From b8ca07ea4a9169849409d0be6a1287e56d7a5074 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Wed, 28 Oct 2020 11:22:31 +0100 Subject: [PATCH] Add all out for cyclopentadiene --- .../cc-pvdz/cyclopentadiene.fci.out | 4355 +++++++++ .../cc-pvdz/cyclopentadiene.natorb.out | 227 + .../cc-pvdz/cyclopentadiene.nofci.out | 4277 +++++++++ cyclopentadiene/cc-pvdz/slurm-486827.out | 8250 +++++++++++++++++ .../cc-pvtz/cyclopentadiene.fci.out | 3480 +++++++ cyclopentadiene/cc-pvtz/slurm-486865.out | 8030 ++++++++++++++++ 6 files changed, 28619 insertions(+) create mode 100644 cyclopentadiene/cc-pvdz/cyclopentadiene.fci.out create mode 100644 cyclopentadiene/cc-pvdz/cyclopentadiene.natorb.out create mode 100644 cyclopentadiene/cc-pvdz/cyclopentadiene.nofci.out create mode 100644 cyclopentadiene/cc-pvdz/slurm-486827.out create mode 100644 cyclopentadiene/cc-pvtz/cyclopentadiene.fci.out create mode 100644 cyclopentadiene/cc-pvtz/slurm-486865.out diff --git a/cyclopentadiene/cc-pvdz/cyclopentadiene.fci.out b/cyclopentadiene/cc-pvdz/cyclopentadiene.fci.out new file mode 100644 index 0000000..a33abc3 --- /dev/null +++ b/cyclopentadiene/cc-pvdz/cyclopentadiene.fci.out @@ -0,0 +1,4355 @@ +Date: 27/10/2020 10:33:36 +=============== +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 + + +Task server running : tcp://172.28.0.116:41279 +* mo_num 100 +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.010868 GB ] [ VIRT MEM : 4.857994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.033484 s ] [ CPU TIME: 2.232910 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.010868 GB ] [ VIRT MEM : 4.857994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.065251 s ] [ CPU TIME: 4.260854 s ] <<<<< .. + +* N_int 2 + MO map initialized: 12753775 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011074 GB ] [ VIRT MEM : 4.857994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.068738 s ] [ CPU TIME: 4.487121 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011074 GB ] [ VIRT MEM : 4.857994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.070545 s ] [ CPU TIME: 4.609188 s ] <<<<< .. + + AO map initialized : 15487395 +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011383 GB ] [ VIRT MEM : 4.857994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.077384 s ] [ CPU TIME: 5.057788 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011425 GB ] [ VIRT MEM : 4.857994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.080994 s ] [ CPU TIME: 5.295914 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011456 GB ] [ VIRT MEM : 4.857994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.086253 s ] [ CPU TIME: 5.603898 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011490 GB ] [ VIRT MEM : 4.857994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.090501 s ] [ CPU TIME: 5.849447 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011669 GB ] [ VIRT MEM : 4.857994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.095262 s ] [ CPU TIME: 6.166720 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011669 GB ] [ VIRT MEM : 4.857994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.096426 s ] [ CPU TIME: 6.246053 s ] <<<<< .. + + Providing the AO integrals +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.013142 GB ] [ VIRT MEM : 5.010494 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.224664 s ] [ CPU TIME: 13.329397 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.013279 GB ] [ VIRT MEM : 5.010494 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.239188 s ] [ CPU TIME: 14.286878 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.013302 GB ] [ VIRT MEM : 5.010494 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.242665 s ] [ CPU TIME: 14.516694 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.013313 GB ] [ VIRT MEM : 5.010494 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.245875 s ] [ CPU TIME: 14.729314 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 : 288.158549000000 s + wall time : 4.77766108512878 s ( x 60.3137275469243 ) + + AO -> MO integrals transformation + --------------------------------- + + Read mo_coef +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.138695 GB ] [ VIRT MEM : 5.207973 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.902050 s ] [ CPU TIME: 294.901956 s ] <<<<< .. + + Buffers : 34.28730 MB / core + 11.42857 % in 3.05725216865540 s 26.0368881225586 MB + 71.42857 % in 4.79032897949219 s 188.607975006104 MB + Molecular integrals provided: + Size of MO map 178.753295898438 MB + Number of MO integrals: 8804428 + cpu time : 371.607050000000 s + wall time : 6.15740799903870 s ( x 60.3512143515609 ) +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.984627 GB ] [ VIRT MEM : 6.117020 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.058975 s ] [ CPU TIME: 667.889821 s ] <<<<< .. + + * mo_label Canonical +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.984627 GB ] [ VIRT MEM : 6.117020 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.094574 s ] [ CPU TIME: 670.341201 s ] <<<<< .. + +* Number of determinants 1 +* Dimension of the psi arrays 100000 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.985332 GB ] [ VIRT MEM : 6.120930 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.155415 s ] [ CPU TIME: 674.589374 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.985332 GB ] [ VIRT MEM : 6.120930 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.156140 s ] [ CPU TIME: 674.640614 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.988350 GB ] [ VIRT MEM : 6.120930 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.173045 s ] [ CPU TIME: 675.826913 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.988510 GB ] [ VIRT MEM : 6.120930 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.208349 s ] [ CPU TIME: 678.269404 s ] <<<<< .. + +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 0.988510 GB ] [ VIRT MEM : 6.120930 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.209088 s ] [ CPU TIME: 678.321646 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.988712 GB ] [ VIRT MEM : 6.123917 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.210294 s ] [ CPU TIME: 678.402113 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 1.000221 GB ] [ VIRT MEM : 6.147377 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.212757 s ] [ CPU TIME: 678.571968 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.000221 GB ] [ VIRT MEM : 6.147377 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.213505 s ] [ CPU TIME: 678.624872 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.000221 GB ] [ VIRT MEM : 6.147377 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.240393 s ] [ CPU TIME: 680.503126 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 1.000221 GB ] [ VIRT MEM : 6.147377 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.241174 s ] [ CPU TIME: 680.558143 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 1.881119 GB ] [ VIRT MEM : 8.037292 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.817628 s ] [ CPU TIME: 714.969912 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 1.881119 GB ] [ VIRT MEM : 8.037292 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.844474 s ] [ CPU TIME: 715.694232 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.884052 GB ] [ VIRT MEM : 8.103512 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.869788 s ] [ CPU TIME: 717.335252 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.884052 GB ] [ VIRT MEM : 8.103512 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.871216 s ] [ CPU TIME: 717.433770 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 1.884052 GB ] [ VIRT MEM : 8.103512 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.899836 s ] [ CPU TIME: 719.377950 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 1.884052 GB ] [ VIRT MEM : 8.103512 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.903115 s ] [ CPU TIME: 719.604437 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 