 +# +# E+PT2 -295.51920290 0.00041526 +# E+rPT2 -295.49273736 0.00038393 +# ============ ============================= + + N_det = 10240 + N_states = 1 + + * State 1 + < S^2 > = 3.660102144893088E-002 + E = -295.168428801980 + Variance = 1.61850222970150 + PT norm = 0.285667682058659 + PT2 = -0.350774094809881 + rPT2 = -0.324308562305241 + E+PT2 = -295.519202896790 +/- 4.152623428037841E-004 + E+rPT2 = -295.492737364286 +/- 3.839312405529657E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.857674810953 + Ven = -1115.66599078010 + Vee = 312.763535889005 + Vecp = 0.000000000000000E+000 + T = 294.876351278163 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3905 -295.56025429 + -0.4547 -295.55742225 + -0.5125 -295.55751763 + -0.5617 -295.55587703 + -0.6027 -295.55528399 + -0.6356 -295.55575609 + -0.6641 -295.55687793 + =========== =================== + +* Number of unique alpha determinants 3233 +* Number of unique beta determinants 3233 + +.. >>>>> [ RES MEM : 1.648083 GB ] [ VIRT MEM : 8.171215 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 83.604404 s ] [ CPU TIME: 4088.935726 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 20480 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.3683600574731827E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -295.1684318653 0.036598 0.208E-01 + 2 -295.2434999930 0.025889 0.113E-02 + 3 -295.2446291223 0.024809 0.121E-03 + 4 -295.2447983369 0.024920 0.413E-05 + 5 -295.2448066851 0.024906 0.306E-06 + 6 -295.2448072935 0.024901 0.149E-07 + 7 -295.2448073283 0.024901 0.741E-09 + 8 -295.2448073300 0.024901 0.343E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.665310 GB ] [ VIRT MEM : 8.195007 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 83.960764 s ] [ CPU TIME: 4114.529376 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.657188 GB ] [ VIRT MEM : 8.181137 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 83.962427 s ] [ CPU TIME: 4114.649295 s ] <<<<< .. + +* Energy of state 1 -295.2448073299857 +* S^2 of state 1 0.2490145649451981E-01 +* Saved determinants 20480 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.652378 GB ] [ VIRT MEM : 8.173775 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 84.385798 s ] [ CPU TIME: 4133.451649 s ] <<<<< .. + +* Number of generators 20480 + +.. >>>>> [ RES MEM : 1.652378 GB ] [ VIRT MEM : 8.173775 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 84.386250 s ] [ CPU TIME: 4133.484360 s ] <<<<< .. + +* Number of selectors 20480 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 +* PT2 Energy denominator -295.2448073299857 + +.. >>>>> [ RES MEM : 1.652424 GB ] [ VIRT MEM : 8.173775 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 84.397461 s ] [ CPU TIME: 4134.289028 s ] <<<<< .. + +* Number of generators 20480 + +.. >>>>> [ RES MEM : 1.652424 GB ] [ VIRT MEM : 8.173775 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 84.397886 s ] [ CPU TIME: 4134.319926 s ] <<<<< .. + +* Number of selectors 20480 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 +* Number of tasks 21352 +* Number of fragmented tasks 436 +* Number of threads for PT2 72 +* Memory (Gb) 0.2266604363918304 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -295.5216230831 0.124E-02 1.3840561824 0.0592843284 8.4916 + 8 -295.5216617516 0.716E-03 1.3850912322 0.0592804150 10.0107 + 10 -295.5215164915 0.529E-03 1.3826795846 0.0593014443 11.1985 + 12 -295.5216971149 0.500E-03 1.3843498560 0.0593274927 13.4417 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.860241 GB ] [ VIRT MEM : 8.355118 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 98.356849 s ] [ CPU TIME: 5127.725162 s ] <<<<< .. + +* Number of generators 20480 + +.. >>>>> [ RES MEM : 1.860241 GB ] [ VIRT MEM : 8.355118 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 98.357290 s ] [ CPU TIME: 5127.756810 s ] <<<<< .. + +* Number of selectors 20480 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.7062720730146386 + +Summary at N_det = 20480 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -295.24480733 +# PT2 -0.27715054 0.00053370 +# rPT2 -0.26161836 0.00050379 +# +# E+PT2 -295.52195787 0.00053370 +# E+rPT2 -295.50642569 0.00050379 +# ============ ============================= + + N_det = 20480 + N_states = 1 + + * State 1 + < S^2 > = 2.490145649451981E-002 + E = -295.244807329986 + Variance = 1.38617306895869 + PT norm = 0.243658849811985 + PT2 = -0.277150544055247 + rPT2 = -0.261618357629494 + E+PT2 = -295.521957874041 +/- 5.337005605079596E-004 + E+rPT2 = -295.506425687615 +/- 5.037906910195348E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.857674810953 + Ven = -1115.66289861640 + Vee = 312.656659530033 + Vecp = 0.000000000000000E+000 + T = 294.903756945428 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3243 -295.56354971 + -0.3905 -295.56205992 + -0.4547 -295.55994919 + -0.5125 -295.55938623 + -0.5617 -295.55801577 + -0.6027 -295.55732305 + -0.6356 -295.55740917 + =========== =================== + +* Number of unique alpha determinants 5884 +* Number of unique beta determinants 5885 + +.. >>>>> [ RES MEM : 1.861374 GB ] [ VIRT MEM : 8.355118 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 98.538336 s ] [ CPU TIME: 5140.574389 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 40960 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.7183106988668442E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -295.2448106394 0.024905 0.158E-01 + 2 -295.3068101637 0.013517 0.685E-03 + 3 -295.3078038240 0.012925 0.121E-03 + 4 -295.3079477827 0.012967 0.402E-05 + 5 -295.3079567628 0.012962 0.303E-06 + 6 -295.3079573972 0.012957 0.164E-07 + 7 -295.3079574375 0.012955 0.875E-09 + 8 -295.3079574398 0.012956 0.396E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.898239 GB ] [ VIRT MEM : 8.406399 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 99.596376 s ] [ CPU TIME: 5216.563967 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.881947 GB ] [ VIRT MEM : 8.378559 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 99.599120 s ] [ CPU TIME: 5216.761446 s ] <<<<< .. + +* Energy of state 1 -295.3079574397551 +* S^2 of state 1 0.1295560906561583E-01 +* Saved determinants 40960 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.867348 GB ] [ VIRT MEM : 8.360809 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 100.424990 s ] [ CPU TIME: 5256.317077 s ] <<<<< .. + +* Number of generators 40960 + +.. >>>>> [ RES MEM : 1.867348 GB ] [ VIRT MEM : 8.360809 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 100.425478 s ] [ CPU TIME: 5256.352505 s ] <<<<< .. + +* Number of selectors 40960 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 +* PT2 Energy denominator -295.3079574397551 + +.. >>>>> [ RES MEM : 1.866970 GB ] [ VIRT MEM : 8.360809 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 100.440321 s ] [ CPU TIME: 5257.417935 s ] <<<<< .. + +* Number of generators 40960 + +.. >>>>> [ RES MEM : 1.866970 GB ] [ VIRT MEM : 8.360809 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 100.440812 s ] [ CPU TIME: 5257.453577 s ] <<<<< .. + +* Number of selectors 40960 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 +* Number of tasks 51300 +* Number of fragmented tasks 8783 +* Number of threads for PT2 72 +* Memory (Gb) 0.4485410869121552 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -295.5265799236 0.870E-03 1.1813518421 0.0432395869 9.9246 + 6 -295.5259534828 0.854E-03 1.1747195473 0.0431949859 11.8765 + 8 -295.5258513413 0.930E-03 1.1743066645 0.0431642204 14.4186 + 10 -295.5262915909 0.772E-03 1.1769735112 0.0432250110 16.2856 + 12 -295.5267689107 0.735E-03 1.1803813903 0.0433012587 18.3785 + 14 -295.5265661966 0.665E-03 1.1794868767 0.0432555856 19.9151 + 17 -295.5265585652 0.550E-03 1.1792815738 0.0432549388 21.7114 + 19 -295.5260588891 0.498E-03 1.1772536964 0.0431407595 24.0987 + 21 -295.5260176208 0.505E-03 1.1774167381 0.0431188643 25.4546 + 23 -295.5259493913 0.455E-03 1.1772901633 0.0431005820 27.0366 + 25 -295.5260268460 0.405E-03 1.1781251805 0.0431039008 28.3946 + 27 -295.5259393863 0.380E-03 1.1772801489 0.0431001232 30.0360 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.168755 GB ] [ VIRT MEM : 8.612610 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 131.613983 s ] [ CPU TIME: 7478.400369 s ] <<<<< .. + +* Number of generators 40960 + +.. >>>>> [ RES MEM : 2.168755 GB ] [ VIRT MEM : 8.612610 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 131.614477 s ] [ CPU TIME: 7478.436151 s ] <<<<< .. + +* Number of selectors 40960 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.7681147435433783 + +Summary at N_det = 40960 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -295.30795744 +# PT2 -0.21797917 0.00036599 +# rPT2 -0.20897178 0.00035087 +# +# E+PT2 -295.52593661 0.00036599 +# E+rPT2 -295.51692922 0.00035087 +# ============ ============================= + + N_det = 40960 + N_states = 1 + + * State 1 + < S^2 > = 1.295560906561583E-002 + E = -295.307957439755 + Variance = 1.17717682718366 + PT norm = 0.207613522635184 + PT2 = -0.217979169588381 + rPT2 = -0.208971780610093 + E+PT2 = -295.525936609343 +/- 3.659925827179827E-004 + E+rPT2 = -295.516929220365 +/- 3.508689469965779E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.857674810953 + Ven = -1115.65281041969 + Vee = 312.557795171239 + Vecp = 0.000000000000000E+000 + T = 294.929382997742 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2616 -295.55862124 + -0.3243 -295.56101239 + -0.3905 -295.56106558 + -0.4547 -295.56001895 + -0.5125 -295.55963600 + -0.5617 -295.55866597 + -0.6027 -295.55810473 + =========== =================== + +* Number of unique alpha determinants 11648 +* Number of unique beta determinants 11640 + +.. >>>>> [ RES MEM : 2.174969 GB ] [ VIRT MEM : 8.612610 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 132.065532 s ] [ CPU TIME: 7510.748503 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 81920 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1431771554052830 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -295.3079589216 0.012954 0.957E-02 + 2 -295.3482388791 0.006078 0.330E-03 + 3 -295.3490525597 0.005827 0.397E-04 + 4 -295.3491160883 0.005857 0.423E-05 + 5 -295.3491234309 0.005865 0.857E-06 + 6 -295.3491246179 0.005868 0.726E-07 + 7 -295.3491247802 0.005870 0.641E-08 + 8 -295.3491247949 0.005871 0.399E-09 + 9 -295.3491247960 0.005871 0.225E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.265121 GB ] [ VIRT MEM : 8.720020 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 135.613174 s ] [ CPU TIME: 7765.535539 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.228535 GB ] [ VIRT MEM : 8.664349 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 135.618716 s ] [ CPU TIME: 7765.933840 s ] <<<<< .. + +* Energy of state 1 -295.3491247959910 +* S^2 of state 1 0.5870875879596198E-02 +* Saved determinants 81920 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.197948 GB ] [ VIRT MEM : 8.629150 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 137.868824 s ] [ CPU TIME: 7824.726774 s ] <<<<< .. + +* Number of generators 81920 + +.. >>>>> [ RES MEM : 2.197948 GB ] [ VIRT MEM : 8.629150 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 137.869438 s ] [ CPU TIME: 7824.771056 s ] <<<<< .. + +* Number of selectors 81920 +* Number of comb teeth 100 +* pt2_n_tasks_max 9 +* PT2 Energy denominator -295.3491247959910 + +.. >>>>> [ RES MEM : 2.208221 GB ] [ VIRT MEM : 8.638939 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 137.898502 s ] [ CPU TIME: 7826.858045 s ] <<<<< .. + +* Number of generators 81920 + +.. >>>>> [ RES MEM : 2.208221 GB ] [ VIRT MEM : 8.638939 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 137.899090 s ] [ CPU TIME: 7826.900478 s ] <<<<< .. + +* Number of selectors 81920 +* Number of comb teeth 100 +* pt2_n_tasks_max 9 +* Number of tasks 107892 +* Number of fragmented tasks 11279 +* Number of threads for PT2 72 +* Memory (Gb) 0.8923023879528046 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -295.5289131645 0.994E-03 1.0320886843 0.0333842408 14.7418 + 4 -295.5302484115 0.172E-02 1.0384502946 0.0336601508 17.4102 + 5 -295.5301134055 0.134E-02 1.0357002612 0.0336841598 18.4295 + 6 -295.5304712204 0.982E-03 1.0382758666 0.0337318300 20.0405 + 7 -295.5306938206 0.920E-03 1.0392942853 0.0337657424 22.1886 + 8 -295.5303474189 0.869E-03 1.0362528868 0.0337320055 24.6857 + 9 -295.5305885068 0.852E-03 1.0374912901 0.0337827705 26.4657 + 10 -295.5307644829 0.755E-03 1.0383407246 0.0338163437 27.7985 + 12 -295.5310449674 0.622E-03 1.0412637765 0.0338357480 30.5911 + 13 -295.5308431720 0.607E-03 1.0411642042 0.0337765869 31.6154 + 14 -295.5307012956 0.579E-03 1.0398630765 0.0337654288 33.4945 + 17 -295.5310337013 0.526E-03 1.0418749918 0.0338165577 36.5374 + 18 -295.5310055079 0.497E-03 1.0418557133 0.0338127488 38.2976 + 19 -295.5312493877 0.441E-03 1.0433946279 0.0338524653 39.7644 + 20 -295.5310711522 0.455E-03 1.0422833898 0.0338284938 41.4275 + 22 -295.5310949723 0.365E-03 1.0421288604 0.0338425895 43.3400 + 23 -295.5312003320 0.365E-03 1.0430066352 0.0338536317 44.4070 + 25 -295.5311904460 0.345E-03 1.0426004115 0.0338559739 47.7324 + 27 -295.5312817862 0.354E-03 1.0445262405 0.0338351314 49.5465 + 28 -295.5313230059 0.344E-03 1.0447792055 0.0338412363 51.8562 + 30 -295.5311010327 0.366E-03 1.0430111104 0.0338129265 55.8604 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.985580 GB ] [ VIRT MEM : 9.249786 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 194.084667 s ] [ CPU TIME: 11832.890604 s ] <<<<< .. + +* Number of generators 81920 + +.. >>>>> [ RES MEM : 2.985580 GB ] [ VIRT MEM : 9.249786 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 194.085255 s ] [ CPU TIME: 11832.932675 s ] <<<<< .. + +* Number of selectors 81920 +* Number of comb teeth 100 +* pt2_n_tasks_max 9 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8064403280838160 + +Summary at N_det = 81920 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -295.34912480 +# PT2 -0.18197624 0.00036647 +# rPT2 -0.17602434 0.00035449 +# +# E+PT2 -295.53110103 0.00036647 +# E+rPT2 -295.52514913 0.00035449 +# ============ ============================= + + N_det = 81920 + N_states = 1 + + * State 1 + < S^2 > = 5.870875879596198E-003 + E = -295.349124795991 + Variance = 1.04301111036849 + PT norm = 0.183882915148775 + PT2 = -0.181976236723867 + rPT2 = -0.176024338700075 + E+PT2 = -295.531101032715 +/- 3.664717194013072E-004 + E+rPT2 = -295.525149134691 +/- 3.544855263590251E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.857674810953 + Ven = -1115.64130292107 + Vee = 312.487206741622 + Vecp = 0.000000000000000E+000 + T = 294.947296572505 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2090 -295.56906468 + -0.2616 -295.56293187 + -0.3243 -295.56270918 + -0.3905 -295.56223365 + -0.4547 -295.56122012 + -0.5125 -295.56073360 + -0.5617 -295.55986406 + =========== =================== + +* Number of unique beta determinants 23826 +* Number of unique alpha determinants 23840 + +.. >>>>> [ RES MEM : 2.974590 GB ] [ VIRT MEM : 9.236744 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 195.414338 s ] [ CPU TIME: 11927.802959 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 163840 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.2878367938101292 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -295.3491250285 0.005871 0.478E-02 + 2 -295.3694321771 0.003939 0.542E-03 + 3 -295.3702343804 0.003995 0.925E-04 + 4 -295.3704237192 0.004110 0.258E-04 + 5 -295.3704730427 0.004156 0.233E-05 + 6 -295.3704790799 0.004184 0.201E-06 + 7 -295.3704796159 0.004187 0.269E-07 + 8 -295.3704796766 0.004189 0.318E-08 + 9 -295.3704796841 0.004189 0.297E-09 + 10 -295.3704796849 0.004189 0.367E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.165081 GB ] [ VIRT MEM : 9.460411 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 207.780367 s ] [ CPU TIME: 12810.294244 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.084702 GB ] [ VIRT MEM : 9.349564 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 207.791504 s ] [ CPU TIME: 12811.094360 s ] <<<<< .. + +* Energy of state 1 -295.3704796849160 +* S^2 of state 1 0.4189010005325552E-02 +* Saved determinants 163840 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.015533 GB ] [ VIRT MEM : 9.275829 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 209.979069 s ] [ CPU TIME: 12874.951633 s ] <<<<< .. + +* Number of generators 163840 + +.. >>>>> [ RES MEM : 3.015533 GB ] [ VIRT MEM : 9.275829 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 209.979845 s ] [ CPU TIME: 12875.007918 s ] <<<<< .. + +* Number of selectors 163840 +* Number of comb teeth 100 +* pt2_n_tasks_max 17 +* PT2 Energy denominator -295.3704796849160 + +.. >>>>> [ RES MEM : 3.028297 GB ] [ VIRT MEM : 9.290371 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 210.038830 s ] [ CPU TIME: 12879.243502 s ] <<<<< .. + +* Number of generators 163840 + +.. >>>>> [ RES MEM : 3.028297 GB ] [ VIRT MEM : 9.290371 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 210.039625 s ] [ CPU TIME: 12879.300795 s ] <<<<< .. + +* Number of selectors 163840 +* Number of comb teeth 100 +* pt2_n_tasks_max 17 +* Number of tasks 210183 +* Number of fragmented tasks 12865 +* Number of threads for PT2 72 +* Memory (Gb) 1.779824990034103 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -295.5349680191 0.294E-02 0.9774268496 0.0293518277 25.3738 + 4 -295.5348928607 0.195E-02 0.9773472937 0.0293448565 30.7098 + 5 -295.5336401506 0.200E-02 0.9665366056 0.0292083857 33.1604 + 6 -295.5337124546 0.151E-02 0.9669195377 0.0292151788 35.9992 + 7 -295.5336879863 0.126E-02 0.9642499813 0.0292810685 39.5122 + 8 -295.5336667175 0.109E-02 0.9643915111 0.0292609204 43.3882 + 9 -295.5335269156 0.993E-03 0.9630749743 0.0292563369 45.5676 + 10 -295.5334815695 0.886E-03 0.9621154888 0.0292810869 51.4682 + 12 -295.5341970649 0.995E-03 0.9664966933 0.0293952951 54.2482 + 14 -295.5341063916 0.895E-03 0.9663203237 0.0293632882 56.8383 + 15 -295.5345495104 0.873E-03 0.9690434428 0.0294342326 64.0255 + 20 -295.5339142587 0.673E-03 0.9660580964 0.0293020929 67.8469 + 22 -295.5340030918 0.655E-03 0.9667059107 0.0293149211 68.9780 + 23 -295.5340184175 0.626E-03 0.9666069849 0.0293236270 71.9064 + 24 -295.5340119727 0.571E-03 0.9664885331 0.0293291565 74.8762 + 25 -295.5341842864 0.575E-03 0.9677090886 0.0293547303 78.4578 + 27 -295.5340865312 0.535E-03 0.9678860568 0.0293156704 82.3451 + 29 -295.5340515106 0.500E-03 0.9673126695 0.0293156480 86.1412 + 30 -295.5338326033 0.516E-03 0.9663320432 0.0292651455 90.2354 + 32 -295.5339001956 0.495E-03 0.9665678842 0.0292765456 92.0782 + 33 -295.5338909750 0.475E-03 0.9666820762 0.0292703725 93.1655 + 34 -295.5338246271 0.465E-03 0.9663607673 0.0292566241 95.7193 + 35 -295.5339382808 0.451E-03 0.9671837152 0.0292725977 98.9465 + 36 -295.5340471503 0.452E-03 0.9681040100 0.0292862937 100.3533 + 38 -295.5340141005 0.437E-03 0.9681896167 0.0292750796 102.1283 + 39 -295.5339996560 0.426E-03 0.9682433709 0.0292697372 107.8368 + 43 -295.5339405919 0.379E-03 0.9672936009 0.0292760064 115.7024 + 45 -295.5339439224 0.350E-03 0.9675762680 0.0292696795 116.7473 + 47 -295.5339146906 0.334E-03 0.9673614290 0.0292649636 119.1732 + 49 -295.5338129329 0.341E-03 0.9665604713 0.0292525785 121.6604 + 50 -295.5337809222 0.330E-03 0.9660695078 0.0292544062 123.4309 + 53 -295.5338860459 0.324E-03 0.9668927366 0.0292673866 127.3502 + 55 -295.5338041610 0.323E-03 0.9664971762 0.0292521101 128.5033 + 56 -295.5338408664 0.319E-03 0.9670238289 0.0292506567 129.5186 + 58 -295.5338383514 0.306E-03 0.9671041095 0.0292485028 132.7721 + 61 -295.5340214771 0.312E-03 0.9681870265 0.0292800820 136.8886 + 63 -295.5340207621 0.302E-03 0.9683585772 0.0292760881 142.6074 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.591286 GB ] [ VIRT MEM : 9.640957 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 353.211758 s ] [ CPU TIME: 23100.567344 s ] <<<<< .. + +* Number of generators 163840 + +.. >>>>> [ RES MEM : 3.591286 GB ] [ VIRT MEM : 9.640957 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 353.212555 s ] [ CPU TIME: 23100.624108 s ] <<<<< .. + +* Number of selectors 163840 +* Number of comb teeth 100 +* pt2_n_tasks_max 17 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8259711047738715 + +Summary at N_det = 163840 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -295.37047968 +# PT2 -0.16368136 0.00029177 +# rPT2 -0.15902006 0.00028346 +# +# E+PT2 -295.53416105 0.00029177 +# E+rPT2 -295.52949975 0.00028346 +# ============ ============================= + + N_det = 163840 + N_states = 1 + + * State 1 + < S^2 > = 4.189010005325552E-003 + E = -295.370479684916 + Variance = 0.968879561185451 + PT norm = 0.171209306448117 + PT2 = -0.163681360507808 + rPT2 = -0.159020064726282 + E+PT2 = -295.534161045424 +/- 2.917671651032293E-004 + E+rPT2 = -295.529499749642 +/- 2.834582589964846E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.857674810953 + Ven = -1115.64632000422 + Vee = 312.450914439332 + Vecp = 0.000000000000000E+000 + T = 294.967251069023 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1760 -295.57018570 + -0.2090 -295.56944055 + -0.2616 -295.56469015 + -0.3243 -295.56386269 + -0.3905 -295.56317734 + -0.4547 -295.56218074 + -0.5125 -295.56164484 + =========== =================== + +* Number of unique beta determinants 47257 +* Number of unique alpha determinants 46518 + +.. >>>>> [ RES MEM : 3.547165 GB ] [ VIRT MEM : 9.593193 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 356.439173 s ] [ CPU TIME: 23331.873346 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 327680 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.5742994025349617 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -295.3704797325 0.004189 0.244E-02 + 2 -295.3812013647 0.004530 0.498E-03 + 3 -295.3818433748 0.004867 0.118E-03 + 4 -295.3821296815 0.005297 0.413E-04 + 5 -295.3822296265 0.005537 0.325E-05 + 6 -295.3822385290 0.005609 0.486E-06 + 7 -295.3822397157 0.005617 0.777E-07 + 8 -295.3822398994 0.005614 0.126E-07 + 9 -295.3822399311 0.005610 0.166E-08 + 10 -295.3822399354 0.005608 0.231E-09 + 11 -295.3822399360 0.005607 0.337E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.692356 GB ] [ VIRT MEM : 9.783028 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 388.328651 s ] [ CPU TIME: 25556.615108 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.370068 GB ] [ VIRT MEM : 9.415340 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 388.385210 s ] [ CPU TIME: 25560.674662 s ] <<<<< .. + +* Energy of state 1 -295.3822399360112 +* S^2 of state 1 0.5607441562818768E-02 +* Saved determinants 327680 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.373211 GB ] [ VIRT MEM : 9.415340 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 392.878119 s ] [ CPU TIME: 25650.867903 s ] <<<<< .. + +* Number of generators 327678 + +.. >>>>> [ RES MEM : 3.373211 GB ] [ VIRT MEM : 9.415340 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 392.879295 s ] [ CPU TIME: 25650.952740 s ] <<<<< .. + +* Number of selectors 327678 +* Number of comb teeth 100 +* pt2_n_tasks_max 33 +* PT2 Energy denominator -295.3822399360112 + +.. >>>>> [ RES MEM : 3.412231 GB ] [ VIRT MEM : 9.455387 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 393.010599 s ] [ CPU TIME: 25660.382530 s ] <<<<< .. + +* Number of generators 327678 + +.. >>>>> [ RES MEM : 3.412231 GB ] [ VIRT MEM : 9.455387 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 393.011750 s ] [ CPU TIME: 25660.465507 s ] <<<<< .. + +* Number of selectors 327678 +* Number of comb teeth 100 +* pt2_n_tasks_max 33 +* Number of tasks 401726 +* Number of fragmented tasks 14165 +* Number of threads for PT2 72 +* Memory (Gb) 3.554870140030980 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -295.5380012322 0.263E-02 0.9430316541 0.0271390127 54.7267 + 5 -295.5367176548 0.176E-02 0.9360855317 0.0269145809 60.9317 + 6 -295.5381054644 0.201E-02 0.9425454496 0.0272213628 64.5676 + 7 -295.5382419739 0.170E-02 0.9425652213 0.0272762135 71.0676 + 10 -295.5367788155 0.141E-02 0.9350853200 0.0270073306 78.2708 + 13 -295.5364676951 0.113E-02 0.9330311637 0.0269557779 86.2678 + 14 -295.5365906440 0.105E-02 0.9340306515 0.0269729241 94.5075 + 15 -295.5364639989 0.946E-03 0.9327393589 0.0269640192 97.5226 + 17 -295.5362275404 0.932E-03 0.9308235884 0.0269339769 99.8536 + 18 -295.5364796828 0.915E-03 0.9327765899 0.0269650032 103.8906 + 21 -295.5362907879 0.777E-03 0.9323383281 0.0269125179 110.0598 + 24 -295.5364804811 0.680E-03 0.9333133370 0.0269550497 112.1766 + 25 -295.5365528951 0.656E-03 0.9336993305 0.0269684591 121.1151 + 27 -295.5364994429 0.654E-03 0.9328978590 0.0269720833 124.7757 + 28 -295.5365443922 0.623E-03 0.9329190254 0.0269868861 133.3615 + 29 -295.5365580633 0.602E-03 0.9329529429 0.0269913859 137.4170 + 32 -295.5366983335 0.550E-03 0.9335587161 0.0270255416 139.6375 + 33 -295.5367286193 0.534E-03 0.9336407857 0.0270330589 142.9125 + 34 -295.5367443385 0.517E-03 0.9334181373 0.0270433508 151.1155 + 37 -295.5367507970 0.498E-03 0.9342967891 0.0270237097 157.7435 + 39 -295.5367857677 0.471E-03 0.9346412768 0.0270239050 162.3271 + 43 -295.5364873008 0.479E-03 0.9324915409 0.0269807793 171.9195 + 44 -295.5364133882 0.473E-03 0.9319448337 0.0269710907 177.6655 + 47 -295.5365160218 0.455E-03 0.9324766896 0.0269889025 179.5887 + 48 -295.5364988054 0.446E-03 0.9324744239 0.0269843292 183.2626 + 50 -295.5366076916 0.435E-03 0.9331257037 0.0270032006 185.7965 + 52 -295.5366836238 0.422E-03 0.9338760286 0.0270063219 193.2976 + 54 -295.5366217000 0.409E-03 0.9331886685 0.0270021649 194.3943 + 55 -295.5365694826 0.390E-03 0.9329041060 0.0269945337 197.1486 + 58 -295.5366175672 0.373E-03 0.9332901010 0.0270020908 204.2266 + 61 -295.5364169394 0.379E-03 0.9319719924 0.0269710788 206.0936 + 62 -295.5364412612 0.372E-03 0.9322052081 0.0269731239 209.4019 + 63 -295.5364206842 0.367E-03 0.9321025107 0.0269687609 214.6237 + 71 -295.5363320962 0.342E-03 0.9318292054 0.0269467869 216.0045 + 73 -295.5364638522 0.346E-03 0.9327066445 0.0269667388 219.8685 + 74 -295.5364512906 0.341E-03 0.9326056661 0.0269654220 221.0165 + 75 -295.5363198225 0.347E-03 0.9315333405 0.0269502834 226.6685 + 76 -295.5362882619 0.344E-03 0.9315052590 0.0269405253 229.3976 + 78 -295.5362703541 0.336E-03 0.9314665160 0.0269351716 231.7840 + 80 -295.5362308888 0.334E-03 0.9314566228 0.0269220973 237.9656 + 83 -295.5363399032 0.331E-03 0.9320960280 0.0269412334 242.8746 + 86 -295.5363098574 0.321E-03 0.9316580302 0.0269424135 245.0125 + 87 -295.5363708990 0.324E-03 0.9320267954 0.0269532589 248.0261 + 89 -295.5363235254 0.318E-03 0.9316415368 0.0269474943 250.3808 + 95 -295.5362780649 0.299E-03 0.9315144041 0.0269358239 253.0746 + 96 -295.5362976675 0.297E-03 0.9314989372 0.0269429516 257.1912 + 97 -295.5363028056 0.294E-03 0.9314702982 0.0269453018 263.3729 + 98 -295.5362540212 0.292E-03 0.9311874823 0.0269359028 265.9370 + 100 -295.5362044842 0.289E-03 0.9309408793 0.0269270760 269.2144 + 105 -295.5361310263 0.293E-03 0.9301433182 0.0269225772 274.9469 + 109 -295.5361015204 0.284E-03 0.9298844371 0.0269202575 278.1818 + 110 -295.5361112467 0.281E-03 0.9301000356 0.0269183716 279.7251 + 114 -295.5361050212 0.278E-03 0.9302286248 0.0269139126 283.6746 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.910500 GB ] [ VIRT MEM : 9.625687 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 677.830441 s ] [ CPU TIME: 46011.753585 s ] <<<<< .. + +* Number of generators 327678 + +.. >>>>> [ RES MEM : 3.910500 GB ] [ VIRT MEM : 9.625687 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 677.831604 s ] [ CPU TIME: 46011.836425 s ] <<<<< .. + +* Number of selectors 327678 +* Number of comb teeth 100 +* pt2_n_tasks_max 33 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8364861899315912 + +Summary at N_det = 327680 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -295.38223994 +# PT2 -0.15386509 0.00027774 +# rPT2 -0.14983251 0.00027047 +# +# E+PT2 -295.53610502 0.00027774 +# E+rPT2 -295.53207244 0.00027047 +# ============ ============================= + + N_det = 327680 + N_states = 1 + + * State 1 + < S^2 > = 5.607441562818768E-003 + E = -295.382239936011 + Variance = 0.930228624791178 + PT norm = 0.164054602372278 + PT2 = -0.153865085213448 + rPT2 = -0.149832506241879 + E+PT2 = -295.536105021225 +/- 2.777446173551428E-004 + E+rPT2 = -295.532072442253 +/- 2.704653369267145E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.857674810953 + Ven = -1115.66185532513 + Vee = 312.430358191077 + Vecp = 0.000000000000000E+000 + T = 294.991582387093 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1590 -295.57402842 + -0.1760 -295.57145788 + -0.2090 -295.57010568 + -0.2616 -295.56584519 + -0.3243 -295.56474575 + -0.3905 -295.56394402 + -0.4547 -295.56295478 + =========== =================== + +* Number of unique beta determinants 90869 +* Number of unique alpha determinants 90432 + +.. >>>>> [ RES MEM : 4.131939 GB ] [ VIRT MEM : 9.839108 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 685.165092 s ] [ CPU TIME: 46535.722144 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 655360 +* Number of threads for diagonalization 72 +* Memory(Gb) 1.137706331908703 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -295.3822399393 0.005607 0.134E-02 + 2 -295.3884185793 0.006260 0.156E-03 + 3 -295.3886217521 0.006464 0.335E-04 + 4 -295.3886962503 0.006745 0.938E-05 + 5 -295.3887238250 0.006978 0.165E-05 + 6 -295.3887286735 0.007055 0.249E-06 + 7 -295.3887294657 0.007080 0.582E-07 + 8 -295.3887296019 0.007084 0.835E-08 + 9 -295.3887296256 0.007084 0.154E-08 + 10 -295.3887296293 0.007083 0.215E-09 + 11 -295.3887296298 0.007083 0.318E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.771759 GB ] [ VIRT MEM : 10.567642 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 762.131110 s ] [ CPU TIME: 51812.450182 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.127296 GB ] [ VIRT MEM : 9.833744 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 762.210642 s ] [ CPU TIME: 51818.027421 s ] <<<<< .. + +* Energy of state 1 -295.3887296298085 +* S^2 of state 1 0.7082998059407502E-02 +* Saved determinants 655360 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.131359 GB ] [ VIRT MEM : 9.833744 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 771.112315 s ] [ CPU TIME: 51975.529085 s ] <<<<< .. + +* Number of generators 655353 + +.. >>>>> [ RES MEM : 4.131359 GB ] [ VIRT MEM : 9.833744 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 771.114283 s ] [ CPU TIME: 51975.670732 s ] <<<<< .. + +* Number of selectors 655353 +* Number of comb teeth 100 +* pt2_n_tasks_max 66 +* PT2 Energy denominator -295.3887296298085 + +.. >>>>> [ RES MEM : 4.182384 GB ] [ VIRT MEM : 9.885536 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 771.423487 s ] [ CPU TIME: 51997.878231 s ] <<<<< .. + +* Number of generators 655353 + +.. >>>>> [ RES MEM : 4.182384 GB ] [ VIRT MEM : 9.885536 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 771.425364 s ] [ CPU TIME: 51998.013463 s ] <<<<< .. + +* Number of selectors 655353 +* Number of comb teeth 100 +* pt2_n_tasks_max 66 +* Number of tasks 796215 +* Number of fragmented tasks 14928 +* Number of threads for PT2 72 +* Memory (Gb) 7.104997189007699 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -295.5385491191 0.158E-02 0.9224334631 0.0257004961 82.8442 + 4 -295.5392994515 0.134E-02 0.9256861815 0.0258790024 94.9742 + 5 -295.5380820590 0.162E-02 0.9147205759 0.0257726675 104.9432 + 7 -295.5383359069 0.120E-02 0.9156987228 0.0258347264 118.3302 + 8 -295.5375967222 0.128E-02 0.9115378214 0.0256918212 122.2335 + 9 -295.5371043959 0.121E-02 0.9084181790 0.0256079598 132.6182 + 10 -295.5377037599 0.121E-02 0.9114965770 0.0257232392 139.3699 + 12 -295.5376843628 0.100E-02 0.9091064300 0.0257823645 143.7912 + 13 -295.5380583599 0.994E-03 0.9116509612 0.0258351476 146.0436 + 14 -295.5381062215 0.920E-03 0.9125993259 0.0258284141 153.8092 + 15 -295.5388036679 0.111E-02 0.9173059487 0.0259395897 160.6205 + 17 -295.5384633001 0.106E-02 0.9154938665 0.0258760448 168.5156 + 18 -295.5387700632 0.105E-02 0.9182890344 0.0259030612 172.9610 + 19 -295.5386025847 0.982E-03 0.9168751899 0.0258778850 180.9502 + 20 -295.5385954812 0.931E-03 0.9171876184 0.0258653019 190.7448 + 21 -295.5387578290 0.900E-03 0.9187838546 0.0258794732 192.4062 + 25 -295.5389997485 0.793E-03 0.9202629799 0.0259187988 201.8432 + 27 -295.5388366056 0.745E-03 0.9191011684 0.0258941237 217.8722 + 29 -295.5386336007 0.753E-03 0.9174967869 0.0258719592 222.1452 + 30 -295.5383991933 0.739E-03 0.9158272643 0.0258365474 235.5306 + 31 -295.5383683705 0.715E-03 0.9156168966 0.0258301042 237.1942 + 33 -295.5380699978 0.695E-03 0.9135553651 0.0257854554 246.8022 + 34 -295.5380735594 0.674E-03 0.9136351448 0.0257857738 248.2742 + 36 -295.5382910657 0.650E-03 0.9152715478 0.0258143362 256.4886 + 37 -295.5384392930 0.649E-03 0.9156972647 0.0258557347 263.2572 + 39 -295.5385474499 0.631E-03 0.9163067793 0.0258745203 264.6563 + 40 -295.5385737544 0.612E-03 0.9160329292 0.0258924101 270.8545 + 41 -295.5385948533 0.597E-03 0.9163833412 0.0258927149 273.8454 + 42 -295.5386176475 0.583E-03 0.9163806687 0.0259000197 274.8553 + 43 -295.5386059736 0.569E-03 0.9163517993 0.0258959499 281.8222 + 44 -295.5385877243 0.556E-03 0.9160789290 0.0258980342 283.7573 + 46 -295.5384815182 0.535E-03 0.9158862490 0.0258694328 288.3455 + 47 -295.5383538317 0.538E-03 0.9150930577 0.0258481897 297.8962 + 48 -295.5383993274 0.526E-03 0.9152608933 0.0258581992 299.0573 + 50 -295.5384594352 0.507E-03 0.9153508384 0.0258760238 310.4502 + 53 -295.5384349882 0.477E-03 0.9151765575 0.0258738045 314.6632 + 54 -295.5383791924 0.471E-03 0.9148319805 0.0258644225 315.6779 + 55 -295.5384147920 0.464E-03 0.9149864001 0.0258718513 327.9082 + 61 -295.5384762784 0.436E-03 0.9157205288 0.0258760875 338.7202 + 63 -295.5383666591 0.422E-03 0.9147064449 0.0258658714 342.8298 + 65 -295.5383188915 0.413E-03 0.9143904885 0.0258575656 350.9789 + 70 -295.5383536953 0.386E-03 0.9146764565 0.0258623129 357.5972 + 73 -295.5382244018 0.372E-03 0.9135447219 0.0258472286 362.5643 + 74 -295.5382435745 0.367E-03 0.9135399642 0.0258529335 374.1292 + 75 -295.5382559401 0.363E-03 0.9134576933 0.0258590025 377.8782 + 80 -295.5381172942 0.362E-03 0.9125021007 0.0258375293 382.2682 + 82 -295.5380881562 0.347E-03 0.9122564347 0.0258337357 391.8322 + 85 -295.5380291465 0.353E-03 0.9117384033 0.0258283326 402.7664 + 87 -295.5380379010 0.345E-03 0.9118533499 0.0258284475 406.3262 + 92 -295.5380017394 0.330E-03 0.9113751734 0.0258287336 417.8293 + 93 -295.5380522690 0.331E-03 0.9115809084 0.0258398026 420.0882 + 95 -295.5380623103 0.327E-03 0.9117495374 0.0258389486 421.2923 + 97 -295.5380050249 0.323E-03 0.9114358616 0.0258284280 424.2972 + 98 -295.5379857976 0.320E-03 0.9112924966 0.0258253379 435.3319 + 100 -295.5380022411 0.313E-03 0.9111858355 0.0258351944 436.4741 + 101 -295.5380361180 0.312E-03 0.9114079332 0.0258403242 440.6569 + 105 -295.5381703378 0.315E-03 0.9123593922 0.0258614186 449.7012 + 110 -295.5380828596 0.306E-03 0.9118713465 0.0258455834 452.7011 + 113 -295.5381309343 0.316E-03 0.9121227811 0.0258540245 456.9522 + 114 -295.5380991730 0.314E-03 0.9118762802 0.0258497486 468.1662 + 115 -295.5380110822 0.310E-03 0.9110230103 0.0258429630 472.9622 + 117 -295.5380009735 0.305E-03 0.9109773065 0.0258413255 485.2382 + 120 -295.5380013635 0.300E-03 0.9108152976 0.0258449457 488.9403 + 122 -295.5379841705 0.295E-03 0.9107250888 0.0258415697 497.4162 + 123 -295.5380078712 0.294E-03 0.9108751067 0.0258453174 500.0295 + 127 -295.5380201221 0.283E-03 0.9108631936 0.0258495376 503.9240 + 132 -295.5380065090 0.274E-03 0.9105968372 0.0258517522 507.2496 + 133 -295.5379790926 0.273E-03 0.9104808175 0.0258452296 508.5689 + 135 -295.5379541786 0.269E-03 0.9103032108 0.0258413283 514.8346 + 136 -295.5379639307 0.268E-03 0.9103580272 0.0258433746 520.0973 + 137 -295.5379536166 0.266E-03 0.9103051201 0.0258414287 523.0066 + 138 -295.5379253158 0.265E-03 0.9101460871 0.0258361569 528.6635 + 139 -295.5379222215 0.264E-03 0.9100849912 0.0258361975 539.6432 + 147 -295.5379109506 0.258E-03 0.9102351182 0.0258283497 544.3305 + 149 -295.5379688255 0.258E-03 0.9105727941 0.0258385364 546.6362 + 151 -295.5379853472 0.252E-03 0.9106541619 0.0258409987 553.9301 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.468468 GB ] [ VIRT MEM : 9.793919 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1327.780228 s ] [ CPU TIME: 91727.436994 s ] <<<<< .. + +* Number of generators 655353 + +.. >>>>> [ RES MEM : 4.468468 GB ] [ VIRT MEM : 9.793919 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1327.782108 s ] [ CPU TIME: 91727.570374 s ] <<<<< .. + +* Number of selectors 655353 +* Number of comb teeth 100 +* pt2_n_tasks_max 66 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8416088891939733 + +Summary at N_det = 655360 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -295.38872963 +# PT2 -0.14923497 0.00025130 +# rPT2 -0.14547636 0.00024497 +# +# E+PT2 -295.53796460 0.00025130 +# E+rPT2 -295.53420599 0.00024497 +# ============ ============================= + + N_det = 655360 + N_states = 1 + + * State 1 + < S^2 > = 7.082998059407502E-003 + E = -295.388729629808 + Variance = 0.910572869883759 + PT norm = 0.160737635100200 + PT2 = -0.149234974425564 + rPT2 = -0.145476361700921 + E+PT2 = -295.537964604234 +/- 2.513026000743839E-004 + E+rPT2 = -295.534205991509 +/- 2.449733253583786E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.857674810953 + Ven = -1115.67555619993 + Vee = 312.420727400838 + Vecp = 0.000000000000000E+000 + T = 295.008424358333 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1498 -295.60545730 + -0.1590 -295.58296906 + -0.1760 -295.57536226 + -0.2090 -295.57198149 + -0.2616 -295.56734009 + -0.3243 -295.56586938 + -0.3905 -295.56489275 + =========== =================== + +* Number of unique beta determinants 181731 +* Number of unique alpha determinants 184358 + +.. >>>>> [ RES MEM : 4.139526 GB ] [ VIRT MEM : 9.693619 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1346.810813 s ] [ CPU TIME: 93067.179814 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1310720 +* Number of threads for diagonalization 72 +* Memory(Gb) 2.283027973026037 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -295.3887296301 0.007083 0.735E-03 + 2 -295.3921446988 0.007545 0.564E-04 + 3 -295.3922354735 0.007659 0.119E-04 + 4 -295.3922573831 0.007783 0.247E-05 + 5 -295.3922645598 0.007894 0.563E-06 + 6 -295.3922659640 0.007943 0.120E-06 + 7 -295.3922662528 0.007975 0.223E-07 + 8 -295.3922663194 0.007992 0.636E-08 + 9 -295.3922663368 0.008001 0.103E-08 + 10 -295.3922663396 0.008003 0.158E-09 + 11 -295.3922663400 0.008004 0.228E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 5.333260 GB ] [ VIRT MEM : 11.046139 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1546.176185 s ] [ CPU TIME: 106644.346646 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.044373 GB ] [ VIRT MEM : 9.579819 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1546.337524 s ] [ CPU TIME: 106650.911365 s ] <<<<< .. + +* Energy of state 1 -295.3922663400498 +* S^2 of state 1 0.8003749249338606E-02 +* Saved determinants 1310720 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.002197 GB ] [ VIRT MEM : 9.396420 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1563.623240 s ] [ CPU TIME: 106914.277492 s ] <<<<< .. + +* Number of generators 1310462 + +.. >>>>> [ RES MEM : 4.002197 GB ] [ VIRT MEM : 9.396420 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1563.626634 s ] [ CPU TIME: 106914.518271 s ] <<<<< .. + +* Number of selectors 1310462 +* Number of comb teeth 100 +* pt2_n_tasks_max 132 +* PT2 Energy denominator -295.3922663400498 + +.. >>>>> [ RES MEM : 4.151249 GB ] [ VIRT MEM : 9.547771 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1564.442121 s ] [ CPU TIME: 106971.992933 s ] <<<<< .. + +* Number of generators 1310462 + +.. >>>>> [ RES MEM : 4.151249 GB ] [ VIRT MEM : 9.547771 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1564.445450 s ] [ CPU TIME: 106972.232311 s ] <<<<< .. + +* Number of selectors 1310462 +* Number of comb teeth 100 +* pt2_n_tasks_max 132 +* Number of tasks 1540405 +* Number of fragmented tasks 15335 +* Number of threads for PT2 72 +* Memory (Gb) 14.20524475999176 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -295.5378378486 0.330E-02 0.8900087980 0.0251666758 174.1235 + 4 -295.5395886590 0.293E-02 0.9006368388 0.0254468262 202.9224 + 6 -295.5392949705 0.208E-02 0.9015704769 0.0252983164 235.7045 + 8 -295.5398218699 0.158E-02 0.9057024087 0.0253691245 248.8893 + 9 -295.5395777734 0.137E-02 0.9038396050 0.0253335542 265.2565 + 11 -295.5395252996 0.131E-02 0.9042519257 0.0253208002 271.6416 + 12 -295.5391252738 0.123E-02 0.9010199488 0.0252795210 301.0349 + 15 -295.5387515337 0.986E-03 0.8986819434 0.0252217413 327.5478 + 18 -295.5383050323 0.825E-03 0.8956360097 0.0251486457 346.1795 + 20 -295.5379933170 0.814E-03 0.8937766981 0.0250901241 370.0945 + 22 -295.5378328873 0.742E-03 0.8920647025 0.0250898383 389.1196 + 27 -295.5371732131 0.700E-03 0.8878961666 0.0249855500 422.9571 + 29 -295.5371941875 0.661E-03 0.8884435905 0.0249792957 452.8105 + 30 -295.5371870550 0.639E-03 0.8885129511 0.0249774342 470.2800 + 32 -295.5372414070 0.603E-03 0.8881457007 0.0250059274 475.2366 + 33 -295.5373071209 0.587E-03 0.8884618893 0.0250207041 477.0465 + 34 -295.5372680143 0.570E-03 0.8886435115 0.0250039206 495.1656 + 36 -295.5368511669 0.593E-03 0.8856766708 0.0249407861 508.3265 + 40 -295.5368412775 0.564E-03 0.8852990595 0.0249478719 511.1906 + 41 -295.5369443037 0.555E-03 0.8860823668 0.0249620147 533.7355 + 42 -295.5370202092 0.547E-03 0.8867614212 0.0249689204 535.2745 + 43 -295.5371845099 0.559E-03 0.8879366023 0.0249911170 545.3437 + 45 -295.5371920015 0.535E-03 0.8873466390 0.0250078722 549.8095 + 47 -295.5371202056 0.510E-03 0.8869124268 0.0249945536 558.4065 + 48 -295.5370192997 0.509E-03 0.8864145067 0.0249760943 585.6895 + 50 -295.5370334569 0.500E-03 0.8866281598 0.0249728409 596.2175 + 55 -295.5371274497 0.484E-03 0.8879477460 0.0249696742 624.5489 + 62 -295.5369921062 0.462E-03 0.8875328975 0.0249383050 627.1620 + 63 -295.5370503314 0.459E-03 0.8880019259 0.0249446981 636.2482 + 65 -295.5371243878 0.451E-03 0.8882065202 0.0249634425 641.2545 + 67 -295.5372271268 0.439E-03 0.8887678566 0.0249815481 653.4412 + 68 -295.5371764868 0.436E-03 0.8883442767 0.0249756899 660.5433 + 69 -295.5372410251 0.434E-03 0.8888444756 0.0249830761 662.5213 + 70 -295.5372463714 0.428E-03 0.8888261341 0.0249851780 669.6006 + 73 -295.5372320238 0.415E-03 0.8888083801 0.0249808939 682.6596 + 74 -295.5372586119 0.410E-03 0.8891285958 0.0249814279 696.1115 + 79 -295.5371649099 0.386E-03 0.8886204970 0.0249631840 720.5635 + 80 -295.5372408930 0.389E-03 0.8890695878 0.0249755168 744.6589 + 89 -295.5374463382 0.395E-03 0.8904047093 0.0250067830 752.9025 + 93 -295.5375219422 0.383E-03 0.8913329223 0.0250091618 772.2335 + 95 -295.5374697798 0.380E-03 0.8910593097 0.0249991681 791.9896 + 104 -295.5375885639 0.355E-03 0.8917153701 0.0250219363 798.5465 + 105 -295.5375743285 0.352E-03 0.8916123104 0.0250196813 827.5835 + 113 -295.5374299401 0.334E-03 0.8907407323 0.0249951544 842.6616 + 119 -295.5374653354 0.328E-03 0.8909841518 0.0250002139 851.2495 + 122 -295.5374926712 0.311E-03 0.8910972750 0.0250063531 860.5075 + 123 -295.5374867896 0.308E-03 0.8911377280 0.0250042827 895.0515 + 134 -295.5376573794 0.295E-03 0.8926100948 0.0250226986 909.0135 + 136 -295.5376900623 0.292E-03 0.8928542055 0.0250269314 911.2056 + 140 -295.5376547009 0.285E-03 0.8926780334 0.0250199693 920.3551 + 141 -295.5376838439 0.284E-03 0.8928366153 0.0250252767 925.6065 + 142 -295.5376495657 0.284E-03 0.8926299575 0.0250195636 935.8694 + 148 -295.5376731617 0.277E-03 0.8927472537 0.0250237488 953.8048 + 151 -295.5377364329 0.273E-03 0.8934248968 0.0250260791 965.5854 + 153 -295.5377494094 0.270E-03 0.8935266618 0.0250278608 967.8129 + 154 -295.5377339302 0.269E-03 0.8934554264 0.0250245048 975.3332 + 157 -295.5376794174 0.267E-03 0.8930618835 0.0250161382 991.7338 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.241207 GB ] [ VIRT MEM : 10.741302 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2561.058758 s ] [ CPU TIME: 178084.491493 s ] <<<<< .. + +* Number of generators 1310462 + +.. >>>>> [ RES MEM : 5.241207 GB ] [ VIRT MEM : 10.741302 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2561.062025 s ] [ CPU TIME: 178084.723165 s ] <<<<< .. + +* Number of selectors 1310462 +* Number of comb teeth 100 +* pt2_n_tasks_max 132 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8455290482220053 + +Summary at N_det = 1310720 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -295.39226634 +# PT2 -0.14541308 0.00026653 +# rPT2 -0.14186418 0.00026003 +# +# E+PT2 -295.53767942 0.00026653 +# E+rPT2 -295.53413052 0.00026003 +# ============ ============================= + + N_det = 1310720 + N_states = 1 + + * State 1 + < S^2 > = 8.003749249338606E-003 + E = -295.392266340050 + Variance = 0.893061883491944 + PT norm = 0.158164908095035 + PT2 = -0.145413077387668 + rPT2 = -0.141864183377378 + E+PT2 = -295.537679417438 +/- 2.665315083740212E-004 + E+rPT2 = -295.534130523427 +/- 2.600266458773670E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.857674810953 + Ven = -1115.68138191235 + Vee = 312.414521103431 + Vecp = 0.000000000000000E+000 + T = 295.016919657915 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1455 -295.53116660 + -0.1498 -295.57225233 + -0.1590 -295.57604425 + -0.1760 -295.57366855 + -0.2090 -295.57157709 + -0.2616 -295.56752227 + -0.3243 -295.56611468 + =========== =================== + +* Number of unique beta determinants 361720 +* Number of unique alpha determinants 369026 + +.. >>>>> [ RES MEM : 5.167023 GB ] [ VIRT MEM : 10.911476 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2611.154633 s ] [ CPU TIME: 181590.638215 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 2621440 +* Number of threads for diagonalization 72 +* Memory(Gb) 4.566847156733274 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -295.3922663411 0.008004 0.329E-03 + 2 -295.3938739523 0.008357 0.128E-04 + 3 -295.3939042473 0.008384 0.321E-05 + 4 -295.3939083516 0.008407 0.254E-06 + 5 -295.3939090706 0.008419 0.502E-07 + 6 -295.3939091899 0.008423 0.857E-08 + 7 -295.3939092138 0.008426 0.147E-08 + 8 -295.3939092179 0.008427 0.240E-09 + 9 -295.3939092187 0.008428 0.700E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 7.498993 GB ] [ VIRT MEM : 13.821129 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3041.152620 s ] [ CPU TIME: 211337.765522 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.155312 GB ] [ VIRT MEM : 10.889965 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3041.392780 s ] [ CPU TIME: 211344.678861 s ] <<<<< .. + +* Energy of state 1 -295.3939092186502 +* S^2 of state 1 0.8428457550049239E-02 +* Saved determinants 2621440 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.044193 GB ] [ VIRT MEM : 10.302940 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3073.120380 s ] [ CPU TIME: 211804.128086 s ] <<<<< .. + +* Number of generators 2620315 + +.. >>>>> [ RES MEM : 5.044193 GB ] [ VIRT MEM : 10.302940 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3073.126503 s ] [ CPU TIME: 211804.568159 s ] <<<<< .. + +* Number of selectors 2620315 +* Number of comb teeth 100 +* pt2_n_tasks_max 263 +* PT2 Energy denominator -295.3939092186502 + +.. >>>>> [ RES MEM : 5.307728 GB ] [ VIRT MEM : 10.568886 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3074.720148 s ] [ CPU TIME: 211902.929046 s ] <<<<< .. + +* Number of generators 2620315 + +.. >>>>> [ RES MEM : 5.307728 GB ] [ VIRT MEM : 10.568886 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3074.726179 s ] [ CPU TIME: 211903.362495 s ] <<<<< .. + +* Number of selectors 2620315 +* Number of comb teeth 100 +* pt2_n_tasks_max 263 +* Number of tasks 3008970 +* Number of fragmented tasks 15454 +* Number of threads for PT2 72 +* Memory (Gb) 25.49441284704954 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -295.5409910373 0.107E-02 0.8957888598 0.0255295897 342.4143 + 4 -295.5409458734 0.722E-03 0.8972242121 0.0254807808 395.0511 + 6 -295.5415009986 0.977E-03 0.9066588102 0.0253734567 429.7710 + 8 -295.5405285785 0.103E-02 0.9006000879 0.0252324591 468.1938 + 9 -295.5402881745 0.933E-03 0.8994674083 0.0251852183 508.0451 + 10 -295.5396796323 0.984E-03 0.8966784749 0.0250621867 525.3313 + 11 -295.5392252227 0.100E-02 0.8932550026 0.0250009013 539.0396 + 12 -295.5394598250 0.946E-03 0.8949431539 0.0250330832 615.6801 + 15 -295.5395518762 0.785E-03 0.8952433801 0.0250602985 658.6438 + 18 -295.5393680069 0.667E-03 0.8929203984 0.0250522448 678.8605 + 19 -295.5390649389 0.701E-03 0.8911928310 0.0249958892 718.0603 + 20 -295.5390895617 0.665E-03 0.8917708146 0.0249881013 799.5411 + 24 -295.5388975108 0.570E-03 0.8902782725 0.0249577023 826.2851 + 27 -295.5391883432 0.645E-03 0.8918614179 0.0250132435 858.9921 + 28 -295.5395065516 0.699E-03 0.8937813586 0.0250675051 864.7632 + 29 -295.5394349670 0.678E-03 0.8932767846 0.0250535581 879.2919 + 30 -295.5392666216 0.666E-03 0.8924276940 0.0250164942 943.2812 + 32 -295.5393978519 0.632E-03 0.8930171491 0.0250439605 955.3562 + 33 -295.5395174233 0.608E-03 0.8936309209 0.0250663933 960.9006 + 34 -295.5393919322 0.603E-03 0.8929507149 0.0250414486 1003.6929 + 35 -295.5395333146 0.611E-03 0.8943280313 0.0250495797 1013.3861 + 36 -295.5396323174 0.602E-03 0.8948094191 0.0250695051 1036.5361 + 38 -295.5393990126 0.594E-03 0.8931165442 0.0250374054 1039.5461 + 40 -295.5392316586 0.560E-03 0.8924161675 0.0250005396 1055.1885 + 42 -295.5393333400 0.538E-03 0.8930844371 0.0250172721 1104.8282 + 43 -295.5393471565 0.526E-03 0.8933034928 0.0250150880 1146.7613 + 44 -295.5392871578 0.517E-03 0.8928318000 0.0250081422 1186.7382 + 49 -295.5388982500 0.481E-03 0.8910700030 0.0249205628 1222.3802 + 52 -295.5388980246 0.470E-03 0.8913557453 0.0249129902 1224.6101 + 53 -295.5388415344 0.455E-03 0.8910709387 0.0249016620 1245.3411 + 56 -295.5387927431 0.441E-03 0.8903255116 0.0249057061 1309.6459 + 62 -295.5387292890 0.434E-03 0.8902376890 0.0248877606 1327.3131 + 65 -295.5389538493 0.435E-03 0.8913886486 0.0249300949 1331.2003 + 67 -295.5389755498 0.437E-03 0.8917275650 0.0249295026 1332.9702 + 68 -295.5389876833 0.431E-03 0.8918990224 0.0249285273 1366.6072 + 71 -295.5391908959 0.436E-03 0.8930253807 0.0249657271 1456.4461 + 74 -295.5393462087 0.443E-03 0.8940030757 0.0249914180 1475.9214 + 84 -295.5392500631 0.390E-03 0.8935738494 0.0249711224 1491.5212 + 85 -295.5392922093 0.388E-03 0.8937423279 0.0249802957 1502.2702 + 87 -295.5392589105 0.392E-03 0.8937194421 0.0249706663 1540.6191 + 93 -295.5392227204 0.373E-03 0.8939075889 0.0249531576 1596.9778 + 103 -295.5390327580 0.347E-03 0.8926824232 0.0249234120 1623.1961 + 104 -295.5390000926 0.345E-03 0.8925372253 0.0249161987 1671.2191 + 105 -295.5389960019 0.342E-03 0.8925704221 0.0249142570 1686.2391 + 109 -295.5389785567 0.331E-03 0.8925543710 0.0249087244 1694.0513 + 111 -295.5388770340 0.330E-03 0.8918462644 0.0248942247 1696.5801 + 113 -295.5388565115 0.327E-03 0.8917407030 0.0248896685 1723.2951 + 119 -295.5387868861 0.322E-03 0.8912861840 0.0248779796 1736.7404 + 120 -295.5388485716 0.325E-03 0.8917130126 0.0248871793 1777.8588 + 122 -295.5388545192 0.319E-03 0.8918592330 0.0248862391 1789.8761 + 124 -295.5388451804 0.315E-03 0.8917679622 0.0248851778 1794.5351 + 125 -295.5388614361 0.313E-03 0.8918521876 0.0248880548 1798.9444 + 131 -295.5387832870 0.303E-03 0.8913356460 0.0248760847 1802.6951 + 134 -295.5387561512 0.298E-03 0.8911571863 0.0248718821 1808.7131 + 135 -295.5387284258 0.297E-03 0.8909840640 0.0248670929 1814.7901 + 136 -295.5387256157 0.295E-03 0.8909481214 0.0248667742 1825.4171 + 138 -295.5387375348 0.288E-03 0.8910623954 0.0248684727 1862.2154 + 139 -295.5387105235 0.287E-03 0.8909057829 0.0248636018 1873.7398 + 143 -295.5387513922 0.285E-03 0.8911577320 0.0248705537 1877.4303 + 145 -295.5387521395 0.283E-03 0.8909574329 0.0248765140 1888.2777 + 146 -295.5387804682 0.282E-03 0.8910891097 0.0248817510 1892.6046 + 147 -295.5387885339 0.280E-03 0.8910831025 0.0248846792 1893.9001 + 149 -295.5388099722 0.279E-03 0.8913550346 0.0248854278 1902.6385 + 150 -295.5388034674 0.277E-03 0.8913485287 0.0248832041 1907.2056 + 151 -295.5387712646 0.277E-03 0.8911509283 0.0248777955 1913.7964 + 152 -295.5387238126 0.279E-03 0.8908509586 0.0248698825 1935.7595 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 6.620098 GB ] [ VIRT MEM : 11.556370 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5020.780802 s ] [ CPU TIME: 350293.598009 s ] <<<<< .. + +* Number of generators 2620315 + +.. >>>>> [ RES MEM : 6.620098 GB ] [ VIRT MEM : 11.556370 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5020.787054 s ] [ CPU TIME: 350294.047345 s ] <<<<< .. + +* Number of selectors 2620315 +* Number of comb teeth 100 +* pt2_n_tasks_max 263 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8463234379719893 + +Summary at N_det = 2621440 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -295.39390922 +# PT2 -0.14481459 0.00027920 +# rPT2 -0.14130047 0.00027243 +# +# E+PT2 -295.53872381 0.00027920 +# E+rPT2 -295.53520969 0.00027243 +# ============ ============================= + + N_det = 2621440 + N_states = 1 + + * State 1 + < S^2 > = 8.428457550049239E-003 + E = -295.393909218650 + Variance = 0.890850958600752 + PT norm = 0.157701878642958 + PT2 = -0.144814593913327 + rPT2 = -0.141300467876163 + E+PT2 = -295.538723812563 +/- 2.792029070384762E-004 + E+rPT2 = -295.535209686526 +/- 2.724276630609052E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.857674810953 + Ven = -1115.68312081631 + Vee = 312.411311170902 + Vecp = 0.000000000000000E+000 + T = 295.020225615802 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1419 -295.80571183 + -0.1455 -295.55551379 + -0.1498 -295.57819704 + -0.1590 -295.57815100 + -0.1760 -295.57482690 + -0.2090 -295.57227468 + -0.2616 -295.56816110 + =========== =================== + +* Number of unique beta determinants 683079 +* Number of unique alpha determinants 702983 + +.. >>>>> [ RES MEM : 6.495815 GB ] [ VIRT MEM : 12.676254 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5181.887931 s ] [ CPU TIME: 361504.258859 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 5242880 +* Number of threads for diagonalization 72 +* Memory(Gb) 9.029970467090607 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -295.3939092207 0.008428 0.301E-03 + 2 -295.3954370389 0.008849 0.104E-04 + 3 -295.3954646274 0.008893 0.279E-05 + 4 -295.3954679857 0.008920 0.184E-06 + 5 -295.3954685088 0.008939 0.367E-07 + 6 -295.3954686072 0.008953 0.121E-07 + 7 -295.3954686383 0.008964 0.225E-08 + 8 -295.3954686457 0.008970 0.431E-09 + 9 -295.3954686471 0.008973 0.135E-09 + 10 -295.3954686475 0.008974 0.196E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 11.440678 GB ] [ VIRT MEM : 18.556923 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6752.419376 s ] [ CPU TIME: 470772.578102 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 6.362713 GB ] [ VIRT MEM : 12.539330 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6752.951822 s ] [ CPU TIME: 470778.977927 s ] <<<<< .. + +* Energy of state 1 -295.3954686474743 +* S^2 of state 1 0.8974298315042834E-02 +* Saved determinants 5242880 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 6.407509 GB ] [ VIRT MEM : 12.616074 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6819.438883 s ] [ CPU TIME: 471651.014296 s ] <<<<< .. + +* Number of generators 5239635 + +.. >>>>> [ RES MEM : 6.407509 GB ] [ VIRT MEM : 12.616074 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6819.450666 s ] [ CPU TIME: 471651.860817 s ] <<<<< .. + +* Number of selectors 5239635 +* Number of comb teeth 100 +* pt2_n_tasks_max 524 +* PT2 Energy denominator -295.3954686474743 + +.. >>>>> [ RES MEM : 7.296799 GB ] [ VIRT MEM : 13.507511 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6822.969918 s ] [ CPU TIME: 471832.540789 s ] <<<<< .. + +* Number of generators 5239635 + +.. >>>>> [ RES MEM : 7.296799 GB ] [ VIRT MEM : 13.507511 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6822.981068 s ] [ CPU TIME: 471832.551870 s ] <<<<< .. + +* Number of selectors 5239635 +* Number of comb teeth 100 +* pt2_n_tasks_max 524 +* Number of tasks 5886337 +* Number of fragmented tasks 15568 +* Number of threads for PT2 72 +* Memory (Gb) 25.77026257831603 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -295.5352616067 0.360E-02 0.8619035061 0.0240077961 593.0473 + 4 -295.5359990027 0.255E-02 0.8664440970 0.0241104453 731.6290 + 5 -295.5362707358 0.199E-02 0.8677935694 0.0241567221 805.3172 + 6 -295.5365494554 0.167E-02 0.8702775196 0.0241832263 921.0588 + 7 -295.5365149674 0.138E-02 0.8700921078 0.0241768066 981.5121 + 8 -295.5361154572 0.126E-02 0.8682675465 0.0241055978 1112.0781 + 9 -295.5362185635 0.108E-02 0.8689405346 0.0241155583 1205.3313 + 12 -295.5361104847 0.814E-03 0.8684476859 0.0240740822 1286.8202 + 13 -295.5359462640 0.766E-03 0.8672357157 0.0240609737 1361.3736 + 14 -295.5362013959 0.754E-03 0.8698055616 0.0240799939 1402.9572 + 15 -295.5369753936 0.106E-02 0.8736544310 0.0242332758 1474.2773 + 17 -295.5371990210 0.935E-03 0.8745143691 0.0242831626 1490.7143 + 18 -295.5372722262 0.884E-03 0.8751971962 0.0242869062 1631.4212 + 19 -295.5374074608 0.857E-03 0.8764061563 0.0242945993 1711.9500 + 20 -295.5375151686 0.820E-03 0.8771249704 0.0243124734 1723.4679 + 21 -295.5376045038 0.785E-03 0.8781868472 0.0243136082 1769.9320 + 23 -295.5377475236 0.781E-03 0.8784636850 0.0243507857 1845.4972 + 24 -295.5378610626 0.756E-03 0.8794038226 0.0243631894 1873.4958 + 26 -295.5377457128 0.697E-03 0.8779536209 0.0243667759 1898.4422 + 27 -295.5380015902 0.718E-03 0.8793840109 0.0244135165 1996.5912 + 28 -295.5379585921 0.693E-03 0.8789696460 0.0244113664 2038.3817 + 29 -295.5379438283 0.669E-03 0.8790884395 0.0244043382 2101.7670 + 30 -295.5380785778 0.660E-03 0.8800317594 0.0244227487 2204.3155 + 32 -295.5381636076 0.621E-03 0.8805847675 0.0244399643 2279.8272 + 34 -295.5381732180 0.608E-03 0.8802108318 0.0244525326 2353.4393 + 35 -295.5381943571 0.591E-03 0.8802323241 0.0244585261 2392.1792 + 36 -295.5382301821 0.575E-03 0.8805935223 0.0244606738 2408.4927 + 37 -295.5383474686 0.576E-03 0.8812554818 0.0244801556 2433.6173 + 39 -295.5382815076 0.553E-03 0.8806851705 0.0244724848 2445.1092 + 40 -295.5383286545 0.541E-03 0.8811476737 0.0244753039 2512.9962 + 41 -295.5384578538 0.519E-03 0.8817268891 0.0245024238 2601.6845 + 42 -295.5384231709 0.508E-03 0.8815129107 0.0244960330 2632.4112 + 43 -295.5384978217 0.501E-03 0.8821052140 0.0245061267 2665.8099 + 45 -295.5384930296 0.481E-03 0.8822080174 0.0245009147 2689.1797 + 46 -295.5383409566 0.479E-03 0.8814798136 0.0244724920 2697.2723 + 47 -295.5382242873 0.483E-03 0.8808577009 0.0244516409 2775.9735 + 50 -295.5382842873 0.455E-03 0.8810097409 0.0244668888 2883.5162 + 51 -295.5382629810 0.447E-03 0.8808155941 0.0244644304 2908.4933 + 54 -295.5384090671 0.425E-03 0.8819776323 0.0244799967 2931.9554 + 55 -295.5383619577 0.420E-03 0.8816344203 0.0244728768 2959.6653 + 56 -295.5383552654 0.413E-03 0.8817958723 0.0244667305 2994.6682 + 58 -295.5384104078 0.406E-03 0.8822104977 0.0244751518 3071.5402 + 62 -295.5383558629 0.385E-03 0.8819864691 0.0244637653 3081.6453 + 63 -295.5383458084 0.378E-03 0.8816847459 0.0244671414 3177.3592 + 69 -295.5383876243 0.347E-03 0.8816545817 0.0244828033 3229.3693 + 71 -295.5384579296 0.343E-03 0.8820271973 0.0244966700 3231.4796 + 73 -295.5384031193 0.336E-03 0.8815386873 0.0244915291 3296.1829 + 74 -295.5383352798 0.338E-03 0.8812374753 0.0244781119 3307.3173 + 75 -295.5382637743 0.341E-03 0.8808145378 0.0244655919 3329.7563 + 76 -295.5382312019 0.337E-03 0.8806839153 0.0244576884 3346.5047 + 77 -295.5382781547 0.336E-03 0.8809854391 0.0244649955 3381.0572 + 78 -295.5382672159 0.332E-03 0.8807948684 0.0244660343 3395.1858 + 80 -295.5381921091 0.331E-03 0.8803194849 0.0244539556 3473.3252 + 84 -295.5381357128 0.324E-03 0.8803014722 0.0244369901 3496.7171 + 85 -295.5381165311 0.320E-03 0.8802352882 0.0244325945 3523.9322 + 87 -295.5381390733 0.315E-03 0.8803033255 0.0244371422 3528.2082 + 89 -295.5381116561 0.309E-03 0.8800190115 0.0244362442 3530.6342 + 90 -295.5381141260 0.313E-03 0.8800428665 0.0244355919 3546.2953 + 91 -295.5380815931 0.311E-03 0.8798839053 0.0244288858 3622.9045 + 92 -295.5381211638 0.310E-03 0.8801827510 0.0244340124 3657.6153 + 93 -295.5381230506 0.307E-03 0.8801866514 0.0244345348 3746.5498 + 101 -295.5381192632 0.300E-03 0.8800503308 0.0244400312 3749.0032 + 103 -295.5381647171 0.306E-03 0.8802672809 0.0244490204 3841.8662 + 109 -295.5381245273 0.298E-03 0.8797967057 0.0244478327 3869.1503 + 110 -295.5380775581 0.299E-03 0.8794761926 0.0244407929 3874.0762 + 111 -295.5380377590 0.299E-03 0.8792712638 0.0244326340 3909.5022 + 113 -295.5381027028 0.302E-03 0.8795874274 0.0244450495 3975.6955 + 114 -295.5380816609 0.300E-03 0.8794488359 0.0244414995 4056.8712 + 120 -295.5379315043 0.294E-03 0.8783805240 0.0244186771 4059.5080 + 121 -295.5379230616 0.297E-03 0.8783989222 0.0244151152 4130.9634 + 123 -295.5379831762 0.299E-03 0.8787779086 0.0244241859 4144.5941 + 129 -295.5380680203 0.299E-03 0.8792822540 0.0244391825 4151.0202 + 131 -295.5380967636 0.299E-03 0.8795052447 0.0244427711 4179.1304 + 132 -295.5380957832 0.296E-03 0.8794526126 0.0244434180 4212.0342 + 136 -295.5380597560 0.294E-03 0.8791010639 0.0244406677 4221.9756 + 137 -295.5380080803 0.296E-03 0.8787378777 0.0244327713 4254.9252 + 138 -295.5379954576 0.298E-03 0.8785061270 0.0244349805 4292.8975 + 142 -295.5380555342 0.296E-03 0.8789814770 0.0244421660 4331.4212 + 143 -295.5380291078 0.295E-03 0.8788516231 0.0244369702 4363.9183 + 147 -295.5380207923 0.287E-03 0.8786391538 0.0244395257 4366.1222 + 148 -295.5380159259 0.285E-03 0.8786231307 0.0244381388 4402.8488 + 149 -295.5380222371 0.283E-03 0.8787222531 0.0244379934 4421.0909 + 151 -295.5380567160 0.280E-03 0.8790024784 0.0244428496 4423.8899 + 153 -295.5381259450 0.281E-03 0.8794194212 0.0244540534 4440.1388 + 154 -295.5381368321 0.279E-03 0.8794750038 0.0244567623 4441.4782 + 155 -295.5381533428 0.278E-03 0.8796387246 0.0244578324 4467.2216 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 9.001842 GB ] [ VIRT MEM : 13.821472 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11309.209142 s ] [ CPU TIME: 789956.628635 s ] <<<<< .. + +* Number of generators 5239635 + +.. >>>>> [ RES MEM : 9.001842 GB ] [ VIRT MEM : 13.821472 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11309.220899 s ] [ CPU TIME: 789956.640299 s ] <<<<< .. + +* Number of selectors 5239635 +* Number of comb teeth 100 +* pt2_n_tasks_max 524 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8484464944417239 + +Summary at N_det = 5242880 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -295.39546865 +# PT2 -0.14268470 0.00027793 +# rPT2 -0.13927825 0.00027130 +# +# E+PT2 -295.53815334 0.00027793 +# E+rPT2 -295.53474690 0.00027130 +# ============ ============================= + + N_det = 5242880 + N_states = 1 + + * State 1 + < S^2 > = 8.974298315042834E-003 + E = -295.395468647474 + Variance = 0.879638724609962 + PT norm = 0.156390000957435 + PT2 = -0.142684695342779 + rPT2 = -0.139278251217608 + E+PT2 = -295.538153342817 +/- 2.779324204731296E-004 + E+rPT2 = -295.534746898692 +/- 2.712970819132314E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.857674810953 + Ven = -1115.68541171395 + Vee = 312.408593772036 + Vecp = 0.000000000000000E+000 + T = 295.023674483488 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1413 -295.50287283 + -0.1419 -295.55076950 + -0.1455 -295.54972619 + -0.1498 -295.57102142 + -0.1590 -295.57506968 + -0.1760 -295.57370349 + -0.2090 -295.57188408 + =========== =================== + +* Number of unique beta determinants 1190729 +* Number of unique alpha determinants 1245187 + +.. >>>>> [ RES MEM : 10.043301 GB ] [ VIRT MEM : 17.156898 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11897.678099 s ] [ CPU TIME: 830730.772849 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 10485760 +* Number of threads for diagonalization 72 +* Memory(Gb) 17.58485023677349 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -295.3954686477 0.008974 0.311E-03 + 2 -295.3971119328 0.009581 0.975E-05 + 3 -295.3971368571 0.009600 0.288E-05 + 4 -295.3971399266 0.009610 0.793E-07 + 5 -295.3971402155 0.009607 0.248E-07 + 6 -295.3971402615 0.009603 0.510E-08 + 7 -295.3971402791 0.009599 0.119E-08 + 8 -295.3971402832 0.009598 0.236E-09 + 9 -295.3971402839 0.009596 0.525E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 19.267918 GB ] [ VIRT MEM : 28.733444 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17105.344338 s ] [ CPU TIME: 1191693.568987 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 9.580517 GB ] [ VIRT MEM : 16.700226 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17106.852628 s ] [ CPU TIME: 1191698.195191 s ] <<<<< .. + +* Energy of state 1 -295.3971402838936 +* S^2 of state 1 0.9596132657839174E-02 +* Saved determinants 10485760 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 8.419765 GB ] [ VIRT MEM : 13.245724 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17239.702509 s ] [ CPU TIME: 1193483.353800 s ] <<<<< .. + +* Number of generators 10478057 + +.. >>>>> [ RES MEM : 8.419765 GB ] [ VIRT MEM : 13.245724 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17239.725585 s ] [ CPU TIME: 1193485.010870 s ] <<<<< .. + +* Number of selectors 10478057 +* Number of comb teeth 100 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -295.3971402838936 + +.. >>>>> [ RES MEM : 10.256634 GB ] [ VIRT MEM : 15.085903 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17248.583126 s ] [ CPU TIME: 1193920.387826 s ] <<<<< .. + +* Number of generators 10478057 + +.. >>>>> [ RES MEM : 10.256634 GB ] [ VIRT MEM : 15.085903 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17248.605184 s ] [ CPU TIME: 1193920.409770 s ] <<<<< .. + +* Number of selectors 10478057 +* Number of comb teeth 100 +* pt2_n_tasks_max 870 +* Number of tasks 11451190 +* Number of fragmented tasks 15622 +* Number of threads for PT2 72 +* Memory (Gb) 26.31548354920000 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -295.5379444985 0.293E-02 0.8759290560 0.0239153945 1254.3230 + 4 -295.5368904511 0.228E-02 0.8640589982 0.0238867488 1543.3963 + 5 -295.5374670838 0.189E-02 0.8695478573 0.0239142260 1703.9920 + 6 -295.5382508674 0.173E-02 0.8728600049 0.0240745548 1920.0310 + 7 -295.5384842619 0.145E-02 0.8722883698 0.0241832166 2184.0359 + 8 -295.5377414397 0.147E-02 0.8670087339 0.0240851308 2354.4100 + 9 -295.5377885572 0.127E-02 0.8681739548 0.0240662597 2543.1252 + 10 -295.5384037920 0.126E-02 0.8719964481 0.0241696330 2671.6740 + 11 -295.5384290987 0.114E-02 0.8717674470 0.0241841321 2715.5382 + 12 -295.5382623802 0.103E-02 0.8701609076 0.0241786641 2877.5328 + 13 -295.5379499865 0.996E-03 0.8686587159 0.0241223755 2984.5697 + 14 -295.5378217259 0.929E-03 0.8678999635 0.0241041779 3138.7077 + 15 -295.5382815862 0.983E-03 0.8700271470 0.0242033368 3252.9299 + 16 -295.5381288025 0.849E-03 0.8697739447 0.0241582825 3297.7350 + 17 -295.5381297547 0.797E-03 0.8695336298 0.0241643602 3343.0812 + 18 -295.5382637400 0.763E-03 0.8711352767 0.0241669574 3533.4766 + 19 -295.5378104676 0.798E-03 0.8678884828 0.0241038607 3664.1470 + 20 -295.5379596271 0.772E-03 0.8685919495 0.0241327719 3897.0709 + 22 -295.5380240715 0.739E-03 0.8696227791 0.0241303282 3977.9080 + 23 -295.5377247833 0.768E-03 0.8672115410 0.0240974826 3994.0560 + 24 -295.5378997702 0.756E-03 0.8678723691 0.0241384169 4225.9809 + 25 -295.5377276628 0.745E-03 0.8668897810 0.0241045082 4236.9254 + 26 -295.5378318391 0.723E-03 0.8673473023 0.0241245996 4245.6263 + 27 -295.5378266895 0.696E-03 0.8671383944 0.0241318452 4455.8329 + 28 -295.5379008388 0.677E-03 0.8677433539 0.0241412102 4588.8913 + 29 -295.5381378937 0.696E-03 0.8692461216 0.0241804320 4744.5232 + 30 -295.5381739499 0.673E-03 0.8690834351 0.0241949089 4896.5281 + 32 -295.5379077003 0.652E-03 0.8672581303 0.0241544839 5072.4807 + 33 -295.5380259595 0.643E-03 0.8678840943 0.0241761061 5180.3306 + 34 -295.5380857743 0.639E-03 0.8682702929 0.0241882858 5335.3346 + 35 -295.5380834243 0.621E-03 0.8680335242 0.0241959688 5380.4973 + 36 -295.5380311654 0.605E-03 0.8678369459 0.0241840180 5474.3490 + 38 -295.5379614670 0.581E-03 0.8671384191 0.0241767264 5585.8539 + 40 -295.5382117670 0.579E-03 0.8686985192 0.0242174537 5646.1441 + 41 -295.5382915847 0.557E-03 0.8690526576 0.0242316354 5729.2896 + 42 -295.5382505377 0.545E-03 0.8689796487 0.0242189876 5839.1595 + 43 -295.5381793792 0.537E-03 0.8684851130 0.0242080277 5990.8079 + 45 -295.5384993078 0.569E-03 0.8703477005 0.0242652784 6083.9790 + 46 -295.5383631896 0.551E-03 0.8694848382 0.0242443770 6156.0925 + 47 -295.5383138487 0.541E-03 0.8690804493 0.0242395293 6233.3477 + 48 -295.5382194779 0.538E-03 0.8681488720 0.0242322871 6243.5799 + 49 -295.5381292785 0.543E-03 0.8677374288 0.0242107987 6306.4180 + 50 -295.5380754195 0.534E-03 0.8675389866 0.0241996603 6398.0180 + 51 -295.5380771320 0.524E-03 0.8676106205 0.0241975966 6457.2169 + 52 -295.5380292055 0.516E-03 0.8672761196 0.0241906577 6491.9059 + 53 -295.5380622791 0.507E-03 0.8677440552 0.0241896240 6522.7361 + 54 -295.5379752949 0.493E-03 0.8672001111 0.0241732174 6594.7902 + 55 -295.5378758067 0.494E-03 0.8666130552 0.0241552975 6599.2016 + 56 -295.5379270275 0.488E-03 0.8670008283 0.0241621798 6671.7929 + 58 -295.5379824442 0.484E-03 0.8672516880 0.0241729984 6754.1878 + 60 -295.5379249157 0.479E-03 0.8669576145 0.0241613585 6813.1374 + 62 -295.5378459884 0.467E-03 0.8666205704 0.0241436271 6871.3989 + 63 -295.5379227395 0.465E-03 0.8670585511 0.0241570255 6995.6010 + 65 -295.5378760987 0.453E-03 0.8667289912 0.0241507826 6998.0050 + 67 -295.5378963491 0.459E-03 0.8667408795 0.0241569898 7059.0795 + 70 -295.5379260943 0.442E-03 0.8674188980 0.0241488208 7072.2831 + 71 -295.5379218476 0.436E-03 0.8674373289 0.0241463835 7204.0798 + 72 -295.5379588129 0.432E-03 0.8676285121 0.0241524391 7255.3973 + 74 -295.5380050585 0.420E-03 0.8679509753 0.0241590049 7328.0969 + 75 -295.5379335034 0.421E-03 0.8674538648 0.0241480218 7397.4789 + 77 -295.5379892507 0.413E-03 0.8675917065 0.0241619940 7453.8656 + 78 -295.5380408999 0.411E-03 0.8678295486 0.0241723656 7493.4325 + 79 -295.5380265243 0.406E-03 0.8677877568 0.0241683124 7507.9173 + 80 -295.5381258464 0.413E-03 0.8683311589 0.0241859463 7564.0239 + 81 -295.5381970262 0.407E-03 0.8686856699 0.0242005493 7612.1509 + 82 -295.5382452305 0.405E-03 0.8690427680 0.0242081155 7619.9385 + 83 -295.5382323606 0.400E-03 0.8688974847 0.0242066288 7669.5496 + 84 -295.5381871840 0.398E-03 0.8686804161 0.0241970169 7747.8596 + 85 -295.5381239256 0.398E-03 0.8682523529 0.0241865765 7824.9059 + 89 -295.5382093541 0.389E-03 0.8688081440 0.0242014142 7859.1370 + 90 -295.5382365115 0.385E-03 0.8689829924 0.0242052143 7903.9059 + 91 -295.5382918271 0.385E-03 0.8693296390 0.0242145223 7957.5180 + 92 -295.5382841532 0.381E-03 0.8692190587 0.0242145130 7966.7035 + 93 -295.5384021564 0.395E-03 0.8700013749 0.0242326502 8084.7212 + 96 -295.5383588221 0.386E-03 0.8696883213 0.0242255896 8131.8089 + 97 -295.5384565863 0.384E-03 0.8706291383 0.0242328756 8224.0047 + 101 -295.5384692014 0.374E-03 0.8709120200 0.0242291996 8231.9424 + 103 -295.5384718780 0.370E-03 0.8708242105 0.0242319779 8366.3919 + 105 -295.5384546063 0.364E-03 0.8708751206 0.0242251960 8396.4687 + 107 -295.5383936675 0.360E-03 0.8704972217 0.0242144663 8412.8799 + 108 -295.5383714778 0.359E-03 0.8702949584 0.0242126098 8435.2841 + 109 -295.5383719312 0.356E-03 0.8702538114 0.0242139383 8502.9221 + 110 -295.5383481800 0.354E-03 0.8701642166 0.0242088353 8503.9761 + 111 -295.5383026832 0.353E-03 0.8699292145 0.0242006079 8523.7019 + 112 -295.5383099845 0.350E-03 0.8700199698 0.0242005060 8625.6379 + 113 -295.5382820672 0.348E-03 0.8698135762 0.0241962996 8671.9040 + 114 -295.5383186290 0.347E-03 0.8701063910 0.0242011663 8714.4767 + 118 -295.5383192444 0.339E-03 0.8701492514 0.0242001844 8792.9757 + 119 -295.5383156943 0.336E-03 0.8701268968 0.0241991230 8822.8366 + 123 -295.5382817827 0.331E-03 0.8701471643 0.0241879997 8843.3217 + 124 -295.5383117856 0.330E-03 0.8703096219 0.0241937975 8877.6767 + 125 -295.5383306862 0.328E-03 0.8703858046 0.0241976140 8933.1109 + 126 -295.5383170274 0.326E-03 0.8703577170 0.0241943279 9003.8572 + 127 -295.5383266790 0.322E-03 0.8704893931 0.0241934766 9011.7692 + 128 -295.5383080606 0.320E-03 0.8703935942 0.0241895909 9031.3135 + 131 -295.5383301040 0.313E-03 0.8705779664 0.0241910741 9064.3151 + 132 -295.5383332474 0.311E-03 0.8705751933 0.0241917069 9114.3602 + 134 -295.5383196501 0.306E-03 0.8703943479 0.0241918725 9132.6592 + 135 -295.5383307432 0.298E-03 0.8705173456 0.0241925124 9170.4555 + 137 -295.5383980496 0.298E-03 0.8709294438 0.0242044416 9210.6607 + 138 -295.5384261833 0.297E-03 0.8710237893 0.0242107286 9237.7073 + 139 -295.5384309707 0.295E-03 0.8710575326 0.0242113430 9273.5485 + 142 -295.5384373622 0.290E-03 0.8711811444 0.0242097733 9326.5599 + 143 -295.5384374830 0.288E-03 0.8712520831 0.0242082310 9367.8841 + 145 -295.5385161834 0.282E-03 0.8718023378 0.0242200438 9404.8914 + 146 -295.5385403132 0.281E-03 0.8719019801 0.0242253846 9438.7693 + 147 -295.5385229096 0.279E-03 0.8718217747 0.0242215850 9442.8484 + 148 -295.5384875135 0.280E-03 0.8716571231 0.0242143969 9445.5130 + 149 -295.5384708983 0.278E-03 0.8716206136 0.0242100583 9498.2532 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 12.565800 GB ] [ VIRT MEM : 17.457626 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26788.663438 s ] [ CPU TIME: 1866905.604587 s ] <<<<< .. + +* Number of generators 10478057 + +.. >>>>> [ RES MEM : 12.565800 GB ] [ VIRT MEM : 17.457626 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26788.685517 s ] [ CPU TIME: 1866905.626548 s ] <<<<< .. + +* Number of selectors 10478057 +* Number of comb teeth 100 +* pt2_n_tasks_max 870 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8499119375890699 + +Summary at N_det = 10485760 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -295.39714028 +# PT2 -0.14132946 0.00027657 +# rPT2 -0.13798888 0.00027004 +# +# E+PT2 -295.53846974 0.00027657 +# E+rPT2 -295.53512916 0.00027004 +# ============ ============================= + + N_det = 10485760 + N_states = 1 + + * State 1 + < S^2 > = 9.596132657839174E-003 + E = -295.397140283894 + Variance = 0.871645663295221 + PT norm = 0.155592604380683 + PT2 = -0.141329457022234 + rPT2 = -0.137988876239758 + E+PT2 = -295.538469740916 +/- 2.765733795469421E-004 + E+rPT2 = -295.535129160133 +/- 2.700360607450051E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.857674810953 + Ven = -1115.68612795248 + Vee = 312.404821559195 + Vecp = 0.000000000000000E+000 + T = 295.026491298439 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1393 -295.57603877 + -0.1413 -295.52910627 + -0.1419 -295.55419798 + -0.1455 -295.55154122 + -0.1498 -295.56834969 + -0.1590 -295.57341950 + -0.1760 -295.57303278 + =========== =================== + +* Number of unique beta determinants 2097874 +* Number of unique alpha determinants 2169391 + +.. >>>>> [ RES MEM : 14.012600 GB ] [ VIRT MEM : 22.709389 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29063.434115 s ] [ CPU TIME: 2023228.086266 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 20971487 +* Number of threads for diagonalization 72 +* Memory(Gb) 34.22129853069782 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -295.3971402844 0.009596 0.449E-03 + 2 -295.3994932475 0.010420 0.176E-04 + 3 -295.3995340615 0.010456 0.494E-05 + 4 -295.3995397210 0.010478 0.136E-06 + 5 -295.3995402164 0.010477 0.417E-07 + 6 -295.3995402940 0.010474 0.838E-08 + 7 -295.3995403233 0.010471 0.224E-08 + 8 -295.3995403311 0.010469 0.533E-09 + 9 -295.3995403326 0.010468 0.894E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 33.383038 GB ] [ VIRT MEM : 46.771904 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49458.025526 s ] [ CPU TIME: 3428504.279197 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 13.852028 GB ] [ VIRT MEM : 22.553135 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49459.909647 s ] [ CPU TIME: 3428512.041833 s ] <<<<< .. + +* Energy of state 1 -295.3995403325968 +* S^2 of state 1 0.1046767104988333E-01 +* Saved determinants 20971487 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.285873 GB ] [ VIRT MEM : 18.032234 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49726.954134 s ] [ CPU TIME: 3431871.048670 s ] <<<<< .. + +* Number of generators 20949978 + +.. >>>>> [ RES MEM : 13.285873 GB ] [ VIRT MEM : 18.032234 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49726.999703 s ] [ CPU TIME: 3431874.321913 s ] <<<<< .. + +* Number of selectors 20949978 +* Number of comb teeth 100 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -295.3995403325968 + +.. >>>>> [ RES MEM : 16.880814 GB ] [ VIRT MEM : 21.628269 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49743.763540 s ] [ CPU TIME: 3432614.263791 s ] <<<<< .. + +* Number of generators 20949978 + +.. >>>>> [ RES MEM : 16.880814 GB ] [ VIRT MEM : 21.628269 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49743.807153 s ] [ CPU TIME: 3432614.307241 s ] <<<<< .. + +* Number of selectors 20949978 +* Number of comb teeth 100 +* pt2_n_tasks_max 870 +* Number of tasks 21924734 +* Number of fragmented tasks 15710 +* Number of threads for PT2 72 +* Memory (Gb) 27.38034066580236 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -295.5382006663 0.207E-02 0.8478984414 0.0239867240 2173.3585 + 4 -295.5402400103 0.263E-02 0.8599893910 0.0243221556 2605.4792 + 5 -295.5403162842 0.197E-02 0.8660129620 0.0241823870 3008.6929 + 6 -295.5397277364 0.174E-02 0.8638543131 0.0240368755 3405.8348 + 7 -295.5391600467 0.159E-02 0.8598202799 0.0239404657 3744.4756 + 8 -295.5394536220 0.140E-02 0.8621720673 0.0239777407 4106.9551 + 9 -295.5398831579 0.131E-02 0.8646527276 0.0240542512 4557.3512 + 10 -295.5394109646 0.120E-02 0.8628485696 0.0239415401 4726.9341 + 11 -295.5393443248 0.108E-02 0.8623826560 0.0239298462 4800.4043 + 12 -295.5398305136 0.115E-02 0.8643943262 0.0240368124 5061.8002 + 13 -295.5399410747 0.106E-02 0.8651350321 0.0240542938 5271.7021 + 14 -295.5391386249 0.127E-02 0.8590927716 0.0239533738 5519.4476 + 15 -295.5390012150 0.119E-02 0.8587030710 0.0239189935 5703.1249 + 16 -295.5385133891 0.122E-02 0.8562698853 0.0238218133 5796.2315 + 17 -295.5391765914 0.133E-02 0.8590812933 0.0239668593 5879.0012 + 18 -295.5394579787 0.128E-02 0.8613681209 0.0239993589 6217.1124 + 19 -295.5397597848 0.127E-02 0.8640421862 0.0240308817 6458.2778 + 20 -295.5398128520 0.121E-02 0.8641421922 0.0240489390 6844.6002 + 21 -295.5399137076 0.115E-02 0.8648879415 0.0240581730 6876.0265 + 22 -295.5398689276 0.110E-02 0.8643187200 0.0240615241 6981.3332 + 23 -295.5397758202 0.107E-02 0.8642246757 0.0240342997 7138.4649 + 