1.884232 GB ] [ VIRT MEM : 8.103512 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.912503 s ] [ CPU TIME: 720.255404 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.884232 GB ] [ VIRT MEM : 8.103512 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.913307 s ] [ CPU TIME: 720.311371 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.884232 GB ] [ VIRT MEM : 8.103512 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.935669 s ] [ CPU TIME: 721.876111 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 1.884232 GB ] [ VIRT MEM : 8.103512 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.936560 s ] [ CPU TIME: 721.939237 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.884232 GB ] [ VIRT MEM : 8.103512 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.936932 s ] [ CPU TIME: 721.965531 s ] <<<<< .. + +* Nuclear repulsion energy 156.8900158761648 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.884232 GB ] [ VIRT MEM : 8.103512 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.944788 s ] [ CPU TIME: 722.521768 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.889343 GB ] [ VIRT MEM : 8.103512 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.953901 s ] [ CPU TIME: 723.166269 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 1.889343 GB ] [ VIRT MEM : 8.103512 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.954689 s ] [ CPU TIME: 723.222603 s ] <<<<< .. + +* Target maximum memory (GB) 2000 +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.889343 GB ] [ VIRT MEM : 8.103512 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.970559 s ] [ CPU TIME: 724.346309 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.890022 GB ] [ VIRT MEM : 8.103512 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.989328 s ] [ CPU TIME: 725.668812 s ] <<<<< .. + +* Energy of state 1 -192.8083197848895 +* 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 : 1.890125 GB ] [ VIRT MEM : 8.106770 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.034030 s ] [ CPU TIME: 728.790456 s ] <<<<< .. + + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 1.890125 GB ] [ VIRT MEM : 8.106770 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.034809 s ] [ CPU TIME: 728.845885 s ] <<<<< .. + +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 1.890301 GB ] [ VIRT MEM : 8.109756 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.036296 s ] [ CPU TIME: 728.950618 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.890301 GB ] [ VIRT MEM : 8.109756 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.036701 s ] [ CPU TIME: 728.979564 s ] <<<<< .. + +* Number of generators 1 + +.. >>>>> [ RES MEM : 1.890301 GB ] [ VIRT MEM : 8.109756 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.037078 s ] [ CPU TIME: 729.006068 s ] <<<<< .. + +* Number of selectors 1 +* Number of comb teeth 1 +* Number of core MOs 5 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -192.8083197848895 +* 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 : 1.892086 GB ] [ VIRT MEM : 8.120480 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.101904 s ] [ CPU TIME: 732.862672 s ] <<<<< .. + +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 1.892551 GB ] [ VIRT MEM : 8.120480 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.715177 s ] [ CPU TIME: 745.605212 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.892944 GB ] [ VIRT MEM : 8.120480 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.722107 s ] [ CPU TIME: 746.077680 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 : 1.892982 GB ] [ VIRT MEM : 8.120487 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.763643 s ] [ CPU TIME: 748.976638 s ] <<<<< .. + +* Number of selectors 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.2155540689310798E-10 + +Summary at N_det = 5 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -192.80831978 +# PT2 -0.82212163 0.00000000 +# rPT2 -0.57883994 0.00000000 +# +# E+PT2 -193.63044141 0.00000000 +# E+rPT2 -193.38715973 0.00000000 +# ============ ============================= + + N_det = 5 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -192.808319784889 + Variance = 2.06876499973554 + PT norm = 0.648299166808240 + PT2 = -0.822121626361109 + rPT2 = -0.578839940324568 + E+PT2 = -193.630441411251 +/- 0.000000000000000E+000 + E+rPT2 = -193.387159725214 +/- 0.000000000000000E+000 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 1.892982 GB ] [ VIRT MEM : 8.120487 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.765607 s ] [ CPU TIME: 749.115539 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 = 156.890015876165 + Ven = -762.516861939722 + Vee = 220.156696515513 + Vecp = 0.000000000000000E+000 + T = 192.661829763155 + + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.894337 GB ] [ VIRT MEM : 8.120487 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.805056 s ] [ CPU TIME: 751.865593 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.894337 GB ] [ VIRT MEM : 8.120487 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.808698 s ] [ CPU TIME: 752.112295 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.894337 GB ] [ VIRT MEM : 8.120487 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.812211 s ] [ CPU TIME: 752.349801 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.894573 GB ] [ VIRT MEM : 8.120487 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.837883 s ] [ CPU TIME: 754.127607 s ] <<<<< .. + +* Energy of state 1 -192.8283768520412 +* S^2 of state 1 0.1820349502526855E-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 : 1.894741 GB ] [ VIRT MEM : 8.120487 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.893364 s ] [ CPU TIME: 758.032773 s ] <<<<< .. + +* Number of generators 5 + +.. >>>>> [ RES MEM : 1.894741 GB ] [ VIRT MEM : 8.120487 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.893737 s ] [ CPU TIME: 758.059637 s ] <<<<< .. + +* Number of selectors 5 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -192.8283768520412 + +.. >>>>> [ RES MEM : 1.898262 GB ] [ VIRT MEM : 8.123474 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.900802 s ] [ CPU TIME: 758.559611 s ] <<<<< .. + +* Number of generators 5 + +.. >>>>> [ RES MEM : 1.898262 GB ] [ VIRT MEM : 8.123474 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.901200 s ] [ CPU TIME: 758.587760 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 -193.6069455987 0.00 2.0387577880 0.3609633497 0.3990 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.901131 GB ] [ VIRT MEM : 8.125744 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.319125 s ] [ CPU TIME: 773.908853 s ] <<<<< .. + +* Number of generators 5 + +.. >>>>> [ RES MEM : 1.901131 GB ] [ VIRT MEM : 8.125744 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.319493 s ] [ CPU TIME: 773.935096 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 0.3387280782780420E-01 + +Summary at N_det = 5 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -192.82837685 +# PT2 -0.77856875 0.00000000 +# rPT2 -0.57207180 0.00000000 +# +# E+PT2 -193.60694560 0.00000000 +# E+rPT2 -193.40044865 0.00000000 +# ============ ============================= + + N_det = 5 + N_states = 1 + + * State 1 + < S^2 > = 1.820349502526855E-002 + E = -192.828376852041 + Variance = 2.03875778800838 + PT norm = 0.600802255069542 + PT2 = -0.778568746665224 + rPT2 = -0.572071795202100 + E+PT2 = -193.606945598706 +/- 0.000000000000000E+000 + E+rPT2 = -193.400448647243 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015876165 + Ven = -762.454474203493 + Vee = 220.071406829170 + Vecp = 0.000000000000000E+000 + T = 192.664674646117 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5788 -194.52368365 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.901150 GB ] [ VIRT MEM : 8.125744 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.369716 s ] [ CPU TIME: 777.402216 s ] <<<<< .. + +* Energy of state 1 -192.8393991991443 +* S^2 of state 1 0.9156478755398920E-02 +* Saved determinants 10 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 6 +* Number of unique alpha determinants 6 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.901321 GB ] [ VIRT MEM : 8.125744 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.425464 s ] [ CPU TIME: 781.343257 s ] <<<<< .. + +* Number of generators 10 + +.. >>>>> [ RES MEM : 1.901321 GB ] [ VIRT MEM : 8.125744 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.425831 s ] [ CPU TIME: 781.369919 s ] <<<<< .. + +* Number of selectors 10 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -192.8393991991443 + +.. >>>>> [ RES MEM : 1.901321 GB ] [ VIRT MEM : 8.125744 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.431090 s ] [ CPU TIME: 781.747024 s ] <<<<< .. + +* Number of generators 10 + +.. >>>>> [ RES MEM : 1.901321 GB ] [ VIRT MEM : 8.125744 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.431451 s ] [ CPU TIME: 781.773273 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 -193.5948308796 0.00 2.0186606647 0.3355482963 0.3680 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.901585 GB ] [ VIRT MEM : 8.125744 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.816910 s ] [ CPU TIME: 797.764363 s ] <<<<< .. + +* Number of generators 10 + +.. >>>>> [ RES MEM : 1.901585 GB ] [ VIRT MEM : 8.125744 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.817273 s ] [ CPU TIME: 797.791437 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 0.5208431294106408E-01 + +Summary at N_det = 10 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -192.83939920 +# PT2 -0.75543168 0.00000000 +# rPT2 -0.56563412 0.00000000 +# +# E+PT2 -193.59483088 0.00000000 +# E+rPT2 -193.40503332 0.00000000 +# ============ ============================= + + N_det = 10 + N_states = 1 + + * State 1 + < S^2 > = 9.156478755398920E-003 + E = -192.839399199144 + Variance = 2.01866066468635 + PT norm = 0.579265307323073 + PT2 = -0.755431680465025 + rPT2 = -0.565634116396927 + E+PT2 = -193.594830879609 +/- 0.000000000000000E+000 + E+rPT2 = -193.405033315541 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015876165 + Ven = -762.421610507646 + Vee = 220.023821647429 + Vecp = 0.000000000000000E+000 + T = 192.668373784908 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5721 -193.80785627 + -0.5788 -194.17495776 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.901627 GB ] [ VIRT MEM : 8.125744 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.856785 s ] [ CPU TIME: 800.578198 s ] <<<<< .. + +* Energy of state 1 -192.8479521839317 +* S^2 of state 1 0.1752689738782139E-01 +* Saved determinants 20 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 12 +* Number of unique alpha determinants 13 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.901722 GB ] [ VIRT MEM : 8.125744 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.935941 s ] [ CPU TIME: 806.106062 s ] <<<<< .. + +* Number of generators 20 + +.. >>>>> [ RES MEM : 1.901722 GB ] [ VIRT MEM : 8.125744 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.936306 s ] [ CPU TIME: 806.132522 s ] <<<<< .. + +* Number of selectors 20 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -192.8479521839317 + +.. >>>>> [ RES MEM : 1.901722 GB ] [ VIRT MEM : 8.125744 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.940877 s ] [ CPU TIME: 806.460001 s ] <<<<< .. + +* Number of generators 20 + +.. >>>>> [ RES MEM : 1.901722 GB ] [ VIRT MEM : 8.125744 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.941236 s ] [ CPU TIME: 806.486347 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 -193.5855878410 0.00 2.0010471401 0.3202855776 0.4104 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.902302 GB ] [ VIRT MEM : 8.125744 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.369303 s ] [ CPU TIME: 825.594730 s ] <<<<< .. + +* Number of generators 20 + +.. >>>>> [ RES MEM : 1.902302 GB ] [ VIRT MEM : 8.125744 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.369673 s ] [ CPU TIME: 825.620412 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 0.6623875828610118E-01 + +Summary at N_det = 20 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -192.84795218 +# PT2 -0.73763566 0.00000000 +# rPT2 -0.55869402 0.00000000 +# +# E+PT2 -193.58558784 0.00000000 +# E+rPT2 -193.40664620 0.00000000 +# ============ ============================= + + N_det = 20 + N_states = 1 + + * State 1 + < S^2 > = 1.752689738782139E-002 + E = -192.847952183932 + Variance = 2.00104714014347 + PT norm = 0.565937786008987 + PT2 = -0.737635657049815 + rPT2 = -0.558694020101607 + E+PT2 = -193.585587840982 +/- 0.000000000000000E+000 + E+rPT2 = -193.406646204033 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015876165 + Ven = -762.491952938053 + Vee = 220.050245850187 + Vecp = 0.000000000000000E+000 + T = 192.703739027769 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5656 -193.53648751 + -0.5721 -193.66431303 + -0.5788 -193.93527421 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.903244 GB ] [ VIRT MEM : 8.125744 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.431978 s ] [ CPU TIME: 829.860489 s ] <<<<< .. + +* Energy of state 1 -192.8581877404371 +* S^2 of state 1 0.7538385263512399E-02 +* Saved determinants 40 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 23 +* Number of unique alpha determinants 23 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.903297 GB ] [ VIRT MEM : 8.125744 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.499089 s ] [ CPU TIME: 834.515090 s ] <<<<< .. + +* Number of generators 40 + +.. >>>>> [ RES MEM : 1.903297 GB ] [ VIRT MEM : 8.125744 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.499452 s ] [ CPU TIME: 834.541118 s ] <<<<< .. + +* Number of selectors 40 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -192.8581877404371 + +.. >>>>> [ RES MEM : 1.903297 GB ] [ VIRT MEM : 8.125744 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.504023 s ] [ CPU TIME: 834.864307 s ] <<<<< .. + +* Number of generators 40 + +.. >>>>> [ RES MEM : 1.903297 GB ] [ VIRT MEM : 8.125744 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.504379 s ] [ CPU TIME: 834.889814 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 -193.5771364404 0.00 1.9788858901 0.3053850356 0.5625 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.903416 GB ] [ VIRT MEM : 8.125885 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.087921 s ] [ CPU TIME: 865.154004 s ] <<<<< .. + +* Number of generators 40 + +.. >>>>> [ RES MEM : 1.903416 GB ] [ VIRT MEM : 8.125885 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.088283 s ] [ CPU TIME: 865.179953 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 0.8302691114227122E-01 + +Summary at N_det = 40 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -192.85818774 +# PT2 -0.71894870 0.00000000 +# rPT2 -0.55075605 0.00000000 +# +# E+PT2 -193.57713644 0.00000000 +# E+rPT2 -193.40894379 0.00000000 +# ============ ============================= + + N_det = 40 + N_states = 1 + + * State 1 + < S^2 > = 7.538385263512399E-003 + E = -192.858187740437 + Variance = 1.97888589010909 + PT norm = 0.552616535721506 + PT2 = -0.718948699943893 + rPT2 = -0.550756045429472 + E+PT2 = -193.577136440381 +/- 0.000000000000000E+000 + E+rPT2 = -193.408943785867 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015876165 + Ven = -762.532183321914 + Vee = 220.058264774888 + Vecp = 0.000000000000000E+000 + T = 192.725714930423 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5587 -193.56835562 + -0.5656 -193.55398496 + -0.5721 -193.61782267 + -0.5788 -193.80101942 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.904522 GB ] [ VIRT MEM : 8.137768 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.139494 s ] [ CPU TIME: 868.654114 s ] <<<<< .. + +* Energy of state 1 -192.8688492839821 +* S^2 of state 1 0.2392082765884505E-02 +* Saved determinants 80 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 41 +* Number of unique alpha determinants 41 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.904694 GB ] [ VIRT MEM : 8.137768 