24 -295.5397233112 0.103E-02 0.8644295605 0.0240133876 7348.7854 + 25 -295.5397659447 0.984E-03 0.8653935843 0.0240037436 7453.1219 + 27 -295.5395600089 0.930E-03 0.8629544478 0.0240046499 7754.7427 + 28 -295.5395677481 0.895E-03 0.8627247651 0.0240122861 8022.3042 + 29 -295.5394346523 0.874E-03 0.8617681064 0.0239937161 8404.5488 + 30 -295.5395319793 0.850E-03 0.8624858156 0.0240066632 8553.5102 + 31 -295.5394957579 0.810E-03 0.8626597454 0.0239919950 8620.1664 + 32 -295.5395328034 0.785E-03 0.8631563276 0.0239915947 8914.0755 + 33 -295.5396252525 0.767E-03 0.8634860332 0.0240134381 9174.6701 + 34 -295.5397516203 0.749E-03 0.8643865909 0.0240324676 9309.3546 + 35 -295.5397432955 0.727E-03 0.8640287463 0.0240380614 9355.2841 + 36 -295.5398237377 0.723E-03 0.8646750223 0.0240468131 9521.7093 + 37 -295.5396991154 0.714E-03 0.8636263264 0.0240315897 9659.6685 + 39 -295.5393987097 0.709E-03 0.8615387985 0.0239879909 9711.6214 + 40 -295.5394121264 0.685E-03 0.8618523772 0.0239807531 9791.6196 + 41 -295.5394450533 0.669E-03 0.8622420805 0.0239806000 9997.3440 + 42 -295.5393381572 0.662E-03 0.8616936347 0.0239594028 10269.2041 + 43 -295.5393608820 0.646E-03 0.8617158927 0.0239659371 10471.2226 + 44 -295.5393835475 0.632E-03 0.8620668892 0.0239646042 10612.0302 + 45 -295.5392531892 0.623E-03 0.8619388969 0.0239248126 10636.2932 + 46 -295.5392590547 0.609E-03 0.8620660097 0.0239238900 10791.4457 + 47 -295.5393575033 0.604E-03 0.8627633320 0.0239385927 10944.8847 + 48 -295.5394118266 0.598E-03 0.8629313246 0.0239524036 10955.1591 + 49 -295.5394258731 0.586E-03 0.8632777030 0.0239482071 11098.9403 + 50 -295.5394309525 0.574E-03 0.8632235027 0.0239519864 11312.6901 + 51 -295.5394661748 0.564E-03 0.8633392550 0.0239607030 11423.5392 + 52 -295.5394416130 0.553E-03 0.8631593579 0.0239574090 11576.1449 + 55 -295.5394422001 0.538E-03 0.8633867803 0.0239525122 11670.8483 + 56 -295.5394505864 0.528E-03 0.8635830841 0.0239508916 11861.7277 + 59 -295.5392528797 0.514E-03 0.8625909890 0.0239123251 11938.7171 + 60 -295.5391470215 0.516E-03 0.8617471691 0.0238994820 11982.6424 + 61 -295.5391520808 0.507E-03 0.8616936818 0.0239031972 12029.3880 + 62 -295.5391244040 0.500E-03 0.8615006002 0.0238992755 12166.5340 + 63 -295.5391813862 0.495E-03 0.8618550890 0.0239092667 12318.3446 + 64 -295.5392030245 0.488E-03 0.8619123644 0.0239151506 12355.6080 + 65 -295.5392072433 0.480E-03 0.8620121342 0.0239154237 12401.8745 + 67 -295.5391287613 0.473E-03 0.8617393352 0.0238962197 12470.9021 + 68 -295.5391334363 0.466E-03 0.8618617617 0.0238952533 12545.1051 + 70 -295.5390686975 0.455E-03 0.8613135307 0.0238872902 12690.7454 + 71 -295.5391138387 0.451E-03 0.8615635252 0.0238959576 12697.8921 + 72 -295.5391406635 0.446E-03 0.8618811642 0.0238961164 12728.6475 + 73 -295.5391143026 0.440E-03 0.8616038953 0.0238951337 12873.4426 + 74 -295.5390132055 0.446E-03 0.8609967350 0.0238771548 13025.3775 + 75 -295.5389973043 0.436E-03 0.8608018701 0.0238772308 13062.8432 + 76 -295.5389036412 0.440E-03 0.8601556789 0.0238639694 13064.6612 + 77 -295.5389170536 0.434E-03 0.8602177732 0.0238664502 13094.9917 + 78 -295.5389432174 0.430E-03 0.8603883257 0.0238701366 13217.4292 + 79 -295.5388945761 0.427E-03 0.8599971719 0.0238645751 13242.6433 + 80 -295.5388629933 0.423E-03 0.8599723351 0.0238548062 13429.5165 + 82 -295.5388493407 0.406E-03 0.8597782226 0.0238553938 13433.8851 + 83 -295.5388295820 0.402E-03 0.8595707758 0.0238535894 13491.6542 + 84 -295.5388308529 0.397E-03 0.8596471965 0.0238522923 13558.6331 + 85 -295.5388360292 0.392E-03 0.8597925670 0.0238494737 13710.0556 + 87 -295.5388455592 0.383E-03 0.8599309646 0.0238495052 13876.1186 + 89 -295.5387951137 0.376E-03 0.8595005412 0.0238433443 13900.5916 + 90 -295.5387829768 0.372E-03 0.8595045378 0.0238390868 13946.2097 + 91 -295.5387944124 0.368E-03 0.8595161719 0.0238420869 14028.6432 + 92 -295.5387946115 0.364E-03 0.8596115104 0.0238397120 14076.6437 + 93 -295.5387691317 0.361E-03 0.8593172688 0.0238380903 14294.9081 + 96 -295.5387296167 0.353E-03 0.8591803317 0.0238294687 14344.1832 + 97 -295.5387910828 0.355E-03 0.8595233195 0.0238408370 14355.1245 + 98 -295.5388291834 0.345E-03 0.8599860519 0.0238401271 14462.1226 + 100 -295.5387368917 0.348E-03 0.8595169117 0.0238221845 14532.2139 + 101 -295.5387338203 0.345E-03 0.8594320189 0.0238235082 14556.3118 + 103 -295.5387036675 0.339E-03 0.8593027307 0.0238169330 14728.1119 + 104 -295.5388040903 0.351E-03 0.8598784178 0.0238357013 14734.8466 + 105 -295.5388142451 0.347E-03 0.8599196137 0.0238377524 14826.3363 + 107 -295.5387780023 0.344E-03 0.8598894022 0.0238274560 14970.0678 + 109 -295.5386421542 0.344E-03 0.8591096750 0.0238036267 15036.4184 + 110 -295.5386730271 0.342E-03 0.8592679050 0.0238095745 15132.5352 + 112 -295.5386835996 0.340E-03 0.8593421521 0.0238106028 15244.7599 + 113 -295.5386425723 0.340E-03 0.8591216610 0.0238034066 15251.3721 + 114 -295.5386640012 0.338E-03 0.8592623211 0.0238067194 15305.0235 + 115 -295.5387066179 0.337E-03 0.8595851381 0.0238123310 15378.3240 + 117 -295.5386981320 0.332E-03 0.8597182607 0.0238067284 15407.2121 + 118 -295.5387137132 0.329E-03 0.8598094985 0.0238093978 15458.9184 + 120 -295.5386688214 0.326E-03 0.8596641566 0.0237982136 15611.6829 + 123 -295.5386175314 0.321E-03 0.8592903398 0.0237911237 15670.8632 + 124 -295.5385787452 0.321E-03 0.8590272255 0.0237851094 15734.7497 + 125 -295.5386047842 0.319E-03 0.8592527578 0.0237881188 15822.3824 + 126 -295.5386106882 0.317E-03 0.8593080763 0.0237889964 15865.0796 + 128 -295.5385623784 0.314E-03 0.8590915395 0.0237790971 15935.9221 + 129 -295.5385697028 0.311E-03 0.8591597264 0.0237794462 16007.4669 + 131 -295.5385375427 0.308E-03 0.8590663161 0.0237715911 16051.4500 + 133 -295.5384494415 0.307E-03 0.8582603594 0.0237635272 16061.5410 + 134 -295.5384586944 0.305E-03 0.8582586267 0.0237670340 16186.0053 + 137 -295.5385727368 0.306E-03 0.8589975940 0.0237849824 16267.3102 + 138 -295.5385170266 0.309E-03 0.8586434837 0.0237757915 16345.4941 + 141 -295.5384958752 0.301E-03 0.8585002997 0.0237729769 16364.4354 + 142 -295.5384987505 0.299E-03 0.8585345991 0.0237730452 16437.2892 + 143 -295.5384988888 0.297E-03 0.8585764313 0.0237723767 16493.4083 + 144 -295.5385168398 0.295E-03 0.8586792745 0.0237752839 16531.6506 + 145 -295.5384855544 0.295E-03 0.8585591828 0.0237683939 16536.8113 + 146 -295.5384640486 0.293E-03 0.8584376591 0.0237643196 16618.3829 + 147 -295.5384247259 0.294E-03 0.8582053973 0.0237577068 16656.0123 + 148 -295.5384350597 0.289E-03 0.8583813922 0.0237558510 16704.7665 + 149 -295.5384746129 0.289E-03 0.8586678715 0.0237615902 16784.6703 + 151 -295.5384593050 0.286E-03 0.8584863467 0.0237606221 16823.5802 + 152 -295.5384750484 0.285E-03 0.8586006697 0.0237628463 16851.1582 + 153 -295.5385020263 0.284E-03 0.8588515979 0.0237656293 16919.8269 + 154 -295.5385060756 0.282E-03 0.8588469679 0.0237672874 16977.8979 + 155 -295.5385144643 0.281E-03 0.8588780691 0.0237694070 17043.5109 + 156 -295.5385346792 0.279E-03 0.8590262763 0.0237718251 17073.9293 + 157 -295.5385648719 0.273E-03 0.8591622916 0.0237784527 17136.6432 + 158 -295.5385629473 0.271E-03 0.8591350316 0.0237786386 17196.4749 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 20.699390 GB ] [ VIRT MEM : 25.525635 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 67018.164568 s ] [ CPU TIME: 4649068.793505 s ] <<<<< .. + +* Number of generators 20949978 + +.. >>>>> [ RES MEM : 20.699390 GB ] [ VIRT MEM : 25.525635 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 67018.211010 s ] [ CPU TIME: 4649068.839432 s ] <<<<< .. + +* Number of selectors 20949978 +* Number of comb teeth 100 +* pt2_n_tasks_max 870 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8523140290820848 + +Summary at N_det = 20971487 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -295.39954033 +# PT2 -0.13904355 0.00027006 +# rPT2 -0.13581363 0.00026379 +# +# E+PT2 -295.53858388 0.00027006 +# E+rPT2 -295.53535396 0.00026379 +# ============ ============================= + + N_det = 20971487 + N_states = 1 + + * State 1 + < S^2 > = 1.046767104988333E-002 + E = -295.399540332597 + Variance = 0.859270043907837 + PT norm = 0.154214160606552 + PT2 = -0.139043547037666 + rPT2 = -0.135813626379382 + E+PT2 = -295.538583879634 +/- 2.700618774613625E-004 + E+rPT2 = -295.535353958976 +/- 2.637884584094810E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.857674810953 + Ven = -1115.68831711705 + Vee = 312.400083343671 + Vecp = 0.000000000000000E+000 + T = 295.031018629831 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1380 -295.54938947 + -0.1393 -295.55816634 + -0.1413 -295.54094116 + -0.1419 -295.55331733 + -0.1455 -295.55186200 + -0.1498 -295.56506618 + -0.1590 -295.57121275 + =========== =================== + +* Number of unique beta determinants 3459733 +* Number of unique alpha determinants 3541453 + +.. >>>>> [ RES MEM : 24.517689 GB ] [ VIRT MEM : 35.622879 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 76365.254782 s ] [ CPU TIME: 5280086.555437 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 41935197 +* Number of threads for diagonalization 72 +* Memory(Gb) 66.07672498375177 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -295.3995391458 0.010468 0.836E-03 + 2 -295.4039087650 0.011847 0.499E-04 + 3 -295.4039975447 0.011903 0.110E-04 + 4 -295.4040126065 0.011941 0.345E-06 + 5 -295.4040138960 0.011923 0.112E-06 + 6 -295.4040141270 0.011913 0.223E-07 + 7 -295.4040142046 0.011901 0.451E-08 diff --git a/thiophene/cc-pvdz/slurm-496706.out b/thiophene/cc-pvdz/slurm-496706.out index 8e9f7a2..a245b4a 100644 --- a/thiophene/cc-pvdz/slurm-496706.out +++ b/thiophene/cc-pvdz/slurm-496706.out @@ -6754,3 +6754,10767 @@ 5.64 % in 8223 seconds 5.64 % in 8233 seconds 5.65 % in 8243 seconds + 5.65 % in 8253 seconds + 5.66 % in 8264 seconds + 5.67 % in 8274 seconds + 5.68 % in 8284 seconds + 5.68 % in 8295 seconds + 5.69 % in 8305 seconds + 5.70 % in 8315 seconds + 5.70 % in 8325 seconds + 5.71 % in 8337 seconds + 5.71 % in 8347 seconds + 5.72 % in 8357 seconds + 5.72 % in 8367 seconds + 5.72 % in 8377 seconds + 5.73 % in 8388 seconds + 5.74 % in 8398 seconds + 5.74 % in 8408 seconds + 5.75 % in 8418 seconds + 5.76 % in 8428 seconds + 5.77 % in 8438 seconds + 5.78 % in 8448 seconds + 5.79 % in 8459 seconds + 5.79 % in 8469 seconds + 5.79 % in 8479 seconds + 5.80 % in 8489 seconds + 5.80 % in 8499 seconds + 5.81 % in 8509 seconds + 5.81 % in 8519 seconds + 5.81 % in 8529 seconds + 5.82 % in 8539 seconds + 5.82 % in 8550 seconds + 5.83 % in 8560 seconds + 5.83 % in 8570 seconds + 5.84 % in 8582 seconds + 5.85 % in 8592 seconds + 5.85 % in 8603 seconds + 5.85 % in 8613 seconds + 5.86 % in 8623 seconds + 5.86 % in 8633 seconds + 5.87 % in 8643 seconds + 5.87 % in 8653 seconds + 5.88 % in 8663 seconds + 5.88 % in 8674 seconds + 5.89 % in 8684 seconds + 5.89 % in 8694 seconds + 5.90 % in 8705 seconds + 5.90 % in 8715 seconds + 5.91 % in 8725 seconds + 5.92 % in 8735 seconds + 5.93 % in 8745 seconds + 5.93 % in 8755 seconds + 5.94 % in 8765 seconds + 5.94 % in 8775 seconds + 5.95 % in 8785 seconds + 5.95 % in 8797 seconds + 5.96 % in 8807 seconds + 5.96 % in 8817 seconds + 5.96 % in 8828 seconds + 5.97 % in 8839 seconds + 5.97 % in 8850 seconds + 5.98 % in 8860 seconds + 5.98 % in 8870 seconds + 5.99 % in 8880 seconds + 6.00 % in 8891 seconds + 6.00 % in 8901 seconds + 6.00 % in 8911 seconds + 6.01 % in 8921 seconds + 6.01 % in 8931 seconds + 6.01 % in 8942 seconds + 6.02 % in 8952 seconds + 6.02 % in 8962 seconds + 6.02 % in 8972 seconds + 6.02 % in 8982 seconds + 6.03 % in 8992 seconds + 6.04 % in 9002 seconds + 6.05 % in 9012 seconds + 6.05 % in 9023 seconds + 6.05 % in 9033 seconds + 6.06 % in 9044 seconds + 6.06 % in 9054 seconds + 6.07 % in 9066 seconds + 6.07 % in 9076 seconds + 6.08 % in 9087 seconds + 6.08 % in 9097 seconds + 6.09 % in 9107 seconds + 6.09 % in 9119 seconds + 6.10 % in 9129 seconds + 6.10 % in 9139 seconds + 6.10 % in 9149 seconds + 6.11 % in 9159 seconds + 6.11 % in 9169 seconds + 6.12 % in 9179 seconds + 6.13 % in 9189 seconds + 6.13 % in 9199 seconds + 6.14 % in 9209 seconds + 6.15 % in 9219 seconds + 6.16 % in 9229 seconds + 6.16 % in 9239 seconds + 6.17 % in 9251 seconds + 6.17 % in 9265 seconds + 6.17 % in 9275 seconds + 6.18 % in 9285 seconds + 6.18 % in 9295 seconds + 6.18 % in 9307 seconds + 6.19 % in 9317 seconds + 6.19 % in 9327 seconds + 6.20 % in 9337 seconds + 6.20 % in 9347 seconds + 6.21 % in 9357 seconds + 6.21 % in 9367 seconds + 6.22 % in 9377 seconds + 6.23 % in 9389 seconds + 6.23 % in 9401 seconds + 6.24 % in 9411 seconds + 6.24 % in 9421 seconds + 6.24 % in 9432 seconds + 6.25 % in 9443 seconds + 6.25 % in 9453 seconds + 6.26 % in 9463 seconds + 6.26 % in 9473 seconds + 6.27 % in 9484 seconds + 6.27 % in 9496 seconds + 6.27 % in 9507 seconds + 6.28 % in 9517 seconds + 6.29 % in 9529 seconds + 6.29 % in 9540 seconds + 6.30 % in 9550 seconds + 6.30 % in 9560 seconds + 6.31 % in 9570 seconds + 6.32 % in 9580 seconds + 6.32 % in 9590 seconds + 6.33 % in 9600 seconds + 6.33 % in 9610 seconds + 6.34 % in 9620 seconds + 6.35 % in 9631 seconds + 6.35 % in 9642 seconds + 6.35 % in 9652 seconds + 6.36 % in 9662 seconds + 6.37 % in 9672 seconds + 6.37 % in 9684 seconds + 6.38 % in 9694 seconds + 6.38 % in 9705 seconds + 6.38 % in 9715 seconds + 6.39 % in 9725 seconds + 6.39 % in 9735 seconds + 6.40 % in 9745 seconds + 6.40 % in 9755 seconds + 6.40 % in 9765 seconds + 6.41 % in 9775 seconds + 6.41 % in 9785 seconds + 6.41 % in 9795 seconds + 6.42 % in 9805 seconds + 6.43 % in 9816 seconds + 6.43 % in 9827 seconds + 6.44 % in 9837 seconds + 6.45 % in 9848 seconds + 6.45 % in 9858 seconds + 6.46 % in 9868 seconds + 6.46 % in 9878 seconds + 6.47 % in 9888 seconds + 6.47 % in 9898 seconds + 6.47 % in 9908 seconds + 6.48 % in 9918 seconds + 6.48 % in 9928 seconds + 6.49 % in 9938 seconds + 6.49 % in 9948 seconds + 6.49 % in 9959 seconds + 6.50 % in 9969 seconds + 6.50 % in 9980 seconds + 6.51 % in 9990 seconds + 6.51 % in 10000 seconds + 6.52 % in 10010 seconds + 6.52 % in 10020 seconds + 6.53 % in 10030 seconds + 6.53 % in 10041 seconds + 6.53 % in 10051 seconds + 6.54 % in 10061 seconds + 6.54 % in 10071 seconds + 6.55 % in 10081 seconds + 6.55 % in 10091 seconds + 6.56 % in 10101 seconds + 6.56 % in 10111 seconds + 6.57 % in 10121 seconds + 6.57 % in 10131 seconds + 6.58 % in 10141 seconds + 6.58 % in 10151 seconds + 6.59 % in 10162 seconds + 6.59 % in 10172 seconds + 6.60 % in 10182 seconds + 6.61 % in 10192 seconds + 6.61 % in 10203 seconds + 6.61 % in 10214 seconds + 6.62 % in 10224 seconds + 6.62 % in 10234 seconds + 6.62 % in 10244 seconds + 6.63 % in 10254 seconds + 6.64 % in 10264 seconds + 6.64 % in 10274 seconds + 6.65 % in 10285 seconds + 6.65 % in 10296 seconds + 6.66 % in 10306 seconds + 6.66 % in 10320 seconds + 6.66 % in 10330 seconds + 6.66 % in 10341 seconds + 6.67 % in 10351 seconds + 6.67 % in 10361 seconds + 6.67 % in 10371 seconds + 6.68 % in 10381 seconds + 6.68 % in 10391 seconds + 6.69 % in 10401 seconds + 6.69 % in 10411 seconds + 6.69 % in 10421 seconds + 6.69 % in 10431 seconds + 6.70 % in 10442 seconds + 6.70 % in 10453 seconds + 6.71 % in 10463 seconds + 6.71 % in 10473 seconds + 6.71 % in 10483 seconds + 6.71 % in 10493 seconds + 6.72 % in 10503 seconds + 6.72 % in 10513 seconds + 6.72 % in 10523 seconds + 6.72 % in 10534 seconds + 6.73 % in 10544 seconds + 6.73 % in 10554 seconds + 6.73 % in 10564 seconds + 6.74 % in 10574 seconds + 6.74 % in 10586 seconds + 6.74 % in 10596 seconds + 6.75 % in 10606 seconds + 6.75 % in 10616 seconds + 6.75 % in 10626 seconds + 6.75 % in 10637 seconds + 6.76 % in 10648 seconds + 6.76 % in 10658 seconds + 6.76 % in 10668 seconds + 6.77 % in 10679 seconds + 6.77 % in 10689 seconds + 6.77 % in 10699 seconds + 6.78 % in 10709 seconds + 6.78 % in 10720 seconds + 6.78 % in 10731 seconds + 6.78 % in 10741 seconds + 6.79 % in 10751 seconds + 6.79 % in 10761 seconds + 6.79 % in 10771 seconds + 6.80 % in 10781 seconds + 6.80 % in 10791 seconds + 6.80 % in 10801 seconds + 6.80 % in 10811 seconds + 6.81 % in 10821 seconds + 6.81 % in 10831 seconds + 6.81 % in 10841 seconds + 6.81 % in 10851 seconds + 6.82 % in 10861 seconds + 6.82 % in 10871 seconds + 6.82 % in 10881 seconds + 6.83 % in 10891 seconds + 6.83 % in 10901 seconds + 6.83 % in 10911 seconds + 6.83 % in 10921 seconds + 6.84 % in 10931 seconds + 6.84 % in 10942 seconds + 6.84 % in 10952 seconds + 6.85 % in 10962 seconds + 6.85 % in 10972 seconds + 6.85 % in 10982 seconds + 6.85 % in 10993 seconds + 6.86 % in 11003 seconds + 6.86 % in 11013 seconds + 6.86 % in 11023 seconds + 6.87 % in 11033 seconds + 6.87 % in 11043 seconds + 6.87 % in 11053 seconds + 6.87 % in 11063 seconds + 6.88 % in 11073 seconds + 6.88 % in 11083 seconds + 6.88 % in 11093 seconds + 6.89 % in 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a/thiophene/cc-pvdz/thiophene.nofci.out b/thiophene/cc-pvdz/thiophene.nofci.out index 434dba0..5e1763e 100644 --- a/thiophene/cc-pvdz/thiophene.nofci.out +++ b/thiophene/cc-pvdz/thiophene.nofci.out @@ -4110,3 +4110,521 @@ Iter Energy S^2 Residual 61 -552.0276826486 0.369E-03 0.5275418207 0.0215669324 8029.0939 62 -552.0276477094 0.365E-03 0.5273240821 0.0215616962 8125.0739 65 -552.0277364917 0.367E-03 0.5277721115 0.0215787963 8159.7725 + 67 -552.0277893206 0.357E-03 0.5280966539 0.0215873874 8293.3950 + 68 -552.0277613155 0.353E-03 0.5280894373 0.0215774849 8384.2107 + 69 -552.0277644196 0.348E-03 0.5282293516 0.0215730216 8386.1497 + 71 -552.0277764799 0.339E-03 0.5285357110 0.0215690052 8474.4259 + 72 -552.0277600182 0.334E-03 0.5284832901 0.0215653665 8490.1070 + 73 -552.0277365493 0.331E-03 0.5282440616 0.0215656847 8512.5970 + 74 -552.0277101708 0.327E-03 0.5280891727 0.0215611019 8573.1521 + 75 -552.0276495793 0.328E-03 0.5277370453 0.0215498490 8667.0939 + 76 -552.0276449263 0.324E-03 0.5276895226 0.0215493467 8704.2801 + 77 -552.0276344823 0.320E-03 0.5275907004 0.0215480855 8782.0932 + 78 -552.0276703765 0.310E-03 0.5277658764 0.0215551440 8795.2264 + 79 -552.0276646276 0.306E-03 0.5277273962 0.0215540338 8812.9809 + 80 -552.0276231793 0.305E-03 0.5275227454 0.0215447400 8966.9561 + 82 -552.0275993683 0.299E-03 0.5274496262 0.0215377896 9002.9719 + 84 -552.0275542455 0.296E-03 0.5271189322 0.0215330345 9048.8537 + 85 -552.0275219112 0.294E-03 0.5269334958 0.0215267634 9056.0019 + 86 -552.0275755271 0.295E-03 0.5271571420 0.0215386990 9184.5464 + 87 -552.0275485616 0.293E-03 0.5270239324 0.0215332173 9250.5296 + 91 -552.0275554402 0.286E-03 0.5269966208 0.0215365083 9402.1843 + 92 -552.0276041978 0.287E-03 0.5271864772 0.0215481296 9470.2177 + 93 -552.0276160891 0.293E-03 0.5271808907 0.0215536980 9475.3405 + 94 -552.0275500379 0.297E-03 0.5268318360 0.0215406400 9482.1609 + 95 -552.0275990091 0.298E-03 0.5270788668 0.0215515270 9524.9544 + 96 -552.0276611015 0.302E-03 0.5274118421 0.0215637449 9549.0113 + 97 -552.0276469371 0.299E-03 0.5274219534 0.0215581651 9624.8554 + 98 -552.0276383888 0.296E-03 0.5273279019 0.0215583129 9656.6070 + 100 -552.0276118072 0.291E-03 0.5271543482 0.0215537772 9658.4639 + 101 -552.0276853194 0.294E-03 0.5276217369 0.0215658765 9723.0310 + 103 -552.0276910746 0.292E-03 0.5276171754 0.0215679462 9757.4370 + 104 -552.0276762172 0.289E-03 0.5275171848 0.0215654706 9870.1790 + 107 -552.0276186608 0.284E-03 0.5271863088 0.0215557713 9915.8437 + 109 -552.0276816475 0.285E-03 0.5274105387 0.0215725405 9974.4096 + 110 -552.0276733361 0.282E-03 0.5273277490 0.0215729628 9984.0369 + 111 -552.0276255750 0.274E-03 0.5269682903 0.0215675471 10069.1754 + 113 -552.0276504556 0.279E-03 0.5270311199 0.0215750951 10207.3518 + 114 -552.0276765024 0.278E-03 0.5271022273 0.0215825031 10219.7709 + 117 -552.0276668738 0.271E-03 0.5271599067 0.0215765933 10226.9229 + 118 -552.0276740679 0.269E-03 0.5271900740 0.0215784038 10239.6937 + 119 -552.0276825313 0.267E-03 0.5271738892 0.0215821520 10342.6624 + 120 -552.0276655767 0.265E-03 0.5270919225 0.0215786521 10347.8034 + 122 -552.0276348615 0.263E-03 0.5269602112 0.0215721974 10396.5709 + 123 -552.0276512784 0.257E-03 0.5270071291 0.0215777422 10530.8716 + 126 -552.0276432650 0.251E-03 0.5269421492 0.0215763618 10544.9669 + 127 -552.0276335419 0.249E-03 0.5269352995 0.0215729310 10584.6344 + 128 -552.0276541139 0.248E-03 0.5270438828 0.0215764465 10607.2933 + 131 -552.0276725755 0.243E-03 0.5271809082 0.0215787718 10686.3303 + 132 -552.0276559382 0.241E-03 0.5270733708 0.0215768406 10725.2057 + 134 -552.0276744679 0.238E-03 0.5272136505 0.0215791842 10743.9570 + 135 -552.0276612171 0.236E-03 0.5271926208 0.0215749616 10764.6440 + 136 -552.0276811976 0.235E-03 0.5273229698 0.0215777636 10802.2550 + 137 -552.0276828595 0.234E-03 0.5272980974 0.0215792507 10824.3489 + 138 -552.0276918203 0.232E-03 0.5273337110 0.0215816285 10838.6513 + 139 -552.0276943819 0.231E-03 0.5273397068 0.0215819649 10853.7459 + 140 -552.0277128195 0.230E-03 0.5274482123 0.0215854458 10887.9928 + 142 -552.0276565107 0.229E-03 0.5272582759 0.0215701711 10923.4839 + 143 -552.0276384393 0.228E-03 0.5271393600 0.0215678579 10941.5916 + 144 -552.0276588716 0.227E-03 0.5272091927 0.0215733358 10995.3919 + 146 -552.0276593574 0.224E-03 0.5272227752 0.0215729972 11052.6086 + 147 -552.0276251559 0.225E-03 0.5270040674 0.0215674938 11067.1996 + 148 -552.0276308618 0.221E-03 0.5270878737 0.0215665871 11068.9029 + 149 -552.0276213674 0.220E-03 0.5269954561 0.0215660384 11122.6096 + 150 -552.0276228150 0.218E-03 0.5270147870 0.0215657324 11143.1763 + 151 -552.0275855013 0.220E-03 0.5268339360 0.0215581225 11152.3142 + 152 -552.0275914793 0.219E-03 0.5268342396 0.0215604510 11235.6862 + 153 -552.0275890068 0.217E-03 0.5268502144 0.0215591571 11266.6146 + 154 -552.0276037647 0.216E-03 0.5269530213 0.0215612189 11282.6209 + 155 -552.0275964847 0.214E-03 0.5269202582 0.0215596535 11350.0259 + 156 -552.0276137719 0.213E-03 0.5270253364 0.0215625297 11378.1364 + 157 -552.0276000721 0.212E-03 0.5269641472 0.0215592984 11419.1660 + 158 -552.0276122698 0.211E-03 0.5270432336 0.0215611122 11436.3585 + 159 -552.0276418966 0.212E-03 0.5272436492 0.0215651857 11438.8561 + 160 -552.0276588328 0.211E-03 0.5273511316 0.0215679331 11476.7355 + 163 -552.0276738993 0.208E-03 0.5275265082 0.0215672087 11554.9150 + 164 -552.0276860463 0.207E-03 0.5276026306 0.0215694210 11586.3584 + 168 -552.0277541074 0.201E-03 0.5281084347 0.0215771450 11588.7485 + 169 -552.0277367065 0.201E-03 0.5279979293 0.0215742363 11616.8592 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 12.353943 GB ] [ VIRT MEM : 17.579639 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29587.196010 s ] [ CPU TIME: 2057946.434216 s ] <<<<< .. + +* Number of generators 10479004 + +.. >>>>> [ RES MEM : 12.353943 GB ] [ VIRT MEM : 17.579639 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29587.218046 s ] [ CPU TIME: 2057946.456138 s ] <<<<< .. + +* Number of selectors 10479004 +* Number of comb teeth 100 +* pt2_n_tasks_max 950 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8553288429693744 + +Summary at N_det = 10485760 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -551.92361180 +# PT2 -0.10412491 0.00020076 +# rPT2 -0.10192594 0.00019652 +# +# E+PT2 -552.02773671 0.00020076 +# E+rPT2 -552.02553773 0.00019652 +# ============ ============================= + + N_det = 10485760 + N_states = 1 + + * State 1 + < S^2 > = 8.045274754328070E-003 + E = -551.923611797266 + Variance = 0.527997929336352 + PT norm = 0.146881708566390 + PT2 = -0.104124909281173 + rPT2 = -0.101925935071678 + E+PT2 = -552.027736706547 +/- 2.007578706373757E-004 + E+rPT2 = -552.025537732337 +/- 1.965181418065671E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 202.700650943125 + Ven = -1710.59184502148 + Vee = 404.126181897170 + Vecp = 0.000000000000000E+000 + T = 551.841400383921 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1029 -552.07573515 + -0.1042 -552.04669167 + -0.1054 -552.03830900 + -0.1076 -552.04284710 + -0.1121 -552.04364703 + -0.1204 -552.04872963 + -0.1382 -552.04717514 + =========== =================== + +* Number of unique beta determinants 1651246 +* Number of unique alpha determinants 1710965 + +.. >>>>> [ RES MEM : 13.492935 GB ] [ VIRT MEM : 21.724510 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31694.454274 s ] [ CPU TIME: 2203342.236451 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 20971520 +* Number of threads for diagonalization 72 +* Memory(Gb) 32.86708074063063 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -551.9236117977 0.008045 0.444E-03 + 2 -551.9255641049 0.008879 0.183E-04 + 3 -551.9255954528 0.008912 0.461E-05 + 4 -551.9255999173 0.008927 0.122E-06 + 5 -551.9256002845 0.008923 0.277E-07 + 6 -551.9256003326 0.008920 0.610E-08 + 7 -551.9256003488 0.008917 0.156E-08 + 8 -551.9256003533 0.008916 0.284E-09 + 9 -551.9256003539 0.008916 0.428E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 32.857674 GB ] [ VIRT MEM : 45.773350 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 50550.469137 s ] [ CPU TIME: 3508394.610644 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 13.326565 GB ] [ VIRT MEM : 21.552139 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 50552.377368 s ] [ CPU TIME: 3508402.471910 s ] <<<<< .. + +* Energy of state 1 -551.9256003539376 +* S^2 of state 1 0.8915654531209578E-02 +* Saved determinants 20971520 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 12.841282 GB ] [ VIRT MEM : 18.075943 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 50829.617391 s ] [ CPU TIME: 3511882.527276 s ] <<<<< .. + +* Number of generators 20956538 + +.. >>>>> [ RES MEM : 12.841282 GB ] [ VIRT MEM : 18.075943 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 50829.662941 s ] [ CPU TIME: 3511885.799459 s ] <<<<< .. + +* Number of selectors 20956538 +* Number of comb teeth 100 +* pt2_n_tasks_max 950 +* PT2 Energy denominator -551.9256003539376 + +.. >>>>> [ RES MEM : 16.438103 GB ] [ VIRT MEM : 21.673443 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 50845.745668 s ] [ CPU TIME: 3512588.498147 s ] <<<<< .. + +* Number of generators 20956538 + +.. >>>>> [ RES MEM : 16.438103 GB ] [ VIRT MEM : 21.673443 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 50845.789148 s ] [ CPU TIME: 3512588.541463 s ] <<<<< .. + +* Number of selectors 20956538 +* Number of comb teeth 100 +* pt2_n_tasks_max 950 +* Number of tasks 22076941 +* Number of fragmented tasks 16967 +* Number of threads for PT2 72 +* Memory (Gb) 29.08899375520647 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -552.0257912697 0.190E-02 0.5078055131 0.0207411092 2509.7940 + 4 -552.0269401605 0.187E-02 0.5151813509 0.0209202287 3010.1519 + 5 -552.0266762485 0.144E-02 0.5148580289 0.0208329509 3384.8309 + 6 -552.0265360337 0.116E-02 0.5136966511 0.0208265361 3968.4743 + 7 -552.0268435814 0.103E-02 0.5160494583 0.0208595067 4346.4878 + 8 -552.0268682854 0.888E-03 0.5161734188 0.0208628234 4850.3151 + 9 -552.0266984881 0.782E-03 0.5146265032 0.0208610817 5310.4192 + 10 -552.0269264900 0.735E-03 0.5147436988 0.0209513119 5506.2679 + 12 -552.0275194173 0.733E-03 0.5185999055 0.0210338520 5910.2339 + 13 -552.0275752214 0.699E-03 0.5189089758 0.0210477657 6132.8890 + 14 -552.0274164878 0.666E-03 0.5180179102 0.0210160161 6569.4652 + 15 -552.0274815369 0.623E-03 0.5186173432 0.0210286873 6826.4518 + 16 -552.0274064024 0.587E-03 0.5176091918 0.0210372926 7004.5486 + 18 -552.0275083020 0.500E-03 0.5187279580 0.0210265573 7192.0728 + 19 -552.0276049628 0.483E-03 0.5189531221 0.0210567509 7673.5727 + 20 -552.0275818015 0.458E-03 0.5182778864 0.0210761547 8067.2504 + 21 -552.0275699917 0.413E-03 0.5178537220 0.0210928195 8071.6594 + 22 -552.0276049041 0.395E-03 0.5181683786 0.0210943011 8358.1391 + 24 -552.0274636410 0.395E-03 0.5172782070 0.0210729308 8659.5657 + 25 -552.0275496108 0.389E-03 0.5178307778 0.0210863206 8914.0962 + 27 -552.0275495656 0.372E-03 0.5183315948 0.0210722025 9267.8565 + 28 -552.0275287701 0.359E-03 0.5179536741 0.0210765481 9656.8101 + 29 -552.0274885872 0.349E-03 0.5179760613 0.0210616499 9983.4519 + 30 -552.0275570600 0.343E-03 0.5185229373 0.0210700228 10367.1871 + 31 -552.0275783438 0.333E-03 0.5188378174 0.0210679129 10392.7019 + 32 -552.0275916419 0.322E-03 0.5187998944 0.0210725493 10814.1587 + 33 -552.0275258468 0.320E-03 0.5183913475 0.0210614008 11011.6174 + 34 -552.0275246368 0.311E-03 0.5181745622 0.0210707853 11294.4566 + 35 -552.0275309701 0.302E-03 0.5181626129 0.0210730032 11439.2409 + 36 -552.0275364230 0.294E-03 0.5181993614 0.0210751005 11658.9099 + 38 -552.0276947518 0.302E-03 0.5189126394 0.0211109056 11742.6211 + 39 -552.0276765585 0.295E-03 0.5189915907 0.0211004319 11891.8338 + 40 -552.0276964981 0.288E-03 0.5189718926 0.0211087057 12143.9589 + 41 -552.0275227258 0.319E-03 0.5180475892 0.0210738020 12362.7289 + 42 -552.0274988701 0.312E-03 0.5179612011 0.0210659368 12607.0920 + 43 -552.0275573302 0.310E-03 0.5183034784 0.0210757552 12955.4759 + 46 -552.0276319482 0.284E-03 0.5187306600 0.0210880307 13128.4240 + 47 -552.0276498268 0.279E-03 0.5188772087 0.0210894596 13359.7595 + 48 -552.0276809379 0.282E-03 0.5189732801 0.0210994095 13429.6251 + 49 -552.0277082603 0.278E-03 0.5192663270 0.0210989311 13586.0180 + 50 -552.0277650299 0.278E-03 0.5194595861 0.0211138677 13796.8399 + 51 -552.0276984279 0.263E-03 0.5189672961 0.0211067066 13936.6730 + 53 -552.0276826498 0.253E-03 0.5188163286 0.0211049244 13949.5769 + 54 -552.0276311171 0.253E-03 0.5184761300 0.0210976233 14216.5974 + 56 -552.0275850658 0.251E-03 0.5184188342 0.0210813958 14233.1372 + 57 -552.0275647546 0.248E-03 0.5184122548 0.0210744911 14242.9870 + 58 -552.0274857875 0.256E-03 0.5179529926 0.0210607890 14425.6561 + 60 -552.0273849784 0.261E-03 0.5172143266 0.0210494579 14527.7107 + 61 -552.0273775947 0.257E-03 0.5172193699 0.0210476926 14616.0341 + 63 -552.0274407176 0.257E-03 0.5174948294 0.0210622581 14862.3790 + 64 -552.0274379362 0.253E-03 0.5174860899 0.0210609748 14986.1030 + 67 -552.0274361930 0.238E-03 0.5174289100 0.0210631993 15046.8690 + 68 -552.0274495050 0.235E-03 0.5175406286 0.0210637952 15225.8839 + 70 -552.0275152950 0.233E-03 0.5177681457 0.0210796406 15336.2704 + 72 -552.0274038339 0.237E-03 0.5171825295 0.0210574825 15403.2000 + 73 -552.0274034072 0.234E-03 0.5171627938 0.0210578550 15439.6119 + 74 -552.0274345875 0.233E-03 0.5173573846 0.0210628650 15671.0740 + 76 -552.0274253006 0.236E-03 0.5173501285 0.0210598116 15890.2780 + 77 -552.0274197649 0.233E-03 0.5173505907 0.0210578087 15897.2200 + 78 -552.0273713385 0.233E-03 0.5169584567 0.0210539185 16001.6810 + 80 -552.0274036417 0.228E-03 0.5172064884 0.0210581735 16214.1649 + 82 -552.0273759440 0.224E-03 0.5169882381 0.0210557391 16361.9419 + 83 -552.0273893423 0.221E-03 0.5170473442 0.0210584328 16422.8570 + 85 -552.0273156072 0.215E-03 0.5166611352 0.0210441972 16600.3670 + 87 -552.0273637565 0.214E-03 0.5169651587 0.0210519675 16754.7655 + 89 -552.0274130834 0.217E-03 0.5171555068 0.0210648217 16843.5580 + 91 -552.0274455727 0.217E-03 0.5174693018 0.0210665183 17070.2140 + 93 -552.0273708644 0.219E-03 0.5170629682 0.0210518671 17255.6720 + 94 -552.0273701539 0.212E-03 0.5170512167 0.0210523053 17339.7760 + 97 -552.0273300082 0.211E-03 0.5168849435 0.0210431874 17386.3559 + 98 -552.0273201320 0.209E-03 0.5168043137 0.0210428063 17548.9842 + 100 -552.0273523746 0.211E-03 0.5170071214 0.0210479740 17660.3860 + 101 -552.0273730858 0.211E-03 0.5172596367 0.0210469305 17699.4759 + 103 -552.0273777196 0.219E-03 0.5172430855 0.0210497504 17805.7840 + 105 -552.0274360023 0.218E-03 0.5175287091 0.0210618509 17870.4849 + 106 -552.0274424095 0.216E-03 0.5175906725 0.0210621602 17981.4030 + 109 -552.0274039501 0.215E-03 0.5174234556 0.0210532398 18111.5240 + 110 -552.0274044139 0.213E-03 0.5174558034 0.0210523606 18255.6970 + 112 -552.0273888344 0.211E-03 0.5173516708 0.0210496451 18281.1942 + 114 -552.0274409515 0.216E-03 0.5175891786 0.0210622105 18446.5260 + 115 -552.0274264424 0.215E-03 0.5174465215 0.0210617892 18463.8050 + 116 -552.0273996898 0.214E-03 0.5173248348 0.0210556023 18549.5870 + 117 -552.0273809647 0.213E-03 0.5172153439 0.0210520877 18620.6570 + 118 -552.0273775886 0.212E-03 0.5172194940 0.0210506001 18655.6125 + 119 -552.0273969839 0.211E-03 0.5172692602 0.0210561136 18763.1354 + 121 -552.0274096091 0.210E-03 0.5174110285 0.0210563307 18924.9281 + 123 -552.0274479640 0.210E-03 0.5176287901 0.0210633053 18935.9062 + 124 -552.0274026740 0.209E-03 0.5173038768 0.0210573129 19020.5023 + 125 -552.0273825497 0.209E-03 0.5171915480 0.0210534570 19105.5550 + 126 -552.0273580925 0.208E-03 0.5170377976 0.0210494645 19216.2009 + 127 -552.0273600070 0.207E-03 0.5170255695 0.0210504570 19223.9600 + 128 -552.0273555689 0.205E-03 0.5170068950 0.0210494490 19323.5399 + 131 -552.0273450262 0.201E-03 0.5170235746 0.0210450468 19392.8579 + 132 -552.0273477450 0.199E-03 0.5170442487 0.0210452165 19452.7971 + 135 -552.0273388600 0.198E-03 0.5169691319 0.0210438729 19474.7826 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 17.811554 GB ] [ VIRT MEM : 23.358006 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 70396.452742 s ] [ CPU TIME: 4905847.547086 s ] <<<<< .. + +* Number of generators 20956538 + +.. >>>>> [ RES MEM : 17.811554 GB ] [ VIRT MEM : 23.358006 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 70396.497052 s ] [ CPU TIME: 4905847.590665 s ] <<<<< .. + +* Number of selectors 20956538 +* Number of comb teeth 100 +* pt2_n_tasks_max 950 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8585116994384473 + +Summary at N_det = 20971520 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -551.92560035 +# PT2 -0.10173851 0.00019801 +# rPT2 -0.09964166 0.00019393 +# +# E+PT2 -552.02733886 0.00019801 +# E+rPT2 -552.02524201 0.00019393 +# ============ ============================= + + N_det = 20971520 + N_states = 1 + + * State 1 + < S^2 > = 8.915654531209578E-003 + E = -551.925600353938 + Variance = 0.516969131945910 + PT norm = 0.145065064219184 + PT2 = -0.101738506047793 + rPT2 = -9.964165963126032E-002 + E+PT2 = -552.027338859985 +/- 1.980083381768440E-004 + E+rPT2 = -552.025242013569 +/- 1.939273555629004E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 202.700650943125 + Ven = -1710.59217035096 + Vee = 404.121330169745 + Vecp = 0.000000000000000E+000 + T = 551.844588884155 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1019 -552.01234256 + -0.1029 -552.02717734 + -0.1042 -552.03067444 + -0.1054 -552.03097866 + -0.1076 -552.03652958 + -0.1121 -552.04022589 + -0.1204 -552.04650155 + =========== =================== + +* Number of unique beta determinants 2769799 +* Number of unique alpha determinants 2837610 + +.. >>>>> [ RES MEM : 23.741192 GB ] [ VIRT MEM : 34.017242 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 79109.230568 s ] [ CPU TIME: 5499159.674361 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 41938486 +* Number of threads for diagonalization 72 +* Memory(Gb) 64.00182540342212 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -551.9255999489 0.008916 0.715E-03 + 2 -551.9286934954 0.010116 0.422E-04 + 3 -551.9287551979 0.010150 0.923E-05 + 4 -551.9287652584 0.010170 0.278E-06 + 5 -551.9287661341 0.010156 0.848E-07 + 6 -551.9287662812 0.010140 0.176E-07 + 7 -551.9287663289 0.010128 0.460E-08 + 8 -551.9287663406 0.010122 0.100E-08 + 9 -551.9287663430 0.010121 0.224E-09 + 10 -551.9287663435 0.010120 0.389E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 64.361443 GB ] [ VIRT MEM : 82.130783 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 165453.394217 s ] [ CPU TIME: ************** s ] <<<<< .. + + +.. >>>>> [ RES MEM : 23.428623 GB ] [ VIRT MEM : 33.698147 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 165457.325859 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Energy of state 1 -551.9287663435483 +* S^2 of state 1 0.1012003300073003E-01 +* Saved determinants 41938486 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 22.311676 GB ] [ VIRT MEM : 27.700031 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 165997.961213 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 41894212 + +.. >>>>> [ RES MEM : 22.311676 GB ] [ VIRT MEM : 27.700031 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 165998.051878 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 41894212 +* Number of comb teeth 100 +* pt2_n_tasks_max 950 +* PT2 Energy denominator -551.9287663435483 + +.. >>>>> [ RES MEM : 29.809574 GB ] [ VIRT MEM : 35.201836 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 166032.627345 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 41894212 + +.. >>>>> [ RES MEM : 29.809574 GB ] [ VIRT MEM : 35.201836 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 166032.714329 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 41894212 +* Number of comb teeth 100 +* pt2_n_tasks_max 950 +* Number of tasks 43015575 +* Number of fragmented tasks 17127 +* Number of threads for PT2 72 +* Memory (Gb) 31.21820655927062 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -552.0270436320 0.215E-02 0.5021411364 0.0202610947 4293.5614 + 4 -552.0270298081 0.136E-02 0.5026486003 0.0202333805 5241.8422 + 5 -552.0271133284 0.103E-02 0.5020248332 0.0202851162 6084.9592 + 6 -552.0273198591 0.901E-03 0.5042715573 0.0202715699 7034.6029 + 7 -552.0275606132 0.795E-03 0.5048066007 0.0203528509 7736.7888 + 8 -552.0272462797 0.808E-03 0.5029196071 0.0202933824 8575.2451 + 9 -552.0274794895 0.768E-03 0.5048781622 0.0203059389 9467.2996 + 10 -552.0280298044 0.888E-03 0.5083424873 0.0203820366 9698.8385 + 11 -552.0278543627 0.821E-03 0.5074625770 0.0203524218 9877.9807 + 12 -552.0279900127 0.761E-03 0.5075477929 0.0204045404 10502.1357 + 13 -552.0280755420 0.707E-03 0.5070152606 0.0204601964 10841.1323 + 14 -552.0279804846 0.660E-03 0.5064107046 0.0204431935 11558.9647 + 15 -552.0280562772 0.619E-03 0.5069802939 0.0204495421 12117.3359 + 16 -552.0280926823 0.579E-03 0.5076532352 0.0204366700 12264.0247 + 17 -552.0280977100 0.552E-03 0.5076716888 0.0204359208 12596.7439 + 18 -552.0279727703 0.535E-03 0.5067876527 0.0204220084 12897.9792 + 19 -552.0276728367 0.590E-03 0.5050542876 0.0203722912 13596.7264 + 20 -552.0276582621 0.560E-03 0.5052340695 0.0203609544 14347.5520 + 21 -552.0276499671 0.555E-03 0.5048406046 0.0203750022 14592.6424 + 22 -552.0278843010 0.579E-03 0.5067523499 0.0203981883 14735.6358 + 23 -552.0278994035 0.553E-03 0.5068542828 0.0204007288 14923.7716 + 24 -552.0279740089 0.540E-03 0.5073433077 0.0204089620 15353.7629 + 25 -552.0281008476 0.533E-03 0.5079797945 0.0204354019 15663.2229 + 26 -552.0280401658 0.515E-03 0.5075682000 0.0204322278 15782.7355 + 27 -552.0279584263 0.503E-03 0.5069238581 0.0204218598 16463.4159 + 28 -552.0278718823 0.492E-03 0.5060707410 0.0204185380 17089.0519 + 29 -552.0277886141 0.459E-03 0.5055764516 0.0204022285 17705.6727 + 30 -552.0278659010 0.450E-03 0.5060516521 0.0204125685 18287.9223 + 31 -552.0277435295 0.453E-03 0.5051964575 0.0203986987 18420.7487 + 32 -552.0276986080 0.440E-03 0.5049238387 0.0203901460 19025.5460 diff --git a/triazine/cc-pvdz/slurm-496708.out b/triazine/cc-pvdz/slurm-496708.out index 79336ac..1f10c15 100644 --- a/triazine/cc-pvdz/slurm-496708.out +++ b/triazine/cc-pvdz/slurm-496708.out @@ -1843,3 +1843,12516 @@ 7.65 % in 5079 seconds 7.66 % in 5089 seconds 7.67 % in 5099 seconds + 7.68 % in 5109 seconds + 7.69 % in 5119 seconds + 7.71 % in 5130 seconds + 7.72 % in 5140 seconds + 7.73 % in 5150 seconds + 7.75 % in 5160 seconds + 7.76 % in 5170 seconds + 7.78 % in 5180 seconds + 7.80 % in 5190 seconds + 7.82 % in 5201 seconds + 7.83 % in 5211 seconds + 7.84 % in 5221 seconds + 7.85 % in 5231 seconds + 7.87 % in 5241 seconds + 7.89 % in 5252 seconds + 7.90 % in 5262 seconds + 7.92 % in 5272 seconds + 7.94 % in 5282 seconds + 7.95 % in 5292 seconds + 7.95 % in 5302 seconds + 7.97 % in 5312 seconds + 7.99 % in 5322 seconds + 8.01 % in 5332 seconds + 8.02 % in 5342 seconds + 8.04 % in 5352 seconds + 8.06 % in 5362 seconds + 8.07 % in 5372 seconds + 8.09 % in 5382 seconds + 8.11 % in 5392 seconds + 8.12 % in 5402 seconds + 8.13 % in 5413 seconds + 8.14 % in 5423 seconds + 8.15 % in 5433 seconds + 8.16 % in 5443 seconds + 8.18 % in 5453 seconds + 8.19 % in 5464 seconds + 8.21 % in 5474 seconds + 8.23 % in 5484 seconds + 8.25 % in 5494 seconds + 8.26 % in 5504 seconds + 8.27 % in 5514 seconds + 8.28 % in 5524 seconds + 8.29 % in 5534 seconds + 8.31 % in 5544 seconds + 8.32 % in 5555 seconds + 8.32 % in 5565 seconds + 8.33 % in 5575 seconds + 8.35 % in 5585 seconds + 8.36 % in 5595 seconds + 8.37 % in 5606 seconds + 8.39 % in 5616 seconds + 8.41 % in 5626 seconds + 8.43 % in 5636 seconds + 8.45 % in 5648 seconds + 8.47 % in 5658 seconds + 8.48 % in 5668 seconds + 8.49 % in 5678 seconds + 8.51 % in 5690 seconds + 8.53 % in 5700 seconds + 8.55 % in 5711 seconds + 8.56 % in 5721 seconds + 8.58 % in 5733 seconds + 8.59 % in 5743 seconds + 8.60 % in 5753 seconds + 8.61 % in 5763 seconds + 8.63 % in 5773 seconds + 8.66 % in 5783 seconds + 8.67 % in 5793 seconds + 8.69 % in 5803 seconds + 8.70 % in 5813 seconds + 8.72 % in 5823 seconds + 8.73 % in 5833 seconds + 8.74 % in 5843 seconds + 8.76 % in 5853 seconds + 8.77 % in 5864 seconds + 8.78 % in 5875 seconds + 8.79 % in 5885 seconds + 8.79 % in 5895 seconds + 8.81 % in 5905 seconds + 8.81 % in 5915 seconds + 8.83 % in 5926 seconds + 8.84 % in 5936 seconds + 8.86 % in 5946 seconds + 8.87 % in 5956 seconds + 8.88 % in 5966 seconds + 8.89 % in 5976 seconds + 8.91 % in 5986 seconds + 8.92 % in 5996 seconds + 8.93 % in 6006 seconds + 8.94 % in 6016 seconds + 8.95 % in 6026 seconds + 8.97 % in 6036 seconds + 8.98 % in 6046 seconds + 8.99 % in 6056 seconds + 9.00 % in 6066 seconds + 9.02 % in 6076 seconds + 9.03 % in 6086 seconds + 9.05 % in 6097 seconds + 9.06 % in 6107 seconds + 9.08 % in 6117 seconds + 9.10 % in 6127 seconds + 9.12 % in 6137 seconds + 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9.65 % in 6556 seconds + 9.66 % in 6566 seconds + 9.67 % in 6577 seconds + 9.68 % in 6587 seconds + 9.70 % in 6597 seconds + 9.71 % in 6607 seconds + 9.71 % in 6618 seconds + 9.72 % in 6628 seconds + 9.73 % in 6640 seconds + 9.74 % in 6652 seconds + 9.75 % in 6663 seconds + 9.77 % in 6673 seconds + 9.79 % in 6683 seconds + 9.81 % in 6693 seconds + 9.83 % in 6703 seconds + 9.84 % in 6713 seconds + 9.85 % in 6723 seconds + 9.87 % in 6733 seconds + 9.88 % in 6743 seconds + 9.91 % in 6753 seconds + 9.92 % in 6763 seconds + 9.94 % in 6773 seconds + 9.96 % in 6785 seconds + 9.97 % in 6795 seconds + 9.98 % in 6805 seconds + 9.99 % in 6816 seconds +10.02 % in 6828 seconds +10.04 % in 6838 seconds +10.05 % in 6848 seconds +10.06 % in 6858 seconds +10.07 % in 6868 seconds +10.08 % in 6878 seconds +10.09 % in 6889 seconds +10.10 % in 6899 seconds +10.11 % in 6909 seconds +10.12 % in 6919 seconds +10.12 % in 6929 seconds +10.14 % in 6939 seconds +10.15 % in 6949 seconds +10.15 % in 6959 seconds 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seconds + 7.56 % in 13739 seconds + 7.56 % in 13749 seconds + 7.57 % in 13759 seconds + 7.58 % in 13770 seconds + 7.59 % in 13780 seconds + 7.59 % in 13790 seconds + 7.60 % in 13800 seconds + 7.60 % in 13811 seconds + 7.60 % in 13824 seconds + 7.61 % in 13834 seconds + 7.62 % in 13844 seconds + 7.62 % in 13855 seconds + 7.63 % in 13865 seconds + 7.63 % in 13876 seconds + 7.64 % in 13886 seconds + 7.64 % in 13896 seconds + 7.64 % in 13906 seconds + 7.65 % in 13917 seconds + 7.65 % in 13927 seconds + 7.65 % in 13937 seconds + 7.66 % in 13947 seconds + 7.66 % in 13957 seconds + 7.67 % in 13967 seconds + 7.68 % in 13977 seconds + 7.68 % in 13987 seconds + 7.69 % in 13997 seconds + 7.70 % in 14007 seconds + 7.71 % in 14017 seconds + 7.71 % in 14029 seconds + 7.71 % in 14039 seconds + 7.72 % in 14049 seconds + 7.72 % in 14059 seconds + 7.73 % in 14070 seconds + 7.73 % in 14080 seconds + 7.74 % in 14090 seconds + 7.74 % in 14100 seconds + 7.75 % in 14110 seconds + 7.75 % in 14120 seconds + 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seconds +10.53 % in 19661 seconds +10.53 % in 19671 seconds +10.54 % in 19681 seconds +10.54 % in 19692 seconds +10.55 % in 19703 seconds +10.55 % in 19713 seconds +10.56 % in 19723 seconds +10.57 % in 19733 seconds +10.57 % in 19743 seconds +10.58 % in 19753 seconds +10.59 % in 19763 seconds +10.59 % in 19773 seconds +10.60 % in 19786 seconds +10.60 % in 19796 seconds +10.61 % in 19808 seconds +10.61 % in 19820 seconds +10.61 % in 19830 seconds +10.62 % in 19841 seconds +10.63 % in 19851 seconds +10.63 % in 19861 seconds +10.64 % in 19871 seconds +10.65 % in 19881 seconds +10.65 % in 19891 seconds +10.66 % in 19901 seconds +10.66 % in 19911 seconds +10.67 % in 19921 seconds +10.67 % in 19931 seconds +10.68 % in 19942 seconds +10.68 % in 19952 seconds +10.68 % in 19964 seconds +10.68 % in 19974 seconds +10.69 % in 19985 seconds +10.69 % in 19995 seconds +10.70 % in 20005 seconds +10.70 % in 20015 seconds +10.70 % in 20025 seconds +10.71 % in 20036 seconds +10.71 % in 20046 seconds 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20448 seconds +10.90 % in 20458 seconds +10.91 % in 20468 seconds +10.91 % in 20478 seconds +10.92 % in 20488 seconds +10.92 % in 20498 seconds +10.93 % in 20508 seconds +10.93 % in 20518 seconds +10.93 % in 20528 seconds +10.94 % in 20539 seconds +10.94 % in 20549 seconds +10.95 % in 20559 seconds +10.96 % in 20569 seconds +10.96 % in 20579 seconds +10.97 % in 20589 seconds +10.97 % in 20599 seconds +10.97 % in 20609 seconds +10.98 % in 20619 seconds +10.98 % in 20630 seconds +10.98 % in 20642 seconds +10.99 % in 20652 seconds +10.99 % in 20662 seconds +11.00 % in 20672 seconds +11.00 % in 20683 seconds +11.00 % in 20694 seconds +11.01 % in 20704 seconds +11.01 % in 20714 seconds +11.02 % in 20725 seconds +11.02 % in 20735 seconds +11.02 % in 20746 seconds +11.02 % in 20756 seconds +11.03 % in 20766 seconds +11.04 % in 20776 seconds +11.04 % in 20786 seconds +11.05 % in 20796 seconds +11.05 % in 20806 seconds +11.06 % in 20816 seconds +11.07 % in 20826 seconds +11.07 % in 20838 seconds +11.08 % in 20848 seconds +11.08 % in 20858 seconds +11.08 % in 20868 seconds +11.09 % in 20878 seconds +11.09 % in 20888 seconds +11.10 % in 20898 seconds +11.11 % in 20908 seconds +11.11 % in 20918 seconds +11.12 % in 20928 seconds +11.13 % in 20938 seconds +11.13 % in 20948 seconds +11.14 % in 20960 seconds +11.14 % in 20970 seconds +11.14 % in 20980 seconds +11.15 % in 21022 seconds +11.16 % in 21032 seconds +11.16 % in 21042 seconds +11.17 % in 21055 seconds +11.17 % in 21066 seconds +11.17 % in 21094 seconds +11.17 % in 21107 seconds + + unset COMMAND ++ qp run save_natorb ++ case $1 in ++ which qp_run ++ [[ 0 -eq 0 ]] ++ COMMAND='qp_$@' ++ eval 'qp_$@' triazine +++ qp_run save_natorb triazine ++ unset COMMAND ++ qp set determinants n_det_max 1e8 ++ case $1 in ++ ezfio set determinants n_det_max 1e8 ++ case $1 in ++ shift ++ _ezfio_set determinants n_det_max 1e8 ++ _require_ezfio_file ++ [[ -z triazine ]] ++ [[ ! -d triazine ]] ++ _require_first_argument determinants n_det_max 1e8 ++ [[ -z determinants ]] ++ return 0 ++ _require_second_argument determinants n_det_max 1e8 ++ [[ -z n_det_max ]] ++ [[ -z 1e8 ]] ++ echo 1e8 ++ _ezfio_py set determinants n_det_max ++ python2 /tmpdir/veril/qp2/external/ezfio/Python/ezfio.py set determinants n_det_max ++ return 0 ++ qp run fci ++ case $1 in ++ which qp_run ++ [[ 0 -eq 0 ]] ++ COMMAND='qp_$@' ++ eval 'qp_$@' triazine +++ qp_run fci triazine + 0.02 % in 0 seconds + 50.00 % in 1 seconds + 16.67 % in 1 seconds + 9.09 % in 1 seconds + 4.76 % in 0 seconds + 2.44 % in 0 seconds + 1.23 % in 1 seconds + 0.62 % in 0 seconds + 0.31 % in 0 seconds + 0.16 % in 0 seconds + 0.08 % in 1 seconds + 0.04 % in 0 seconds + 0.02 % in 0 seconds + 0.01 % in 0 seconds +10.43 % in 10 seconds + 0.00 % in 1 seconds + 5.15 % in 11 seconds +10.71 % in 21 seconds + 0.00 % in 1 seconds + 2.35 % in 11 seconds + 5.05 % in 21 seconds + 7.92 % in 31 seconds +10.73 % in 41 seconds + 0.00 % in 1 seconds + 1.01 % in 11 seconds + 2.34 % in 21 seconds + 3.68 % in 31 seconds + 5.10 % in 41 seconds + 6.27 % in 51 seconds + 7.65 % in 61 seconds + 8.95 % in 71 seconds +10.30 % in 81 seconds +11.57 % in 91 seconds + 16.67 % in 0 seconds + 16.67 % in 0 seconds + 16.67 % in 1 seconds + 16.67 % in 0 seconds + 16.67 % in 1 seconds + 16.67 % in 0 seconds + 16.67 % in 0 seconds + 16.67 % in 0 seconds + 16.67 % in 1 seconds + 16.67 % in 1 seconds + 0.00 % in 2 seconds + 0.40 % in 12 seconds + 0.99 % in 22 seconds + 1.68 % in 32 seconds + 2.40 % in 42 seconds + 2.95 % in 52 seconds + 3.59 % in 62 seconds + 4.31 % in 72 seconds + 4.85 % in 82 seconds + 5.45 % in 92 seconds + 6.03 % in 102 seconds + 6.68 % in 112 seconds + 7.21 % in 122 seconds + 7.89 % in 132 seconds + 8.45 % in 142 seconds + 8.98 % in 152 seconds + 9.58 % in 162 seconds +10.12 % in 172 seconds +10.39 % in 182 seconds + 10.00 % in 1 seconds + 10.00 % in 0 seconds + 10.00 % in 0 seconds + 10.00 % in 0 seconds + 10.00 % in 1 seconds + 10.00 % in 1 seconds + 10.00 % in 1 seconds + 10.00 % in 0 seconds + 10.00 % in 1 seconds + 10.00 % in 0 seconds + 10.00 % in 0 seconds + 0.00 % in 3 seconds + 0.14 % in 13 seconds + 0.40 % in 23 seconds + 0.75 % in 33 seconds + 1.13 % in 43 seconds + 1.46 % in 53 seconds + 1.85 % in 63 seconds + 2.18 % in 73 seconds + 2.50 % in 84 seconds + 2.84 % in 94 seconds + 3.08 % in 104 seconds + 3.42 % in 114 seconds + 3.82 % in 124 seconds + 4.08 % in 134 seconds + 4.31 % in 144 seconds + 4.62 % in 154 seconds + 4.99 % in 164 seconds + 5.31 % in 174 seconds + 5.56 % in 184 seconds + 5.88 % in 194 seconds + 6.06 % in 204 seconds + 6.41 % in 214 seconds + 6.74 % in 224 seconds + 7.01 % in 234 seconds + 7.28 % in 244 seconds + 7.51 % in 254 seconds + 7.74 % in 264 seconds + 8.01 % in 274 seconds + 8.26 % in 284 seconds + 8.51 % in 295 seconds + 8.76 % in 305 seconds + 9.03 % in 315 seconds + 9.32 % in 325 seconds + 9.50 % in 335 seconds + 9.72 % in 346 seconds +10.04 % in 356 seconds +10.22 % in 366 seconds +10.44 % in 376 seconds +10.72 % in 386 seconds +10.91 % in 396 seconds +11.12 % in 406 seconds +11.34 % in 416 seconds +11.50 % in 426 seconds +11.57 % in 439 seconds + 5.56 % in 1 seconds +61.11 % in 11 seconds + 5.56 % in 1 seconds +66.67 % in 11 seconds + 5.56 % in 1 seconds +66.67 % in 11 seconds + 5.56 % in 1 seconds +61.11 % in 11 seconds + 5.56 % in 1 seconds +66.67 % in 11 seconds + 5.56 % in 1 seconds +66.67 % in 11 seconds + 5.56 % in 1 seconds +66.67 % in 11 seconds + 5.56 % in 1 seconds +66.67 % in 11 seconds + 5.56 % in 1 seconds +61.11 % in 11 seconds + 5.56 % in 2 seconds +72.22 % in 12 seconds + 5.56 % in 1 seconds +66.67 % in 11 seconds + 5.56 % in 1 seconds +66.67 % in 11 seconds + 0.00 % in 5 seconds + 0.02 % in 15 seconds + 0.12 % in 25 seconds + 0.31 % in 35 seconds + 0.47 % in 45 seconds + 0.64 % in 55 seconds + 0.85 % in 65 seconds + 0.97 % in 75 seconds + 1.17 % in 85 seconds + 1.40 % in 95 seconds + 1.59 % in 105 seconds + 1.80 % in 115 seconds + 1.95 % in 125 seconds + 2.15 % in 135 seconds + 2.31 % in 145 seconds + 2.47 % in 155 seconds + 2.61 % in 165 seconds + 2.79 % in 175 seconds + 2.98 % in 185 seconds + 3.10 % in 195 seconds + 3.34 % in 205 seconds + 3.48 % in 215 seconds + 3.66 % in 225 seconds + 3.79 % in 235 seconds + 3.91 % in 245 seconds + 4.02 % in 255 seconds + 4.22 % in 265 seconds + 4.39 % in 275 seconds + 4.59 % in 285 seconds + 4.75 % in 295 seconds + 4.92 % in 305 seconds + 5.09 % in 315 seconds + 5.26 % in 325 seconds + 5.41 % in 337 seconds + 5.54 % in 347 seconds + 5.65 % in 358 seconds + 5.81 % in 368 seconds + 6.01 % in 378 seconds + 6.16 % in 388 seconds + 6.32 % in 398 seconds + 6.47 % in 408 seconds + 6.55 % in 418 seconds + 6.74 % in 428 seconds + 6.87 % in 439 seconds + 7.00 % in 449 seconds + 7.10 % in 460 seconds + 7.24 % in 470 seconds + 7.37 % in 480 seconds + 7.50 % in 490 seconds + 7.64 % in 500 seconds + 7.75 % in 510 seconds + 7.89 % in 520 seconds + 8.01 % in 530 seconds + 8.14 % in 540 seconds + 8.28 % in 550 seconds + 8.44 % in 560 seconds + 8.51 % in 570 seconds + 8.67 % in 580 seconds + 8.78 % in 590 seconds + 8.87 % in 600 seconds + 8.99 % in 610 seconds + 9.17 % in 620 seconds + 9.30 % in 630 seconds + 9.41 % in 640 seconds + 9.49 % in 650 seconds + 9.63 % in 660 seconds + 9.75 % in 670 seconds + 9.87 % in 680 seconds + 9.99 % in 691 seconds +10.11 % in 701 seconds +10.21 % in 711 seconds +10.26 % in 721 seconds +10.33 % in 742 seconds +10.35 % in 752 seconds + 2.94 % in 2 seconds +14.71 % in 12 seconds +52.94 % in 22 seconds + 2.94 % in 2 seconds +14.71 % in 12 seconds +52.94 % in 22 seconds +94.12 % in 32 seconds + 2.94 % in 2 seconds +14.71 % in 12 seconds +52.94 % in 22 seconds + 2.94 % in 1 seconds +14.71 % in 11 seconds +52.94 % in 21 seconds + 2.94 % in 2 seconds +14.71 % in 12 seconds +52.94 % in 22 seconds + 2.94 % in 2 seconds +14.71 % in 12 seconds +52.94 % in 22 seconds + 2.94 % in 2 seconds +14.71 % in 12 seconds +52.94 % in 22 seconds + 2.94 % in 1 seconds +14.71 % in 11 seconds +52.94 % in 21 seconds +94.12 % in 31 seconds + 2.94 % in 1 seconds +14.71 % in 11 seconds +50.00 % in 21 seconds +94.12 % in 31 seconds + 2.94 % in 2 seconds +14.71 % in 12 seconds +52.94 % in 22 seconds + 2.94 % in 1 seconds +14.71 % in 11 seconds +52.94 % in 21 seconds +97.06 % in 31 seconds + 0.00 % in 9 seconds + 0.01 % in 19 seconds + 0.03 % in 29 seconds + 0.08 % in 39 seconds + 0.15 % in 49 seconds + 0.26 % in 59 seconds + 0.30 % in 69 seconds + 0.47 % in 80 seconds + 0.49 % in 90 seconds + 0.51 % in 100 seconds + 0.72 % in 110 seconds + 0.85 % in 123 seconds + 0.88 % in 133 seconds + 1.05 % in 143 seconds + 1.18 % in 153 seconds + 1.20 % in 163 seconds + 1.25 % in 173 seconds + 1.43 % in 183 seconds + 1.54 % in 193 seconds + 1.59 % in 203 seconds + 1.69 % in 213 seconds + 1.83 % in 223 seconds + 1.87 % in 234 seconds + 1.94 % in 244 seconds + 2.12 % in 256 seconds + 2.18 % in 266 seconds + 2.23 % in 276 seconds + 2.35 % in 287 seconds + 2.45 % in 297 seconds + 2.50 % in 307 seconds + 2.60 % in 317 seconds + 2.71 % in 327 seconds + 2.79 % in 339 seconds + 2.84 % in 349 seconds + 2.94 % in 359 seconds + 3.03 % in 369 seconds + 3.11 % in 379 seconds + 3.23 % in 389 seconds + 3.33 % in 399 seconds + 3.43 % in 409 seconds + 3.47 % in 419 seconds + 3.57 % in 429 seconds + 3.68 % in 439 seconds + 3.74 % in 450 seconds + 3.82 % in 460 seconds + 3.93 % in 470 seconds + 3.98 % in 480 seconds + 4.02 % in 491 seconds + 4.12 % in 501 seconds + 4.18 % in 511 seconds + 4.26 % in 521 seconds + 4.35 % in 531 seconds + 4.44 % in 541 seconds + 4.57 % in 551 seconds + 4.63 % in 561 seconds + 4.72 % in 571 seconds + 4.81 % in 581 seconds + 4.89 % in 591 seconds + 4.94 % in 601 seconds + 5.05 % in 611 seconds + 5.15 % in 621 seconds + 5.21 % in 631 seconds + 5.27 % in 641 seconds + 5.34 % in 652 seconds + 5.41 % in 663 seconds + 5.49 % in 673 seconds + 5.54 % in 684 seconds + 5.59 % in 695 seconds + 5.68 % in 705 seconds + 5.78 % in 715 seconds + 5.87 % in 725 seconds + 5.97 % in 735 seconds + 6.04 % in 745 seconds + 6.13 % in 755 seconds + 6.21 % in 765 seconds + 6.26 % in 775 seconds + 6.35 % in 785 seconds + 6.40 % in 795 seconds + 6.46 % in 805 seconds + 6.54 % in 815 seconds + 6.64 % in 825 seconds + 6.70 % in 835 seconds + 6.75 % in 845 seconds + 6.80 % in 855 seconds + 6.87 % in 865 seconds + 6.89 % in 875 seconds + 6.98 % in 886 seconds + 7.04 % in 896 seconds + 7.12 % in 907 seconds + 7.18 % in 918 seconds + 7.26 % in 928 seconds + 7.32 % in 939 seconds + 7.40 % in 951 seconds + 7.47 % in 962 seconds + 7.54 % in 973 seconds + 7.58 % in 983 seconds + 7.66 % in 993 seconds + 7.74 % in 1003 seconds + 7.80 % in 1013 seconds + 7.87 % in 1023 seconds + 7.93 % in 1033 seconds + 8.00 % in 1043 seconds + 8.06 % in 1053 seconds + 8.13 % in 1063 seconds + 8.19 % in 1074 seconds + 8.22 % in 1084 seconds + 8.28 % in 1094 seconds + 8.34 % in 1104 seconds + 8.39 % in 1114 seconds + 8.44 % in 1126 seconds + 8.48 % in 1137 seconds + 8.59 % in 1147 seconds + 8.66 % in 1157 seconds + 8.70 % in 1167 seconds + 8.75 % in 1177 seconds + 8.82 % in 1188 seconds + 8.88 % in 1198 seconds + 8.94 % in 1208 seconds + 8.99 % in 1218 seconds + 9.06 % in 1228 seconds + 9.14 % in 1238 seconds + 9.20 % in 1249 seconds + 9.24 % in 1260 seconds + 9.33 % in 1270 seconds + 9.35 % in 1280 seconds + 9.39 % in 1290 seconds + 9.46 % in 1300 seconds + 9.50 % in 1310 seconds + 9.53 % in 1320 seconds + 9.60 % in 1330 seconds + 9.67 % in 1340 seconds + 9.73 % in 1350 seconds + 9.80 % in 1360 seconds + 9.85 % in 1370 seconds + 9.93 % in 1380 seconds + 9.97 % in 1390 seconds +10.02 % in 1400 seconds +10.10 % in 1410 seconds +10.16 % in 1424 seconds +10.20 % in 1434 seconds +10.23 % in 1444 seconds +10.24 % in 1457 seconds +10.28 % in 1471 seconds +10.29 % in 1482 seconds +10.30 % in 1500 seconds +10.31 % in 1511 seconds + 1.49 % in 3 seconds + 5.97 % in 16 seconds +13.43 % in 26 seconds +26.87 % in 36 seconds +46.27 % in 46 seconds +65.67 % in 56 seconds +85.07 % in 66 seconds + 1.49 % in 2 seconds + 5.97 % in 16 seconds +14.93 % in 27 seconds +28.36 % in 37 seconds +47.76 % in 47 seconds +61.19 % in 58 seconds +64.18 % in 69 seconds +83.58 % in 79 seconds + 1.49 % in 3 seconds + 5.97 % in 16 seconds +13.43 % in 26 seconds +25.37 % in 36 seconds +44.78 % in 46 seconds +65.67 % in 56 seconds +83.58 % in 66 seconds + 1.49 % in 3 seconds + 5.97 % in 16 seconds +14.93 % in 27 seconds +28.36 % in 37 seconds +47.76 % in 47 seconds +67.16 % in 57 seconds +86.57 % in 67 seconds + 1.49 % in 3 seconds + 5.97 % in 16 seconds +14.93 % in 27 seconds +28.36 % in 37 seconds +47.76 % in 47 seconds +67.16 % in 57 seconds +86.57 % in 67 seconds + 1.49 % in 2 seconds + 5.97 % in 15 seconds +13.43 % in 25 seconds +25.37 % in 35 seconds +44.78 % in 45 seconds +64.18 % in 55 seconds +83.58 % in 65 seconds + 1.49 % in 3 seconds + 5.97 % in 16 seconds +13.43 % in 26 seconds +25.37 % in 36 seconds +44.78 % in 46 seconds +65.67 % in 56 seconds +83.58 % in 66 seconds + 1.49 % in 2 seconds + 5.97 % in 16 seconds +14.93 % in 27 seconds +28.36 % in 37 seconds +47.76 % in 47 seconds +67.16 % in 57 seconds +86.57 % in 67 seconds + 1.49 % in 3 seconds + 5.97 % in 16 seconds +13.43 % in 26 seconds +26.87 % in 36 seconds +46.27 % in 46 seconds +65.67 % in 56 seconds +85.07 % in 66 seconds + 1.49 % in 3 seconds + 5.97 % in 16 seconds +13.43 % in 26 seconds +26.87 % in 36 seconds +46.27 % in 46 seconds +65.67 % in 56 seconds +85.07 % in 66 seconds + 0.00 % in 13 seconds + 0.01 % in 23 seconds + 0.02 % in 35 seconds + 0.03 % in 48 seconds + 0.07 % in 65 seconds + 0.12 % in 75 seconds + 0.14 % in 86 seconds + 0.19 % in 96 seconds + 0.24 % in 106 seconds + 0.26 % in 116 seconds + 0.33 % in 126 seconds + 0.39 % in 136 seconds + 0.41 % in 147 seconds + 0.44 % in 157 seconds + 0.54 % in 167 seconds + 0.56 % in 180 seconds + 0.59 % in 190 seconds + 0.67 % in 200 seconds + 0.73 % in 210 seconds + 0.75 % in 220 seconds + 0.78 % in 231 seconds + 0.83 % in 241 seconds + 0.89 % in 251 seconds + 0.92 % in 262 seconds + 0.99 % in 272 seconds + 1.03 % in 282 seconds + 1.04 % in 292 seconds + 1.09 % in 302 seconds + 1.15 % in 312 seconds + 1.20 % in 322 seconds + 1.23 % in 332 seconds + 1.27 % in 342 seconds + 1.31 % in 352 seconds + 1.36 % in 363 seconds + 1.42 % in 373 seconds + 1.48 % in 383 seconds + 1.51 % in 393 seconds + 1.53 % in 403 seconds + 1.58 % in 413 seconds + 1.64 % in 423 seconds + 1.68 % in 435 seconds + 1.71 % in 445 seconds + 1.75 % in 455 seconds + 1.81 % in 465 seconds + 1.84 % in 476 seconds + 1.91 % in 487 seconds + 1.95 % in 497 seconds + 1.97 % in 507 seconds + 2.02 % in 517 seconds + 2.08 % in 527 seconds + 2.12 % in 537 seconds + 2.14 % in 547 seconds + 2.18 % in 557 seconds + 2.22 % in 567 seconds + 2.25 % in 577 seconds + 2.28 % in 588 seconds + 2.32 % in 598 seconds + 2.36 % in 608 seconds + 2.40 % in 618 seconds + 2.43 % in 628 seconds + 2.46 % in 638 seconds + 2.51 % in 648 seconds + 2.53 % in 658 seconds + 2.57 % in 668 seconds + 2.62 % in 678 seconds + 2.66 % in 688 seconds + 2.72 % in 698 seconds + 2.75 % in 708 seconds + 2.78 % in 719 seconds + 2.82 % in 730 seconds + 2.87 % in 740 seconds + 2.93 % in 752 seconds + 2.97 % in 762 seconds + 2.99 % in 772 seconds + 3.03 % in 782 seconds + 3.08 % in 793 seconds + 3.11 % in 803 seconds + 3.15 % in 813 seconds + 3.18 % in 823 seconds + 3.22 % in 833 seconds + 3.27 % in 843 seconds + 3.30 % in 853 seconds + 3.34 % in 863 seconds + 3.38 % in 873 seconds + 3.41 % in 883 seconds + 3.46 % in 893 seconds + 3.51 % in 903 seconds + 3.56 % in 913 seconds + 3.59 % in 923 seconds + 3.62 % in 933 seconds + 3.68 % in 943 seconds + 3.70 % in 953 seconds + 3.72 % in 964 seconds + 3.78 % in 974 seconds + 3.79 % in 984 seconds + 3.82 % in 997 seconds + 3.86 % in 1007 seconds + 3.88 % in 1017 seconds + 3.91 % in 1027 seconds + 3.94 % in 1037 seconds + 3.99 % in 1047 seconds + 4.02 % in 1058 seconds + 4.07 % in 1068 seconds + 4.10 % in 1078 seconds + 4.13 % in 1088 seconds + 4.16 % in 1098 seconds + 4.23 % in 1108 seconds + 4.26 % in 1118 seconds + 4.30 % in 1128 seconds + 4.33 % in 1138 seconds + 4.40 % in 1148 seconds + 4.43 % in 1158 seconds + 4.48 % in 1169 seconds + 4.52 % in 1179 seconds + 4.56 % in 1189 seconds + 4.62 % in 1199 seconds + 4.64 % in 1209 seconds + 4.66 % in 1219 seconds + 4.69 % in 1229 seconds + 4.74 % in 1239 seconds + 4.78 % in 1249 seconds + 4.81 % in 1259 seconds + 4.84 % in 1269 seconds + 4.88 % in 1279 seconds + 4.92 % in 1290 seconds + 4.94 % in 1300 seconds + 4.99 % in 1310 seconds + 5.04 % in 1320 seconds + 5.08 % in 1331 seconds + 5.12 % in 1341 seconds + 5.16 % in 1351 seconds + 5.18 % in 1362 seconds + 5.20 % in 1372 seconds + 5.23 % in 1382 seconds + 5.27 % in 1392 seconds + 5.29 % in 1402 seconds + 5.31 % in 1413 seconds + 5.34 % in 1423 seconds + 5.37 % in 1433 seconds + 5.39 % in 1443 seconds + 5.42 % in 1453 seconds + 5.45 % in 1463 seconds + 5.49 % in 1473 seconds + 5.54 % in 1483 seconds + 5.59 % in 1493 seconds + 5.61 % in 1504 seconds + 5.66 % in 1514 seconds + 5.70 % in 1524 seconds + 5.75 % in 1534 seconds + 5.78 % in 1544 seconds + 5.82 % in 1554 seconds + 5.88 % in 1565 seconds + 5.92 % in 1575 seconds + 5.94 % in 1585 seconds + 5.96 % in 1595 seconds + 6.00 % in 1605 seconds + 6.03 % in 1615 seconds + 6.06 % in 1626 seconds + 6.12 % in 1636 seconds + 6.14 % in 1646 seconds + 6.17 % in 1656 seconds + 6.18 % in 1666 seconds + 6.22 % in 1676 seconds + 6.27 % in 1686 seconds + 6.29 % in 1697 seconds + 6.33 % in 1707 seconds + 6.35 % in 1717 seconds + 6.38 % in 1727 seconds + 6.40 % in 1737 seconds + 6.44 % in 1747 seconds + 6.47 % in 1757 seconds + 6.49 % in 1767 seconds + 6.50 % in 1778 seconds + 6.55 % in 1790 seconds + 6.58 % in 1803 seconds + 6.61 % in 1813 seconds + 6.62 % in 1824 seconds + 6.64 % in 1834 seconds + 6.67 % in 1844 seconds + 6.70 % in 1854 seconds + 6.77 % in 1864 seconds + 6.80 % in 1876 seconds + 6.83 % in 1887 seconds + 6.86 % in 1898 seconds + 6.89 % in 1908 seconds + 6.91 % in 1918 seconds + 6.95 % in 1929 seconds + 6.98 % in 1939 seconds + 7.00 % in 1949 seconds + 7.03 % in 1959 seconds + 7.05 % in 1969 seconds + 7.07 % in 1979 seconds + 7.10 % in 1989 seconds + 7.13 % in 2000 seconds + 7.15 % in 2010 seconds + 7.19 % in 2021 seconds + 7.23 % in 2031 seconds + 7.26 % in 2042 seconds + 7.30 % in 2052 seconds + 7.34 % in 2062 seconds + 7.36 % in 2072 seconds + 7.40 % in 2082 seconds + 7.42 % in 2093 seconds + 7.44 % in 2104 seconds + 7.49 % in 2114 seconds + 7.52 % in 2124 seconds + 7.55 % in 2134 seconds + 7.58 % in 2144 seconds + 7.61 % in 2154 seconds + 7.64 % in 2164 seconds + 7.67 % in 2174 seconds + 7.69 % in 2184 seconds + 7.73 % in 2196 seconds + 7.75 % in 2206 seconds + 7.77 % in 2216 seconds + 7.81 % in 2226 seconds + 7.85 % in 2237 seconds + 7.88 % in 2247 seconds + 7.91 % in 2257 seconds + 7.93 % in 2267 seconds + 7.95 % in 2277 seconds + 7.98 % in 2287 seconds + 7.99 % in 2297 seconds + 8.01 % in 2307 seconds + 8.04 % in 2317 seconds + 8.06 % in 2327 seconds + 8.08 % in 2338 seconds + 8.11 % in 2348 seconds + 8.14 % in 2358 seconds + 8.17 % in 2368 seconds + 8.20 % in 2378 seconds + 8.24 % in 2388 seconds + 8.26 % in 2399 seconds + 8.29 % in 2410 seconds + 8.32 % in 2420 seconds + 8.34 % in 2430 seconds + 8.36 % in 2440 seconds + 8.39 % in 2450 seconds + 8.42 % in 2460 seconds + 8.45 % in 2470 seconds + 8.47 % in 2482 seconds + 8.49 % in 2492 seconds + 8.51 % in 2502 seconds + 8.53 % in 2512 seconds + 8.57 % in 2523 seconds + 8.60 % in 2533 seconds + 8.63 % in 2543 seconds + 8.66 % in 2553 seconds + 8.70 % in 2563 seconds + 8.72 % in 2574 seconds + 8.75 % in 2584 seconds + 8.77 % in 2595 seconds + 8.79 % in 2605 seconds + 8.82 % in 2615 seconds + 8.85 % in 2625 seconds + 8.86 % in 2636 seconds + 8.87 % in 2646 seconds + 8.90 % in 2656 seconds + 8.92 % in 2666 seconds + 8.95 % in 2676 seconds + 8.97 % in 2687 seconds + 9.00 % in 2700 seconds + 9.02 % in 2710 seconds + 9.04 % in 2720 seconds + 9.07 % in 2731 seconds + 9.10 % in 2741 seconds + 9.13 % in 2751 seconds + 9.16 % in 2761 seconds + 9.19 % in 2772 seconds + 9.21 % in 2782 seconds + 9.23 % in 2792 seconds + 9.25 % in 2802 seconds + 9.28 % in 2812 seconds + 9.30 % in 2822 seconds + 9.34 % in 2833 seconds + 9.38 % in 2843 seconds + 9.39 % in 2853 seconds + 9.43 % in 2863 seconds + 9.46 % in 2873 seconds + 9.49 % in 2883 seconds + 9.51 % in 2893 seconds + 9.53 % in 2903 seconds + 9.55 % in 2914 seconds + 9.58 % in 2924 seconds + 9.60 % in 2935 seconds + 9.62 % in 2945 seconds + 9.64 % in 2955 seconds + 9.67 % in 2965 seconds + 9.70 % in 2975 seconds + 9.72 % in 2995 seconds + 9.77 % in 3005 seconds + 9.78 % in 3015 seconds + 9.79 % in 3028 seconds + 9.80 % in 3040 seconds + 9.81 % in 3062 seconds + 9.82 % in 3074 seconds + 9.83 % in 3088 seconds + 9.83 % in 3112 seconds + 0.75 % in 5 seconds + 3.01 % in 17 seconds + 3.76 % in 27 seconds + 5.26 % in 46 seconds + 9.02 % in 58 seconds +12.03 % in 68 seconds +15.79 % in 78 seconds +21.05 % in 88 seconds +27.82 % in 98 seconds +35.34 % in 109 seconds +42.11 % in 119 seconds +50.38 % in 129 seconds +58.65 % in 139 seconds +66.17 % in 149 seconds +74.44 % in 159 seconds +82.71 % in 169 seconds +89.47 % in 179 seconds +96.24 % in 189 seconds + 0.75 % in 5 seconds + 3.01 % in 18 seconds + 3.76 % in 28 seconds + 5.26 % in 47 seconds + 8.27 % in 57 seconds +11.28 % in 67 seconds +15.79 % in 79 seconds +21.05 % in 90 seconds +28.57 % in 100 seconds +35.34 % in 110 seconds +42.11 % in 121 seconds +51.13 % in 132 seconds +59.40 % in 142 seconds +66.92 % in 152 seconds +75.19 % in 162 seconds +82.71 % in 172 seconds +90.23 % in 182 seconds +96.99 % in 192 seconds + 0.75 % in 5 seconds + 3.01 % in 18 seconds + 3.76 % in 28 seconds + 4.51 % in 38 seconds + 5.26 % in 48 seconds + 8.27 % in 58 seconds +11.28 % in 68 seconds +15.04 % in 78 seconds +20.30 % in 88 seconds +26.32 % in 98 seconds +33.08 % in 108 seconds +40.60 % in 118 seconds +47.37 % in 128 seconds +55.64 % in 138 seconds +63.91 % in 148 seconds +72.18 % in 158 seconds +80.45 % in 169 seconds +87.97 % in 179 seconds +94.74 % in 189 seconds + 0.75 % in 5 seconds + 3.01 % in 17 seconds + 3.76 % in 27 seconds + 4.51 % in 38 seconds + 5.26 % in 48 seconds + 9.02 % in 58 seconds +12.03 % in 70 seconds +16.54 % in 81 seconds +21.80 % in 91 seconds +29.32 % in 102 seconds +36.09 % in 113 seconds +44.36 % in 124 seconds +52.63 % in 134 seconds +60.90 % in 145 seconds +69.17 % in 155 seconds +76.69 % in 165 seconds +84.96 % in 175 seconds +92.48 % in 186 seconds + 0.75 % in 5 seconds + 3.01 % in 18 seconds + 3.76 % in 28 seconds + 5.26 % in 47 seconds + 8.27 % in 57 seconds +11.28 % in 67 seconds +15.04 % in 77 seconds +20.30 % in 88 seconds +26.32 % in 98 seconds +33.08 % in 108 seconds +41.35 % in 119 seconds +48.87 % in 129 seconds +57.14 % in 139 seconds +64.66 % in 149 seconds +72.93 % in 159 seconds +80.45 % in 169 seconds +87.97 % in 179 seconds +94.74 % in 189 seconds + 0.75 % in 4 seconds + 3.01 % in 17 seconds + 3.76 % in 27 seconds + 4.51 % in 37 seconds + 5.26 % in 47 seconds + 8.27 % in 57 seconds +11.28 % in 67 seconds +15.04 % in 77 seconds +20.30 % in 88 seconds +27.07 % in 99 seconds +33.83 % in 109 seconds +41.35 % in 119 seconds +48.87 % in 129 seconds +57.14 % in 139 seconds +64.66 % in 149 seconds +72.18 % in 159 seconds +80.45 % in 170 seconds +88.72 % in 180 seconds +95.49 % in 190 seconds + 0.75 % in 5 seconds + 3.01 % in 18 seconds + 3.76 % in 28 seconds + 4.51 % in 38 seconds + 5.26 % in 48 seconds + 9.02 % in 60 seconds +12.03 % in 70 seconds +16.54 % in 81 seconds +21.80 % in 91 seconds +29.32 % in 102 seconds +36.09 % in 112 seconds +43.61 % in 122 seconds +51.13 % in 132 seconds +58.65 % in 142 seconds +66.92 % in 152 seconds +74.44 % in 162 seconds +82.71 % in 172 seconds +90.23 % in 182 seconds +96.99 % in 192 seconds + 0.75 % in 4 seconds + 3.01 % in 17 seconds + 4.51 % in 36 seconds + 5.26 % in 46 seconds + 9.02 % in 58 seconds +12.03 % in 68 seconds +16.54 % in 79 seconds 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in 7868 seconds +66.76 % in 7883 seconds +66.86 % in 7902 seconds +67.05 % in 7913 seconds +67.43 % in 7924 seconds +67.81 % in 7935 seconds +68.19 % in 7947 seconds +68.57 % in 7959 seconds +68.76 % in 7974 seconds +68.86 % in 7988 seconds +68.95 % in 8003 seconds +69.05 % in 8021 seconds +69.14 % in 8037 seconds +69.52 % in 8049 seconds +69.90 % in 8061 seconds +70.29 % in 8073 seconds +70.67 % in 8085 seconds +71.05 % in 8098 seconds +71.14 % in 8110 seconds +71.24 % in 8125 seconds +71.33 % in 8140 seconds +71.43 % in 8158 seconds +71.52 % in 8170 seconds +71.90 % in 8181 seconds +72.29 % in 8192 seconds +72.67 % in 8203 seconds +72.95 % in 8213 seconds +73.33 % in 8225 seconds +73.43 % in 8238 seconds +73.52 % in 8250 seconds +73.62 % in 8265 seconds +73.71 % in 8284 seconds +73.81 % in 8297 seconds +74.10 % in 8307 seconds +74.48 % in 8318 seconds +74.86 % in 8330 seconds +75.24 % in 8343 seconds +75.52 % in 8360 seconds +75.62 % in 8374 seconds +75.71 % in 8392 seconds +75.81 % in 8410 seconds +76.00 % in 8421 seconds +76.38 % in 8432 seconds +76.76 % in 8444 seconds +77.14 % in 8456 seconds +77.43 % in 8466 seconds +77.71 % in 8477 seconds +77.90 % in 8500 seconds +78.00 % in 8517 seconds diff --git a/triazine/cc-pvdz/triazine.fci.out b/triazine/cc-pvdz/triazine.fci.out index f422ee1..cfc0a7c 100644 --- a/triazine/cc-pvdz/triazine.fci.out +++ b/triazine/cc-pvdz/triazine.fci.out @@ -3816,3 +3816,446 @@ Iter Energy S^2 Residual 60 -279.5904561282 0.443E-03 0.8857250549 0.0248235249 5057.5087 61 -279.5903882523 0.441E-03 0.8852495906 0.0248113428 5070.0314 62 -279.5903965117 0.434E-03 0.8854318422 0.0248098372 5071.5981 + 63 -279.5904099948 0.427E-03 0.8855838533 0.0248119743 5188.3921 + 64 -279.5904030165 0.420E-03 0.8857099680 0.0248082711 5250.5363 + 67 -279.5903362655 0.408E-03 0.8852843071 0.0247983603 5318.7794 + 69 -279.5903601717 0.397E-03 0.8851460330 0.0248069730 5458.8682 + 71 -279.5901100375 0.375E-03 0.8837171308 0.0247592856 5561.8943 + 74 -279.5902071143 0.373E-03 0.8840525684 0.0247817843 5657.5983 + 76 -279.5902507450 0.364E-03 0.8841512712 0.0247942412 5715.9278 + 77 -279.5902516126 0.359E-03 0.8843193069 0.0247902043 5780.4784 + 78 -279.5902972859 0.358E-03 0.8845316026 0.0247990703 5864.4625 + 79 -279.5903423833 0.356E-03 0.8848187175 0.0248064645 5901.3154 + 80 -279.5904033864 0.357E-03 0.8850393489 0.0248220899 5961.2052 + 81 -279.5904288576 0.353E-03 0.8851425490 0.0248279297 5975.7003 + 82 -279.5904328915 0.349E-03 0.8852527754 0.0248255077 6018.4071 + 83 -279.5904038899 0.346E-03 0.8851406584 0.0248186708 6058.0274 + 84 -279.5903962049 0.342E-03 0.8850635919 0.0248182038 6117.7594 + 85 -279.5904373522 0.331E-03 0.8851317410 0.0248325614 6157.2906 + 86 -279.5904310604 0.327E-03 0.8850545309 0.0248321718 6223.7393 + 87 -279.5904763725 0.326E-03 0.8856213340 0.0248345510 6292.8973 + 88 -279.5905073591 0.324E-03 0.8857770333 0.0248405096 6325.9505 + 89 -279.5905412923 0.322E-03 0.8860284040 0.0248448397 6339.4933 + 91 -279.5904895157 0.317E-03 0.8856279094 0.0248369145 6504.6145 + 93 -279.5905068264 0.313E-03 0.8857809200 0.0248397289 6553.4415 + 95 -279.5904583635 0.309E-03 0.8854513196 0.0248323964 6567.3694 + 96 -279.5904306425 0.307E-03 0.8852184313 0.0248287072 6629.6414 + 97 -279.5904149214 0.304E-03 0.8852568621 0.0248240133 6735.0283 + 100 -279.5905295573 0.313E-03 0.8862643130 0.0248344427 6745.3856 + 101 -279.5904811733 0.314E-03 0.8858907912 0.0248269395 6774.4433 + 103 -279.5904632820 0.313E-03 0.8859028587 0.0248219897 6910.9263 + 104 -279.5904405507 0.311E-03 0.8858176568 0.0248166776 6931.4999 + 105 -279.5905476018 0.326E-03 0.8864513826 0.0248359114 6985.7289 + 106 -279.5905628685 0.323E-03 0.8865669158 0.0248378184 6991.6415 + 107 -279.5905377399 0.321E-03 0.8865887114 0.0248292763 7050.4733 + 109 -279.5905412394 0.315E-03 0.8866547654 0.0248293099 7081.5636 + 111 -279.5905014265 0.317E-03 0.8865726150 0.0248203907 7161.0318 + 113 -279.5906012015 0.311E-03 0.8872237161 0.0248341539 7218.4833 + 114 -279.5905923683 0.308E-03 0.8871458261 0.0248336833 7366.9813 + 118 -279.5904700724 0.309E-03 0.8858626380 0.0248252649 7381.0764 + 119 -279.5904855427 0.307E-03 0.8859340003 0.0248280864 7398.7033 + 120 -279.5904789785 0.304E-03 0.8858738249 0.0248274839 7487.6143 + 121 -279.5904990362 0.302E-03 0.8859798397 0.0248312803 7504.5654 + 122 -279.5905062586 0.300E-03 0.8862026357 0.0248284648 7583.2198 + 123 -279.5904872224 0.298E-03 0.8860952270 0.0248242903 7630.5193 + 124 -279.5904940176 0.296E-03 0.8860298604 0.0248274080 7636.4509 + 125 -279.5905039499 0.294E-03 0.8861358345 0.0248279658 7796.9835 + 126 -279.5904790174 0.292E-03 0.8859826632 0.0248238219 7819.2203 + 127 -279.5905318235 0.295E-03 0.8864936034 0.0248297552 7821.3523 + 128 -279.5905659781 0.305E-03 0.8868394861 0.0248324554 7854.8649 + 129 -279.5906068346 0.305E-03 0.8871769656 0.0248369899 7865.8177 + 131 -279.5906316159 0.301E-03 0.8872925572 0.0248414161 7982.5084 + 133 -279.5906622253 0.297E-03 0.8876323509 0.0248436086 8005.6747 + 134 -279.5906390081 0.296E-03 0.8874430037 0.0248400692 8016.1020 + 135 -279.5906283561 0.294E-03 0.8874201808 0.0248371990 8080.0663 + 136 -279.5906073800 0.293E-03 0.8873093445 0.0248327823 8139.6093 + 137 -279.5906735376 0.282E-03 0.8877770548 0.0248419342 8173.6674 + 138 -279.5906700565 0.280E-03 0.8878410060 0.0248398866 8263.9753 + 139 -279.5907122320 0.281E-03 0.8880960058 0.0248477198 8268.6326 + 142 -279.5907414823 0.276E-03 0.8884208245 0.0248506655 8324.2250 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 9.261509 GB ] [ VIRT MEM : 13.679802 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19434.544388 s ] [ CPU TIME: 1368875.668091 s ] <<<<< .. + +* Number of generators 5242764 + +.. >>>>> [ RES MEM : 9.261509 GB ] [ VIRT MEM : 13.679802 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19434.555973 s ] [ CPU TIME: 1368875.679589 s ] <<<<< .. + +* Number of selectors 5242764 +* Number of comb teeth 100 +* pt2_n_tasks_max 525 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8398845704480725 + +Summary at N_det = 5242880 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -279.44798583 +# PT2 -0.14275566 0.00027596 +# rPT2 -0.13929411 0.00026927 +# +# E+PT2 -279.59074148 0.00027596 +# E+rPT2 -279.58727993 0.00026927 +# ============ ============================= + + N_det = 5242880 + N_states = 1 + + * State 1 + < S^2 > = 4.199707323998547E-003 + E = -279.447985825390 + Variance = 0.888420824519280 + PT norm = 0.157640938466732 + PT2 = -0.142755656941959 + rPT2 = -0.139294105717347 + E+PT2 = -279.590741482332 +/- 2.759646714811254E-004 + E+rPT2 = -279.587279931107 +/- 2.692730568230576E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.107726554265 + Ven = -1076.24924325676 + Vee = 305.712711953089 + Vecp = 0.000000000000000E+000 + T = 278.980818924015 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1401 -279.69602202 + -0.1413 -279.63541130 + -0.1428 -279.68286650 + -0.1496 -279.64699672 + -0.1753 -279.63127125 + -0.2261 -279.62275454 + -0.2901 -279.62045059 + =========== =================== + +* Number of unique beta determinants 1175131 +* Number of unique alpha determinants 1204721 + +.. >>>>> [ RES MEM : 10.120934 GB ] [ VIRT MEM : 16.633240 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20217.579968 s ] [ CPU TIME: 1423296.370860 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 10485760 +* Number of threads for diagonalization 72 +* Memory(Gb) 17.46530739217997 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -279.4479858257 0.004200 0.293E-03 + 2 -279.4494263543 0.004731 0.797E-05 + 3 -279.4494361621 0.004751 0.126E-05 + 4 -279.4494382917 0.004782 0.172E-06 + 5 -279.4494389007 0.004812 0.498E-07 + 6 -279.4494390156 0.004815 0.825E-08 + 7 -279.4494390332 0.004814 0.111E-08 + 8 -279.4494390364 0.004813 0.208E-09 + 9 -279.4494390369 0.004813 0.252E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 19.718079 GB ] [ VIRT MEM : 28.580013 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27150.174604 s ] [ CPU TIME: 1904820.759565 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 10.030693 GB ] [ VIRT MEM : 16.546795 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27151.140585 s ] [ CPU TIME: 1904827.873465 s ] <<<<< .. + +* Energy of state 1 -279.4494390369341 +* S^2 of state 1 0.4812783435792697E-02 +* Saved determinants 10485760 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 8.776627 GB ] [ VIRT MEM : 13.203777 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27292.763821 s ] [ CPU TIME: 1906602.303995 s ] <<<<< .. + +* Number of generators 10485500 + +.. >>>>> [ RES MEM : 8.776627 GB ] [ VIRT MEM : 13.203777 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27292.786938 s ] [ CPU TIME: 1906603.964815 s ] <<<<< .. + +* Number of selectors 10485500 +* Number of comb teeth 100 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -279.4494390369341 + +.. >>>>> [ RES MEM : 9.832813 GB ] [ VIRT MEM : 14.261723 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27299.729621 s ] [ CPU TIME: 1906953.271578 s ] <<<<< .. + +* Number of generators 10485500 + +.. >>>>> [ RES MEM : 9.832813 GB ] [ VIRT MEM : 14.261723 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27299.751631 s ] [ CPU TIME: 1906953.293509 s ] <<<<< .. + +* Number of selectors 10485500 +* Number of comb teeth 100 +* pt2_n_tasks_max 870 +* Number of tasks 13086525 +* Number of fragmented tasks 41803 +* Number of threads for PT2 72 +* Memory (Gb) 29.10717247799039 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -279.5871693678 0.234E-02 0.8517700582 0.0241968833 1421.9964 + 4 -279.5883287533 0.201E-02 0.8631097220 0.0243080103 1697.6625 + 5 -279.5881088484 0.156E-02 0.8576287639 0.0243528578 2027.2470 + 6 -279.5887309833 0.142E-02 0.8612656396 0.0244378374 2367.7184 + 7 -279.5896287571 0.151E-02 0.8715449663 0.0244711940 2598.1935 + 8 -279.5903041081 0.148E-02 0.8778890808 0.0245401810 2936.5985 + 9 -279.5903712737 0.130E-02 0.8774783735 0.0245597085 3128.9125 + 10 -279.5903840659 0.116E-02 0.8768397026 0.0245752570 3294.7073 + 11 -279.5901567709 0.107E-02 0.8759256936 0.0245079634 3390.5689 + 12 -279.5904657196 0.103E-02 0.8782579977 0.0245364910 3708.1787 + 13 -279.5903120543 0.957E-03 0.8786083401 0.0244786984 3916.1925 + 14 -279.5910261285 