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.202573 s ] [ CPU TIME: 872.992475 s ] <<<<< .. + +* Number of generators 80 + +.. >>>>> [ RES MEM : 1.904694 GB ] [ VIRT MEM : 8.137768 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.202962 s ] [ CPU TIME: 873.019928 s ] <<<<< .. + +* Number of selectors 80 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -192.8688492839821 + +.. >>>>> [ RES MEM : 1.904694 GB ] [ VIRT MEM : 8.137768 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.208204 s ] [ CPU TIME: 873.385220 s ] <<<<< .. + +* Number of generators 80 + +.. >>>>> [ RES MEM : 1.904694 GB ] [ VIRT MEM : 8.137768 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.208570 s ] [ CPU TIME: 873.411256 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 +========== ================= =========== =============== =============== ================= + 78 -193.5695697347 0.00 1.9556559262 0.2922726022 0.9484 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.905376 GB ] [ VIRT MEM : 8.137768 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.270294 s ] [ CPU TIME: 938.886424 s ] <<<<< .. + +* Number of generators 80 + +.. >>>>> [ RES MEM : 1.905376 GB ] [ VIRT MEM : 8.137768 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.270666 s ] [ CPU TIME: 938.912517 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 0.1004191676689458 + +Summary at N_det = 80 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -192.86884928 +# PT2 -0.70072045 0.00000000 +# rPT2 -0.54223888 0.00000000 +# +# E+PT2 -193.56956973 0.00000000 +# E+rPT2 -193.41108817 0.00000000 +# ============ ============================= + + N_det = 80 + N_states = 1 + + * State 1 + < S^2 > = 2.392082765884505E-003 + E = -192.868849283982 + Variance = 1.95565592618381 + PT norm = 0.540622421074845 + PT2 = -0.700720450748185 + rPT2 = -0.542238881774761 + E+PT2 = -193.569569734730 +/- 0.000000000000000E+000 + E+rPT2 = -193.411088165757 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015876165 + Ven = -762.570454137589 + Vee = 220.064749376594 + Vecp = 0.000000000000000E+000 + T = 192.746839600848 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5508 -193.54760851 + -0.5587 -193.55739229 + -0.5656 -193.55323031 + -0.5721 -193.59283534 + -0.5788 -193.72102752 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.906288 GB ] [ VIRT MEM : 8.137836 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.320824 s ] [ CPU TIME: 942.368957 s ] <<<<< .. + +* Energy of state 1 -192.8827030934348 +* S^2 of state 1 0.1251144239471812E-01 +* Saved determinants 160 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 72 +* Number of unique alpha determinants 72 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.906345 GB ] [ VIRT MEM : 8.137836 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.375471 s ] [ CPU TIME: 946.131479 s ] <<<<< .. + +* Number of generators 160 + +.. >>>>> [ RES MEM : 1.906345 GB ] [ VIRT MEM : 8.137836 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.375838 s ] [ CPU TIME: 946.158445 s ] <<<<< .. + +* Number of selectors 160 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -192.8827030934348 + +.. >>>>> [ RES MEM : 1.906345 GB ] [ VIRT MEM : 8.137836 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.380233 s ] [ CPU TIME: 946.473404 s ] <<<<< .. + +* Number of generators 160 + +.. >>>>> [ RES MEM : 1.906345 GB ] [ VIRT MEM : 8.137836 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.380598 s ] [ CPU TIME: 946.499976 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 +========== ================= =========== =============== =============== ================= + 84 -193.5545982552 0.609E-02 1.9281471525 0.2731041644 1.0015 + 155 -193.5613013230 0.00 1.9242012415 0.2778494201 1.3569 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.906364 GB ] [ VIRT MEM : 8.137836 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.752785 s ] [ CPU TIME: 1036.085905 s ] <<<<< .. + +* Number of generators 160 + +.. >>>>> [ RES MEM : 1.906364 GB ] [ VIRT MEM : 8.137836 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.753170 s ] [ CPU TIME: 1036.111052 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 0.1228602122261107 + +Summary at N_det = 160 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -192.88270309 +# PT2 -0.67859823 0.00000000 +# rPT2 -0.53104710 0.00000000 +# +# E+PT2 -193.56130132 0.00000000 +# E+rPT2 -193.41375019 0.00000000 +# ============ ============================= + + N_det = 160 + N_states = 1 + + * State 1 + < S^2 > = 1.251144239471812E-002 + E = -192.882703093435 + Variance = 1.92420124149078 + PT norm = 0.527114238160219 + PT2 = -0.678598229537996 + rPT2 = -0.531047100604523 + E+PT2 = -193.561301322973 +/- 0.000000000000000E+000 + E+rPT2 = -193.413750194039 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015876165 + Ven = -762.554796404549 + Vee = 220.031590341798 + Vecp = 0.000000000000000E+000 + T = 192.750487093152 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5422 -193.54006274 + -0.5508 -193.54311253 + -0.5587 -193.54958209 + -0.5656 -193.54928575 + -0.5721 -193.57495317 + -0.5788 -193.66393973 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.914135 GB ] [ VIRT MEM : 8.141907 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.866101 s ] [ CPU TIME: 1043.870925 s ] <<<<< .. + +* Energy of state 1 -192.9018454508144 +* S^2 of state 1 0.2088570769237913E-01 +* Saved determinants 320 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 122 +* Number of unique alpha determinants 122 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.914307 GB ] [ VIRT MEM : 8.141907 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.936258 s ] [ CPU TIME: 1048.687383 s ] <<<<< .. + +* Number of generators 320 + +.. >>>>> [ RES MEM : 1.914307 GB ] [ VIRT MEM : 8.141907 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.936627 s ] [ CPU TIME: 1048.714398 s ] <<<<< .. + +* Number of selectors 320 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -192.9018454508144 + +.. >>>>> [ RES MEM : 1.914307 GB ] [ VIRT MEM : 8.141907 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.941063 s ] [ CPU TIME: 1049.032342 s ] <<<<< .. + +* Number of generators 320 + +.. >>>>> [ RES MEM : 1.914307 GB ] [ VIRT MEM : 8.141907 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.941430 s ] [ CPU TIME: 1049.058952 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 -193.4207280118 0.156 1.8007202625 0.1896041744 1.0428 + 274 -193.5508358091 0.222E-02 1.8852301515 0.2585049039 2.0647 + 313 -193.5507458364 0.00 1.8810413323 0.2587604636 2.2911 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.914406 GB ] [ VIRT MEM : 8.141907 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.259991 s ] [ CPU TIME: 1206.555934 s ] <<<<< .. + +* Number of generators 320 + +.. >>>>> [ RES MEM : 1.914406 GB ] [ VIRT MEM : 8.141907 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.260355 s ] [ CPU TIME: 1206.578295 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 0.1535641738545147 + +Summary at N_det = 320 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -192.90184545 +# PT2 -0.64890039 0.00000000 +# rPT2 -0.51550744 0.00000000 +# +# E+PT2 -193.55074584 0.00000000 +# E+rPT2 -193.41735289 0.00000000 +# ============ ============================= + + N_det = 320 + N_states = 1 + + * State 1 + < S^2 > = 2.088570769237913E-002 + E = -192.901845450814 + Variance = 1.88104133227048 + PT norm = 0.508685033817181 + PT2 = -0.648900385605725 + rPT2 = -0.515507441133515 + E+PT2 = -193.550745836420 +/- 0.000000000000000E+000 + E+rPT2 = -193.417352891948 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015876165 + Ven = -762.681511308815 + Vee = 220.086426359992 + Vecp = 0.000000000000000E+000 + T = 192.803223621843 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5310 -193.53686758 + -0.5422 -193.53809586 + -0.5508 -193.54006263 + -0.5587 -193.54419380 + -0.5656 -193.54510745 + -0.5721 -193.56161358 + -0.5788 -193.62140023 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.925652 GB ] [ VIRT MEM : 8.278793 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.588059 s ] [ CPU TIME: 1229.572098 s ] <<<<< .. + +* Energy of state 1 -192.9284861803775 +* S^2 of state 1 0.2602501569710365E-01 +* Saved determinants 640 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 217 +* Number of unique alpha determinants 218 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.925652 GB ] [ VIRT MEM : 8.278793 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.657434 s ] [ CPU TIME: 1233.970155 s ] <<<<< .. + +* Number of generators 640 + +.. >>>>> [ RES MEM : 1.925652 GB ] [ VIRT MEM : 8.278793 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.657798 s ] [ CPU TIME: 1233.996364 s ] <<<<< .. + +* Number of selectors 640 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -192.9284861803775 + +.. >>>>> [ RES MEM : 1.925652 GB ] [ VIRT MEM : 8.278793 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.662958 s ] [ CPU TIME: 1234.361176 s ] <<<<< .. + +* Number of generators 640 + +.. >>>>> [ RES MEM : 1.925652 GB ] [ VIRT MEM : 8.278793 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.663323 s ] [ CPU TIME: 1234.387315 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 -193.4273733422 0.129 1.7664226979 0.1747823600 1.4450 + 310 -193.5383143695 0.304E-02 1.8294634093 0.2337598101 2.4585 + 503 -193.5383622626 0.214E-02 1.8251145588 0.2341343686 3.5127 + 630 -193.5378618026 0.00 1.8231962342 0.2340472064 4.1412 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.923996 GB ] [ VIRT MEM : 8.274883 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.829901 s ] [ CPU TIME: 1521.933854 s ] <<<<< .. + +* Number of generators 640 + +.. >>>>> [ RES MEM : 1.923996 GB ] [ VIRT MEM : 8.274883 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.830269 s ] [ CPU TIME: 1521.959110 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 0.1957206499721882 + +Summary at N_det = 640 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -192.92848618 +# PT2 -0.60937562 0.00000000 +# rPT2 -0.49380252 0.00000000 +# +# E+PT2 -193.53786180 0.00000000 +# E+rPT2 -193.42228870 0.00000000 +# ============ ============================= + + N_det = 640 + N_states = 1 + + * State 1 + < S^2 > = 2.602501569710365E-002 + E = -192.928486180378 + Variance = 1.82319623418303 + PT norm = 0.483784256051571 + PT2 = -0.609375622187650 + rPT2 = -0.493802521512669 + E+PT2 = -193.537861802565 +/- 0.000000000000000E+000 + E+rPT2 = -193.422288701890 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015876165 + Ven = -762.678308577450 + Vee = 220.035014436773 + Vecp = 0.000000000000000E+000 + T = 192.824792084135 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5155 -193.53458193 + -0.5310 -193.53544827 + -0.5422 -193.53638155 + -0.5508 -193.53771290 + -0.5587 -193.54035035 + -0.5656 -193.54144544 + -0.5721 -193.55187646 + =========== =================== + +* Number of unique alpha determinants 349 +* Number of unique beta determinants 349 +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.924110 GB ] [ VIRT MEM : 8.274883 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.874777 s ] [ CPU TIME: 1525.002060 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 1.924110 GB ] [ VIRT MEM : 8.274883 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.875684 s ] [ CPU TIME: 1525.066399 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 1.924110 GB ] [ VIRT MEM : 8.274883 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.876907 s ] [ CPU TIME: 1525.152026 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.924110 GB ] [ VIRT MEM : 8.274883 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.877638 s ] [ CPU TIME: 1525.203883 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.924110 GB ] [ VIRT MEM : 8.274883 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.877982 s ] [ CPU TIME: 1525.228111 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) 0.2853117883205414E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -192.9285100873 0.026007 0.190E-01 + 2 -192.9638361531 0.036554 0.153E-02 + 3 -192.9641926641 0.035830 0.412E-04 + 4 -192.9642307699 0.036445 0.117E-05 + 5 -192.9642321864 0.036443 0.188E-07 + 6 -192.9642322154 0.036439 0.332E-09 + 7 -192.9642322159 0.036439 0.453E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.925476 GB ] [ VIRT MEM : 8.278793 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.931439 s ] [ CPU TIME: 1529.029837 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.925476 GB ] [ VIRT MEM : 8.278793 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.931815 s ] [ CPU TIME: 1529.057535 s ] <<<<< .. + +* Energy of state 1 -192.9642322158820 +* S^2 of state 1 0.3643900416175658E-01 +* Saved determinants 1280 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.925632 GB ] [ VIRT MEM : 8.278793 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.043165 s ] [ CPU TIME: 1535.961357 s ] <<<<< .. + +* Number of generators 1280 + +.. >>>>> [ RES MEM : 1.925632 GB ] [ VIRT MEM : 8.278793 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.043531 s ] [ CPU TIME: 1535.987881 s ] <<<<< .. + +* Number of selectors 1280 +* Number of comb teeth 52 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -192.9642322158820 + +.. >>>>> [ RES MEM : 1.925632 GB ] [ VIRT MEM : 8.278793 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.054710 s ] [ CPU TIME: 1536.787437 s ] <<<<< .. + +* Number of generators 1280 + +.. >>>>> [ RES MEM : 1.925632 GB ] [ VIRT MEM : 8.278793 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.055087 s ] [ CPU TIME: 1536.814638 s ] <<<<< .. + +* Number of selectors 1280 +* Number of comb teeth 52 +* pt2_n_tasks_max 1 +* Number of tasks 1280 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1926571726799011E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -193.5239503059 0.227E-03 1.7435272896 0.2052200126 2.3243 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.923939 GB ] [ VIRT MEM : 8.275730 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.900773 s ] [ CPU TIME: 1731.092995 s ] <<<<< .. + +* Number of generators 1280 + +.. >>>>> [ RES MEM : 1.923939 GB ] [ VIRT MEM : 8.275730 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.901162 s ] [ CPU TIME: 1731.119645 s ] <<<<< .. + +* Number of selectors 1280 +* Number of comb teeth 52 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.2513468049617306 + +Summary at N_det = 1280 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -192.96423222 +# PT2 -0.55968613 0.00025829 +# rPT2 -0.46439556 0.00021432 +# +# E+PT2 -193.52391835 0.00025829 +# E+rPT2 -193.42862777 0.00021432 +# ============ ============================= + + N_det = 1280 + N_states = 1 + + * State 1 + < S^2 > = 3.643900416175658E-002 + E = -192.964232215882 + Variance = 1.74380125821281 + PT norm = 0.452981997425580 + PT2 = -0.559686131173416 + rPT2 = -0.464395557508140 + E+PT2 = -193.523918347055 +/- 2.582942655619087E-004 + E+rPT2 = -193.428627773390 +/- 2.143178163183966E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015876165 + Ven = -762.655738136515 + Vee = 219.956515246354 + Vecp = 0.000000000000000E+000 + T = 192.844974798115 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4938 -193.52873456 + -0.5155 -193.53097739 + -0.5310 -193.53232575 + -0.5422 -193.53339365 + -0.5508 -193.53454558 + -0.5587 -193.53641842 + -0.5656 -193.53748632 + =========== =================== + +* Number of unique alpha determinants 589 +* Number of unique beta determinants 589 + +.. >>>>> [ RES MEM : 1.924072 GB ] [ VIRT MEM : 8.275730 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.967864 s ] [ CPU TIME: 1735.758711 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) 0.5259655416011810E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -192.9642685122 0.036417 0.218E-01 + 2 -193.0079351999 0.043615 0.163E-02 + 3 -193.0084039938 0.042542 0.477E-04 + 4 -193.0084515257 0.043290 0.129E-05 + 5 -193.0084533062 0.043311 0.382E-07 + 6 -193.0084533622 0.043309 0.871E-09 + 7 -193.0084533635 