0.115E-02 0.8839377242 0.0245659128 4151.1316 + 15 -279.5908475996 0.108E-02 0.8826090624 0.0245383457 4435.7256 + 16 -279.5908231365 0.101E-02 0.8822360078 0.0245405714 4456.6725 + 17 -279.5909132271 0.952E-03 0.8843541926 0.0245101477 4568.0970 + 18 -279.5909875082 0.900E-03 0.8851707967 0.0245156899 4881.9294 + 19 -279.5911070639 0.859E-03 0.8851983461 0.0245600896 5102.5282 + 20 -279.5909886652 0.779E-03 0.8847600584 0.0245333949 5383.3534 + 21 -279.5909852674 0.741E-03 0.8843305373 0.0245414235 5421.9166 + 22 -279.5907672209 0.739E-03 0.8822589899 0.0245252269 5687.3834 + 23 -279.5910094687 0.747E-03 0.8824539086 0.0246030987 5769.8008 + 24 -279.5911216334 0.724E-03 0.8834694945 0.0246174401 6048.9235 + 25 -279.5910589024 0.697E-03 0.8827404872 0.0246098710 6138.5844 + 26 -279.5914210921 0.763E-03 0.8852042198 0.0246657423 6240.5197 + 27 -279.5913301134 0.740E-03 0.8841465887 0.0246598914 6523.8940 + 28 -279.5915931267 0.760E-03 0.8848793956 0.0247325486 6752.5026 + 29 -279.5916481934 0.717E-03 0.8851116585 0.0247473071 6990.1655 + 30 -279.5914608220 0.718E-03 0.8835188437 0.0247265511 7243.9369 + 31 -279.5913714593 0.700E-03 0.8827537269 0.0247185312 7443.2373 + 32 -279.5912544052 0.688E-03 0.8817399370 0.0247037517 7617.9191 + 33 -279.5913241967 0.670E-03 0.8818303328 0.0247254178 7835.7108 + 34 -279.5911929270 0.663E-03 0.8804437968 0.0247184834 8066.0955 + 35 -279.5913462332 0.662E-03 0.8812816381 0.0247465846 8252.6695 + 36 -279.5912837372 0.647E-03 0.8810677140 0.0247332851 8443.2279 + 37 -279.5911486456 0.615E-03 0.8802234678 0.0247082742 8599.3466 + 38 -279.5910959828 0.601E-03 0.8797762311 0.0247042927 8626.1365 + 39 -279.5911372601 0.586E-03 0.8802930319 0.0247103993 8815.6394 + 40 -279.5911158778 0.572E-03 0.8802983960 0.0246999412 8905.5388 + 41 -279.5911767587 0.561E-03 0.8806015653 0.0247136560 9221.3987 + 42 -279.5911595248 0.548E-03 0.8807926325 0.0247030723 9416.1015 + 43 -279.5912356613 0.540E-03 0.8817760909 0.0247086258 9645.7829 + 44 -279.5911816590 0.530E-03 0.8813901631 0.0246965797 9653.2992 + 45 -279.5910751738 0.540E-03 0.8805036584 0.0246846416 9829.0211 + 46 -279.5910168872 0.531E-03 0.8798713173 0.0246829924 9900.3626 + 47 -279.5907783879 0.572E-03 0.8781171916 0.0246511015 10093.4968 + 48 -279.5908326273 0.563E-03 0.8788631703 0.0246557972 10213.4968 + 49 -279.5909473807 0.563E-03 0.8795719524 0.0246756241 10323.0526 + 50 -279.5911733355 0.596E-03 0.8809750922 0.0247129755 10530.4045 + 51 -279.5912583254 0.591E-03 0.8820346702 0.0247168883 10653.3252 + 52 -279.5913351092 0.572E-03 0.8824486333 0.0247303789 10773.1765 + 53 -279.5912025144 0.577E-03 0.8816737848 0.0247085024 10819.8201 + 54 -279.5911508797 0.568E-03 0.8810844072 0.0247088070 11068.5684 + 55 -279.5910463560 0.567E-03 0.8806258035 0.0246841103 11187.5651 + 56 -279.5909268615 0.570E-03 0.8797133519 0.0246716256 11254.9677 + 58 -279.5910634280 0.562E-03 0.8809012770 0.0246881092 11402.0744 + 59 -279.5910525675 0.553E-03 0.8807223859 0.0246895820 11418.5176 + 60 -279.5911690377 0.556E-03 0.8814840602 0.0247087691 11602.7763 + 61 -279.5911416207 0.547E-03 0.8812688807 0.0247037370 11702.7306 + 62 -279.5911993639 0.535E-03 0.8814773799 0.0247194936 11812.9413 + 63 -279.5912779516 0.532E-03 0.8820246301 0.0247285097 12012.8784 + 65 -279.5912355802 0.517E-03 0.8817701292 0.0247242610 12039.5891 + 67 -279.5911539270 0.506E-03 0.8811871544 0.0247098750 12155.0311 + 68 -279.5912280819 0.504E-03 0.8817359143 0.0247204271 12322.2315 + 69 -279.5912506932 0.497E-03 0.8817454801 0.0247292340 12428.9387 + 71 -279.5912298821 0.486E-03 0.8814988662 0.0247283147 12671.8035 + 72 -279.5912620838 0.480E-03 0.8819731544 0.0247285818 12728.0841 + 73 -279.5912110301 0.474E-03 0.8818115537 0.0247102926 12767.6635 + 74 -279.5913230913 0.481E-03 0.8825590477 0.0247261240 12963.4824 + 76 -279.5913972465 0.481E-03 0.8832446620 0.0247321775 13040.5084 + 77 -279.5914092753 0.475E-03 0.8834317667 0.0247303051 13273.7832 + 78 -279.5913788431 0.469E-03 0.8831568917 0.0247271470 13390.9084 + 79 -279.5912906631 0.472E-03 0.8825018668 0.0247142633 13471.3146 + 80 -279.5912350361 0.469E-03 0.8819541658 0.0247099653 13634.2855 + 81 -279.5911771777 0.467E-03 0.8814264716 0.0247034255 13742.5395 + 82 -279.5911774130 0.453E-03 0.8815472910 0.0246984168 13799.3965 + 84 -279.5911551093 0.444E-03 0.8813962726 0.0246946277 13928.0225 + 85 -279.5911500960 0.439E-03 0.8814383665 0.0246924822 14028.4567 + 86 -279.5911794556 0.435E-03 0.8816167649 0.0246974200 14233.2326 + 87 -279.5912202983 0.432E-03 0.8819075368 0.0247025155 14376.7985 + 88 -279.5911928419 0.428E-03 0.8817521576 0.0246965272 14404.6348 + 89 -279.5912080660 0.423E-03 0.8820172248 0.0246943952 14438.6634 + 90 -279.5912403027 0.420E-03 0.8822451738 0.0246985173 14451.5415 + 91 -279.5913046744 0.420E-03 0.8826458108 0.0247100296 14721.5030 + 92 -279.5913500636 0.418E-03 0.8830438385 0.0247138415 14792.4410 + 93 -279.5913305038 0.414E-03 0.8830397331 0.0247075321 14921.3262 + 94 -279.5913875821 0.413E-03 0.8836778469 0.0247108397 14937.8245 + 95 -279.5914566770 0.415E-03 0.8840352958 0.0247239414 14969.3125 + 96 -279.5914899700 0.412E-03 0.8844072818 0.0247250513 15146.8546 + 97 -279.5915084822 0.404E-03 0.8843450780 0.0247347560 15313.9359 + 100 -279.5915622834 0.400E-03 0.8846684803 0.0247445261 15448.8605 + 103 -279.5915258051 0.391E-03 0.8846148873 0.0247353737 15641.6118 + 104 -279.5915211648 0.387E-03 0.8846556388 0.0247329407 15775.9998 + 105 -279.5915039213 0.384E-03 0.8845202954 0.0247308150 15941.6516 + 107 -279.5914087968 0.389E-03 0.8837632610 0.0247181250 16056.0924 + 109 -279.5914007595 0.383E-03 0.8836569581 0.0247177327 16141.1475 + 110 -279.5913659352 0.381E-03 0.8832698640 0.0247156049 16166.3108 + 111 -279.5913299129 0.379E-03 0.8829888474 0.0247108260 16294.7949 + 112 -279.5912498385 0.378E-03 0.8824573707 0.0246962774 16350.9265 + 113 -279.5912856122 0.376E-03 0.8827348716 0.0247001599 16494.4480 + 114 -279.5913317615 0.375E-03 0.8829573231 0.0247082198 16655.8826 + 115 -279.5913873718 0.376E-03 0.8832628177 0.0247184107 16709.9002 + 117 -279.5912887504 0.376E-03 0.8827446876 0.0246987112 16748.1569 + 118 -279.5912953870 0.373E-03 0.8828546853 0.0246977343 16854.8902 + 120 -279.5912631120 0.371E-03 0.8827251668 0.0246897972 17082.5255 + 122 -279.5912293856 0.368E-03 0.8823409988 0.0246881718 17133.6155 + 123 -279.5912145208 0.365E-03 0.8822560745 0.0246852108 17332.2574 + 124 -279.5911774973 0.364E-03 0.8819716771 0.0246808577 17416.2249 + 125 -279.5911716494 0.361E-03 0.8819386065 0.0246789905 17604.7874 + 126 -279.5910937059 0.362E-03 0.8811953356 0.0246731507 17745.7666 + 127 -279.5911079824 0.360E-03 0.8813539506 0.0246729507 17821.1075 + 128 -279.5910968060 0.357E-03 0.8811801704 0.0246736889 17918.0515 + 131 -279.5910133645 0.358E-03 0.8805245350 0.0246626322 18130.7004 + 132 -279.5910215588 0.355E-03 0.8806913287 0.0246618554 18134.6684 + 133 -279.5910099179 0.353E-03 0.8806221353 0.0246602390 18149.3515 + 134 -279.5909985158 0.351E-03 0.8805938131 0.0246574769 18255.3090 + 135 -279.5910075438 0.348E-03 0.8806544527 0.0246582152 18261.7452 + 136 -279.5910408293 0.347E-03 0.8809111415 0.0246621039 18448.8239 + 137 -279.5910836646 0.338E-03 0.8812983909 0.0246655336 18570.6036 + 138 -279.5910958089 0.335E-03 0.8814513734 0.0246661509 18589.0345 + 139 -279.5910905059 0.333E-03 0.8814911177 0.0246641241 18699.5197 + 141 -279.5910763847 0.328E-03 0.8814035217 0.0246617031 18794.2062 + 142 -279.5911112191 0.328E-03 0.8817096958 0.0246661402 18881.0873 + 143 -279.5910832565 0.327E-03 0.8816325168 0.0246601418 18988.4318 + 144 -279.5910596218 0.325E-03 0.8814878591 0.0246554400 19060.7315 + 145 -279.5910558164 0.323E-03 0.8813603795 0.0246569804 19157.0711 + 146 -279.5910638465 0.321E-03 0.8815126415 0.0246560818 19201.8060 + 147 -279.5910906895 0.320E-03 0.8817398032 0.0246587752 19342.6295 + 148 -279.5910886672 0.318E-03 0.8817087634 0.0246585929 19360.7205 + 149 -279.5910949697 0.316E-03 0.8818213703 0.0246580076 19475.8604 + 150 -279.5910747759 0.314E-03 0.8816469261 0.0246555027 19519.0853 + 151 -279.5910636609 0.312E-03 0.8816658724 0.0246518170 19586.7559 + 152 -279.5910571481 0.310E-03 0.8816933738 0.0246490585 19731.7018 + 153 -279.5910940763 0.311E-03 0.8820228375 0.0246536700 19858.6505 + 154 -279.5910729035 0.302E-03 0.8818558503 0.0246505444 19936.2834 + 155 -279.5910753778 0.300E-03 0.8818665915 0.0246510219 20093.8108 + 156 -279.5910651819 0.298E-03 0.8818061629 0.0246489006 20119.4366 + 157 -279.5911036209 0.299E-03 0.8821163767 0.0246536100 20272.1106 + 158 -279.5910830205 0.298E-03 0.8819369538 0.0246511705 20304.6643 + 159 -279.5910686096 0.296E-03 0.8818192291 0.0246494930 20377.2302 + 160 -279.5910914267 0.295E-03 0.8819810875 0.0246526887 20488.2453 + 161 -279.5910710518 0.294E-03 0.8818273099 0.0246493680 20529.0216 + 163 -279.5910790606 0.291E-03 0.8819571929 0.0246502796 20638.3567 + 165 -279.5911220371 0.291E-03 0.8823317204 0.0246550109 20725.1791 + 167 -279.5911101601 0.290E-03 0.8822763901 0.0246521452 20859.6630 + 168 -279.5911879351 0.283E-03 0.8828229704 0.0246623103 20950.5597 + 169 -279.5911741274 0.282E-03 0.8826218300 0.0246626980 21063.4680 + 170 -279.5911951836 0.281E-03 0.8827172557 0.0246667369 21073.9594 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 12.499798 GB ] [ VIRT MEM : 17.267914 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48412.720305 s ] [ CPU TIME: 3406749.094321 s ] <<<<< .. + +* Number of generators 10485500 + +.. >>>>> [ RES MEM : 12.499798 GB ] [ VIRT MEM : 17.267914 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48412.753652 s ] [ CPU TIME: 3406749.116593 s ] <<<<< .. + +* Number of selectors 10485500 +* Number of comb teeth 100 +* pt2_n_tasks_max 870 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +Summary at N_det = 10485760 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -279.44943904 +# PT2 -0.14175615 0.00028081 +# rPT2 -0.13834366 0.00027405 +# +# E+PT2 -279.59119518 0.00028081 +# E+rPT2 -279.58778270 0.00027405 +# ============ ============================= + + N_det = 10485760 + N_states = 1 + + * State 1 + < S^2 > = 4.812783435792697E-003 + E = -279.449439036934 + Variance = 0.882717255682393 + PT norm = 0.157056476678707 + PT2 = -0.141756146673959 + rPT2 = -0.138343660015184 + E+PT2 = -279.591195183608 +/- 2.808116678057141E-004 + E+rPT2 = -279.587782696949 +/- 2.740517064742360E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.107726554265 + Ven = -1076.25011141367 + Vee = 305.709150685457 + Vecp = 0.000000000000000E+000 + T = 278.983795137016 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1393 -279.66096359 + -0.1401 -279.67682937 + -0.1413 -279.64820764 + -0.1428 -279.67704997 + -0.1496 -279.64920073 + -0.1753 -279.63230424 + -0.2261 -279.62344443 + =========== =================== + +Wall time: 13:27:24 + diff --git a/triazine/cc-pvdz/triazine.natorb.out b/triazine/cc-pvdz/triazine.natorb.out new file mode 100644 index 0000000..95ff177 --- /dev/null +++ b/triazine/cc-pvdz/triazine.natorb.out @@ -0,0 +1,226 @@ +Date: 16/11/2020 22:42:25 +=============== +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 : triazine + + +Task server running : tcp://172.28.0.179:41279 +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.008995 GB ] [ VIRT MEM : 0.137955 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.997503 s ] [ CPU TIME: 0.024289 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.009193 GB ] [ VIRT MEM : 0.137955 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.999296 s ] [ CPU TIME: 0.024940 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.009193 GB ] [ VIRT MEM : 0.137955 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.022192 s ] [ CPU TIME: 0.025929 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.009193 GB ] [ VIRT MEM : 0.137955 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.022769 s ] [ CPU TIME: 0.026380 s ] <<<<< .. + +* mo_num 99 + Read mo_occ +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011021 GB ] [ VIRT MEM : 4.857151 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.103879 s ] [ CPU TIME: 1.377754 s ] <<<<< .. + +* Number of virtual MOs 0 + Virtual MOs: + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011021 GB ] [ VIRT MEM : 4.857151 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.136159 s ] [ CPU TIME: 3.469582 s ] <<<<< .. + + Read mo_coef + * mo_label Canonical +* Number of determinants 10485760 +* Dimension of the psi arrays 10485760 +* N_int 2 + Read psi_det +* Number of unique beta determinants 1175131 +* Number of unique alpha determinants 1204721 + Read psi_coef 10485760 1 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 2.213055 GB ] [ VIRT MEM : 7.145599 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 159.723897 s ] [ CPU TIME: 3848.718680 s ] <<<<< .. + +* Number of active MOs 93 +* Number of core MOs 6 +* Number of inactive MOs 0 + Core MOs: + 1 2 3 4 5 6 + 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 + Core, Inactive and Active MOs: + 1 2 3 4 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 81 82 83 84 + 85 86 87 88 89 90 + 91 92 93 94 95 96 + 97 98 99 + +.. >>>>> [ RES MEM : 2.213234 GB ] [ VIRT MEM : 7.145599 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 159.738562 s ] [ CPU TIME: 3849.759370 s ] <<<<< .. + +MOs are now **Natural** + +Eigenvalues +----------- + +======== ================ ================ + MO Eigenvalue Cumulative +======== ================ ================ + 1 2.0000000000 2.0000000000 + 2 2.0000000000 4.0000000000 + 3 2.0000000000 6.0000000000 + 4 2.0000000000 8.0000000000 + 5 2.0000000000 10.0000000000 + 6 2.0000000000 12.0000000000 + 7 1.9893601875 13.9893601875 + 8 1.9874116002 15.9767717876 + 9 1.9874099857 17.9641817733 + 10 1.9824631526 19.9466449259 + 11 1.9824490691 21.9290939949 + 12 1.9816045637 23.9106985586 + 13 1.9785268009 25.8892253595 + 14 1.9773329559 27.8665583155 + 15 1.9773241581 29.8438824735 + 16 1.9750838562 31.8189663298 + 17 1.9731380391 33.7921043689 + 18 1.9731128689 35.7652172378 + 19 1.9701993890 37.7354166268 + 20 1.9443916858 39.6798083127 + 21 1.9389132517 41.6187215643 + 22 0.0519265243 41.6706480886 + 23 0.0469445008 41.7175925894 + 24 0.0235162937 41.7411088830 + 25 0.0184267435 41.7595356265 + 26 0.0184122987 41.7779479252 + 27 0.0158030796 41.7937510048 + 28 0.0144376786 41.8081886834 + 29 0.0144265116 41.8226151950 + 30 0.0117982682 41.8344134632 + 31 0.0113985192 41.8458119825 + 32 0.0101737815 41.8559857639 + 33 0.0101715623 41.8661573262 + 34 0.0073889097 41.8735462358 + 35 0.0073842134 41.8809304493 + 36 0.0065227266 41.8874531759 + 37 0.0058924144 41.8933455903 + 38 0.0055995966 41.8989451869 + 39 0.0050219948 41.9039671817 + 40 0.0045485621 41.9085157438 + 41 0.0044671898 41.9129829336 + 42 0.0044611831 41.9174441167 + 43 0.0043760867 41.9218202034 + 44 0.0042499456 41.9260701490 + 45 0.0042497881 41.9303199371 + 46 0.0040159689 41.9343359060 + 47 0.0040135574 41.9383494634 + 48 0.0040128035 41.9423622669 + 49 0.0040065712 41.9463688381 + 50 0.0039358599 41.9503046980 + 51 0.0034631117 41.9537678097 + 52 0.0034623902 41.9572301999 + 53 0.0030116876 41.9602418875 + 54 0.0029861064 41.9632279939 + 55 0.0020320712 41.9652600651 + 56 0.0020151682 41.9672752333 + 57 0.0019412121 41.9692164455 + 58 0.0019388169 41.9711552623 + 59 0.0018853857 41.9730406480 + 60 0.0017130369 41.9747536849 + 61 0.0017119900 41.9764656749 + 62 0.0016685546 41.9781342295 + 63 0.0015001139 41.9796343434 + 64 0.0014902650 41.9811246085 + 65 0.0012003673 41.9823249757 + 66 0.0011992987 41.9835242744 + 67 0.0011231555 41.9846474299 + 68 0.0010925574 41.9857399874 + 69 0.0009742286 41.9867142160 + 70 0.0008531920 41.9875674080 + 71 0.0008531663 41.9884205742 + 72 0.0008193798 41.9892399540 + 73 0.0008191512 41.9900591052 + 74 0.0008179779 41.9908770831 + 75 0.0007631689 41.9916402520 + 76 0.0007611528 41.9924014048 + 77 0.0007603145 41.9931617193 + 78 0.0007353832 41.9938971025 + 79 0.0006290275 41.9945261299 + 80 0.0005383051 41.9950644350 + 81 0.0005209648 41.9955853999 + 82 0.0004420401 41.9960274399 + 83 0.0004418864 41.9964693264 + 84 0.0004240704 41.9968933968 + 85 0.0003823209 41.9972757177 + 86 0.0003822917 41.9976580095 + 87 0.0003578273 41.9980158368 + 88 0.0002984196 41.9983142564 + 89 0.0002689700 41.9985832264 + 90 0.0002687273 41.9988519537 + 91 0.0001814589 41.9990334126 + 92 0.0001807373 41.9992141499 + 93 0.0001458429 41.9993599928 + 94 0.0001360524 41.9994960453 + 95 0.0001355769 41.9996316221 + 96 0.0001159217 41.9997475438 + 97 0.0000914253 41.9998389691 + 98 0.0000911168 41.9999300859 + 99 0.0000699141 42.0000000000 +======== ================ ================ + + +.. >>>>> [ RES MEM : 2.218227 GB ] [ VIRT MEM : 7.235775 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 159.767033 s ] [ CPU TIME: 3851.773597 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_md5 ] <<<<< .. + +.. >>>>> [ RES MEM : 2.218227 GB ] [ VIRT MEM : 7.235775 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 159.768049 s ] [ CPU TIME: 3851.845544 s ] <<<<< .. + +* Saved determinants 1 +Wall time: 0:02:51 + diff --git a/triazine/cc-pvdz/triazine.nofci.out b/triazine/cc-pvdz/triazine.nofci.out new file mode 100644 index 0000000..20201c3 --- /dev/null +++ b/triazine/cc-pvdz/triazine.nofci.out @@ -0,0 +1,4517 @@ +Date: 16/11/2020 22:45:17 +=============== +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 : triazine + + +Task server running : tcp://172.28.0.179:41279 +* mo_num 99 +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.010906 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.001027 s ] [ CPU TIME: 0.156279 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.010906 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.093055 s ] [ CPU TIME: 6.167643 s ] <<<<< .. + +* N_int 2 + MO map initialized: 12253725 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011120 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.127825 s ] [ CPU TIME: 8.555128 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011120 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.130084 s ] [ CPU TIME: 8.710519 s ] <<<<< .. + + AO map initialized : 15487395 +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011391 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.135809 s ] [ CPU TIME: 9.089354 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011425 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.139393 s ] [ CPU TIME: 9.326857 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011463 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.144433 s ] [ CPU TIME: 9.626032 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011505 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.148526 s ] [ CPU TIME: 9.872766 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011688 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.152593 s ] [ CPU TIME: 10.144766 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011688 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.153740 s ] [ CPU TIME: 10.223119 s ] <<<<< .. + + Providing the AO integrals +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.013157 GB ] [ VIRT MEM : 5.014397 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.247395 s ] [ CPU TIME: 15.323960 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.013332 GB ] [ VIRT MEM : 5.014397 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.251163 s ] [ CPU TIME: 15.576448 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.013359 GB ] [ VIRT MEM : 5.014397 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.255231 s ] [ CPU TIME: 15.849087 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.013371 GB ] [ VIRT MEM : 5.014397 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.258257 s ] [ CPU TIME: 16.052665 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 -1.118759 -0.645916 +C 6.000000 0.000000 0.000000 1.291831 +C 6.000000 0.000000 1.118759 -0.645916 +N 7.000000 0.000000 -1.188663 0.686275 +N 7.000000 0.000000 1.188663 0.686275 +N 7.000000 0.000000 0.000000 -1.372550 +H 1.000000 0.000000 2.054778 -1.186327 +H 1.000000 0.000000 -2.054778 -1.186327 +H 1.000000 0.000000 0.000000 2.372653 +================ ============ ============ ============ ============ + + Sorting the map + AO integrals provided: + Size of AO map : 93.1132259368896 MB + Number of AO integrals : 8075751 + cpu time : 328.199451000000 s + wall time : 5.20266890525818 s ( x 63.0829016753880 ) + + AO -> MO integrals transformation + --------------------------------- + + Read mo_coef +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.113239 GB ] [ VIRT MEM : 5.168922 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.398999 s ] [ CPU TIME: 338.891199 s ] <<<<< .. + + Buffers : 34.05917 MB / core + 29.52381 % in 4.13986301422119 s 137.994613647461 MB + Molecular integrals provided: + Size of MO map 139.055328369141 MB + Number of MO integrals: 7258482 + cpu time : 343.066932000000 s + wall time : 5.56008219718933 s ( x 61.7017734330300 ) +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.780098 GB ] [ VIRT MEM : 5.901844 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.926453 s ] [ CPU TIME: 682.168967 s ] <<<<< .. + + * mo_label Natural +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.780098 GB ] [ VIRT MEM : 5.901844 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.928492 s ] [ CPU TIME: 682.311819 s ] <<<<< .. + +* Number of determinants 1 +* Dimension of the psi arrays 100000 + Read psi_coef 1 1 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.780884 GB ] [ VIRT MEM : 5.905754 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.960032 s ] [ CPU TIME: 684.517240 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.780884 GB ] [ VIRT MEM : 5.905754 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.960819 s ] [ CPU TIME: 684.572862 s ] <<<<< .. + + Read psi_det +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.783901 GB ] [ VIRT MEM : 5.905754 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.002057 s ] [ CPU TIME: 687.492203 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.783974 GB ] [ VIRT MEM : 5.905754 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.074156 s ] [ CPU TIME: 692.560380 s ] <<<<< .. + +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 0.783974 GB ] [ VIRT MEM : 5.905754 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.074950 s ] [ CPU TIME: 692.616491 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.783974 GB ] [ VIRT MEM : 5.908741 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.076065 s ] [ CPU TIME: 692.694789 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 0.796227 GB ] [ VIRT MEM : 5.932201 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.079049 s ] [ CPU TIME: 692.898123 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.796227 GB ] [ VIRT MEM : 5.932201 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.079823 s ] [ CPU TIME: 692.952734 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 0.796227 GB ] [ VIRT MEM : 5.932201 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.103547 s ] [ CPU TIME: 694.610187 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 0.796227 GB ] [ VIRT MEM : 5.932201 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.104346 s ] [ CPU TIME: 694.666731 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 1.657150 GB ] [ VIRT MEM : 7.821674 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.616819 s ] [ CPU TIME: 725.324063 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 1.657150 GB ] [ VIRT MEM : 7.821674 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.646196 s ] [ CPU TIME: 726.086960 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.659309 GB ] [ VIRT MEM : 7.887894 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.661112 s ] [ CPU TIME: 727.025746 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.659309 GB ] [ VIRT MEM : 7.887894 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.661945 s ] [ CPU TIME: 727.082925 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 1.659546 GB ] [ VIRT MEM : 7.887894 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.684015 s ] [ CPU TIME: 728.149875 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 1.659546 GB ] [ VIRT MEM : 7.887894 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.693000 s ] [ CPU TIME: 728.769101 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 1.659733 GB ] [ VIRT MEM : 7.887894 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.707302 s ] [ CPU TIME: 729.757817 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.659733 GB ] [ VIRT MEM : 7.887894 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.708056 s ] [ CPU TIME: 729.810766 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.659733 GB ] [ VIRT MEM : 7.887894 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.709309 s ] [ CPU TIME: 729.898943 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 1.659733 GB ] [ VIRT MEM : 7.887894 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.710087 s ] [ CPU TIME: 729.954215 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.659733 GB ] [ VIRT MEM : 7.887894 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.710459 s ] [ CPU TIME: 729.980371 s ] <<<<< .. + +* Nuclear repulsion energy 212.1077265542655 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.659733 GB ] [ VIRT MEM : 7.887894 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.711294 s ] [ CPU TIME: 730.039316 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.664829 GB ] [ VIRT MEM : 7.887894 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.719608 s ] [ CPU TIME: 730.627626 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 1.664829 GB ] [ VIRT MEM : 7.887894 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.720375 s ] [ CPU TIME: 730.681986 s ] <<<<< .. + +* Target maximum memory (GB) 2000 +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.664829 GB ] [ VIRT MEM : 7.887894 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.721359 s ] [ CPU TIME: 730.751357 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.665306 GB ] [ VIRT MEM : 7.887894 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.732901 s ] [ CPU TIME: 731.568637 s ] <<<<< .. + +* Energy of state 1 -278.7152761090760 +* S^2 of state 1 0.000000000000000 +* Saved determinants 1 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 1 +* Number of unique alpha determinants 1 +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 1.665413 GB ] [ VIRT MEM : 7.891148 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.836208 s ] [ CPU TIME: 738.873366 s ] <<<<< .. + + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 1.665413 GB ] [ VIRT MEM : 7.891148 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.837094 s ] [ CPU TIME: 738.936780 s ] <<<<< .. + +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 1.665413 GB ] [ VIRT MEM : 7.898045 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.839288 s ] [ CPU TIME: 739.090975 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.665413 GB ] [ VIRT MEM : 7.898045 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.839750 s ] [ CPU TIME: 739.124010 s ] <<<<< .. + +* Number of generators 1 + +.. >>>>> [ RES MEM : 1.665413 GB ] [ VIRT MEM : 7.898045 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.840131 s ] [ CPU TIME: 739.151072 s ] <<<<< .. + +* Number of selectors 1 +* Number of comb teeth 1 +* Number of core MOs 6 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -278.7152761090760 +* Estimated memory/thread (Gb) 0.1490116119384766E-06 +* Number of virtual MOs 0 +* Number of active MOs 93 + 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 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.667568 GB ] [ VIRT MEM : 7.905781 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.871288 s ] [ CPU TIME: 740.693866 s ] <<<<< .. + +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 1.667831 GB ] [ VIRT MEM : 7.905781 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.515174 s ] [ CPU TIME: 753.765974 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.668041 GB ] [ VIRT MEM : 7.905781 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.521804 s ] [ CPU TIME: 754.222732 s ] <<<<< .. + +* Number of generators 1 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Saved determinants 5 +* Number of unique beta determinants 4 +* Number of unique alpha determinants 4 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.668083 GB ] [ VIRT MEM : 7.905788 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.620499 s ] [ CPU TIME: 761.179249 s ] <<<<< .. + +* Number of selectors 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio -0.2792470002117825E-02 + +Summary at N_det = 5 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -278.71527611 +# PT2 -1.12894070 0.00000000 +# rPT2 -0.73375428 0.00000000 +# +# E+PT2 -279.84421681 0.00000000 +# E+rPT2 -279.44903039 0.00000000 +# ============ ============================= + + N_det = 5 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -278.715276109076 + Variance = 2.93003187578323 + PT norm = 0.733881067261316 + PT2 = -1.12894070496729 + rPT2 = -0.733754281471956 + E+PT2 = -279.844216814043 +/- 0.000000000000000E+000 + E+rPT2 = -279.449030390548 +/- 0.000000000000000E+000 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 1.668083 GB ] [ VIRT MEM : 7.905788 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.622267 s ] [ CPU TIME: 761.305906 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 = 212.107726554265 + Ven = -1076.16601772139 + Vee = 306.806397975808 + Vecp = 0.000000000000000E+000 + T = 278.536617082237 + + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.668926 GB ] [ VIRT MEM : 7.905788 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.703630 s ] [ CPU TIME: 767.062550 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.668926 GB ] [ VIRT MEM : 7.905788 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.718924 s ] [ CPU TIME: 768.138351 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.668926 GB ] [ VIRT MEM : 7.905788 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.722524 s ] [ CPU TIME: 768.386164 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.669163 GB ] [ VIRT MEM : 7.905788 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.746765 s ] [ CPU TIME: 770.086007 s ] <<<<< .. + +* Energy of state 1 -278.7444266727392 +* S^2 of state 1 0.2315787412548466E-01 +* Saved determinants 5 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 4 +* Number of unique alpha determinants 4 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.669334 GB ] [ VIRT MEM : 7.905788 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.804985 s ] [ CPU TIME: 774.202465 s ] <<<<< .. + +* Number of generators 5 + +.. >>>>> [ RES MEM : 1.669334 GB ] [ VIRT MEM : 7.905788 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.805378 s ] [ CPU TIME: 774.230893 s ] <<<<< .. + +* Number of selectors 5 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -278.7444266727392 + +.. >>>>> [ RES MEM : 1.672855 GB ] [ VIRT MEM : 7.908775 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.812327 s ] [ CPU TIME: 774.729506 s ] <<<<< .. + +* Number of generators 5 + +.. >>>>> [ RES MEM : 1.672855 GB ] [ VIRT MEM : 7.908775 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.812709 s ] [ CPU TIME: 774.757234 s ] <<<<< .. + +* Number of selectors 5 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 5 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.5348653905093670E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 4 -279.7984829815 0.00 2.8750288444 0.4550068840 0.4210 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.675827 GB ] [ VIRT MEM : 7.911045 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.253358 s ] [ CPU TIME: 790.895142 s ] <<<<< .. + +* Number of generators 5 + +.. >>>>> [ RES MEM : 1.675827 GB ] [ VIRT MEM : 7.911045 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.253741 s ] [ CPU TIME: 790.923249 s ] <<<<< .. + +* Number of selectors 5 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.3606892521450546E-01 + +Summary at N_det = 5 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -278.74442667 +# PT2 -1.05405631 0.00000000 +# rPT2 -0.72443390 0.00000000 +# +# E+PT2 -279.79848298 0.00000000 +# E+rPT2 -279.46886057 0.00000000 +# ============ ============================= + + N_det = 5 + N_states = 1 + + * State 1 + < S^2 > = 2.315787412548466E-002 + E = -278.744426672739 + Variance = 2.87502884438944 + PT norm = 0.674541980879374 + PT2 = -1.05405630872999 + rPT2 = -0.724433898109780 + E+PT2 = -279.798482981469 +/- 0.000000000000000E+000 + E+rPT2 = -279.468860570849 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.107726554265 + Ven = -1076.22602095541 + Vee = 306.784879247955 + Vecp = 0.000000000000000E+000 + T = 278.588988480453 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.7338 -281.01017644 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.675846 GB ] [ VIRT MEM : 7.911045 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.295246 s ] [ CPU TIME: 793.851797 s ] <<<<< .. + +* Energy of state 1 -278.7623916819304 +* S^2 of state 1 0.3853619777879230E-01 +* Saved determinants 10 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 9 +* Number of unique alpha determinants 9 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.676014 GB ] [ VIRT MEM : 7.911045 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.586497 s ] [ CPU TIME: 814.026709 s ] <<<<< .. + +* Number of generators 10 + +.. >>>>> [ RES MEM : 1.676014 GB ] [ VIRT MEM : 7.911045 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.586879 s ] [ CPU TIME: 814.054583 s ] <<<<< .. + +* Number of selectors 10 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -278.7623916819304 + +.. >>>>> [ RES MEM : 1.676014 GB ] [ VIRT MEM : 7.911045 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.591313 s ] [ CPU TIME: 814.372310 s ] <<<<< .. + +* Number of generators 10 + +.. >>>>> [ RES MEM : 1.676014 GB ] [ VIRT MEM : 7.911045 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.591692 s ] [ CPU TIME: 814.399919 s ] <<<<< .. + +* Number of selectors 10 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 10 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.5402806028723717E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 9 -279.7699364585 0.00 2.8281878166 0.4171492513 0.4297 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.676266 GB ] [ VIRT MEM : 7.911045 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.040725 s ] [ CPU TIME: 831.381491 s ] <<<<< .. + +* Number of generators 10 + +.. >>>>> [ RES MEM : 1.676266 GB ] [ VIRT MEM : 7.911045 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.041117 s ] [ CPU TIME: 831.410046 s ] <<<<< .. + +* Number of selectors 10 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.5961642283248501E-01 + +Summary at N_det = 10 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -278.76239168 +# PT2 -1.00754478 0.00000000 +# rPT2 -0.71096589 0.00000000 +# +# E+PT2 -279.76993646 0.00000000 +# E+rPT2 -279.47335757 0.00000000 +# ============ ============================= + + N_det = 10 + N_states = 1 + + * State 1 + < S^2 > = 3.853619777879230E-002 + E = -278.762391681930 + Variance = 2.82818781659270 + PT norm = 0.645870924672085 + PT2 = -1.00754477658979 + rPT2 = -0.710965888483089 + E+PT2 = -279.769936458520 +/- 0.000000000000000E+000 + E+rPT2 = -279.473357570413 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.107726554265 + Ven = -1076.28545536357 + Vee = 306.775501081578 + Vecp = 0.000000000000000E+000 + T = 278.639836045797 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.7244 -279.71075072 + -0.7338 -280.19800161 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.676308 GB ] [ VIRT MEM : 7.911045 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.116859 s ] [ CPU TIME: 836.692752 s ] <<<<< .. + +* Energy of state 1 -278.7804920210303 +* S^2 of state 1 0.2247232797430905E-01 +* Saved determinants 20 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 11 +* Number of unique alpha determinants 11 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.676403 GB ] [ VIRT MEM : 7.911045 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.178097 s ] [ CPU TIME: 840.972672 s ] <<<<< .. + +* Number of generators 20 + +.. >>>>> [ RES MEM : 1.676403 GB ] [ VIRT MEM : 7.911045 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.178495 s ] [ CPU TIME: 841.001116 s ] <<<<< .. + +* Number of selectors 20 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -278.7804920210303 + +.. >>>>> [ RES MEM : 1.676403 GB ] [ VIRT MEM : 7.911045 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.182992 s ] [ CPU TIME: 841.319486 s ] <<<<< .. + +* Number of generators 20 + +.. >>>>> [ RES MEM : 1.676403 GB ] [ VIRT MEM : 7.911045 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.183388 s ] [ CPU TIME: 841.347654 s ] <<<<< .. + +* Number of selectors 20 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 20 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.5511110275983810E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 19 -279.7486606558 0.00 2.7889840065 0.3823363341 0.4452 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.676884 GB ] [ VIRT MEM : 7.911045 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.645284 s ] [ CPU TIME: 860.876734 s ] <<<<< .. + +* Number of generators 20 + +.. >>>>> [ RES MEM : 1.676884 GB ] [ VIRT MEM : 7.911045 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.645669 s ] [ CPU TIME: 860.902654 s ] <<<<< .. + +* Number of selectors 20 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8273451595548302E-01 + +Summary at N_det = 20 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -278.78049202 +# PT2 -0.96816863 0.00000000 +# rPT2 -0.70038572 0.00000000 +# +# E+PT2 -279.74866066 0.00000000 +# E+rPT2 -279.48087775 0.00000000 +# ============ ============================= + + N_det = 20 + N_states = 1 + + * State 1 + < S^2 > = 2.247232797430905E-002 + E = -278.780492021030 + Variance = 2.78898400645742 + PT norm = 0.618333513609286 + PT2 = -0.968168634738521 + rPT2 = -0.700385724435293 + E+PT2 = -279.748660655769 +/- 0.000000000000000E+000 + E+rPT2 = -279.480877745466 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.107726554265 + Ven = -1076.32042549376 + Vee = 306.762706718408 + Vecp = 0.000000000000000E+000 + T = 278.669500200057 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.7110 -279.97869831 + -0.7244 -279.82485763 + -0.7338 -280.08568047 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.677685 GB ] [ VIRT MEM : 7.911045 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.690373 s ] [ CPU TIME: 863.888297 s ] <<<<< .. + +* Energy of state 1 -278.7976777976646 +* S^2 of state 1 0.1270688326924398E-01 +* Saved determinants 40 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 21 +* Number of unique alpha determinants 22 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.677780 GB ] [ VIRT MEM : 7.911045 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.111131 s ] [ CPU TIME: 879.434285 s ] <<<<< .. + +* Number of generators 40 + +.. >>>>> [ RES MEM : 1.677780 GB ] [ VIRT MEM : 7.911045 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.111527 s ] [ CPU TIME: 879.462575 s ] <<<<< .. + +* Number of selectors 40 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -278.7976777976646 + +.. >>>>> [ RES MEM : 1.677780 GB ] [ VIRT MEM : 7.911045 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.116125 s ] [ CPU TIME: 879.787790 s ] <<<<< .. + +* Number of generators 40 + +.. >>>>> [ RES MEM : 1.677780 GB ] [ VIRT MEM : 7.911045 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.116529 s ] [ CPU TIME: 879.816427 s ] <<<<< .. + +* Number of selectors 40 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 40 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.5727718770503998E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 39 -279.7341676956 0.00 2.7480364169 0.3609668943 0.5489 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.678120 GB ] [ VIRT MEM : 7.911247 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.682760 s ] [ CPU TIME: 908.832325 s ] <<<<< .. + +* Number of generators 40 + +.. >>>>> [ RES MEM : 1.678120 GB ] [ VIRT MEM : 7.911247 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.683143 s ] [ CPU TIME: 908.856723 s ] <<<<< .. + +* Number of selectors 40 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.1045700687074085 + +Summary at N_det = 40 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -278.79767780 +# PT2 -0.93648990 0.00000000 +# rPT2 -0.68810630 0.00000000 +# +# E+PT2 -279.73416770 0.00000000 +# E+rPT2 -279.48578410 0.00000000 +# ============ ============================= + + N_det = 40 + N_states = 1 + + * State 1 + < S^2 > = 1.270688326924398E-002 + E = -278.797677797665 + Variance = 2.74803641689160 + PT norm = 0.600805204959463 + PT2 = -0.936489897966276 + rPT2 = -0.688106302867535 + E+PT2 = -279.734167695631 +/- 0.000000000000000E+000 + E+rPT2 = -279.485784100532 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.107726554265 + Ven = -1076.34330723001 + Vee = 306.745727508302 + Vecp = 0.000000000000000E+000 + T = 278.692175369777 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.7004 -279.76072326 + -0.7110 -279.85775158 + -0.7244 -279.81933468 + -0.7338 -279.99101724 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.678909 GB ] [ VIRT MEM : 7.923130 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.739064 s ] [ CPU TIME: 912.695728 s ] <<<<< .. + +* Energy of state 1 -278.8176145737210 +* S^2 of state 1 0.2661159668493122E-01 +* Saved determinants 80 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 34 +* Number of unique alpha determinants 33 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.679081 GB ] [ VIRT MEM : 7.923130 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.825662 s ] [ CPU TIME: 918.745670 s ] <<<<< .. + +* Number of generators 80 + +.. >>>>> [ RES MEM : 1.679081 GB ] [ VIRT MEM : 7.923130 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.826043 s ] [ CPU TIME: 918.773485 s ] <<<<< .. + +* Number of selectors 80 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -278.8176145737210 + +.. >>>>> [ RES MEM : 1.679081 GB ] [ VIRT MEM : 7.923130 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.830389 s ] [ CPU TIME: 919.084873 s ] <<<<< .. + +* Number of generators 80 + +.. >>>>> [ RES MEM : 1.679081 GB ] [ VIRT MEM : 7.923130 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.830765 s ] [ CPU TIME: 919.112362 s ] <<<<< .. + +* Number of selectors 80 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 80 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.6160935759544373E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 77 -279.7157621234 0.00 2.6933971326 0.3370165304 0.9844 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.680145 GB ] [ VIRT MEM : 7.923130 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.832023 s ] [ CPU TIME: 977.741266 s ] <<<<< .. + +* Number of generators 80 + +.. >>>>> [ RES MEM : 1.680145 GB ] [ VIRT MEM : 7.923130 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.832406 s ] [ CPU TIME: 977.768920 s ] <<<<< .. + +* Number of selectors 80 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.1299075950706712 + +Summary at N_det = 80 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -278.81761457 +# PT2 -0.89814755 0.00000000 +# rPT2 -0.67175501 0.00000000 +# +# E+PT2 -279.71576212 0.00000000 +# E+rPT2 -279.48936958 0.00000000 +# ============ ============================= + + N_det = 80 + N_states = 1 + + * State 1 + < S^2 > = 2.661159668493122E-002 + E = -278.817614573721 + Variance = 2.69339713256295 + PT norm = 0.580531248455889 + PT2 = -0.898147549665319 + rPT2 = -0.671755007676639 + E+PT2 = -279.715762123386 +/- 0.000000000000000E+000 + E+rPT2 = -279.489369581398 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.107726554265 + Ven = -1076.36681511236 + Vee = 306.727650906759 + Vecp = 0.000000000000000E+000 + T = 278.713823077612 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6881 -279.63667074 + -0.7004 -279.68617668 + -0.7110 -279.75734181 + -0.7244 -279.76712576 + -0.7338 -279.89003913 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.680878 GB ] [ VIRT MEM : 7.923199 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.997730 s ] [ CPU TIME: 989.367622 s ] <<<<< .. + +* Energy of state 1 -278.8451909947424 +* S^2 of state 1 0.3717948178988207E-01 +* Saved determinants 160 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 47 +* Number of unique alpha determinants 47 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.680992 GB ] [ VIRT MEM : 7.923199 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.112684 s ] [ CPU TIME: 997.323040 s ] <<<<< .. + +* Number of generators 160 + +.. >>>>> [ RES MEM : 1.680992 GB ] [ VIRT MEM : 7.923199 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.113071 s ] [ CPU TIME: 997.350858 s ] <<<<< .. + +* Number of selectors 160 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -278.8451909947424 + +.. >>>>> [ RES MEM : 1.680992 GB ] [ VIRT MEM : 7.923199 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.117563 s ] [ CPU TIME: 997.671701 s ] <<<<< .. + +* Number of generators 160 + +.. >>>>> [ RES MEM : 1.680992 GB ] [ VIRT MEM : 7.923199 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.117940 s ] [ CPU TIME: 997.699111 s ] <<<<< .. + +* Number of selectors 160 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 160 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.7027369737625122E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 68 -279.6743833187 0.993E-02 2.6102314901 0.2958248548 1.1954 + 154 -279.6925133569 0.00 2.6182111732 0.3059408208 1.6556 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.681271 GB ] [ VIRT MEM : 7.923199 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.791779 s ] [ CPU TIME: 1105.832311 s ] <<<<< .. + +* Number of generators 160 + +.. >>>>> [ RES MEM : 1.681271 GB ] [ VIRT MEM : 7.923199 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.792159 s ] [ CPU TIME: 1105.856297 s ] <<<<< .. + +* Number of selectors 160 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.1646359662869422 + +Summary at N_det = 160 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -278.84519099 +# PT2 -0.84732236 0.00000000 +# rPT2 -0.64882141 0.00000000 +# +# E+PT2 -279.69251336 0.00000000 +# E+rPT2 -279.49401240 0.00000000 +# ============ ============================= + + N_det = 160 + N_states = 1 + + * State 1 + < S^2 > = 3.717948178988207E-002 + E = -278.845190994742 + Variance = 2.61821117318751 + PT norm = 0.553119174143728 + PT2 = -0.847322362134540 + rPT2 = -0.648821408011393 + E+PT2 = -279.692513356877 +/- 0.000000000000000E+000 + E+rPT2 = -279.494012402754 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.107726554265 + Ven = -1076.39451407238 + Vee = 306.701368443300 + Vecp = 0.000000000000000E+000 + T = 278.740228080072 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6718 -279.62536387 + -0.6881 -279.62965989 + -0.7004 -279.65427423 + -0.7110 -279.69809539 + -0.7244 -279.71739385 + -0.7338 -279.80297376 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.688732 GB ] [ VIRT MEM : 7.927269 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.921952 s ] [ CPU TIME: 1114.425250 s ] <<<<< .. + +* Energy of state 1 -278.8805750827401 +* S^2 of state 1 0.2987957296033365E-01 +* Saved determinants 320 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 101 +* Number of unique alpha determinants 101 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.688892 GB ] [ VIRT MEM : 7.927269 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.007258 s ] [ CPU TIME: 1120.141531 s ] <<<<< .. + +* Number of generators 320 + +.. >>>>> [ RES MEM : 1.688892 GB ] [ VIRT MEM : 7.927269 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.007644 s ] [ CPU TIME: 1120.168858 s ] <<<<< .. + +* Number of selectors 320 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -278.8805750827401 + +.. >>>>> [ RES MEM : 1.688892 GB ] [ VIRT MEM : 7.927269 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.012254 s ] [ CPU TIME: 1120.490125 s ] <<<<< .. + +* Number of generators 320 + +.. >>>>> [ RES MEM : 1.688892 GB ] [ VIRT MEM : 7.927269 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.012635 s ] [ CPU TIME: 1120.516964 s ] <<<<< .. + +* Number of selectors 320 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 320 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.8760237693786621E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -279.5278046518 0.159 2.4380116401 0.2041220655 1.1245 + 211 -279.6635566257 0.485E-02 2.5037022247 0.2710479370 2.1269 + 313 -279.6730392642 0.00 2.5331907138 0.2740860786 2.7045 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.688976 GB ] [ VIRT MEM : 7.927269 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.734898 s ] [ CPU TIME: 1303.580176 s ] <<<<< .. + +* Number of generators 320 + +.. >>>>> [ RES MEM : 1.688976 GB ] [ VIRT MEM : 7.927269 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.735289 s ] [ CPU TIME: 1303.604582 s ] <<<<< .. + +* Number of selectors 320 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.2079049243235541 + +Summary at N_det = 320 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -278.88057508 +# PT2 -0.79246418 0.00000000 +# rPT2 -0.62198637 0.00000000 +# +# E+PT2 -279.67303926 0.00000000 +# E+rPT2 -279.50256146 0.00000000 +# ============ ============================= + + N_det = 320 + N_states = 1 + + * State 1 + < S^2 > = 2.987957296033365E-002 + E = -278.880575082740 + Variance = 2.53319071382537 + PT norm = 0.523532309070446 + PT2 = -0.792464181464979 + rPT2 = -0.621986374979065 + E+PT2 = -279.673039264205 +/- 0.000000000000000E+000 + E+rPT2 = -279.502561457719 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.107726554265 + Ven = -1076.40458392174 + Vee = 306.655824707006 + Vecp = 0.000000000000000E+000 + T = 278.760457577731 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6488 -279.70071272 + -0.6718 -279.66792346 + -0.6881 -279.65783011 + -0.7004 -279.66533094 + -0.7110 -279.68872171 + -0.7244 -279.70203624 + -0.7338 -279.75884391 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.700584 GB ] [ VIRT MEM : 8.064156 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.963026 s ] [ CPU TIME: 1319.690945 s ] <<<<< .. + +* Energy of state 1 -278.9247774509960 +* S^2 of state 1 0.2315952786680375E-01 +* Saved determinants 640 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 195 +* Number of unique alpha determinants 196 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.700584 GB ] [ VIRT MEM : 8.064156 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.128109 s ] [ CPU TIME: 1330.994379 s ] <<<<< .. + +* Number of generators 640 + +.. >>>>> [ RES MEM : 1.700584 GB ] [ VIRT MEM : 8.064156 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.128508 s ] [ CPU TIME: 1331.023202 s ] <<<<< .. + +* Number of selectors 640 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -278.9247774509960 + +.. >>>>> [ RES MEM : 1.700584 GB ] [ VIRT MEM : 8.064156 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.133528 s ] [ CPU TIME: 1331.383303 s ] <<<<< .. + +* Number of generators 640 + +.. >>>>> [ RES MEM : 1.700584 GB ] [ VIRT MEM : 8.064156 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.133919 s ] [ CPU TIME: 1331.411727 s ] <<<<< .. + +* Number of selectors 640 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 640 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1222597360610962E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -279.5188199603 0.135 2.3071147129 0.1789844377 1.5004 + 269 -279.6468349450 0.649E-02 2.4042208418 0.2379005035 2.5394 + 418 -279.6515046891 0.581E-02 2.4287209489 0.2387913563 3.5564 + 568 -279.6512353101 0.462E-02 2.4241517351 0.2390021188 4.5630 + 626 -279.6510705602 0.00 2.4189874358 0.2392093003 4.9511 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.699383 GB ] [ VIRT MEM : 8.060246 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.106812 s ] [ CPU TIME: 1675.250309 s ] <<<<< .. + +* Number of generators 640 + +.. >>>>> [ RES MEM : 1.699383 GB ] [ VIRT MEM : 8.060246 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.107203 s ] [ CPU TIME: 1675.274795 s ] <<<<< .. + +* Number of selectors 640 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.2614296864719301 + +Summary at N_det = 640 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -278.92477745 +# PT2 -0.72629311 0.00000000 +# rPT2 -0.58609398 0.00000000 +# +# E+PT2 -279.65107056 0.00000000 +# E+rPT2 -279.51087143 0.00000000 +# ============ ============================= + + N_det = 640 + N_states = 1 + + * State 1 + < S^2 > = 2.315952786680375E-002 + E = -278.924777450996 + Variance = 2.41898743580135 + PT norm = 0.489090278300597 + PT2 = -0.726293109219157 + rPT2 = -0.586093978657864 + E+PT2 = -279.651070560215 +/- 0.000000000000000E+000 + E+rPT2 = -279.510871429654 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.107726554265 + Ven = -1076.41529410519 + Vee = 306.592995665297 + Vecp = 0.000000000000000E+000 + T = 278.789794434628 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6220 -279.64656659 + -0.6488 -279.66757845 + -0.6718 -279.66187010 + -0.6881 -279.65779430 + -0.7004 -279.66206506 + -0.7110 -279.67637744 + -0.7244 -279.68615873 + =========== =================== + +* Number of unique alpha determinants 306 +* Number of unique beta determinants 306 +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.699463 GB ] [ VIRT MEM : 8.060246 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.807434 s ] [ CPU TIME: 1692.365047 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 1.699463 GB ] [ VIRT MEM : 8.060246 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.808575 s ] [ CPU TIME: 1692.444920 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 1.699463 GB ] [ VIRT MEM : 8.060246 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.809861 s ] [ CPU TIME: 1692.534556 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.699463 GB ] [ VIRT MEM : 8.060246 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.810664 s ] [ CPU TIME: 1692.590495 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.699463 GB ] [ VIRT MEM : 8.060246 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.811019 s ] [ CPU TIME: 1692.615662 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1280 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.2726089209318161E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -278.9250002276 0.023062 0.236E-01 + 2 -278.9769450958 0.038621 0.212E-02 + 3 -278.9778037261 0.038011 0.109E-03 + 4 -278.9779127608 0.038389 0.234E-05 + 5 -278.9779168002 0.038360 0.811E-07 + 6 -278.9779169379 0.038357 0.160E-08 + 7 -278.9779169408 0.038359 0.250E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.700432 GB ] [ VIRT MEM : 8.064156 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.848242 s ] [ CPU TIME: 1695.212957 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.700432 GB ] [ VIRT MEM : 8.064156 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.848646 s ] [ CPU TIME: 1695.242603 s ] <<<<< .. + +* Energy of state 1 -278.9779169407916 +* S^2 of state 1 0.3835897603387387E-01 +* Saved determinants 1280 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.700642 GB ] [ VIRT MEM : 8.064156 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.934311 s ] [ CPU TIME: 1700.386494 s ] <<<<< .. + +* Number of generators 1280 + +.. >>>>> [ RES MEM : 1.700642 GB ] [ VIRT MEM : 8.064156 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.934698 s ] [ CPU TIME: 1700.414353 s ] <<<<< .. + +* Number of selectors 1280 +* Number of comb teeth 70 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -278.9779169407916 + +.. >>>>> [ RES MEM : 1.700642 GB ] [ VIRT MEM : 8.064156 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.943577 s ] [ CPU TIME: 1701.040724 s ] <<<<< .. + +* Number of generators 1280 + +.. >>>>> [ RES MEM : 1.700642 GB ] [ VIRT MEM : 8.064156 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.943954 s ] [ CPU TIME: 1701.067889 s ] <<<<< .. + +* Number of selectors 1280 +* Number of comb teeth 70 +* pt2_n_tasks_max 1 +* Number of tasks 1280 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1915950179100036E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -279.6292291605 0.363E-03 2.2779948870 0.2029070950 2.3408 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.698498 GB ] [ VIRT MEM : 8.061092 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.940974 s ] [ CPU TIME: 1905.079973 s ] <<<<< .. + +* Number of generators 1280 + +.. >>>>> [ RES MEM : 1.698498 GB ] [ VIRT MEM : 8.061092 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.941369 s ] [ CPU TIME: 1905.106733 s ] <<<<< .. + +* Number of selectors 1280 +* Number of comb teeth 70 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.3248799383031965 + +Summary at N_det = 1280 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -278.97791694 +# PT2 -0.65141918 0.00021990 +# rPT2 -0.54153739 0.00018280 +# +# E+PT2 -279.62933612 0.00021990 +# E+rPT2 -279.51945433 0.00018280 +# ============ ============================= + + N_det = 1280 + N_states = 1 + + * State 1 + < S^2 > = 3.835897603387387E-002 + E = -278.977916940792 + Variance = 2.27887871002496 + PT norm = 0.450452118681369 + PT2 = -0.651419179840050 + rPT2 = -0.541537392007699 + E+PT2 = -279.629336120632 +/- 2.198960935577890E-004 + E+rPT2 = -279.519454332799 +/- 1.828038852758460E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.107726554265 + Ven = -1076.41353883173 + Vee = 306.509436966458 + Vecp = 0.000000000000000E+000 + T = 278.818458370215 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5861 -279.62377029 + -0.6220 -279.63302452 + -0.6488 -279.64687493 + -0.6718 -279.64841642 + -0.6881 -279.64832079 + -0.7004 -279.65206012 + -0.7110 -279.66187121 + =========== =================== + +* Number of unique alpha determinants 545 +* Number of unique beta determinants 545 + +.. >>>>> [ RES MEM : 1.698662 GB ] [ VIRT MEM : 8.061092 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33.043074 s ] [ CPU TIME: 1912.045662 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 2560 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.5129672586917877E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -278.9779234829 0.038370 0.260E-01 + 2 -279.0399535692 0.045555 0.196E-02 + 3 -279.0408716169 0.044238 0.998E-04 + 4 -279.0409815702 0.044830 0.286E-05 + 5 -279.0409863765 0.044820 0.132E-06 + 6 -279.0409866006 0.044804 0.491E-08 + 7 -279.0409866089 0.044805 0.125E-09 + 8 -279.0409866091 0.044805 0.257E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.702381 GB ] [ VIRT MEM : 8.062248 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33.088647 s ] [ CPU TIME: 1915.265151 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.702381 GB ] [ VIRT MEM : 8.062248 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33.089044 s ] [ CPU TIME: 1915.293684 s ] <<<<< .. + +* Energy of state 1 -279.0409866090781 +* S^2 of state 1 0.4480501053300166E-01 +* Saved determinants 2560 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.702526 GB ] [ VIRT MEM : 8.062248 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33.197830 s ] [ CPU TIME: 1921.074128 s ] <<<<< .. + +* Number of generators 2560 + +.. >>>>> [ RES MEM : 1.702526 GB ] [ VIRT MEM : 8.062248 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33.198227 s ] [ CPU TIME: 1921.102131 s ] <<<<< .. + +* Number of selectors 2560 +* Number of comb teeth 88 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -279.0409866090781 + +.. >>>>> [ RES MEM : 1.702671 GB ] [ VIRT MEM : 8.062248 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33.205660 s ] [ CPU TIME: 1921.627558 s ] <<<<< .. + +* Number of generators 2560 + +.. >>>>> [ RES MEM : 1.702671 GB ] [ VIRT MEM : 8.062248 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33.206040 s ] [ CPU TIME: 1921.654869 s ] <<<<< .. + +* Number of selectors 2560 +* Number of comb teeth 88 +* pt2_n_tasks_max 1 +* Number of tasks 2560 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.3302298188209533E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -279.6080245172 0.313E-03 2.1018562309 0.1655407873 3.9920 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.719212 GB ] [ VIRT MEM : 8.088467 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37.966443 s ] [ CPU TIME: 2243.065143 s ] <<<<< .. + +* Number of generators 2560 + +.. >>>>> [ RES MEM : 1.719212 GB ] [ VIRT MEM : 8.088467 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37.966832 s ] [ CPU TIME: 2243.089667 s ] <<<<< .. + +* Number of selectors 2560 +* Number of comb teeth 88 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.3993385808615530 + +Summary at N_det = 2560 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -279.04098661 +# PT2 -0.56751177 0.00048662 +# rPT2 -0.48684104 0.00041744 +# +# E+PT2 -279.60849838 0.00048662 +# E+rPT2 -279.52782765 0.00041744 +# ============ ============================= + + N_det = 2560 + N_states = 1 + + * State 1 + < S^2 > = 4.480501053300166E-002 + E = -279.040986609078 + Variance = 2.10297865313494 + PT norm = 0.407065598808335 + PT2 = -0.567511772696789 + rPT2 = -0.486841042664922 + E+PT2 = -279.608498381775 +/- 4.866152315528057E-004 + E+rPT2 = -279.527827651743 +/- 4.174437925402717E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.107726554265 + Ven = -1076.37452349792 + Vee = 306.390269853048 + Vecp = 0.000000000000000E+000 + T = 278.835540481529 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5415 -279.60235685 + -0.5861 -279.61096518 + -0.6220 -279.61912830 + -0.6488 -279.62939326 + -0.6718 -279.63318273 + -0.6881 -279.63507751 + -0.7004 -279.63869894 + =========== =================== + +* Number of unique alpha determinants 989 +* Number of unique beta determinants 989 + +.. >>>>> [ RES MEM : 1.719521 GB ] [ VIRT MEM : 8.088467 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38.061725 s ] [ CPU TIME: 2249.209634 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 5120 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.9836398065090179E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -279.0409990235 0.044836 0.264E-01 + 2 -279.1098440917 0.047954 0.184E-02 + 3 -279.1108430203 0.046048 0.869E-04 + 4 -279.1109552841 0.046341 0.197E-05 + 5 -279.1109589139 0.046288 0.121E-06 + 6 -279.1109591174 0.046276 0.646E-08 + 7 -279.1109591292 0.046276 0.215E-09 + 8 -279.1109591297 0.046277 0.598E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.726444 GB ] [ VIRT MEM : 8.088467 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38.132606 s ] [ CPU TIME: 2254.272855 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.726444 GB ] [ VIRT MEM : 8.088467 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38.133005 s ] [ CPU TIME: 2254.302099 s ] <<<<< .. + +* Energy of state 1 -279.1109591296537 +* S^2 of state 1 0.4627710539344606E-01 +* Saved determinants 5120 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.726456 GB ] [ VIRT MEM : 8.088467 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38.311319 s ] [ CPU TIME: 2263.091610 s ] <<<<< .. + +* Number of generators 5120 + +.. >>>>> [ RES MEM : 1.726456 GB ] [ VIRT MEM : 8.088467 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38.311713 s ] [ CPU TIME: 2263.120436 s ] <<<<< .. + +* Number of selectors 5120 +* Number of comb teeth 100 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -279.1109591296537 + +.. >>>>> [ RES MEM : 1.726707 GB ] [ VIRT MEM : 8.088467 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38.318430 s ] [ CPU TIME: 2263.602124 s ] <<<<< .. + +* Number of generators 5120 + +.. >>>>> [ RES MEM : 1.726707 GB ] [ VIRT MEM : 8.088467 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38.318818 s ] [ CPU TIME: 2263.630344 s ] <<<<< .. + +* Number of selectors 5120 +* Number of comb teeth 100 +* pt2_n_tasks_max 1 +* Number of tasks 5120 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.6074922680854798E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -279.5942721143 0.114E-02 1.9168858863 0.1311200738 7.5042 + 10 -279.5927473373 0.673E-03 1.9091231771 0.1307909309 8.6121 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.775723 GB ] [ VIRT MEM : 8.139423 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47.437788 s ] [ CPU TIME: 2906.849200 s ] <<<<< .. + +* Number of generators 5120 + +.. >>>>> [ RES MEM : 1.775723 GB ] [ VIRT MEM : 8.139423 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47.438202 s ] [ CPU TIME: 2906.878541 s ] <<<<< .. + +* Number of selectors 5120 +* Number of comb teeth 100 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.4803827283063504 + +Summary at N_det = 5120 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -279.11095913 +# PT2 -0.48143942 0.00072568 +# rPT2 -0.42578968 0.00064180 +# +# E+PT2 -279.59239855 0.00072568 +# E+rPT2 -279.53674881 0.00064180 +# ============ ============================= + + N_det = 5120 + N_states = 1 + + * State 1 + < S^2 > = 4.627710539344606E-002 + E = -279.110959129654 + Variance = 1.90768598241566 + PT norm = 0.361521400956763 + PT2 = -0.481439420240340 + rPT2 = -0.425789678619016 + E+PT2 = -279.592398549894 +/- 7.256841304749587E-004 + E+rPT2 = -279.536748808273 +/- 6.418020621153179E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.107726554265 + Ven = -1076.43356573993 + Vee = 306.327702825111 + Vecp = 0.000000000000000E+000 + T = 278.887177230896 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4868 -279.59896751 + -0.5415 -279.60040448 + -0.5861 -279.60528301 + -0.6220 -279.61100648 + -0.6488 -279.61830247 + -0.6718 -279.62204486 + -0.6881 -279.62436342 + =========== =================== + +* Number of unique alpha determinants 1805 +* Number of unique beta determinants 1805 + +.. >>>>> [ RES MEM : 1.776390 GB ] [ VIRT MEM : 8.139423 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47.710024 s ] [ CPU TIME: 2926.066820 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 10240 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1903714984655380E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -279.1109822120 0.046270 0.255E-01 + 2 -279.1854372690 0.041846 0.189E-02 + 3 -279.1866100076 0.039904 0.891E-04 + 4 -279.1867443714 0.040112 0.206E-05 + 5 -279.1867487547 0.040074 0.125E-06 + 6 -279.1867490009 0.040060 0.738E-08 + 7 -279.1867490158 0.040061 0.306E-09 + 8 -279.1867490164 0.040062 0.108E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.788692 GB ] [ VIRT MEM : 8.148602 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47.854255 s ] [ CPU TIME: 2936.413529 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.784595 GB ] [ VIRT MEM : 8.140106 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47.855291 s ] [ CPU TIME: 2936.489431 s ] <<<<< .. + +* Energy of state 1 -279.1867490164090 +* S^2 of state 1 0.4006192342363785E-01 +* Saved determinants 10240 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.786476 GB ] [ VIRT MEM : 8.140106 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48.167973 s ] [ CPU TIME: 2950.887630 s ] <<<<< .. + +* Number of generators 10240 + +.. >>>>> [ RES MEM : 1.786476 GB ] [ VIRT MEM : 8.140106 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48.168403 s ] [ CPU TIME: 2950.918590 s ] <<<<< .. + +* Number of selectors 10240 +* Number of comb teeth 100 +* pt2_n_tasks_max 2 +* PT2 Energy denominator -279.1867490164090 + +.. >>>>> [ RES MEM : 1.786163 GB ] [ VIRT MEM : 8.136200 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48.177084 s ] [ CPU TIME: 2951.541487 s ] <<<<< .. + +* Number of generators 10240 + +.. >>>>> [ RES MEM : 1.786163 GB ] [ VIRT MEM : 8.136200 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48.177505 s ] [ CPU TIME: 2951.571877 s ] <<<<< .. + +* Number of selectors 10240 +* Number of comb teeth 100 +* pt2_n_tasks_max 2 +* Number of tasks 10619 +* Number of fragmented tasks 379 +* Number of threads for PT2 72 +* Memory (Gb) 0.1162377774715424 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -279.5863707011 0.241E-02 1.7069632061 0.1003570008 7.1807 + 7 -279.5856927179 0.820E-03 1.7046922130 0.1001630338 8.4877 + 9 -279.5856616654 0.640E-03 1.7037307872 0.1001899515 10.1566 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.907757 GB ] [ VIRT MEM : 8.245281 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 59.952536 s ] [ CPU TIME: 3787.624889 s ] <<<<< .. + +* Number of generators 10240 + +.. >>>>> [ RES MEM : 1.907757 GB ] [ VIRT MEM : 8.245281 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 59.952936 s ] [ CPU TIME: 3787.654416 s ] <<<<< .. + +* Number of selectors 10240 +* Number of comb teeth 100 +* pt2_n_tasks_max 2 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.5643092684326793 + +Summary at N_det = 10240 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -279.18674902 +# PT2 -0.39872149 0.00053771 +# rPT2 -0.36243625 0.00048878 +# +# E+PT2 -279.58547051 0.00053771 +# E+rPT2 -279.54918527 0.00048878 +# ============ ============================= + + N_det = 10240 + N_states = 1 + + * State 1 + < S^2 > = 4.006192342363785E-002 + E = -279.186749016409 + Variance = 1.70356024245233 + PT norm = 0.316409246043078 + PT2 = -0.398721490983917 + rPT2 = -0.362436253928958 + E+PT2 = -279.585470507393 +/- 5.377126051001473E-004 + E+rPT2 = -279.549185270338 +/- 4.887786254058219E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.107726554265 + Ven = -1076.48626600211 + Vee = 306.246753068380 + Vecp = 0.000000000000000E+000 + T = 278.945037363055 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4258 -279.62033256 + -0.4868 -279.61095348 + -0.5415 -279.60789883 + -0.5861 -279.60895839 + -0.6220 -279.61177961 + -0.6488 -279.61626151 + -0.6718 -279.61889077 + =========== =================== + +* Number of unique alpha determinants 3294 +* Number of unique beta determinants 3292 + +.. >>>>> [ RES MEM : 1.909130 GB ] [ VIRT MEM : 8.245281 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 60.045562 s ] [ CPU TIME: 3794.258113 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 20480 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.3701620921492577E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -279.1867577060 0.040084 0.230E-01 + 2 -279.2604461204 0.030361 0.152E-02 + 3 -279.2615871093 0.029009 0.100E-03 + 4 -279.2617414060 0.029084 0.218E-05 + 5 -279.2617463990 0.029054 0.130E-06 + 6 -279.2617466630 0.029045 0.865E-08 + 7 -279.2617466801 0.029046 0.409E-09 + 8 -279.2617466810 0.029046 0.161E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.926952 GB ] [ VIRT MEM : 8.269073 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 60.419150 s ] [ CPU TIME: 3821.088719 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.918823 GB ] [ VIRT MEM : 8.255203 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 60.420764 s ] [ CPU TIME: 3821.205026 s ] <<<<< .. + +* Energy of state 1 -279.2617466810188 +* S^2 of state 1 0.2904594075341974E-01 +* Saved determinants 20480 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.914280 GB ] [ VIRT MEM : 8.249832 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 60.843249 s ] [ CPU TIME: 3839.686855 s ] <<<<< .. + +* Number of generators 20480 + +.. >>>>> [ RES MEM : 1.914280 GB ] [ VIRT MEM : 8.249832 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 60.843691 s ] [ CPU TIME: 3839.719094 s ] <<<<< .. + +* Number of selectors 20480 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 +* PT2 Energy denominator -279.2617466810188 + +.. >>>>> [ RES MEM : 1.916435 GB ] [ VIRT MEM : 8.249832 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 60.856179 s ] [ CPU TIME: 3840.614996 s ] <<<<< .. + +* Number of generators 20480 + +.. >>>>> [ RES MEM : 1.916435 GB ] [ VIRT MEM : 8.249832 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 60.856609 s ] [ CPU TIME: 3840.646461 s ] <<<<< .. + +* Number of selectors 20480 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 +* Number of tasks 21474 +* Number of fragmented tasks 497 +* Number of threads for PT2 72 +* Memory (Gb) 0.2271781027317047 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -279.5836626082 0.135E-02 1.4912687645 0.0742873502 9.7823 + 7 -279.5834673007 0.984E-03 1.4872953104 0.0743532594 11.0956 + 9 -279.5837297952 0.897E-03 1.4890858642 0.0743907001 13.2665 + 12 -279.5842025310 0.739E-03 1.4901520010 0.0745379685 15.2605 + 14 -279.5839289251 0.714E-03 1.4885803760 0.0744835699 16.5182 + 15 -279.5836617914 0.672E-03 1.4870895306 0.0744312208 17.6852 + 18 -279.5834459122 0.573E-03 1.4865366525 0.0743686365 19.2070 + 19 -279.5835105621 0.546E-03 1.4868523560 0.0743848539 20.2919 + 20 -279.5834852739 0.496E-03 1.4872157345 0.0743605574 21.3521 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.150005 GB ] [ VIRT MEM : 8.459446 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 82.796882 s ] [ CPU TIME: 5402.684879 s ] <<<<< .. + +* Number of generators 20480 + +.. >>>>> [ RES MEM : 2.150005 GB ] [ VIRT MEM : 8.459446 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 82.797328 s ] [ CPU TIME: 5402.716897 s ] <<<<< .. + +* Number of selectors 20480 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.6452240817844120 + +Summary at N_det = 20480 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -279.26174668 +# PT2 -0.32160284 0.00049082 +# rPT2 -0.29935289 0.00045686 +# +# E+PT2 -279.58334952 0.00049082 +# E+rPT2 -279.56109957 0.00045686 +# ============ ============================= + + N_det = 20480 + N_states = 1 + + * State 1 + < S^2 > = 2.904594075341974E-002 + E = -279.261746681019 + Variance = 1.48669775737192 + PT norm = 0.272629501390634 + PT2 = -0.321602843298662 + rPT2 = -0.299352887612269 + E+PT2 = -279.583349524317 +/- 4.908206477165742E-004 + E+rPT2 = -279.561099568631 +/- 4.568634303311586E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.107726554265 + Ven = -1076.47296538427 + Vee = 306.127972232326 + Vecp = 0.000000000000000E+000 + T = 278.975519916665 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3624 -279.61763713 + -0.4258 -279.61883197 + -0.4868 -279.61435186 + -0.5415 -279.61172115 + -0.5861 -279.61167427 + -0.6220 -279.61311605 + -0.6488 -279.61595347 + =========== =================== + +* Number of unique alpha determinants 5855 +* Number of unique beta determinants 5860 + +.. >>>>> [ RES MEM : 2.153351 GB ] [ VIRT MEM : 8.459446 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 82.996060 s ] [ CPU TIME: 5416.789407 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 40960 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.7175721600651741E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -279.2617500547 0.029043 0.189E-01 + 2 -279.3293275748 0.020762 0.994E-03 + 3 -279.3303692008 0.020025 0.119E-03 + 4 -279.3305286381 0.020138 0.266E-05 + 5 -279.3305349968 0.020127 0.180E-06 + 6 -279.3305353419 0.020122 0.892E-08 + 7 -279.3305353625 0.020122 0.422E-09 + 8 -279.3305353635 0.020123 0.215E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.189800 GB ] [ VIRT MEM : 8.510727 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 84.090641 s ] [ CPU TIME: 5495.389429 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.173508 GB ] [ VIRT MEM : 8.482887 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 84.093373 s ] [ CPU TIME: 5495.586434 s ] <<<<< .. + +* Energy of state 1 -279.3305353634667 +* S^2 of state 1 0.2012255715918299E-01 +* Saved determinants 40960 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.157845 GB ] [ VIRT MEM : 8.465137 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 84.800654 s ] [ CPU TIME: 5525.623142 s ] <<<<< .. + +* Number of generators 40960 + +.. >>>>> [ RES MEM : 2.157845 GB ] [ VIRT MEM : 8.465137 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 84.801153 s ] [ CPU TIME: 5525.659500 s ] <<<<< .. + +* Number of selectors 40960 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 +* PT2 Energy denominator -279.3305353634667 + +.. >>>>> [ RES MEM : 2.158501 GB ] [ VIRT MEM : 8.465137 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 84.815280 s ] [ CPU TIME: 5526.673383 s ] <<<<< .. + +* Number of generators 40960 + +.. >>>>> [ RES MEM : 2.158501 GB ] [ VIRT MEM : 8.465137 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 84.815753 s ] [ CPU TIME: 5526.707674 s ] <<<<< .. + +* Number of selectors 40960 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 +* Number of tasks 53206 +* Number of fragmented tasks 10332 +* Number of threads for PT2 72 +* Memory (Gb) 0.4490587532520294 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -279.5872212647 0.118E-02 1.2840390224 0.0546535127 11.2217 + 6 -279.5859088426 0.115E-02 1.2764354459 0.0544126483 13.1775 + 7 -279.5867670149 0.132E-02 1.2819826942 0.0545423837 14.9088 + 8 -279.5863564199 0.128E-02 1.2796194235 0.0544639470 18.9869 + 12 -279.5859874555 0.104E-02 1.2760396586 0.0544420281 22.5344 + 14 -279.5868211995 0.102E-02 1.2804857041 0.0546037727 23.9078 + 17 -279.5866036900 0.991E-03 1.2779145840 0.0546142079 25.7053 + 18 -279.5865754772 0.934E-03 1.2778771870 0.0546039153 26.9134 + 19 -279.5864939589 0.887E-03 1.2771774954 0.0545932007 28.2459 + 20 -279.5861510180 0.865E-03 1.2754618596 0.0545194397 29.6050 + 22 -279.5860322838 0.790E-03 1.2747150914 0.0544984792 31.0902 + 24 -279.5861316398 0.756E-03 1.2759700372 0.0544891375 32.6995 + 26 -279.5861533415 0.671E-03 1.2764743760 0.0544813894 34.2167 + 27 -279.5861895891 0.647E-03 1.2766916519 0.0544881229 35.5216 + 28 -279.5862167863 0.624E-03 1.2770793852 0.0544850933 37.1255 + 30 -279.5862727792 0.584E-03 1.2770554683 0.0545101742 39.7005 + 32 -279.5862521108 0.525E-03 1.2769524883 0.0545054054 41.4100 + 34 -279.5860842602 0.450E-03 1.2767181196 0.0544494874 43.8247 + 36 -279.5861624248 0.430E-03 1.2772751904 0.0544585609 45.2180 + 38 -279.5862100329 0.412E-03 1.2774879219 0.0544688898 46.8226 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.406380 GB ] [ VIRT MEM : 8.657780 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 132.033175 s ] [ CPU TIME: 8892.866527 s ] <<<<< .. + +* Number of generators 40960 + +.. >>>>> [ RES MEM : 2.406380 GB ] [ VIRT MEM : 8.657780 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 132.033691 s ] [ CPU TIME: 8892.903948 s ] <<<<< .. + +* Number of selectors 40960 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.7166386093848195 + +Summary at N_det = 40960 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -279.33053536 +# PT2 -0.25567467 0.00041187 +# rPT2 -0.24246772 0.00039060 +# +# E+PT2 -279.58621003 0.00041187 +# E+rPT2 -279.57300309 0.00039060 +# ============ ============================= + + N_det = 40960 + N_states = 1 + + * State 1 + < S^2 > = 2.012255715918299E-002 + E = -279.330535363467 + Variance = 1.27748792192917 + PT norm = 0.233385710390273 + PT2 = -0.255674669408428 + rPT2 = -0.242467721786877 + E+PT2 = -279.586210032875 +/- 4.118715008947714E-004 + E+rPT2 = -279.573003085254 +/- 