0.043309 0.103E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.926796 GB ] [ VIRT MEM : 8.276886 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.006425 s ] [ CPU TIME: 1738.526413 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.926796 GB ] [ VIRT MEM : 8.276886 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.006775 s ] [ CPU TIME: 1738.553094 s ] <<<<< .. + +* Energy of state 1 -193.0084533634782 +* S^2 of state 1 0.4330925793792854E-01 +* Saved determinants 2560 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.926983 GB ] [ VIRT MEM : 8.276886 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.300874 s ] [ CPU TIME: 1756.703412 s ] <<<<< .. + +* Number of generators 2560 + +.. >>>>> [ RES MEM : 1.926983 GB ] [ VIRT MEM : 8.276886 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.301258 s ] [ CPU TIME: 1756.731854 s ] <<<<< .. + +* Number of selectors 2560 +* Number of comb teeth 68 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -193.0084533634782 + +.. >>>>> [ RES MEM : 1.926983 GB ] [ VIRT MEM : 8.276886 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.310932 s ] [ CPU TIME: 1757.423659 s ] <<<<< .. + +* Number of generators 2560 + +.. >>>>> [ RES MEM : 1.926983 GB ] [ VIRT MEM : 8.276886 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.311307 s ] [ CPU TIME: 1757.451393 s ] <<<<< .. + +* Number of selectors 2560 +* Number of comb teeth 68 +* pt2_n_tasks_max 1 +* Number of tasks 2560 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.3312913775444030E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -193.5103792123 0.854E-03 1.6439736754 0.1739652015 4.0563 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.944046 GB ] [ VIRT MEM : 8.307011 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.881347 s ] [ CPU TIME: 2074.144765 s ] <<<<< .. + +* Number of generators 2560 + +.. >>>>> [ RES MEM : 1.944046 GB ] [ VIRT MEM : 8.307011 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.881733 s ] [ CPU TIME: 2074.170469 s ] <<<<< .. + +* Number of selectors 2560 +* Number of comb teeth 68 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.3185693985138214 + +Summary at N_det = 2560 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -193.00845336 +# PT2 -0.50267444 0.00034293 +# rPT2 -0.42809242 0.00029205 +# +# E+PT2 -193.51112781 0.00034293 +# E+rPT2 -193.43654578 0.00029205 +# ============ ============================= + + N_det = 2560 + N_states = 1 + + * State 1 + < S^2 > = 4.330925793792854E-002 + E = -193.008453363478 + Variance = 1.64607195447328 + PT norm = 0.417396024493589 + PT2 = -0.502674442575520 + rPT2 = -0.428092420301623 + E+PT2 = -193.511127806054 +/- 3.429310262953396E-004 + E+rPT2 = -193.436545783780 +/- 2.920502030919067E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015876165 + Ven = -762.696088346660 + Vee = 219.913309864959 + Vecp = 0.000000000000000E+000 + T = 192.884309242059 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4644 -193.52991623 + -0.4938 -193.52943523 + -0.5155 -193.53031309 + -0.5310 -193.53114906 + -0.5422 -193.53191136 + -0.5508 -193.53274108 + -0.5587 -193.53401979 + =========== =================== + +* Number of unique alpha determinants 1014 +* Number of unique beta determinants 1014 + +.. >>>>> [ RES MEM : 1.944103 GB ] [ VIRT MEM : 8.307011 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.958806 s ] [ CPU TIME: 2079.514724 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) 0.9910251945257187E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -193.0085007143 0.043216 0.241E-01 + 2 -193.0608721019 0.049242 0.152E-02 + 3 -193.0614076854 0.047680 0.522E-04 + 4 -193.0614641638 0.048271 0.144E-05 + 5 -193.0614664027 0.048315 0.446E-07 + 6 -193.0614664722 0.048321 0.865E-09 + 7 -193.0614664736 0.048323 0.136E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.950680 GB ] [ VIRT MEM : 8.307011 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33.029721 s ] [ CPU TIME: 2084.552391 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.949444 GB ] [ VIRT MEM : 8.303104 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33.030325 s ] [ CPU TIME: 2084.595475 s ] <<<<< .. + +* Energy of state 1 -193.0614664736029 +* S^2 of state 1 0.4832260069913553E-01 +* Saved determinants 5120 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.949444 GB ] [ VIRT MEM : 8.303104 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33.233764 s ] [ CPU TIME: 2094.478790 s ] <<<<< .. + +* Number of generators 5120 + +.. >>>>> [ RES MEM : 1.949444 GB ] [ VIRT MEM : 8.303104 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33.234161 s ] [ CPU TIME: 2094.507089 s ] <<<<< .. + +* Number of selectors 5120 +* Number of comb teeth 85 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -193.0614664736029 + +.. >>>>> [ RES MEM : 1.951340 GB ] [ VIRT MEM : 8.303104 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33.243054 s ] [ CPU TIME: 2095.135546 s ] <<<<< .. + +* Number of generators 5120 + +.. >>>>> [ RES MEM : 1.951340 GB ] [ VIRT MEM : 8.303104 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33.243433 s ] [ CPU TIME: 2095.162812 s ] <<<<< .. + +* Number of selectors 5120 +* Number of comb teeth 85 +* pt2_n_tasks_max 1 +* Number of tasks 5120 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.6085553169250488E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -193.5016384872 0.127E-03 1.5303239976 0.1426704214 7.5272 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.009346 GB ] [ VIRT MEM : 8.365795 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41.574352 s ] [ CPU TIME: 2680.644287 s ] <<<<< .. + +* Number of generators 5120 + +.. >>>>> [ RES MEM : 2.009346 GB ] [ VIRT MEM : 8.365795 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41.574727 s ] [ CPU TIME: 2680.670944 s ] <<<<< .. + +* Number of selectors 5120 +* Number of comb teeth 85 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.3968063015167173 + +Summary at N_det = 5120 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -193.06146647 +# PT2 -0.43968330 0.00035582 +# rPT2 -0.38481367 0.00031141 +# +# E+PT2 -193.50114978 0.00035582 +# E+rPT2 -193.44628014 0.00031141 +# ============ ============================= + + N_det = 5120 + N_states = 1 + + * State 1 + < S^2 > = 4.832260069913553E-002 + E = -193.061466473603 + Variance = 1.52781403625626 + PT norm = 0.377607670582805 + PT2 = -0.439683304527035 + rPT2 = -0.384813665629061 + E+PT2 = -193.501149778130 +/- 3.558152052498529E-004 + E+rPT2 = -193.446280139232 +/- 3.114117638968335E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015876165 + Ven = -762.656290938232 + Vee = 219.807103380565 + Vecp = 0.000000000000000E+000 + T = 192.897705207899 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4281 -193.53283330 + -0.4644 -193.53163425 + -0.4938 -193.53089306 + -0.5155 -193.53105955 + -0.5310 -193.53142188 + -0.5422 -193.53184200 + -0.5508 -193.53235289 + =========== =================== + +* Number of unique alpha determinants 1695 +* Number of unique beta determinants 1695 + +.. >>>>> [ RES MEM : 2.010021 GB ] [ VIRT MEM : 8.365795 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41.651600 s ] [ CPU TIME: 2686.023811 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) 0.1871219277381897E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -193.0614735263 0.048315 0.252E-01 + 2 -193.1220510941 0.048664 0.149E-02 + 3 -193.1226723170 0.046796 0.504E-04 + 4 -193.1227341262 0.047167 0.164E-05 + 5 -193.1227365668 0.047176 0.868E-07 + 6 -193.1227367012 0.047172 0.208E-08 + 7 -193.1227367050 0.047175 0.431E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.022041 GB ] [ VIRT MEM : 8.374973 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41.796849 s ] [ CPU TIME: 2696.309799 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.019592 GB ] [ VIRT MEM : 8.370384 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41.797621 s ] [ CPU TIME: 2696.364980 s ] <<<<< .. + +* Energy of state 1 -193.1227367049868 +* S^2 of state 1 