3.905961616063200E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.107726554265 + Ven = -1076.45814117316 + Vee = 306.024372808568 + Vecp = 0.000000000000000E+000 + T = 278.995506446861 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2994 -279.62374072 + -0.3624 -279.62088511 + -0.4258 -279.62043326 + -0.4868 -279.61729691 + -0.5415 -279.61501096 + -0.5861 -279.61447849 + -0.6220 -279.61514174 + =========== =================== + +* Number of unique alpha determinants 10720 +* Number of unique beta determinants 10725 + +.. >>>>> [ RES MEM : 2.411583 GB ] [ VIRT MEM : 8.657780 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 132.514489 s ] [ CPU TIME: 8927.250257 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 81920 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1404504701495171 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -279.3305392910 0.020122 0.140E-01 + 2 -279.3854308021 0.012055 0.573E-03 + 3 -279.3863488156 0.011700 0.115E-03 + 4 -279.3864753657 0.011802 0.327E-05 + 5 -279.3864832224 0.011807 0.233E-06 + 6 -279.3864837136 0.011805 0.126E-07 + 7 -279.3864837451 0.011805 0.599E-09 + 8 -279.3864837468 0.011805 0.275E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.480923 GB ] [ VIRT MEM : 8.760330 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 135.938976 s ] [ CPU TIME: 9173.187291 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.447948 GB ] [ VIRT MEM : 8.704659 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 135.943909 s ] [ CPU TIME: 9173.542161 s ] <<<<< .. + +* Energy of state 1 -279.3864837468049 +* S^2 of state 1 0.1180485866464908E-01 +* Saved determinants 81920 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.415768 GB ] [ VIRT MEM : 8.667545 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 139.480221 s ] [ CPU TIME: 9231.965833 s ] <<<<< .. + +* Number of generators 81920 + +.. >>>>> [ RES MEM : 2.415768 GB ] [ VIRT MEM : 8.667545 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 139.480806 s ] [ CPU TIME: 9232.009244 s ] <<<<< .. + +* Number of selectors 81920 +* Number of comb teeth 100 +* pt2_n_tasks_max 9 +* PT2 Energy denominator -279.3864837468049 + +.. >>>>> [ RES MEM : 2.425571 GB ] [ VIRT MEM : 8.677334 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 139.509802 s ] [ CPU TIME: 9234.091077 s ] <<<<< .. + +* Number of generators 81920 + +.. >>>>> [ RES MEM : 2.425571 GB ] [ VIRT MEM : 8.677334 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 139.510388 s ] [ CPU TIME: 9234.133278 s ] <<<<< .. + +* Number of selectors 81920 +* Number of comb teeth 100 +* pt2_n_tasks_max 9 +* Number of tasks 116290 +* Number of fragmented tasks 14911 +* Number of threads for PT2 72 +* Memory (Gb) 0.8928200542926789 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -279.5900758187 0.751E-03 1.0901075971 0.0403720385 14.5944 + 4 -279.5915999344 0.174E-02 1.1012460836 0.0405815377 18.0373 + 5 -279.5908802184 0.132E-02 1.0978545941 0.0404272983 19.9741 + 6 -279.5907929229 0.107E-02 1.0978975048 0.0403886093 22.3679 + 7 -279.5909096049 0.902E-03 1.1003927926 0.0403631654 24.9433 + 8 -279.5901594404 0.116E-02 1.0956684215 0.0402362391 27.4888 + 9 -279.5895439643 0.120E-02 1.0926542482 0.0400992294 29.6811 + 11 -279.5891300386 0.105E-02 1.0900280957 0.0400155023 30.7852 + 12 -279.5894918192 0.102E-02 1.0923574071 0.0400797832 33.9853 + 14 -279.5897711207 0.985E-03 1.0942526258 0.0401217886 38.8535 + 15 -279.5897870545 0.916E-03 1.0947903597 0.0401035577 43.5457 + 19 -279.5896384594 0.820E-03 1.0924432872 0.0401176382 45.9990 + 20 -279.5897481401 0.786E-03 1.0933701698 0.0401347569 51.3039 + 24 -279.5895370243 0.705E-03 1.0925325592 0.0400793589 53.2398 + 27 -279.5893917743 0.636E-03 1.0919901500 0.0400422536 57.0393 + 28 -279.5897768838 0.630E-03 1.0947246563 0.0400913535 58.8492 + 29 -279.5897012063 0.612E-03 1.0941716529 0.0400793255 61.7886 + 30 -279.5896891697 0.591E-03 1.0941813875 0.0400749775 63.2754 + 32 -279.5896749319 0.552E-03 1.0945253560 0.0400578616 66.5494 + 33 -279.5899228578 0.591E-03 1.0962685594 0.0400938604 67.8455 + 34 -279.5898878345 0.574E-03 1.0960851008 0.0400884625 69.8194 + 35 -279.5899551636 0.517E-03 1.0966497565 0.0400961934 70.9451 + 37 -279.5899870612 0.492E-03 1.0965399918 0.0401139881 73.8234 + 39 -279.5899821072 0.467E-03 1.0963358306 0.0401205069 75.5693 + 40 -279.5898743422 0.469E-03 1.0962480358 0.0400856217 77.1960 + 41 -279.5898741779 0.457E-03 1.0961467777 0.0400879444 79.0503 + 42 -279.5899372016 0.450E-03 1.0964958699 0.0400995401 80.6712 + 43 -279.5899805592 0.442E-03 1.0967162304 0.0401063388 82.1094 + 45 -279.5901364838 0.408E-03 1.0976461467 0.0401334688 84.8513 + 47 -279.5900583753 0.394E-03 1.0970381363 0.0401245954 87.0571 + 48 -279.5900221199 0.374E-03 1.0968934088 0.0401133072 88.0977 + 50 -279.5898910198 0.371E-03 1.0960885499 0.0400893564 90.4505 + 51 -279.5899792036 0.392E-03 1.0967846330 0.0401004238 92.6029 + 53 -279.5899325486 0.378E-03 1.0963746576 0.0400951872 94.2540 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.167484 GB ] [ VIRT MEM : 9.315357 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 234.094850 s ] [ CPU TIME: 15983.791521 s ] <<<<< .. + +* Number of generators 81920 + +.. >>>>> [ RES MEM : 3.167484 GB ] [ VIRT MEM : 9.315357 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 234.095419 s ] [ CPU TIME: 15983.831636 s ] <<<<< .. + +* Number of selectors 81920 +* Number of comb teeth 100 +* pt2_n_tasks_max 9 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.7738058944799718 + +Summary at N_det = 81920 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -279.38648375 +# PT2 -0.20344880 0.00037834 +# rPT2 -0.19560594 0.00036375 +# +# E+PT2 -279.58993255 0.00037834 +# E+rPT2 -279.58208969 0.00036375 +# ============ ============================= + + N_det = 81920 + N_states = 1 + + * State 1 + < S^2 > = 1.180485866464908E-002 + E = -279.386483746805 + Variance = 1.09637465758128 + PT norm = 0.200237826718919 + PT2 = -0.203448801824554 + rPT2 = -0.195605944839187 + E+PT2 = -279.589932548629 +/- 3.783396570891838E-004 + E+rPT2 = -279.582089691644 +/- 3.637548387180132E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.107726554265 + Ven = -1076.43118920671 + Vee = 305.923742712078 + Vecp = 0.000000000000000E+000 + T = 279.013236193560 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2425 -279.62001813 + -0.2994 -279.62185627 + -0.3624 -279.62089296 + -0.4258 -279.62060364 + -0.4868 -279.61845997 + -0.5415 -279.61666973 + -0.5861 -279.61607456 + =========== =================== + +* Number of unique beta determinants 21573 +* Number of unique alpha determinants 21589 + +.. >>>>> [ RES MEM : 3.164177 GB ] [ VIRT MEM : 9.308666 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 235.861493 s ] [ CPU TIME: 16110.127052 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 163840 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.2811869904398918 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -279.3864839599 0.011805 0.858E-02 + 2 -279.4226751931 0.005386 0.319E-03 + 3 -279.4234806573 0.005175 0.542E-04 + 4 -279.4235490493 0.005207 0.552E-05 + 5 -279.4235587796 0.005216 0.932E-06 + 6 -279.4235602394 0.005218 0.610E-07 + 7 -279.4235604091 0.005220 0.472E-08 + 8 -279.4235604217 0.005220 0.296E-09 + 9 -279.4235604225 0.005220 0.213E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.356613 GB ] [ VIRT MEM : 9.520245 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 251.215811 s ] [ CPU TIME: 17199.906327 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.283386 GB ] [ VIRT MEM : 9.409397 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 251.225931 s ] [ CPU TIME: 17200.633901 s ] <<<<< .. + +* Energy of state 1 -279.4235604225310 +* S^2 of state 1 0.5220216533483418E-02 +* Saved determinants 163840 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.213596 GB ] [ VIRT MEM : 9.335663 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 253.849044 s ] [ CPU TIME: 17274.831815 s ] <<<<< .. + +* Number of generators 163840 + +.. >>>>> [ RES MEM : 3.213596 GB ] [ VIRT MEM : 9.335663 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 253.849855 s ] [ CPU TIME: 17274.890270 s ] <<<<< .. + +* Number of selectors 163840 +* Number of comb teeth 100 +* pt2_n_tasks_max 17 +* PT2 Energy denominator -279.4235604225310 + +.. >>>>> [ RES MEM : 3.229992 GB ] [ VIRT MEM : 9.353191 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 253.906062 s ] [ CPU TIME: 17278.926602 s ] <<<<< .. + +* Number of generators 163840 + +.. >>>>> [ RES MEM : 3.229992 GB ] [ VIRT MEM : 9.353191 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 253.906843 s ] [ CPU TIME: 17278.983033 s ] <<<<< .. + +* Number of selectors 163840 +* Number of comb teeth 100 +* pt2_n_tasks_max 17 +* Number of tasks 231569 +* Number of fragmented tasks 18984 +* Number of threads for PT2 72 +* Memory (Gb) 1.780342656373978 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -279.5938307786 0.236E-02 0.9792552806 0.0314084449 28.2349 + 4 -279.5939571466 0.159E-02 0.9751264589 0.0315708285 35.4598 + 5 -279.5939784990 0.128E-02 0.9731139512 0.0316471420 39.6308 + 7 -279.5945153071 0.949E-03 0.9764890717 0.0317260036 56.4157 + 12 -279.5943254434 0.570E-03 0.9737610976 0.0317429794 60.8932 + 13 -279.5941558474 0.551E-03 0.9736694300 0.0316839789 62.5637 + 14 -279.5938442384 0.600E-03 0.9718623662 0.0316205993 65.5815 + 15 -279.5941084748 0.562E-03 0.9736867892 0.0316556557 70.1567 + 17 -279.5939285798 0.533E-03 0.9725383310 0.0316164567 72.1837 + 18 -279.5936537297 0.574E-03 0.9708642089 0.0315680116 76.6727 + 19 -279.5940036664 0.548E-03 0.9730968291 0.0316212718 80.2845 + 20 -279.5939745634 0.521E-03 0.9727585876 0.0316235598 88.5447 + 23 -279.5937653612 0.470E-03 0.9708593368 0.0316039516 92.2177 + 24 -279.5939075684 0.472E-03 0.9714956672 0.0316308002 94.0487 + 25 -279.5939004880 0.458E-03 0.9711538956 0.0316411614 96.8928 + 26 -279.5940612621 0.469E-03 0.9725084747 0.0316576593 98.0368 + 27 -279.5943453286 0.535E-03 0.9744127582 0.0317023161 100.9951 + 28 -279.5944766088 0.532E-03 0.9746258429 0.0317397422 104.3926 + 29 -279.5944551806 0.514E-03 0.9746113997 0.0317298216 111.2454 + 30 -279.5945685172 0.509E-03 0.9745379126 0.0317711028 112.8576 + 31 -279.5945590620 0.508E-03 0.9745952715 0.0317700178 114.4826 + 33 -279.5946848191 0.484E-03 0.9747518402 0.0318100064 118.5178 + 34 -279.5946946989 0.460E-03 0.9744640069 0.0318218228 123.4877 + 35 -279.5946996491 0.446E-03 0.9745320412 0.0318217989 124.4977 + 36 -279.5946927236 0.434E-03 0.9746335743 0.0318163007 127.3278 + 39 -279.5948975704 0.400E-03 0.9762664260 0.0318395379 133.8207 + 40 -279.5948449455 0.394E-03 0.9760420752 0.0318254811 135.9849 + 41 -279.5948784211 0.385E-03 0.9763199778 0.0318295125 139.2587 + 42 -279.5947342130 0.411E-03 0.9751717080 0.0318156797 142.7073 + 43 -279.5946670620 0.407E-03 0.9749079428 0.0318020589 149.4937 + 47 -279.5947361459 0.375E-03 0.9750734703 0.0318209077 152.4868 + 48 -279.5947352466 0.368E-03 0.9746871316 0.0318308703 153.5848 + 49 -279.5946604505 0.368E-03 0.9742470784 0.0318194667 155.7217 + 50 -279.5946926034 0.349E-03 0.9744843958 0.0318228779 157.2540 + 51 -279.5947379173 0.345E-03 0.9748229767 0.0318304175 161.9367 + 54 -279.5948641906 0.345E-03 0.9755856598 0.0318545979 163.9027 + 55 -279.5948311114 0.340E-03 0.9752211987 0.0318524176 167.3337 + 56 -279.5948418058 0.334E-03 0.9752440634 0.0318557762 168.8825 + 60 -279.5948881647 0.316E-03 0.9752094290 0.0318699006 174.3606 + 62 -279.5948548070 0.301E-03 0.9748972721 0.0318700553 177.4339 + 63 -279.5948852997 0.298E-03 0.9749264100 0.0318797375 181.5745 + 67 -279.5948238344 0.282E-03 0.9750450811 0.0318561874 183.7007 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.073219 GB ] [ VIRT MEM : 9.866802 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 438.317279 s ] [ CPU TIME: 30458.373931 s ] <<<<< .. + +* Number of generators 163840 + +.. >>>>> [ RES MEM : 4.073219 GB ] [ VIRT MEM : 9.866802 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 438.318052 s ] [ CPU TIME: 30458.430061 s ] <<<<< .. + +* Number of selectors 163840 +* Number of comb teeth 100 +* pt2_n_tasks_max 17 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8097683020286146 + +Summary at N_det = 163840 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -279.42356042 +# PT2 -0.17119406 0.00028654 +# rPT2 -0.16591095 0.00027769 +# +# E+PT2 -279.59475448 0.00028654 +# E+rPT2 -279.58947138 0.00027769 +# ============ ============================= + + N_det = 163840 + N_states = 1 + + * State 1 + < S^2 > = 5.220216533483418E-003 + E = -279.423560422531 + Variance = 0.974714448735157 + PT norm = 0.178446130211401 + PT2 = -0.171194059124956 + rPT2 = -0.165910953097077 + E+PT2 = -279.594754481656 +/- 2.865360932569253E-004 + E+rPT2 = -279.589471375628 +/- 2.776934934072109E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.107726554265 + Ven = -1076.43072034578 + Vee = 305.862748656053 + Vecp = 0.000000000000000E+000 + T = 279.036684712927 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1956 -279.63071410 + -0.2425 -279.62444522 + -0.2994 -279.62378648 + -0.3624 -279.62250385 + -0.4258 -279.62190896 + -0.4868 -279.62006897 + -0.5415 -279.61847562 + =========== =================== + +* Number of unique beta determinants 44617 +* Number of unique alpha determinants 44442 + +.. >>>>> [ RES MEM : 4.152969 GB ] [ VIRT MEM : 9.943489 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 443.794909 s ] [ CPU TIME: 30851.519130 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 327680 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.5665004327893257 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -279.4235605437 0.005220 0.410E-02 + 2 -279.4412235143 0.003081 0.403E-03 + 3 -279.4419696009 0.003130 0.641E-04 + 4 -279.4421214498 0.003268 0.214E-04 + 5 -279.4421579080 0.003321 0.414E-05 + 6 -279.4421646209 0.003335 0.179E-06 + 7 -279.4421651593 0.003327 0.204E-07 + 8 -279.4421652086 0.003326 0.186E-08 + 9 -279.4421652137 0.003325 0.181E-09 + 10 -279.4421652142 0.003324 0.146E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.021103 GB ] [ VIRT MEM : 9.873016 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 496.384621 s ] [ CPU TIME: 34578.661789 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.713554 GB ] [ VIRT MEM : 9.505329 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 496.462774 s ] [ CPU TIME: 34584.275332 s ] <<<<< .. + +* Energy of state 1 -279.4421652141673 +* S^2 of state 1 0.3324448676679820E-02 +* Saved determinants 327680 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.715435 GB ] [ VIRT MEM : 9.504234 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 501.686948 s ] [ CPU TIME: 34698.077052 s ] <<<<< .. + +* Number of generators 327680 + +.. >>>>> [ RES MEM : 3.715435 GB ] [ VIRT MEM : 9.504234 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 501.688161 s ] [ CPU TIME: 34698.164381 s ] <<<<< .. + +* Number of selectors 327680 +* Number of comb teeth 100 +* pt2_n_tasks_max 33 +* PT2 Energy denominator -279.4421652141673 + +.. >>>>> [ RES MEM : 3.754456 GB ] [ VIRT MEM : 9.544281 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 501.810900 s ] [ CPU TIME: 34706.979245 s ] <<<<< .. + +* Number of generators 327680 + +.. >>>>> [ RES MEM : 3.754456 GB ] [ VIRT MEM : 9.544281 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 501.812045 s ] [ CPU TIME: 34707.061882 s ] <<<<< .. + +* Number of selectors 327680 +* Number of comb teeth 100 +* pt2_n_tasks_max 33 +* Number of tasks 439424 +* Number of fragmented tasks 21685 +* Number of threads for PT2 72 +* Memory (Gb) 3.555387860536575 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -279.5979987869 0.198E-02 0.9172408366 0.0279243049 58.9889 + 4 -279.5968333980 0.184E-02 0.9085595272 0.0277667923 67.4013 + 5 -279.5966251476 0.124E-02 0.9082852762 0.0277116601 71.1095 + 6 -279.5977563587 0.156E-02 0.9174575272 0.0278569688 85.7532 + 7 -279.5985319900 0.154E-02 0.9219416634 0.0279959812 88.7615 + 8 -279.5982230231 0.140E-02 0.9205706036 0.0279212648 109.0151 + 9 -279.5981402728 0.123E-02 0.9195487641 0.0279318947 111.8758 + 11 -279.5981716493 0.109E-02 0.9184917693 0.0279832011 115.1208 + 14 -279.5980318990 0.988E-03 0.9168847595 0.0279766601 131.0136 + 17 -279.5977204174 0.835E-03 0.9146045888 0.0279473970 138.9306 + 19 -279.5974134887 0.833E-03 0.9128703342 0.0278852121 149.6065 + 20 -279.5975054544 0.795E-03 0.9133908127 0.0279012313 158.9985 + 22 -279.5972350322 0.747E-03 0.9124150264 0.0278355900 164.2215 + 26 -279.5968540290 0.659E-03 0.9089534909 0.0277997163 166.3416 + 27 -279.5971045555 0.682E-03 0.9101795755 0.0278514685 185.9068 + 28 -279.5973892842 0.717E-03 0.9119449595 0.0278950439 188.3558 + 30 -279.5978104746 0.751E-03 0.9146107210 0.0279704122 208.2327 + 33 -279.5978714338 0.700E-03 0.9151487804 0.0279731448 213.4145 + 34 -279.5981959542 0.692E-03 0.9172393386 0.0280273485 219.1811 + 35 -279.5982892112 0.678E-03 0.9176774285 0.0280452682 221.7957 + 36 -279.5981451138 0.675E-03 0.9167357851 0.0280243621 239.1215 + 41 -279.5981766266 0.607E-03 0.9162678793 0.0280524856 240.1415 + 42 -279.5980554340 0.601E-03 0.9154622243 0.0280337995 252.7060 + 44 -279.5981008730 0.582E-03 0.9158192243 0.0280389043 266.0918 + 48 -279.5981090304 0.514E-03 0.9158441036 0.0280393699 272.3443 + 49 -279.5980940300 0.504E-03 0.9156168609 0.0280399025 274.6446 + 50 -279.5981966710 0.513E-03 0.9161508560 0.0280588862 278.3515 + 52 -279.5981074462 0.497E-03 0.9156754254 0.0280398818 284.1706 + 53 -279.5980580738 0.486E-03 0.9155517933 0.0280268006 289.8639 + 54 -279.5980534061 0.477E-03 0.9155680174 0.0280262209 292.0088 + 58 -279.5980050260 0.456E-03 0.9152397798 0.0280184986 293.8075 + 59 -279.5979367316 0.454E-03 0.9146630030 0.0280108619 299.0686 + 60 -279.5979478337 0.434E-03 0.9149617009 0.0280037602 310.9117 + 62 -279.5979686168 0.424E-03 0.9151059439 0.0280054019 313.0485 + 63 -279.5979400510 0.418E-03 0.9148885008 0.0280011778 318.8585 + 67 -279.5978841931 0.397E-03 0.9145116320 0.0279919210 323.0416 + 70 -279.5979594604 0.374E-03 0.9148508949 0.0280083036 324.8856 + 71 -279.5979381794 0.370E-03 0.9147346294 0.0280038641 335.6034 + 74 -279.5980224427 0.360E-03 0.9156394698 0.0280083663 342.9598 + 75 -279.5980317775 0.355E-03 0.9156008707 0.0280121819 344.4177 + 77 -279.5980170193 0.353E-03 0.9157426448 0.0280041760 355.7900 + 80 -279.5979783391 0.341E-03 0.9154347747 0.0279997449 357.3225 + 82 -279.5980228965 0.342E-03 0.9155221533 0.0280122346 363.5064 + 85 -279.5980939155 0.329E-03 0.9160878965 0.0280211285 369.6575 + 86 -279.5980667213 0.326E-03 0.9159550281 0.0280156326 373.6105 + 87 -279.5981535357 0.334E-03 0.9164760009 0.0280307260 378.5239 + 89 -279.5981005999 0.328E-03 0.9161355415 0.0280217793 383.3905 + 91 -279.5980638072 0.328E-03 0.9156958057 0.0280211280 390.0456 + 93 -279.5981468444 0.318E-03 0.9162958347 0.0280327901 392.3386 + 94 -279.5981435444 0.315E-03 0.9162758677 0.0280326835 394.5886 + 96 -279.5981238067 0.311E-03 0.9161005053 0.0280307034 400.6646 + 97 -279.5981027411 0.309E-03 0.9159021736 0.0280286287 402.0995 + 98 -279.5981028616 0.305E-03 0.9158464702 0.0280299435 407.4771 + 103 -279.5981268169 0.298E-03 0.9159473831 0.0280347006 417.0222 + 105 -279.5981103698 0.291E-03 0.9158373302 0.0280323835 424.4338 + 112 -279.5980521153 0.281E-03 0.9155587947 0.0280205841 429.9496 + 113 -279.5980727022 0.279E-03 0.9157468322 0.0280226602 431.2185 + 114 -279.5980734814 0.277E-03 0.9158266045 0.0280209916 437.6453 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.204010 GB ] [ VIRT MEM : 9.585445 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 940.697503 s ] [ CPU TIME: 66095.620257 s ] <<<<< .. + +* Number of generators 327680 + +.. >>>>> [ RES MEM : 4.204010 GB ] [ VIRT MEM : 9.585445 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 940.698643 s ] [ CPU TIME: 66095.702561 s ] <<<<< .. + +* Number of selectors 327680 +* Number of comb teeth 100 +* pt2_n_tasks_max 33 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8269733382524674 + +Summary at N_det = 327680 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -279.44216521 +# PT2 -0.15590827 0.00027657 +# rPT2 -0.15165864 0.00026903 +# +# E+PT2 -279.59807348 0.00027657 +# E+rPT2 -279.59382386 0.00026903 +# ============ ============================= + + N_det = 327680 + N_states = 1 + + * State 1 + < S^2 > = 3.324448676679820E-003 + E = -279.442165214167 + Variance = 0.915826604478772 + PT norm = 0.167394717884472 + PT2 = -0.155908267245545 + rPT2 = -0.151658641723442 + E+PT2 = -279.598073481413 +/- 2.765665628101691E-004 + E+rPT2 = -279.593823855891 +/- 2.690281279045504E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.107726554265 + Ven = -1076.42379851545 + Vee = 305.820737347912 + Vecp = 0.000000000000000E+000 + T = 279.053169399106 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1659 -279.64013854 + -0.1956 -279.63365609 + -0.2425 -279.62736897 + -0.2994 -279.62574326 + -0.3624 -279.62416946 + -0.4258 -279.62333692 + -0.4868 -279.62160549 + =========== =================== + +* Number of unique beta determinants 88063 +* Number of unique alpha determinants 87340 + +.. >>>>> [ RES MEM : 4.337448 GB ] [ VIRT MEM : 9.714420 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 955.154062 s ] [ CPU TIME: 67132.578174 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 655360 +* Number of threads for diagonalization 72 +* Memory(Gb) 1.129416972398758 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -279.4421652334 0.003324 0.160E-02 + 2 -279.4492515772 0.003308 0.243E-03 + 3 -279.4496248693 0.003428 0.557E-04 + 4 -279.4497611996 0.003573 0.219E-04 + 5 -279.4498086549 0.003637 0.144E-05 + 6 -279.4498132241 0.003640 0.155E-06 + 7 -279.4498137454 0.003628 0.285E-07 + 8 -279.4498138146 0.003622 0.401E-08 + 9 -279.4498138257 0.003621 0.775E-09 + 10 -279.4498138275 0.003620 0.102E-09 + 11 -279.4498138278 0.003620 0.144E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.961842 GB ] [ VIRT MEM : 10.428471 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1108.964511 s ] [ CPU TIME: 77971.179345 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.317326 GB ] [ VIRT MEM : 9.694572 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1109.042908 s ] [ CPU TIME: 77976.810366 s ] <<<<< .. + +* Energy of state 1 -279.4498138277677 +* S^2 of state 1 0.3620172347038788E-02 +* Saved determinants 655360 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.315243 GB ] [ VIRT MEM : 9.689678 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1117.438971 s ] [ CPU TIME: 78132.557517 s ] <<<<< .. + +* Number of generators 655355 + +.. >>>>> [ RES MEM : 4.315243 GB ] [ VIRT MEM : 9.689678 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1117.440937 s ] [ CPU TIME: 78132.699016 s ] <<<<< .. + +* Number of selectors 655355 +* Number of comb teeth 100 +* pt2_n_tasks_max 66 +* PT2 Energy denominator -279.4498138277677 + +.. >>>>> [ RES MEM : 4.373173 GB ] [ VIRT MEM : 9.748276 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1117.753127 s ] [ CPU TIME: 78155.001431 s ] <<<<< .. + +* Number of generators 655355 + +.. >>>>> [ RES MEM : 4.373173 GB ] [ VIRT MEM : 9.748276 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1117.755024 s ] [ CPU TIME: 78155.138123 s ] <<<<< .. + +* Number of selectors 655355 +* Number of comb teeth 100 +* pt2_n_tasks_max 66 +* Number of tasks 871374 +* Number of fragmented tasks 23237 +* Number of threads for PT2 72 +* Memory (Gb) 7.105514909513294 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -279.5995889110 0.340E-02 0.8972692241 0.0263885941 110.2623 + 4 -279.5999538685 0.231E-02 0.8971868020 0.0265005258 119.9108 + 5 -279.6004515279 0.199E-02 0.9010609941 0.0265691616 139.2183 + 6 -279.6000438897 0.166E-02 0.8967997878 0.0265425876 160.9493 + 7 -279.5997840503 0.141E-02 0.8933255232 0.0265622212 171.1603 + 8 -279.6000871254 0.128E-02 0.8957606654 0.0265930639 178.7893 + 9 -279.5998680340 0.115E-02 0.8947320970 0.0265411457 192.5668 + 11 -279.6000701852 0.103E-02 0.8959862978 0.0266064503 197.5936 + 12 -279.6002832832 0.960E-03 0.8967317626 0.0266563361 202.5533 + 13 -279.5996889505 0.107E-02 0.8936788810 0.0265373648 212.6500 + 14 -279.5997627499 0.992E-03 0.8942532247 0.0265446500 236.1153 + 15 -279.5997393545 0.922E-03 0.8939080922 0.0265439452 241.8953 + 18 -279.5995788921 0.752E-03 0.8929352148 0.0265125702 254.2753 + 20 -279.5992835388 0.696E-03 0.8916127471 0.0264408247 278.4963 + 21 -279.5991767423 0.670E-03 0.8912166048 0.0264156722 289.1563 + 24 -279.5990468172 0.628E-03 0.8908058392 0.0263827504 301.9913 + 26 -279.5990144643 0.579E-03 0.8906271342 0.0263727458 308.4683 + 27 -279.5991742830 0.580E-03 0.8913746990 0.0264058858 318.1933 + 28 -279.5990414131 0.574E-03 0.8895914028 0.0264111018 321.9563 + 29 -279.5988101926 0.601E-03 0.8877726937 0.0263805039 331.1387 + 30 -279.5987777104 0.581E-03 0.8875283312 0.0263765504 365.9153 + 32 -279.5987488895 0.530E-03 0.8883549236 0.0263377841 396.8303 + 34 -279.5984580144 0.547E-03 0.8861844837 0.0262991905 409.3783 + 39 -279.5987763994 0.497E-03 0.8875452053 0.0263713200 411.6973 + 40 -279.5987662642 0.484E-03 0.8875053049 0.0263682993 420.8256 + 41 -279.5987941012 0.461E-03 0.8877576668 0.0263698426 439.2624 + 42 -279.5988465204 0.453E-03 0.8881741650 0.0263754520 447.7185 + 43 -279.5989658430 0.458E-03 0.8888522452 0.0263984166 461.9952 + 45 -279.5989544576 0.444E-03 0.8883094276 0.0264080160 463.0137 + 49 -279.5993096930 0.431E-03 0.8908102898 0.0264569777 472.3093 + 50 -279.5992635663 0.424E-03 0.8906210700 0.0264467202 477.6783 + 51 -279.5993151841 0.419E-03 0.8908412470 0.0264562705 505.6103 + 54 -279.5993839705 0.400E-03 0.8910544504 0.0264714380 513.9864 + 58 -279.5993125537 0.396E-03 0.8908621050 0.0264574659 534.8966 + 60 -279.5993247316 0.383E-03 0.8908780775 0.0264608887 538.0663 + 63 -279.5993828503 0.381E-03 0.8910154408 0.0264769647 561.5076 + 68 -279.5994375411 0.366E-03 0.8914766195 0.0264829655 573.2192 + 71 -279.5992854549 0.357E-03 0.8901579175 0.0264674727 586.8844 + 74 -279.5992828444 0.347E-03 0.8901261755 0.0264683086 596.5103 + 77 -279.5991625336 0.332E-03 0.8893860653 0.0264479655 621.4233 + 81 -279.5991941404 0.321E-03 0.8896498235 0.0264529701 634.6543 + 84 -279.5991726624 0.316E-03 0.8899169094 0.0264370288 649.9609 + 87 -279.5992390363 0.309E-03 0.8902118903 0.0264498870 661.3593 + 90 -279.5992453431 0.300E-03 0.8903040658 0.0264490334 675.7053 + 91 -279.5992397959 0.297E-03 0.8901939371 0.0264494348 683.1848 + 92 -279.5992139356 0.294E-03 0.8900465145 0.0264457198 686.1642 + 96 -279.5993580315 0.299E-03 0.8910196459 0.0264677418 690.4155 + 97 -279.5993407021 0.297E-03 0.8909646301 0.0264633379 692.5955 + 98 -279.5993084104 0.295E-03 0.8907533731 0.0264583118 709.8456 + 103 -279.5992598596 0.286E-03 0.8904273311 0.0264512154 713.3102 + 104 -279.5992529262 0.283E-03 0.8904202889 0.0264496685 751.7662 + 110 -279.5993095330 0.270E-03 0.8908318312 0.0264586897 755.8023 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.116932 GB ] [ VIRT MEM : 10.155972 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1876.140038 s ] [ CPU TIME: 132408.747875 s ] <<<<< .. + +* Number of generators 655355 + +.. >>>>> [ RES MEM : 5.116932 GB ] [ VIRT MEM : 10.155972 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1876.141944 s ] [ CPU TIME: 132408.883168 s ] <<<<< .. + +* Number of selectors 655355 +* Number of comb teeth 100 +* pt2_n_tasks_max 66 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8341594266829816 + +Summary at N_det = 655360 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -279.44981383 +# PT2 -0.14948165 0.00026576 +# rPT2 -0.14562839 0.00025891 +# +# E+PT2 -279.59929548 0.00026576 +# E+rPT2 -279.59544222 0.00025891 +# ============ ============================= + + N_det = 655360 + N_states = 1 + + * State 1 + < S^2 > = 3.620172347038788E-003 + E = -279.449813827768 + Variance = 0.890618884810152 + PT norm = 0.162663741841485 + PT2 = -0.149481647270707 + rPT2 = -0.145628393817030 + E+PT2 = -279.599295475038 +/- 2.657597841296713E-004 + E+rPT2 = -279.595442221585 +/- 2.589091785553839E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.107726554265 + Ven = -1076.41919993419 + Vee = 305.798575737092 + Vecp = 0.000000000000000E+000 + T = 279.063083815065 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1517 -279.63452519 + -0.1659 -279.63867096 + -0.1956 -279.63427337 + -0.2425 -279.62860917 + -0.2994 -279.62677219 + -0.3624 -279.62514710 + -0.4258 -279.62423922 + =========== =================== + +* Number of unique beta determinants 171815 +* Number of unique alpha determinants 168166 + +.. >>>>> [ RES MEM : 5.153214 GB ] [ VIRT MEM : 10.256706 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1910.030407 s ] [ CPU TIME: 134812.426795 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1310720 +* Number of threads for diagonalization 72 +* Memory(Gb) 2.245974004268646 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -279.4498138367 0.003620 0.784E-03 + 2 -279.4532819784 0.004132 0.771E-04 + 3 -279.4534007510 0.004262 0.166E-04 + 4 -279.4534329532 0.004415 0.423E-05 + 5 -279.4534426191 0.004515 0.644E-06 + 6 -279.4534441957 0.004531 0.114E-06 + 7 -279.4534444418 0.004532 0.185E-07 + 8 -279.4534444971 0.004529 0.359E-08 + 9 -279.4534445063 0.004528 0.438E-09 + 10 -279.4534445076 0.004527 0.890E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 5.815254 GB ] [ VIRT MEM : 11.149887 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2234.260395 s ] [ CPU TIME: 157453.169563 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.584927 GB ] [ VIRT MEM : 9.683567 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2234.405647 s ] [ CPU TIME: 157458.812632 s ] <<<<< .. + +* Energy of state 1 -279.4534445076283 +* S^2 of state 1 0.4526900476408840E-02 +* Saved determinants 1310720 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.600086 GB ] [ VIRT MEM : 9.698250 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2251.674484 s ] [ CPU TIME: 157727.125640 s ] <<<<< .. + +* Number of generators 1310600 + +.. >>>>> [ RES MEM : 4.600086 GB ] [ VIRT MEM : 9.698250 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2251.677771 s ] [ CPU TIME: 157727.361968 s ] <<<<< .. + +* Number of selectors 1310600 +* Number of comb teeth 100 +* pt2_n_tasks_max 132 +* PT2 Energy denominator -279.4534445076283 + +.. >>>>> [ RES MEM : 4.770584 GB ] [ VIRT MEM : 9.869179 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2252.400282 s ] [ CPU TIME: 157778.674762 s ] <<<<< .. + +* Number of generators 1310600 + +.. >>>>> [ RES MEM : 4.770584 GB ] [ VIRT MEM : 9.869179 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2252.403513 s ] [ CPU TIME: 157778.907141 s ] <<<<< .. + +* Number of selectors 1310600 +* Number of comb teeth 100 +* pt2_n_tasks_max 132 +* Number of tasks 1662378 +* Number of fragmented tasks 23949 +* Number of threads for PT2 72 +* Memory (Gb) 14.20576616376638 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -279.6021078766 0.331E-02 0.8914709971 0.0261507091 226.2312 + 4 -279.6028950079 0.238E-02 0.8923768448 0.0263873599 243.0181 + 5 -279.6022330007 0.185E-02 0.8912475435 0.0261823577 283.0451 + 6 -279.6019859959 0.151E-02 0.8927867058 0.0260836917 298.9152 + 7 -279.6018639559 0.127E-02 0.8911659245 0.0260825670 326.2992 + 8 -279.6013474391 0.124E-02 0.8873670050 0.0259981779 380.5052 + 13 -279.6006776895 0.898E-03 0.8816576259 0.0259138002 432.2762 + 15 -279.6004828588 0.812E-03 0.8804937493 0.0258778398 452.0461 + 18 -279.6003105884 0.743E-03 0.8785435993 0.0258677064 467.4802 + 19 -279.6002654736 0.704E-03 0.8789800029 0.0258390831 511.3874 + 20 -279.6004882141 0.747E-03 0.8810449347 0.0258520848 539.5388 + 23 -279.6002691948 0.676E-03 0.8788360534 0.0258371739 570.1981 + 24 -279.6007249865 0.794E-03 0.8819284138 0.0259057921 573.0149 + 25 -279.6007577622 0.762E-03 0.8818196232 0.0259167311 605.6852 + 26 -279.6007319846 0.724E-03 0.8819575676 0.0259018500 616.4979 + 28 -279.6005306627 0.688E-03 0.8802406307 0.0258854896 644.8761 + 29 -279.6007562928 0.702E-03 0.8817700739 0.0259216899 653.9521 + 30 -279.6008441078 0.683E-03 0.8821400149 0.0259418437 707.0002 + 32 -279.6006458561 0.659E-03 0.8803456144 0.0259306239 712.9321 + 33 -279.6008049831 0.659E-03 0.8810466639 0.0259667720 719.4390 + 34 -279.6006626870 0.655E-03 0.8798039725 0.0259528193 735.6047 + 35 -279.6008144324 0.654E-03 0.8807125459 0.0259781632 760.2370 + 36 -279.6007021030 0.625E-03 0.8802062003 0.0259532723 787.9238 + 39 -279.6005062690 0.605E-03 0.8787753775 0.0259289432 820.4501 + 43 -279.6001035522 0.588E-03 0.8763448522 0.0258588044 882.4391 + 47 -279.6000677083 0.538E-03 0.8761191805 0.0258512615 906.4802 + 49 -279.6001006577 0.516E-03 0.8761693685 0.0258601369 929.3556 + 51 -279.6002505885 0.517E-03 0.8768306016 0.0258907095 965.2272 + 58 -279.6007155954 0.484E-03 0.8806036491 0.0259435551 1020.3791 + 63 -279.6005583308 0.463E-03 0.8795130728 0.0259199342 1032.8692 + 67 -279.6003809281 0.445E-03 0.8781956205 0.0258974056 1062.4961 + 68 -279.6003420798 0.430E-03 0.8777853866 0.0258958798 1081.5161 + 73 -279.6002515822 0.421E-03 0.8772272970 0.0258830019 1141.0217 + 78 -279.6003084010 0.398E-03 0.8776988629 0.0258892111 1186.4522 + 83 -279.6001863595 0.383E-03 0.8769235988 0.0258680710 1193.3881 + 84 -279.6001609509 0.371E-03 0.8766231559 0.0258671337 1207.8021 + 89 -279.6000867530 0.355E-03 0.8763618603 0.0258501289 1231.9018 + 91 -279.6000421649 0.348E-03 0.8760611970 0.0258426132 1255.6101 + 93 -279.5999930686 0.338E-03 0.8759786747 0.0258275344 1299.1961 + 103 -279.5999420563 0.316E-03 0.8758037271 0.0258164717 1315.9840 + 104 -279.5999320050 0.313E-03 0.8757852609 0.0258137220 1379.0046 + 109 -279.5999405589 0.302E-03 0.8758937994 0.0258134477 1394.1382 + 112 -279.5998118053 0.284E-03 0.8750246794 0.0257939623 1398.7291 + 113 -279.5998023436 0.282E-03 0.8750577605 0.0257898497 1404.2681 + 117 -279.5997329875 0.275E-03 0.8747203597 0.0257770313 1455.4859 + 124 -279.5997700310 0.264E-03 0.8748083832 0.0257881845 1461.2657 + 126 -279.5997880680 0.256E-03 0.8749566090 0.0257914834 1506.3216 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.864639 GB ] [ VIRT MEM : 10.811230 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3771.596917 s ] [ CPU TIME: 266262.769776 s ] <<<<< .. + +* Number of generators 1310600 + +.. >>>>> [ RES MEM : 5.864639 GB ] [ VIRT MEM : 10.811230 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3771.600184 s ] [ CPU TIME: 266263.004435 s ] <<<<< .. + +* Number of selectors 1310600 +* Number of comb teeth 100 +* pt2_n_tasks_max 132 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8376830031535876 + +Summary at N_det = 1310720 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -279.45344451 +# PT2 -0.14631645 0.00025241 +# rPT2 -0.14263823 0.00024607 +# +# E+PT2 -279.59976096 0.00025241 +# E+rPT2 -279.59608273 0.00024607 +# ============ ============================= + + N_det = 1310720 + N_states = 1 + + * State 1 + < S^2 > = 4.526900476408840E-003 + E = -279.453444507628 + Variance = 0.874792576680173 + PT norm = 0.160583501774630 + PT2 = -0.146316447695195 + rPT2 = -0.142638227027875 + E+PT2 = -279.599760955323 +/- 2.524123310092204E-004 + E+rPT2 = -279.596082734656 +/- 2.460669866051622E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.107726554265 + Ven = -1076.42130751706 + Vee = 305.789745088685 + Vecp = 0.000000000000000E+000 + T = 279.070391366485 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1456 -279.62663677 + -0.1517 -279.63221915 + -0.1659 -279.63727854 + -0.1956 -279.63422725 + -0.2425 -279.62913138 + -0.2994 -279.62729259 + -0.3624 -279.62569712 + =========== =================== + +* Number of unique beta determinants 330062 +* Number of unique alpha determinants 331828 + +.. >>>>> [ RES MEM : 5.525875 GB ] [ VIRT MEM : 10.929169 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3849.652070 s ] [ CPU TIME: 271763.684813 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 2621440 +* Number of threads for diagonalization 72 +* Memory(Gb) 4.456958491355181 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -279.4534445087 0.004527 0.336E-03 + 2 -279.4550072487 0.004940 0.144E-04 + 3 -279.4550378309 0.004957 0.335E-05 + 4 -279.4550423375 0.004986 0.416E-06 + 5 -279.4550433773 0.005005 0.848E-07 + 6 -279.4550435819 0.005005 0.165E-07 + 7 -279.4550436201 0.005007 0.183E-08 + 8 -279.4550436259 0.005008 0.468E-09 + 9 -279.4550436271 0.005007 0.840E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 7.821747 GB ] [ VIRT MEM : 13.807774 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4543.694364 s ] [ CPU TIME: 318890.361546 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.478157 GB ] [ VIRT MEM : 10.876610 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4543.971163 s ] [ CPU TIME: 318896.363607 s ] <<<<< .. + +* Energy of state 1 -279.4550436271385 +* S^2 of state 1 0.5007241056466940E-02 +* Saved determinants 2621440 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.301041 GB ] [ VIRT MEM : 10.700386 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4579.419434 s ] [ CPU TIME: 319396.285196 s ] <<<<< .. + +* Number of generators 2620631 + +.. >>>>> [ RES MEM : 5.301041 GB ] [ VIRT MEM : 10.700386 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4579.425524 s ] [ CPU TIME: 319396.710616 s ] <<<<< .. + +* Number of selectors 2620631 +* Number of comb teeth 100 +* pt2_n_tasks_max 263 +* PT2 Energy denominator -279.4550436271385 + +.. >>>>> [ RES MEM : 5.604939 GB ] [ VIRT MEM : 11.006378 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4581.209138 s ] [ CPU TIME: 319504.500250 s ] <<<<< .. + +* Number of generators 2620631 + +.. >>>>> [ RES MEM : 5.604939 GB ] [ VIRT MEM : 11.006378 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4581.215219 s ] [ CPU TIME: 319504.936931 s ] <<<<< .. + +* Number of selectors 2620631 +* Number of comb teeth 100 +* pt2_n_tasks_max 263 +* Number of tasks 3211962 +* Number of fragmented tasks 24141 +* Number of threads for PT2 72 +* Memory (Gb) 28.40621946517378 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -279.6003013505 0.359E-02 0.8751079953 0.0253707153 366.2466 + 4 -279.5997461276 0.249E-02 0.8714930756 0.0253025644 412.6437 + 5 -279.6009411291 0.232E-02 0.8774802202 0.0255498352 475.4812 + 6 -279.6012267744 0.189E-02 0.8784529249 0.0256195211 549.2512 + 7 -279.6008377469 0.164E-02 0.8759292755 0.0255630027 562.5789 + 8 -279.6007605947 0.142E-02 0.8740356461 0.0255995877 630.0926 + 9 -279.6004828302 0.128E-02 0.8716427319 0.0255646991 661.3026 + 10 -279.6005216566 0.114E-02 0.8724910487 0.0255577506 689.3077 + 12 -279.6005489576 0.108E-02 0.8698602965 0.0256454825 745.0518 + 13 -279.6004098314 0.999E-03 0.8691714387 0.0256210242 782.6228 + 14 -279.6010878993 0.115E-02 0.8735356514 0.0257280620 849.1956 + 15 -279.6010643256 0.107E-02 0.8735155388 0.0257168620 872.8138 + 17 -279.6011663701 0.919E-03 0.8738308563 0.0257360657 902.7137 + 18 -279.6011216906 0.866E-03 0.8732754231 0.0257341936 916.7406 + 19 -279.6008064185 0.879E-03 0.8714119086 0.0256833078 962.1759 + 20 -279.6007920426 0.808E-03 0.8712499100 0.0256735367 1051.5586 + 22 -279.6003290147 0.800E-03 0.8682116093 0.0255993106 1086.9385 + 23 -279.6002258231 0.771E-03 0.8678704113 0.0255763331 1093.8773 + 24 -279.6001522702 0.741E-03 0.8681419871 0.0255415108 1147.9866 + 26 -279.6000859776 0.742E-03 0.8679417280 0.0255233810 1188.7418 + 27 -279.6001595908 0.717E-03 0.8685104328 0.0255350415 1251.7577 + 28 -279.6002816108 0.702E-03 0.8692912883 0.0255546312 1297.7586 + 29 -279.6004114679 0.690E-03 0.8705486594 0.0255658908 1317.8026 + 30 -279.6003362207 0.670E-03 0.8698826529 0.0255575743 1333.5932 + 31 -279.6001302466 0.641E-03 0.8688664666 0.0255199612 1371.3609 + 32 -279.6001913082 0.624E-03 0.8692958100 0.0255289439 1405.5568 + 33 -279.6003028890 0.615E-03 0.8697164120 0.0255534667 1411.9818 + 34 -279.6002632326 0.598E-03 0.8694223335 0.0255483931 1477.3777 + 35 -279.6002531143 0.580E-03 0.8693043151 0.0255463710 1488.0158 + 37 -279.6003342488 0.565E-03 0.8693083464 0.0255738088 1502.4858 + 39 -279.6006378649 0.579E-03 0.8717213902 0.0256103708 1553.7887 + 40 -279.6005882330 0.566E-03 0.8711269611 0.0256104431 1604.5807 + 41 -279.6006893637 0.542E-03 0.8719789404 0.0256192426 1667.9988 + 42 -279.6008444374 0.551E-03 0.8729939086 0.0256439339 1681.1086 + 43 -279.6007632085 0.544E-03 0.8724663787 0.0256321075 1753.1833 + 46 -279.6006952117 0.517E-03 0.8724342995 0.0256144941 1774.5681 + 47 -279.6007642762 0.511E-03 0.8733947386 0.0256128019 1789.0718 + 48 -279.6007019562 0.504E-03 0.8728530356 0.0256066107 1862.1248 + 49 -279.6007291435 0.500E-03 0.8733317390 0.0255981488 1868.8006 + 53 -279.6010040157 0.490E-03 0.8746557763 0.0256531680 1911.6197 + 54 -279.6009156933 0.489E-03 0.8741629690 0.0256378861 1955.5427 + 58 -279.6007507946 0.466E-03 0.8735900295 0.0256012492 2014.4464 + 59 -279.6007611172 0.458E-03 0.8736663291 0.0256021453 2041.5877 + 61 -279.6008847788 0.452E-03 0.8744809543 0.0256212402 2066.2211 + 64 -279.6009540811 0.437E-03 0.8750719257 0.0256309637 2105.4093 + 67 -279.6009429464 0.449E-03 0.8748911169 0.0256336415 2161.7366 + 71 -279.6009222459 0.424E-03 0.8747569169 0.0256294225 2217.3545 + 73 -279.6009072362 0.414E-03 0.8746137616 0.0256296282 2230.9484 + 74 -279.6009557379 0.411E-03 0.8749068141 0.0256384983 2234.3297 + 75 -279.6009483385 0.406E-03 0.8748507210 0.0256378120 2264.0411 + 77 -279.6008094146 0.407E-03 0.8741488771 0.0256098199 2278.6367 + 78 -279.6007726111 0.403E-03 0.8739047552 0.0256034136 2341.2216 + 79 -279.6006809687 0.409E-03 0.8732278216 0.0255906438 2360.1217 + 80 -279.6006534139 0.408E-03 0.8728840237 0.0255918901 2391.9367 + 84 -279.6006979458 0.402E-03 0.8731331430 0.0255994837 2394.8076 + 86 -279.6007648013 0.396E-03 0.8734859852 0.0256124777 2441.1867 + 87 -279.6007927276 0.392E-03 0.8737905066 0.0256141185 2452.0089 + 89 -279.6006948275 0.390E-03 0.8731412409 0.0255970720 2473.7759 + 91 -279.6006573510 0.383E-03 0.8728547150 0.0255921069 2554.6459 + 96 -279.6007174485 0.373E-03 0.8735729335 0.0255921284 2592.5187 + 97 -279.6007352130 0.369E-03 0.8738420926 0.0255909254 2696.2275 + 104 -279.6005988337 0.351E-03 0.8728347352 0.0255719342 2701.4296 + 105 -279.6005593595 0.350E-03 0.8725755902 0.0255655416 2717.9548 + 106 -279.6005830550 0.333E-03 0.8728561518 0.0255651906 2739.2336 + 111 -279.6006351521 0.320E-03 0.8730124005 0.0255788209 2818.3326 + 113 -279.6007105249 0.319E-03 0.8735055594 0.0255904656 2833.0796 + 114 -279.6007648112 0.321E-03 0.8738815335 0.0255978513 2857.0746 + 120 -279.6006137199 0.299E-03 0.8729363823 0.0255747705 2872.2761 + 121 -279.6005936815 0.297E-03 0.8727721562 0.0255721209 2880.9969 + 123 -279.6006022628 0.293E-03 0.8727956285 0.0255748302 2922.0837 + 124 -279.6006221754 0.291E-03 0.8729428301 0.0255776157 2976.1986 + 125 -279.6006109916 0.289E-03 0.8728568979 0.0255761996 2987.2132 + 126 -279.6005935869 0.287E-03 0.8728169600 0.0255716916 3001.3699 + 128 -279.6005466137 0.274E-03 0.8724152130 0.0255672915 3007.1390 + 129 -279.6005671285 0.272E-03 0.8725526306 0.0255706318 3104.5761 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.512241 GB ] [ VIRT MEM : 12.098061 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7696.130959 s ] [ CPU TIME: 539972.008716 s ] <<<<< .. + +* Number of generators 2620631 + +.. >>>>> [ RES MEM : 7.512241 GB ] [ VIRT MEM : 12.098061 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7696.137246 s ] [ CPU TIME: 539972.459599 s ] <<<<< .. + +* Number of selectors 2620631 +* Number of comb teeth 100 +* pt2_n_tasks_max 263 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8387315202949612 + +Summary at N_det = 2621440 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -279.45504363 +# PT2 -0.14547315 0.00026172 +# rPT2 -0.14184714 0.00025520 +# +# E+PT2 -279.60051677 0.00026172 +# E+rPT2 -279.59689077 0.00025520 +# ============ ============================= + + N_det = 2621440 + N_states = 1 + + * State 1 + < S^2 > = 5.007241056466940E-003 + E = -279.455043627138 + Variance = 0.872244413298286 + PT norm = 0.159883642643564 + PT2 = -0.145473145611250 + rPT2 = -0.141847138530962 + E+PT2 = -279.600516772750 +/- 2.617222350425769E-004 + E+rPT2 = -279.596890765669 +/- 2.551986483465889E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.107726554265 + Ven = -1076.42290122605 + Vee = 305.786417738354 + Vecp = 0.000000000000000E+000 + T = 279.073713306295 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1426 -279.74177580 + -0.1456 -279.64439064 + -0.1517 -279.63729687 + -0.1659 -279.63858779 + -0.1956 -279.63497093 + -0.2425 -279.62985341 + -0.2994 -279.62790244 + =========== =================== + +* Number of unique beta determinants 606685 +* Number of unique alpha determinants 619473 + +.. >>>>> [ RES MEM : 6.978615 GB ] [ VIRT MEM : 12.608425 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7897.967771 s ] [ CPU TIME: 554049.279853 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 5242880 +* Number of threads for diagonalization 72 +* Memory(Gb) 8.783268965780735 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -279.4550436285 0.005007 0.356E-03 + 2 -279.4567444327 0.005537 0.146E-04 + 3 -279.4567779904 0.005588 0.361E-05 + 4 -279.4567827191 0.005626 0.380E-06 + 5 -279.4567837564 0.005654 0.739E-07 + 6 -279.4567840027 0.005665 0.192E-07 + 7 -279.4567840503 0.005670 0.270E-08 + 8 -279.4567840585 0.005670 0.574E-09 + 9 -279.4567840601 0.005669 0.975E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 11.613270 GB ] [ VIRT MEM : 18.411228 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9682.497990 s ] [ CPU TIME: 678396.234055 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 6.769505 GB ] [ VIRT MEM : 12.393635 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9682.981948 s ] [ CPU TIME: 678403.341748 s ] <<<<< .. + +* Energy of state 1 -279.4567840600502 +* S^2 of state 1 0.5669408172048336E-02 +* Saved determinants 5242880 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 6.308094 GB ] [ VIRT MEM : 11.575317 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9749.852154 s ] [ CPU TIME: 679333.974339 s ] <<<<< .. + +* Number of generators 5240390 + +.. >>>>> [ RES MEM : 6.308094 GB ] [ VIRT MEM : 11.575317 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9749.863857 s ] [ CPU TIME: 679334.815175 s ] <<<<< .. + +* Number of selectors 5240390 +* Number of comb teeth 100 +* pt2_n_tasks_max 525 +* PT2 Energy denominator -279.4567840600502 + +.. >>>>> [ RES MEM : 7.315590 GB ] [ VIRT MEM : 12.586407 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9753.626158 s ] [ CPU TIME: 679528.913527 s ] <<<<< .. + +* Number of generators 5240390 + +.. >>>>> [ RES MEM : 7.315590 GB ] [ VIRT MEM : 12.586407 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9753.637343 s ] [ CPU TIME: 679528.924628 s ] <<<<< .. + +* Number of selectors 5240390 +* Number of comb teeth 100 +* pt2_n_tasks_max 525 +* Number of tasks 6218755 +* Number of fragmented tasks 24361 +* Number of threads for PT2 72 +* Memory (Gb) 29.34305707849562 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -279.5975652967 0.164E-02 0.8481325028 0.0246630702 730.2056 + 4 -279.5988892358 0.182E-02 0.8555921396 0.0249226320 767.5969 + 5 -279.5989051555 0.140E-02 0.8564981369 0.0249098441 910.8955 + 6 -279.5991113134 0.114E-02 0.8568657132 0.0249576238 1042.8925 + 7 -279.5996168111 0.109E-02 0.8585193593 0.0250786577 1182.9409 + 8 -279.5996383920 0.948E-03 0.8597834058 0.0250491245 1332.6650 + 9 -279.5997316156 0.838E-03 0.8599509016 0.0250885101 1403.2975 + 10 -279.5993909637 0.825E-03 0.8579521432 0.0250427422 1473.7543 + 11 -279.5996825445 0.797E-03 0.8589279650 0.0251121933 1539.5645 + 12 -279.5998337600 0.743E-03 0.8608345180 0.0251018108 1594.6245 + 13 -279.5999257216 0.688E-03 0.8610886997 0.0251227275 1661.1294 + 14 -279.6001012498 0.661E-03 0.8617891938 0.0251620472 1772.9269 + 15 -279.6001658111 0.618E-03 0.8627696590 0.0251576647 1902.6045 + 17 -279.6003111007 0.586E-03 0.8625091300 0.0252144355 1956.6122 + 18 -279.6002965301 0.552E-03 0.8623720282 0.0252115340 2088.4786 + 19 -279.6001707329 0.537E-03 0.8621017252 0.0251743160 2119.2341 + 20 -279.6003207117 0.581E-03 0.8628799031 0.0251964617 2240.0395 + 21 -279.6003457129 0.553E-03 0.8629025708 0.0252040452 2248.9836 + 22 -279.6003415064 0.527E-03 0.8630543961 0.0251948068 2315.9865 + 23 -279.6002740707 0.508E-03 0.8629707639 0.0251755170 2332.0344 + 24 -279.6004230445 0.508E-03 0.8636468460 0.0252057930 2449.8737 + 25 -279.6004624396 0.489E-03 0.8639072365 0.0252139524 2494.2964 + 26 -279.6004979902 0.448E-03 0.8642417639 0.0252150966 2521.2923 + 27 -279.6004167525 0.438E-03 0.8631816634 0.0252174627 2662.4502 + 28 -279.6005776080 0.452E-03 0.8641582442 0.0252451307 2764.8054 + 29 -279.6006779381 0.448E-03 0.8650045613 0.0252539998 2865.5345 + 30 -279.6007110874 0.434E-03 0.8653217027 0.0252548726 2881.5052 + 31 -279.6005831398 0.439E-03 0.8646669468 0.0252288448 2936.6939 + 32 -279.6003415066 0.463E-03 0.8630073505 0.0251930623 3095.5564 + 34 -279.6003064455 0.438E-03 0.8628054666 0.0251865258 3209.0775 + 35 -279.6003195731 0.425E-03 0.8627186410 0.0251928922 3269.6730 + 37 -279.6003560994 0.411E-03 0.8631800542 0.0251878985 3348.5589 + 38 -279.6004679493 0.415E-03 0.8637038553 0.0252119877 3366.8005 + 39 -279.6004945442 0.405E-03 0.8641262651 0.0252062028 3407.5856 + 40 -279.6004667060 0.396E-03 0.8643562630 0.0251907128 3457.1586 + 41 -279.6003941971 0.393E-03 0.8641722706 0.0251694052 3561.3584 + 42 -279.6002593778 0.389E-03 0.8631269837 0.0251545187 3658.6298 + 43 -279.6002698730 0.379E-03 0.8629341447 0.0251626641 3789.3073 + 47 -279.6005955276 0.377E-03 0.8654389975 0.0252014569 3939.8146 + 49 -279.6006654119 0.368E-03 0.8654924839 0.0252215400 3982.8786 + 50 -279.6008049038 0.387E-03 0.8666671571 0.0252352280 4061.4157 + 51 -279.6007845801 0.380E-03 0.8661981519 0.0252412471 4075.0715 + 52 -279.6007713920 0.372E-03 0.8660974055 0.0252387088 4125.8944 + 53 -279.6008606439 0.369E-03 0.8666857898 0.0252517615 4151.8981 + 54 -279.6008488635 0.362E-03 0.8664414733 0.0252535653 4179.9866 + 55 -279.6007065814 0.383E-03 0.8654272009 0.0252334015 4187.5716 + 56 -279.6008501897 0.403E-03 0.8662591020 0.0252591415 4316.7375 + 58 -279.6010003082 0.403E-03 0.8669022568 0.0252907503 4330.4022 + 60 -279.6008768788 0.408E-03 0.8662191589 0.0252663366 4345.0333 + 61 -279.6007931299 0.410E-03 0.8656769088 0.0252519216 4450.4653 + 62 -279.6008817007 0.413E-03 0.8661236226 0.0252689800 4470.7888 + 63 -279.6008479037 0.407E-03 0.8659216725 0.0252631113 4527.2305 + 65 -279.6008293270 0.400E-03 0.8657245488 0.0252624769 4531.2397 + 67 -279.6008308707 0.388E-03 0.8658874189 0.0252595599 4596.5487 + 68 -279.6008699386 0.384E-03 0.8660877424 0.0252666525 4637.4198 + 69 -279.6008367236 0.380E-03 0.8660422350 0.0252570627 4686.7445 + 70 -279.6007905439 0.377E-03 0.8656780020 0.0252515264 4727.8827 + 73 -279.6007600462 0.377E-03 0.8657174060 0.0252385555 4756.2885 + 74 -279.6007773452 0.381E-03 0.8656482358 0.0252471000 4887.1653 + 76 -279.6007883760 0.371E-03 0.8659579355 0.0252425154 4924.3927 + 77 -279.6007659721 0.367E-03 0.8658929758 0.0252362026 4961.3292 + 78 -279.6007224370 0.365E-03 0.8657600074 0.0252255995 4982.2479 + 80 -279.6008338516 0.369E-03 0.8665942498 0.0252404134 5099.8775 + 82 -279.6008758040 0.364E-03 0.8668072985 0.0252478053 5107.3204 + 83 -279.6009397840 0.365E-03 0.8670041779 0.0252643604 5137.5734 + 85 -279.6010647143 0.372E-03 0.8678887813 0.0252827606 5234.3885 + 86 -279.6011759814 0.384E-03 0.8685911909 0.0253011692 5264.5715 + 87 -279.6011799343 0.380E-03 0.8687146163 0.0252995810 5301.6483 + 90 -279.6013274594 0.373E-03 0.8693795328 0.0253294282 5345.3435 + 91 -279.6012651630 0.374E-03 0.8690128237 0.0253185785 5415.9186 + 92 -279.6013351619 0.376E-03 0.8695595810 0.0253270005 5433.2417 + 95 -279.6013099625 0.367E-03 0.8693989862 0.0253227692 5464.7064 + 96 -279.6012864205 0.366E-03 0.8692103376 0.0253195364 5513.7449 + 97 -279.6012582644 0.363E-03 0.8691184192 0.0253122886 5557.2915 + 98 -279.6011867620 0.366E-03 0.8686260843 0.0253011970 5622.6508 + 100 -279.6012409225 0.363E-03 0.8688402597 0.0253134843 5670.0239 + 103 -279.6011464816 0.358E-03 0.8682201583 0.0252989549 5697.0480 + 104 -279.6011036710 0.357E-03 0.8678998715 0.0252932668 5742.4177 + 105 -279.6011093648 0.354E-03 0.8678725025 0.0252955179 5870.4713 + 111 -279.6010846786 0.332E-03 0.8677120044 0.0252925796 5957.5992 + 114 -279.6011006546 0.325E-03 0.8676764302 0.0252984205 6021.1242 + 118 -279.6010406944 0.317E-03 0.8671911157 0.0252912875 6068.8309 + 120 -279.6009720934 0.311E-03 0.8667364084 0.0252809409 6184.2907 + 121 -279.6010024911 0.309E-03 0.8669920460 0.0252843060 6189.6420 + 123 -279.6009414061 0.310E-03 0.8665378430 0.0252762163 6264.4319 + 124 -279.6009311827 0.307E-03 0.8664280815 0.0252753801 6284.7875 + 126 -279.6009361554 0.303E-03 0.8664231247 0.0252776743 6357.3903 + 128 -279.6009263609 0.299E-03 0.8663719848 0.0252756447 6423.7607 + 129 -279.6009065843 0.297E-03 0.8662378541 0.0252728555 6490.3705 + 131 -279.6009099130 0.290E-03 0.8660677826 0.0252795304 6495.5946 + 135 -279.6009564011 0.286E-03 0.8662615450 0.0252882077 6527.5358 + 136 -279.6009567241 0.284E-03 0.8663070355 0.0252870694 6549.6996 + 137 -279.6009392413 0.282E-03 0.8661825191 0.0252841048 6595.2595 + 138 -279.6009397235 0.280E-03 0.8662383601 0.0252828448 6672.2577 + 141 -279.6009444746 0.279E-03 0.8663607967 0.0252810090 6676.6904 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 8.944809 GB ] [ VIRT MEM : 13.285603 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16450.984994 s ] [ CPU TIME: 1150621.973632 s ] <<<<< .. + +* Number of generators 5240390 + +.. >>>>> [ RES MEM : 8.944809 GB ] [ VIRT MEM : 13.285603 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16450.996654 s ] [ CPU TIME: 1150621.985204 s ] <<<<< .. + +* Number of selectors 5240390 +* Number of comb teeth 100 +* pt2_n_tasks_max 525 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8402335149067642 + +Summary at N_det = 5242880 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -279.45678406 +# PT2 -0.14416041 0.00027860 +# rPT2 -0.14060576 0.00027173 +# +# E+PT2 -279.60094447 0.00027860 +# E+rPT2 -279.59738982 0.00027173 +# ============ ============================= + + N_det = 5242880 + N_states = 1 + + * State 1 + < S^2 > = 5.669408172048336E-003 + E = -279.456784060050 + Variance = 0.866360796745448 + PT norm = 0.159000028256235 + PT2 = -0.144160414540486 + rPT2 = -0.140605759081730 + E+PT2 = -279.600944474591 +/- 2.786004542187286E-004 + E+rPT2 = -279.597389819132 +/- 2.717308247954422E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.107726554265 + Ven = -1076.42471995623 + Vee = 305.782722771280 + Vecp = 0.000000000000000E+000 + T = 279.077486570639 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1418 -279.65391548 + -0.1426 -279.68488133 + -0.1456 -279.65139872 + -0.1517 -279.64054439 + -0.1659 -279.63962340 + -0.1956 -279.63558840 + -0.2425 -279.63043400 + =========== =================== + +* Number of unique beta determinants 1070067 +* Number of unique alpha determinants 1102755 + +.. >>>>> [ RES MEM : 9.291813 GB ] [ VIRT MEM : 15.589355 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17120.818162 s ] [ CPU TIME: 1197320.972144 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 10485760 +* Number of threads for diagonalization 72 +* Memory(Gb) 17.16408400237560 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -279.4567840601 0.005669 0.366E-03 + 2 -279.4585921757 0.006293 0.135E-04 + 3 -279.4586239709 0.006328 0.360E-05 + 4 -279.4586281256 0.006351 0.161E-06 + 5 -279.4586286286 0.006360 0.246E-07 + 6 -279.4586287097 0.006364 0.677E-08 + 7 -279.4586287284 0.006367 0.132E-08 + 8 -279.4586287323 0.006368 0.194E-09 + 9 -279.4586287330 0.006368 0.384E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 19.796463 GB ] [ VIRT MEM : 28.408730 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23083.075615 s ] [ CPU TIME: 1613450.540218 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 10.108974 GB ] [ VIRT MEM : 16.375511 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23084.109068 s ] [ CPU TIME: 1613457.034779 s ] <<<<< .. + +* Energy of state 1 -279.4586287330078 +* S^2 of state 1 0.6368262244116719E-02 +* Saved determinants 10485760 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 8.896523 GB ] [ VIRT MEM : 13.244514 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23219.187679 s ] [ CPU TIME: 1615192.420991 s ] <<<<< .. + +* Number of generators 10479555 + +.. >>>>> [ RES MEM : 8.896523 GB ] [ VIRT MEM : 13.244514 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23219.210656 s ] [ CPU TIME: 1615194.071632 s ] <<<<< .. + +* Number of selectors 10479555 +* Number of comb teeth 100 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -279.4586287330078 + +.. >>>>> [ RES MEM : 10.734077 GB ] [ VIRT MEM : 15.081676 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23227.100163 s ] [ CPU TIME: 1615563.910589 s ] <<<<< .. + +* Number of generators 10479555 + +.. >>>>> [ RES MEM : 10.734077 GB ] [ VIRT MEM : 15.081676 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23227.122088 s ] [ CPU TIME: 1615563.932401 s ] <<<<< .. + +* Number of selectors 10479555 +* Number of comb teeth 100 +* pt2_n_tasks_max 870 +* Number of tasks 11944937 +* Number of fragmented tasks 24522 +* Number of threads for PT2 72 +* Memory (Gb) 29.88826139587909 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -279.6029981567 0.288E-02 0.8730313988 0.0250925231 1387.8484 + 4 -279.6029112240 0.193E-02 0.8688683445 0.0251970162 1698.2485 + 5 -279.6018351733 0.200E-02 0.8634731068 0.0249901234 2052.1273 + 6 -279.6020139535 0.162E-02 0.8662470102 0.0249856784 2308.7391 + 7 -279.6013733723 0.152E-02 0.8640491800 0.0248341598 2525.5660 + 8 -279.6006203763 0.156E-02 0.8572365583 0.0247811613 2973.2013 + 9 -279.6010791838 0.145E-02 0.8587457045 0.0249019936 3138.5670 + 10 -279.6011419852 0.129E-02 0.8587140329 0.0249263370 3268.1078 + 11 -279.6013579603 0.122E-02 0.8602883170 0.0249531949 3370.6316 + 12 -279.6008768945 0.121E-02 0.8570231256 0.0248720495 3625.8995 + 13 -279.6007598306 0.112E-02 0.8555138232 0.0248773631 3769.4655 + 14 -279.6006411273 0.104E-02 0.8547291250 0.0248573912 4017.0865 + 15 -279.6005859844 0.969E-03 0.8532114730 0.0248771729 4312.8948 + 17 -279.6004390412 0.830E-03 0.8513890727 0.0248829036 4415.8055 + 18 -279.6001860594 0.822E-03 0.8496718363 0.0248447151 4614.5238 + 19 -279.6001776271 0.777E-03 0.8506283483 0.0248164155 4855.3965 + 20 -279.6000938288 0.779E-03 0.8498227067 0.0248129977 5105.9439 + 21 -279.6001267377 0.741E-03 0.8497363701 0.0248275698 5125.2564 + 22 -279.6001879733 0.709E-03 0.8501467854 0.0248358956 5338.1854 + 23 -279.6002774736 0.683E-03 0.8513564349 0.0248364899 5339.2134 + 24 -279.5999828555 0.718E-03 0.8493195232 0.0247936375 5585.3072 + 25 -279.6000610937 0.693E-03 0.8496582423 0.0248090941 5692.0044 + 26 -279.5998989235 0.703E-03 0.8489013201 0.0247777508 5745.6514 + 27 -279.5999134919 0.677E-03 0.8488095383 0.0247838834 6006.6585 + 28 -279.6002718408 0.746E-03 0.8506400232 0.0248531235 6188.1153 + 29 -279.6003403684 0.722E-03 0.8511826006 0.0248625422 6462.7832 + 30 -279.6002004135 0.712E-03 0.8498788687 0.0248527829 6795.1116 + 32 -279.6005539540 0.707E-03 0.8526880415 0.0249073958 7021.9648 + 33 -279.6006449570 0.692E-03 0.8535100224 0.0249151944 7110.9289 + 34 -279.6006574089 0.656E-03 0.8533899135 0.0249225437 7318.0178 + 35 -279.6007850973 0.650E-03 0.8540916191 0.0249453876 7382.0749 + 36 -279.6007734235 0.631E-03 0.8537926060 0.0249503941 7568.9249 + 38 -279.6009197028 0.637E-03 0.8550529335 0.0249616987 7743.1296 + 39 -279.6008673501 0.604E-03 0.8550589999 0.0249408452 7772.1495 + 40 -279.6008898451 0.590E-03 0.8554896743 0.0249356066 7908.5614 + 41 -279.6008850848 0.575E-03 0.8553814866 0.0249390673 8065.5718 + 42 -279.6009274586 0.560E-03 0.8554220215 0.0249524065 8267.7076 + 43 -279.6010221946 0.555E-03 0.8560743479 0.0249668621 8524.7514 + 45 -279.6009484941 0.533E-03 0.8558761719 0.0249489631 8609.9375 + 46 -279.6009616691 0.522E-03 0.8559657160 0.0249526135 8621.8850 + 47 -279.6010386105 0.516E-03 0.8565015398 0.0249624154 8853.4344 + 48 -279.6011206984 0.512E-03 0.8570529453 0.0249755904 8931.5202 + 49 -279.6010599324 0.505E-03 0.8568129758 0.0249623507 9082.1215 + 50 -279.6012726672 0.506E-03 0.8584090699 0.0249897292 9105.7842 + 51 -279.6013752448 0.507E-03 0.8591479594 0.0250044938 9211.5850 + 52 -279.6012578249 0.511E-03 0.8584959181 0.0249828874 9416.0148 + 55 -279.6014071605 0.496E-03 0.8590472519 0.0250156799 9540.9608 + 56 -279.6013276585 0.498E-03 0.8585562063 0.0250011848 9594.3475 + 58 -279.6011930292 0.502E-03 0.8575810302 0.0249838271 9674.1789 + 59 -279.6011616535 0.495E-03 0.8573399050 0.0249803477 9711.4110 + 60 -279.6013188496 0.511E-03 0.8583990990 0.0250049038 9723.1949 + 61 -279.6013225950 0.503E-03 0.8584014703 0.0250060271 9873.1044 + 62 -279.6013052440 0.488E-03 0.8581886676 0.0250062468 10001.8206 + 63 -279.6012429473 0.485E-03 0.8578834281 0.0249933204 10128.3915 + 65 -279.6013580283 0.477E-03 0.8589350691 0.0250036747 10195.7755 + 68 -279.6013760160 0.449E-03 0.8593025537 0.0249982015 10308.1916 + 69 -279.6013641615 0.443E-03 0.8591639852 0.0249973000 10461.7426 + 71 -279.6014249277 0.456E-03 0.8595694818 0.0250081182 10596.0744 + 74 -279.6014504807 0.445E-03 0.8596926653 0.0250112432 10771.7224 + 76 -279.6015043219 0.437E-03 0.8600323909 0.0250202251 10834.3138 + 77 -279.6014390732 0.436E-03 0.8595101989 0.0250115932 10987.4187 + 78 -279.6014113742 0.431E-03 0.8594150949 0.0250046801 11145.0006 + 80 -279.6014828496 0.426E-03 0.8599608511 0.0250137545 11181.6495 + 81 -279.6014704108 0.420E-03 0.8597615552 0.0250147400 11284.1273 + 82 -279.6014711999 0.415E-03 0.8598151737 0.0250135435 11415.7448 + 84 -279.6014141476 0.408E-03 0.8594349087 0.0250048109 11503.2208 + 85 -279.6014096558 0.403E-03 0.8593996101 0.0250037312 11547.5813 + 86 -279.6014182417 0.398E-03 0.8594725774 0.0250043362 11649.7939 + 87 -279.6013548099 0.399E-03 0.8591140704 0.0249924341 11789.9226 + 89 -279.6013865579 0.395E-03 0.8591570913 0.0250009626 11822.7785 + 90 -279.6013980694 0.391E-03 0.8593194231 0.0250007152 11843.5509 + 91 -279.6013974762 0.386E-03 0.8593529447 0.0249996954 11946.1844 + 92 -279.6014008790 0.382E-03 0.8593452446 0.0250000380 12021.2075 + 94 -279.6014256418 0.369E-03 0.8596074802 0.0250006717 12049.9118 + 95 -279.6013367922 0.376E-03 0.8590321281 0.0249869179 12224.5519 + 97 -279.6013316470 0.368E-03 0.8589692314 0.0249870784 12290.1225 + 98 -279.6013530257 0.365E-03 0.8591175915 0.0249904506 12332.3391 + 100 -279.6014270111 0.362E-03 0.8595911311 0.0250026531 12396.4584 + 103 -279.6013532047 0.356E-03 0.8590526887 0.0249929930 12489.2809 + 104 -279.6013623747 0.353E-03 0.8590868360 0.0249944679 12665.9535 + 105 -279.6013220935 0.352E-03 0.8587838337 0.0249893807 12743.2894 + 107 -279.6014291301 0.344E-03 0.8595554513 0.0250045006 12750.6467 + 108 -279.6013454218 0.350E-03 0.8589637742 0.0249928785 12846.5601 + 109 -279.6013676388 0.348E-03 0.8591365946 0.0249956123 12852.5761 + 111 -279.6013654979 0.343E-03 0.8591040036 0.0249960358 12998.8191 + 113 -279.6014072074 0.339E-03 0.8593355929 0.0250037511 13024.2637 + 114 -279.6014001813 0.336E-03 0.8592807285 0.0250032621 13114.3597 + 116 -279.6013252093 0.322E-03 0.8588643740 0.0249890470 13156.0365 + 117 -279.6013511327 0.320E-03 0.8590451065 0.0249928447 13296.8795 + 119 -279.6013469633 0.315E-03 0.8590374244 0.0249913065 13322.2796 + 120 -279.6012970949 0.317E-03 0.8586427591 0.0249855882 13431.5669 + 122 -279.6013486087 0.313E-03 0.8589141384 0.0249953530 13523.0191 + 123 -279.6013905905 0.314E-03 0.8590829544 0.0250046872 13606.8104 + 124 -279.6013697455 0.312E-03 0.8590699244 0.0249984563 13706.0465 + 125 -279.6014085646 0.312E-03 0.8593218914 0.0250042924 13803.8600 + 126 -279.6013234256 0.321E-03 0.8587964130 0.0249899268 13871.6809 + 128 -279.6013504533 0.317E-03 0.8590562983 0.0249910924 13994.2095 + 129 -279.6013376512 0.315E-03 0.8589775589 0.0249891325 14035.6105 + 131 -279.6013180531 0.312E-03 0.8588558978 0.0249857456 14174.8368 + 134 -279.6012785768 0.306E-03 0.8587337947 0.0249762033 14185.7984 + 135 -279.6012676846 0.304E-03 0.8586394619 0.0249750479 14264.9083 + 137 -279.6012397990 0.301E-03 0.8585853483 0.0249673103 14421.9575 + 138 -279.6012173028 0.296E-03 0.8585265600 0.0249613365 14486.4355 + 141 -279.6012458654 0.291E-03 0.8586222299 0.0249682584 14585.8545 + 143 -279.6012463281 0.287E-03 0.8585029762 0.0249717510 14742.8925 + 144 -279.6012408608 0.285E-03 0.8585506405 0.0249691486 14768.0700 + 145 -279.6012431898 0.283E-03 0.8585290946 0.0249705513 14770.6345 + 146 -279.6012207529 0.282E-03 0.8584099934 0.0249660245 14811.6397 + 147 -279.6012445585 0.281E-03 0.8586148745 0.0249690424 14875.9681 + 148 -279.6012219792 0.280E-03 0.8584999317 0.0249645290 14919.9494 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.129742 GB ] [ VIRT MEM : 17.400211 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38186.156406 s ] [ CPU TIME: 2671404.171082 s ] <<<<< .. + +* Number of generators 10479555 + +.. >>>>> [ RES MEM : 13.129742 GB ] [ VIRT MEM : 17.400211 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38186.179677 s ] [ CPU TIME: 2671404.193772 s ] <<<<< .. + +* Number of selectors 10479555 +* Number of comb teeth 100 +* pt2_n_tasks_max 870 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8419860153720338 + +Summary at N_det = 10485760 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -279.45862873 +# PT2 -0.14259325 0.00028047 +# rPT2 -0.13912018 0.00027364 +# +# E+PT2 -279.60122198 0.00028047 +# E+rPT2 -279.59774891 0.00027364 +# ============ ============================= + + N_det = 10485760 + N_states = 1 + + * State 1 + < S^2 > = 6.368262244116719E-003 + E = -279.458628733008 + Variance = 0.858499931660689 + PT norm = 0.158001674118412 + PT2 = -0.142593246240699 + rPT2 = -0.139120176555232 + E+PT2 = -279.601221979249 +/- 2.804716564014685E-004 + E+rPT2 = -279.597748909563 +/- 2.736403538456897E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.107726554265 + Ven = -1076.42652988434 + Vee = 305.778843446783 + Vecp = 0.000000000000000E+000 + T = 279.081331150284 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1406 -279.63137661 + -0.1418 -279.64123196 + -0.1426 -279.66004178 + -0.1456 -279.65013952 + -0.1517 -279.64163402 + -0.1659 -279.64007344 + -0.1956 -279.63596018 + =========== =================== + +* Number of unique beta determinants 1875027 +* Number of unique alpha determinants 1874450 + +.. >>>>> [ RES MEM : 14.629036 GB ] [ VIRT MEM : 22.138973 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40655.253737 s ] [ CPU TIME: 2841079.683796 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 20971520 +* Number of threads for diagonalization 72 +* Memory(Gb) 33.35174535214901 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -279.4586287332 0.006368 0.491E-03 + 2 -279.4610767288 0.007289 0.213E-04 + 3 -279.4611218814 0.007331 0.546E-05 + 4 -279.4611282918 0.007358 0.164E-06 + 5 -279.4611288627 0.007362 0.284E-07 + 6 -279.4611289275 0.007360 0.643E-08 + 7 -279.4611289446 0.007359 0.127E-08 + 8 -279.4611289488 0.007359 0.244E-09 + 9 -279.4611289496 0.007358 0.522E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 34.007729 GB ] [ VIRT MEM : 46.203442 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 62723.262045 s ] [ CPU TIME: 4360527.350054 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 14.476620 GB ] [ VIRT MEM : 21.982231 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 62725.264135 s ] [ CPU TIME: 4360534.586726 s ] <<<<< .. + +* Energy of state 1 -279.4611289496097 +* S^2 of state 1 0.7358497930399420E-02 +* Saved determinants 20971520 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.905502 GB ] [ VIRT MEM : 18.159470 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 62988.792861 s ] [ CPU TIME: 4363836.640605 s ] <<<<< .. + +* Number of generators 20956716 + +.. >>>>> [ RES MEM : 13.905502 GB ] [ VIRT MEM : 18.159470 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 62988.838393 s ] [ CPU TIME: 4363839.911093 s ] <<<<< .. + +* Number of selectors 20956716 +* Number of comb teeth 100 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -279.4611289496097 + +.. >>>>> [ RES MEM : 17.501133 GB ] [ VIRT MEM : 21.754967 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 63004.556967 s ] [ CPU TIME: 4364514.823958 s ] <<<<< .. + +* Number of generators 20956716 + +.. >>>>> [ RES MEM : 17.501133 GB ] [ VIRT MEM : 21.754967 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 63004.600507 s ] [ CPU TIME: 4364514.867335 s ] <<<<< .. + +* Number of selectors 20956716 +* Number of comb teeth 100 +* pt2_n_tasks_max 870 +* Number of tasks 22422653 +* Number of fragmented tasks 24692 +* Number of threads for PT2 72 +* Memory (Gb) 30.95326288536191 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -279.6018449465 0.118E-02 0.8498187818 0.0245160387 2435.0496 + 4 -279.6028738995 0.138E-02 0.8554008175 0.0247425736 2964.0078 + 5 -279.6031224836 0.127E-02 0.8588441201 0.0247330579 3473.8202 + 6 -279.6024825100 0.123E-02 0.8542105549 0.0246459322 3983.6479 + 7 -279.6020784834 0.111E-02 0.8504344411 0.0246180855 4484.6384 + 8 -279.6017955555 0.992E-03 0.8493766060 0.0245478418 4971.9319 + 9 -279.6015697742 0.901E-03 0.8474690298 0.0245328634 5509.4159 + 10 -279.6014766400 0.809E-03 0.8471666517 0.0245142171 5688.4502 + 11 -279.6011569275 0.780E-03 0.8442083814 0.0244902138 5985.5395 + 12 -279.6013244630 0.731E-03 0.8469705394 0.0244725175 6350.6801 + 13 -279.6014124971 0.677E-03 0.8476417275 0.0244836979 6616.6479 + 14 -279.6018262894 0.755E-03 0.8504282998 0.0245431137 6974.2575 + 15 -279.6015394667 0.760E-03 0.8479200414 0.0245122508 7344.3056 + 17 -279.6014018221 0.763E-03 0.8476887033 0.0244790591 7603.6063 + 18 -279.6013888832 0.719E-03 0.8478743860 0.0244681977 8102.5849 + 19 -279.6016421452 0.726E-03 0.8492273004 0.0245197374 8386.3720 + 20 -279.6016175129 0.686E-03 0.8487520108 0.0245269754 9042.0820 + 22 -279.6011522739 0.714E-03 0.8459205837 0.0244448743 9299.2985 + 23 -279.6010441276 0.691E-03 0.8452250956 0.0244317157 9479.5848 + 24 -279.6009071343 0.676E-03 0.8441723244 0.0244140036 9659.0463 + 25 -279.6008982655 0.648E-03 0.8439333411 0.0244184918 9959.3071 + 26 -279.6009328631 0.638E-03 0.8441848121 0.0244223259 9979.3396 + 27 -279.6010385186 0.623E-03 0.8445018985 0.0244464737 10428.2842 + 28 -279.6011212762 0.606E-03 0.8453918935 0.0244508897 10946.5640 + 29 -279.6011765879 0.587E-03 0.8457927527 0.0244568389 11176.2795 + 30 -279.6011518054 0.567E-03 0.8453386868 0.0244627984 11639.5491 + 32 -279.6014831468 0.551E-03 0.8475280987 0.0245098128 12171.9699 + 33 -279.6016060616 0.548E-03 0.8487344365 0.0245198850 12375.3002 + 34 -279.6013505678 0.615E-03 0.8467837322 0.0244903533 12765.1239 + 35 -279.6014911774 0.613E-03 0.8478107199 0.0245081752 12923.8110 + 36 -279.6014789742 0.596E-03 0.8477791018 0.0245038555 13140.0892 + 38 -279.6015114366 0.565E-03 0.8481840243 0.0245020747 13359.6081 + 39 -279.6015050692 0.548E-03 0.8482939400 0.0244946757 13427.9540 + 40 -279.6014206942 0.541E-03 0.8478175362 0.0244780528 13595.1323 + 41 -279.6016095464 0.560E-03 0.8488879405 0.0245129541 13959.7080 + 42 -279.6016974731 0.564E-03 0.8493379054 0.0245319412 14276.7510 + 43 -279.6016310164 0.554E-03 0.8485825216 0.0245297011 14724.5181 + 45 -279.6016604990 0.540E-03 0.8491047010 0.0245266258 14930.0319 + 47 -279.6016615380 0.519E-03 0.8490893405 0.0245331419 15331.0682 + 48 -279.6017272019 0.512E-03 0.8493190647 0.0245487267 15359.8115 + 49 -279.6018162713 0.510E-03 0.8499403719 0.0245614788 15580.9340 + 50 -279.6018923347 0.493E-03 0.8503840893 0.0245722829 15892.3159 + 51 -279.6019314144 0.485E-03 0.8505335511 0.0245804210 15995.6149 + 52 -279.6020948958 0.503E-03 0.8517477332 0.0246019731 16234.4412 + 54 -279.6021889287 0.492E-03 0.8521969664 0.0246198017 16322.9851 + 55 -279.6021506438 0.484E-03 0.8517560549 0.0246181527 16481.7340 + 56 -279.6021755791 0.479E-03 0.8521012818 0.0246160364 16717.7840 + 58 -279.6020616716 0.469E-03 0.8512068151 0.0246010205 16797.4191 + 59 -279.6020463283 0.461E-03 0.8510532155 0.0246001024 16890.2681 + 60 -279.6020366090 0.453E-03 0.8509242415 0.0246005347 16997.1810 + 61 -279.6020115412 0.447E-03 0.8507389407 0.0245976292 17167.0990 + 63 -279.6020186300 0.433E-03 0.8507656985 0.0245978124 17452.8209 + 64 -279.6019912548 0.427E-03 0.8504055082 0.0245985469 17496.3150 + 65 -279.6020353270 0.423E-03 0.8507142973 0.0246060620 17566.6949 + 67 -279.6019563538 0.419E-03 0.8502892965 0.0245904531 17746.7787 + 69 -279.6018662979 0.418E-03 0.8497639502 0.0245748440 17928.6739 + 70 -279.6018839008 0.413E-03 0.8499220820 0.0245757024 18003.4591 + 71 -279.6018483137 0.408E-03 0.8495955677 0.0245731154 18376.2239 + 74 -279.6016501596 0.414E-03 0.8483059191 0.0245392310 18572.1260 + 76 -279.6016361061 0.405E-03 0.8482876952 0.0245344952 18717.0990 + 77 -279.6016320140 0.400E-03 0.8484829515 0.0245285966 18924.2210 + 78 -279.6016206289 0.395E-03 0.8484240055 0.0245270684 18971.6130 + 79 -279.6016164839 0.390E-03 0.8484142937 0.0245263382 19145.6346 + 80 -279.6016164339 0.385E-03 0.8484862449 0.0245245797 19282.0710 + 81 -279.6015892047 0.381E-03 0.8483131684 0.0245200501 19307.3964 + 82 -279.6015589643 0.378E-03 0.8481427400 0.0245142871 19637.7780 + 83 -279.6015586530 0.373E-03 0.8479865270 0.0245175387 19650.8371 + 84 -279.6015396456 0.369E-03 0.8478823284 0.0245136640 19788.6800 + 86 -279.6016039172 0.362E-03 0.8483574040 0.0245207981 20094.6887 + 88 -279.6016516320 0.355E-03 0.8486804792 0.0245280370 20189.9569 + 90 -279.6017067628 0.350E-03 0.8491062646 0.0245346633 20301.5963 + 91 -279.6017452447 0.348E-03 0.8493899241 0.0245400358 20637.2040 + 92 -279.6017348978 0.345E-03 0.8494147983 0.0245362727 20680.1089 + 93 -279.6017030544 0.341E-03 0.8494038704 0.0245260768 20686.1489 + 94 -279.6017544560 0.341E-03 0.8496808774 0.0245357124 20831.7640 + 95 -279.6017570623 0.338E-03 0.8496990626 0.0245358220 20845.9561 + 96 -279.6016934596 0.340E-03 0.8492121254 0.0245272201 21038.1231 + 97 -279.6017106251 0.337E-03 0.8493667506 0.0245291616 21188.5881 + 100 -279.6017323915 0.331E-03 0.8496034191 0.0245293158 21438.3079 + 101 -279.6017499310 0.328E-03 0.8497424269 0.0245318097 21460.0760 + 103 -279.6017004025 0.323E-03 0.8493754834 0.0245254469 21590.9772 + 104 -279.6017354700 0.322E-03 0.8496156757 0.0245308663 21719.1345 + 105 -279.6017316768 0.319E-03 0.8496307095 0.0245289226 21984.0050 + 107 -279.6016439755 0.325E-03 0.8488834105 0.0245208320 22032.9411 + 109 -279.6017450345 0.328E-03 0.8494193267 0.0245396035 22117.5720 + 110 -279.6017561941 0.325E-03 0.8495776804 0.0245395470 22207.1910 + 111 -279.6017091385 0.326E-03 0.8492318666 0.0245329684 22246.5139 + 112 -279.6016849625 0.324E-03 0.8490237077 0.0245303845 22442.8291 + 113 -279.6016777796 0.321E-03 0.8490220546 0.0245279845 22498.1920 + 114 -279.6017439344 0.325E-03 0.8493532058 0.0245411348 22582.1879 + 115 -279.6017432391 0.322E-03 0.8494154243 0.0245396408 22613.8163 + 116 -279.6017559366 0.319E-03 0.8494097433 0.0245437344 22738.8883 + 117 -279.6017661777 0.317E-03 0.8494475330 0.0245456417 22826.4323 + 118 -279.6017192762 0.319E-03 0.8491378860 0.0245383995 22928.7462 + 119 -279.6017079817 0.317E-03 0.8490799592 0.0245359497 22946.4297 + 120 -279.6017188293 0.314E-03 0.8491075713 0.0245383523 23123.9330 + 121 -279.6017150356 0.312E-03 0.8490650044 0.0245380980 23159.8969 + 122 -279.6017371578 0.310E-03 0.8491509133 0.0245438737 23365.9770 + 123 -279.6016988253 0.310E-03 0.8488899185 0.0245377648 23466.5734 + 124 -279.6016856535 0.307E-03 0.8488754934 0.0245338754 23614.2630 + 125 -279.6017140010 0.306E-03 0.8491658392 0.0245359702 23696.0550 + 126 -279.6016766200 0.306E-03 0.8490349378 0.0245271891 23858.4270 + 127 -279.6016891276 0.304E-03 0.8492130615 0.0245266835 23903.6611 + 128 -279.6016563435 0.303E-03 0.8489985483 0.0245213575 24118.6210 + 129 -279.6016449401 0.303E-03 0.8491586873 0.0245127413 24208.2114 + 131 -279.6016210152 0.300E-03 0.8490691248 0.0245077914 24301.4580 + 132 -279.6016098406 0.298E-03 0.8490122485 0.0245055323 24408.7810 + 134 -279.6015636328 0.297E-03 0.8486700399 0.0244993166 24521.6290 + 135 -279.6015751722 0.295E-03 0.8487122008 0.0245018786 24703.8777 + 137 -279.6015440874 0.293E-03 0.8485105454 0.0244965073 24820.6969 + 138 -279.6015574998 0.291E-03 0.8486014423 0.0244983292 24852.6530 + 139 -279.6015365370 0.288E-03 0.8484640495 0.0244956869 25007.1130 + 140 -279.6015326437 0.286E-03 0.8484003585 0.0244957517 25038.3280 + 141 -279.6015006748 0.286E-03 0.8481553584 0.0244915163 25167.6030 + 142 -279.6015228098 0.285E-03 0.8482886098 0.0244950577 25178.2950 + 143 -279.6015191526 0.283E-03 0.8482514946 0.0244953973 25390.8341 + 144 -279.6014856968 0.283E-03 0.8480131709 0.0244907088 25568.4090 + 147 -279.6014106899 0.280E-03 0.8475580129 0.0244781366 25587.0029 + 148 -279.6014269483 0.279E-03 0.8476391204 0.0244812667 25743.3901 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 18.737125 GB ] [ VIRT MEM : 23.090210 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 88826.689755 s ] [ CPU TIME: 6208050.989767 s ] <<<<< .. + +* Number of generators 20956716 + +.. >>>>> [ RES MEM : 18.737125 GB ] [ VIRT MEM : 23.090210 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 88826.735969 s ] [ CPU TIME: 6208051.035291 s ] <<<<< .. + +* Number of selectors 20956716 +* Number of comb teeth 100 +* pt2_n_tasks_max 870 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8445136186922538 + +Summary at N_det = 20971520 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -279.46112895 +# PT2 -0.14029800 0.00027902 +# rPT2 -0.13694540 0.00027235 +# +# E+PT2 -279.60142695 0.00027902 +# E+rPT2 -279.59807435 0.00027235 +# ============ ============================= + + N_det = 20971520 + N_states = 1 + + * State 1 + < S^2 > = 7.358497930399420E-003 + E = -279.461128949610 + Variance = 0.847639120423439 + PT norm = 0.156464905760713 + PT2 = -0.140297998653354 + rPT2 = -0.136945401745139 + E+PT2 = -279.601426948263 +/- 2.790197959343559E-004 + E+rPT2 = -279.598074351355 +/- 2.723522674296089E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.107726554265 + Ven = -1076.42865662577 + Vee = 305.773571542992 + Vecp = 0.000000000000000E+000 + T = 279.086229578903 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1391 -279.61856740 + -0.1406 -279.62332938 + -0.1418 -279.63026932 + -0.1426 -279.64222269 + -0.1456 -279.64311433 + -0.1517 -279.64012179 + -0.1659 -279.63966204 + =========== =================== + +* Number of unique beta determinants 3069341 +* Number of unique alpha determinants 3069759 + +.. >>>>> [ RES MEM : 25.073914 GB ] [ VIRT MEM : 34.664513 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 98687.691759 s ] [ CPU TIME: 6878501.949500 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 41943040 +* Number of threads for diagonalization 72 +* Memory(Gb) 64.69366911053658 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -279.4611289504 0.007358 0.868E-03 + 2 -279.4654248306 0.008829 0.563E-04