0.4717527282583049E-01 +* Saved determinants 10240 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.020924 GB ] [ VIRT MEM : 8.370384 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.138519 s ] [ CPU TIME: 2711.305837 s ] <<<<< .. + +* Number of generators 10240 + +.. >>>>> [ RES MEM : 2.020924 GB ] [ VIRT MEM : 8.370384 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.138924 s ] [ CPU TIME: 2711.334754 s ] <<<<< .. + +* Number of selectors 10240 +* Number of comb teeth 100 +* pt2_n_tasks_max 2 +* PT2 Energy denominator -193.1227367049868 + +.. >>>>> [ RES MEM : 2.019863 GB ] [ VIRT MEM : 8.366478 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.148731 s ] [ CPU TIME: 2712.028729 s ] <<<<< .. + +* Number of generators 10240 + +.. >>>>> [ RES MEM : 2.019863 GB ] [ VIRT MEM : 8.366478 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.149081 s ] [ CPU TIME: 2712.053730 s ] <<<<< .. + +* Number of selectors 10240 +* Number of comb teeth 100 +* pt2_n_tasks_max 2 +* Number of tasks 10732 +* Number of fragmented tasks 492 +* Number of threads for PT2 72 +* Memory (Gb) 0.1163445293903351 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -193.4961892961 0.518E-03 1.3896089513 0.1122006064 7.2139 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.148037 GB ] [ VIRT MEM : 8.491180 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 50.928296 s ] [ CPU TIME: 3334.302580 s ] <<<<< .. + +* Number of generators 10240 + +.. >>>>> [ RES MEM : 2.148037 GB ] [ VIRT MEM : 8.491180 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 50.928692 s ] [ CPU TIME: 3334.331771 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 0.4833564454527142 + +Summary at N_det = 10240 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -193.12273670 +# PT2 -0.37382116 0.00014925 +# rPT2 -0.33606974 0.00013418 +# +# E+PT2 -193.49655786 0.00014925 +# E+rPT2 -193.45880645 0.00013418 +# ============ ============================= + + N_det = 10240 + N_states = 1 + + * State 1 + < S^2 > = 4.717527282583049E-002 + E = -193.122736704987 + Variance = 1.39030991337530 + PT norm = 0.335159793344940 + PT2 = -0.373821155906191 + rPT2 = -0.336069740547706 + E+PT2 = -193.496557860893 +/- 1.492483437905550E-004 + E+rPT2 = -193.458806445535 +/- 1.341760662348750E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015876165 + Ven = -762.642522114118 + Vee = 219.715159075922 + Vecp = 0.000000000000000E+000 + T = 192.914610457044 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3848 -193.54517028 + -0.4281 -193.53997907 + -0.4644 -193.53722885 + -0.4938 -193.53557228 + -0.5155 -193.53490249 + -0.5310 -193.53465454 + -0.5422 -193.53461767 + =========== =================== + +* Number of unique alpha determinants 2856 +* Number of unique beta determinants 2856 + +.. >>>>> [ RES MEM : 2.148144 GB ] [ VIRT MEM : 8.487274 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 51.061112 s ] [ CPU TIME: 3343.751859 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) 0.3572228923439980E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -193.1227443984 0.047187 0.250E-01 + 2 -193.1896416973 0.043649 0.141E-02 + 3 -193.1903327912 0.041920 0.494E-04 + 4 -193.1904002146 0.042089 0.129E-05 + 5 -193.1904024960 0.042071 0.632E-07 + 6 -193.1904026106 0.042067 0.197E-08 + 7 -193.1904026143 0.042069 0.568E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.168499 GB ] [ VIRT MEM : 8.510426 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 51.398978 s ] [ CPU TIME: 3368.015348 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.161209 GB ] [ VIRT MEM : 8.496555 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 51.400439 s ] [ CPU TIME: 3368.120796 s ] <<<<< .. + +* Energy of state 1 -193.1904026143378 +* S^2 of state 1 0.4206937102063144E-01 +* Saved determinants 20480 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.158142 GB ] [ VIRT MEM : 8.487274 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 51.877461 s ] [ CPU TIME: 3388.424458 s ] <<<<< .. + +* Number of generators 20480 + +.. >>>>> [ RES MEM : 2.158142 GB ] [ VIRT MEM : 8.487274 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 51.877900 s ] [ CPU TIME: 3388.455077 s ] <<<<< .. + +* Number of selectors 20480 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 +* PT2 Energy denominator -193.1904026143378 + +.. >>>>> [ RES MEM : 2.156708 GB ] [ VIRT MEM : 8.479462 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 51.889545 s ] [ CPU TIME: 3389.280360 s ] <<<<< .. + +* Number of generators 20480 + +.. >>>>> [ RES MEM : 2.156708 GB ] [ VIRT MEM : 8.479462 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 51.889979 s ] [ CPU TIME: 3389.311172 s ] <<<<< .. + +* Number of selectors 20480 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 +* Number of tasks 21884 +* Number of fragmented tasks 702 +* Number of threads for PT2 72 +* Memory (Gb) 0.2272848546504974 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -193.4951924986 0.955E-03 1.2314542721 0.0837552247 9.7854 + 7 -193.4960057039 0.932E-03 1.2319439036 0.0840823577 11.1144 + 12 -193.4959184813 0.531E-03 1.2293503353 0.0841757681 12.6784 + 14 -193.4957712244 0.470E-03 1.2288150416 0.0841308729 14.6318 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.362896 GB ] [ VIRT MEM : 8.660473 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 67.190682 s ] [ CPU TIME: 4477.563678 s ] <<<<< .. + +* Number of generators 20480 + +.. >>>>> [ RES MEM : 2.362896 GB ] [ VIRT MEM : 8.660473 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 67.191106 s ] [ CPU TIME: 4477.594217 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 0.5756564632331931 + +Summary at N_det = 20480 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -193.19040261 +# PT2 -0.30534871 0.00043754 +# rPT2 -0.28165128 0.00040358 +# +# E+PT2 -193.49575132 0.00043754 +# E+rPT2 -193.47205389 0.00040358 +# ============ ============================= + + N_det = 20480 + N_states = 1 + + * State 1 + < S^2 > = 4.206937102063144E-002 + E = -193.190402614338 + Variance = 1.22855004945523 + PT norm = 0.290064602652737 + PT2 = -0.305348706190189 + rPT2 = -0.281651279099019 + E+PT2 = -193.495751320528 +/- 4.375355273242574E-004 + E+rPT2 = -193.472053893437 +/- 4.035793780157183E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015876165 + Ven = -762.625531691028 + Vee = 219.596569729948 + Vecp = 0.000000000000000E+000 + T = 192.948543470577 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3361 -193.54061814 + -0.3848 -193.54249549 + -0.4281 -193.54072784 + -0.4644 -193.53904076 + -0.4938 -193.53775145 + -0.5155 -193.53705519 + -0.5310 -193.53668548 + =========== =================== + +* Number of unique alpha determinants 5007 +* Number of unique beta determinants 5006 + +.. >>>>> [ RES MEM : 2.365082 GB ] [ VIRT MEM : 8.660473 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 67.390888 s ] [ CPU TIME: 4491.802580 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) 0.6923732161521912E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -193.1904096444 0.042071 0.228E-01 + 2 -193.2594566312 0.034090 0.115E-02 + 3 -193.2601230930 0.032663 0.475E-04 + 4 -193.2601922415 0.032642 0.113E-05 + 5 -193.2601944106 0.032596 0.590E-07 + 6 -193.2601945189 0.032586 0.252E-08 + 7 -193.2601945234 0.032587 0.830E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.398335 GB ] [ VIRT MEM : 8.704479 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 68.435785 s ] [ CPU TIME: 4566.774481 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.383755 GB ] [ VIRT MEM : 8.676640 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 68.438236 s ] [ CPU TIME: 4566.950978 s ] <<<<< .. + +* Energy of state 1 -193.2601945233623 +* S^2 of state 1 0.3258723113201099E-01 +* Saved determinants 40960 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.371136 GB ] [ VIRT MEM : 8.661911 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 69.222527 s ] [ CPU TIME: 4599.180608 s ] <<<<< .. + +* Number of generators 40960 + +.. >>>>> [ RES MEM : 2.371136 GB ] [ VIRT MEM : 8.661911 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 69.223021 s ] [ CPU TIME: 4599.216139 s ] <<<<< .. + +* Number of selectors 40960 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 +* PT2 Energy denominator -193.2601945233623 + +.. >>>>> [ RES MEM : 2.371777 GB ] [ VIRT MEM : 8.661911 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 69.237040 s ] [ CPU TIME: 4600.222578 s ] <<<<< .. + +* Number of generators 40960 + +.. >>>>> [ RES MEM : 2.371777 GB ] [ VIRT MEM : 8.661911 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 69.237502 s ] [ CPU TIME: 4600.256226 s ] <<<<< .. + +* Number of selectors 40960 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 +* Number of tasks 56813 +* Number of fragmented tasks 12988 +* Number of threads for PT2 72 +* Memory (Gb) 0.4491655051708222 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -193.4974888743 0.233E-02 1.0404375340 0.0595782336 11.9388 + 7 -193.4982053969 0.988E-03 1.0440823289 0.0597497782 15.1204 + 10 -193.4984451813 0.698E-03 1.0437992455 0.0598535643 18.6465 + 15 -193.4986805186 0.588E-03 1.0454917299 0.0598921279 20.4945 + 17 -193.4987403113 0.518E-03 1.0451006080 0.0599256281 21.8091 + 18 -193.4986470539 0.525E-03 1.0447930759 0.0599048981 22.8762 + 19 -193.4985715383 0.502E-03 1.0443192030 0.0599009665 24.8007 + 20 -193.4984634129 0.489E-03 1.0439289535 0.0598741291 26.0418 + 24 -193.4981659220 0.419E-03 1.0423759401 0.0598123289 27.9365 + 25 -193.4981676935 0.401E-03 1.0424081649 0.0598083988 29.0635 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.726334 GB ] [ VIRT MEM : 8.967464 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 101.923391 s ] [ CPU TIME: 6928.296524 s ] <<<<< .. + +* Number of generators 40960 + +.. >>>>> [ RES MEM : 2.726334 GB ] [ VIRT MEM : 8.967464 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 101.923865 s ] [ CPU TIME: 6928.330264 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 0.6681195566599548 + +Summary at N_det = 40960 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -193.26019452 +# PT2 -0.23788472 0.00039566 +# rPT2 -0.22446340 0.00037333 +# +# E+PT2 -193.49807924 0.00039566 +# E+rPT2 -193.48465793 0.00037333 +# ============ ============================= + + N_det = 40960 + N_states = 1 + + * State 1 + < S^2 > = 3.258723113201099E-002 + E = -193.260194523362 + Variance = 1.04187759083372 + PT norm = 0.244525854807753 + PT2 = -0.237884718188960 + rPT2 = -0.224463401868359 + E+PT2 = -193.498079241551 +/- 3.956570213381415E-004 + E+rPT2 = -193.484657925231 +/- 3.733342841809454E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015876165 + Ven = -762.653914162998 + Vee = 219.505703807696 + Vecp = 0.000000000000000E+000 + T = 192.997999955775 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2817 -193.53412897 + -0.3361 -193.53683801 + -0.3848 -193.53890823 + -0.4281 -193.53874897 + -0.4644 -193.53809739 + -0.4938 -193.53742652 + -0.5155 -193.53701417 + =========== =================== + +* Number of unique alpha determinants 9481 +* Number of unique beta determinants 9482 + +.. >>>>> [ RES MEM : 2.731613 GB ] [ VIRT MEM : 8.967464 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 102.514300 s ] [ CPU TIME: 6970.502396 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) 0.1367784552276134 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -193.2601974533 0.032590 0.189E-01 + 2 -193.3247769045 0.021374 0.854E-03 + 3 -193.3253597447 0.020521 0.448E-04 + 4 -193.3254277490 0.020459 0.973E-06 + 5 -193.3254298137 0.020419 0.523E-07 + 6 -193.3254299154 0.020410 0.220E-08 + 7 -193.3254299199 0.020410 0.964E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.796619 GB ] [ VIRT MEM : 9.061302 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 106.268221 s ] [ CPU TIME: 7240.107252 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.767498 GB ] [ VIRT MEM : 9.005630 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 106.272559 s ] [ CPU TIME: 7240.419352 s ] <<<<< .. + +* Energy of state 1 -193.3254299198730 +* S^2 of state 1 0.2041049015774680E-01 +* Saved determinants 81920 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.736599 GB ] [ VIRT MEM : 8.970440 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 107.596299 s ] [ CPU TIME: 7290.244581 s ] <<<<< .. + +* Number of generators 81920 + +.. >>>>> [ RES MEM : 2.736599 GB ] [ VIRT MEM : 8.970440 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 107.596878 s ] [ CPU TIME: 7290.285915 s ] <<<<< .. + +* Number of selectors 81920 +* Number of comb teeth 100 +* pt2_n_tasks_max 9 +* PT2 Energy denominator -193.3254299198730 + +.. >>>>> [ RES MEM : 2.748173 GB ] [ VIRT MEM : 8.980228 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 107.624520 s ] [ CPU TIME: 7292.271238 s ] <<<<< .. + +* Number of generators 81920 + +.. >>>>> [ RES MEM : 2.748173 GB ] [ VIRT MEM : 8.980228 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 107.625097 s ] [ CPU TIME: 7292.312791 s ] <<<<< .. + +* Number of selectors 81920 +* Number of comb teeth 100 +* pt2_n_tasks_max 9 +* Number of tasks 130516 +* Number of fragmented tasks 20605 +* Number of threads for PT2 72 +* Memory (Gb) 0.8929268062114716 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -193.5025810945 0.222E-02 0.8425610015 0.0406780297 12.7565 + 4 -193.5030527564 0.140E-02 0.8462736131 0.0407320034 14.3066 + 6 -193.5034205595 0.105E-02 0.8497810567 0.0407567474 17.8592 + 7 -193.5034732277 0.888E-03 0.8492575012 0.0408131942 23.0803 + 9 -193.5038763155 0.690E-03 0.8510385143 0.0409046657 24.7772 + 10 -193.5039939724 0.626E-03 0.8527779565 0.0408845375 30.8422 + 15 -193.5047933853 0.563E-03 0.8574870810 0.0410285296 32.6841 + 17 -193.5050843470 0.571E-03 0.8602467915 0.0410312960 34.1513 + 18 -193.5049607293 0.552E-03 0.8597622904 0.0409992495 36.1457 + 19 -193.5050324627 0.527E-03 0.8607047150 0.0409927580 37.5915 + 20 -193.5047101719 0.597E-03 0.8587245988 0.0409381831 41.7512 + 23 -193.5045217912 0.536E-03 0.8577015184 0.0408997687 42.8322 + 24 -193.5043576470 0.539E-03 0.8562581291 0.0408919916 45.2260 + 25 -193.5042688440 0.524E-03 0.8554613189 0.0408848235 46.4136 + 27 -193.5041890582 0.528E-03 0.8541291279 0.0409083811 52.0363 + 30 -193.5041156824 0.499E-03 0.8534173959 0.0409108987 53.8842 + 32 -193.5040413452 0.471E-03 0.8531165500 0.0408952610 59.4887 + 34 -193.5039680405 0.448E-03 0.8528176589 0.0408752874 61.7002 + 37 -193.5041788248 0.412E-03 0.8538367835 0.0409236246 63.7572 + 39 -193.5041586887 0.406E-03 0.8537780166 0.0409177677 67.2692 + 41 -193.5040799799 0.391E-03 0.8531971000 0.0409081877 69.1762 + 42 -193.5041136795 0.383E-03 0.8535656734 0.0409059576 70.3493 + 43 -193.5040915792 0.374E-03 0.8537333424 0.0408853926 75.9812 + 47 -193.5042697030 0.329E-03 0.8551657017 0.0409062056 81.3579 + 52 -193.5044096457 0.303E-03 0.8557865866 0.0409385419 82.8920 + 54 -193.5043446195 0.307E-03 0.8555390966 0.0409212620 85.8324 + 55 -193.5043577725 0.301E-03 0.8555209067 0.0409263030 87.2337 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.438408 GB ] [ VIRT MEM : 9.575184 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 195.221966 s ] [ CPU TIME: 13536.548120 s ] <<<<< .. + +* Number of generators 81920 + +.. >>>>> [ RES MEM : 3.438408 GB ] [ VIRT MEM : 9.575184 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 195.222532 s ] [ CPU TIME: 13536.588830 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 0.7505193740461771 + +Summary at N_det = 81920 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -193.32542992 +# PT2 -0.17892785 0.00030116 +# rPT2 -0.17189291 0.00028932 +# +# E+PT2 -193.50435777 0.00030116 +# E+rPT2 -193.49732283 0.00028932 +# ============ ============================= + + N_det = 81920 + N_states = 1 + + * State 1 + < S^2 > = 2.041049015774680E-002 + E = -193.325429919873 + Variance = 0.855520906746535 + PT norm = 0.202302503620362 + PT2 = -0.178927852630401 + rPT2 = -0.171892911265376 + E+PT2 = -193.504357772503 +/- 3.011563900366287E-004 + E+rPT2 = -193.497322831138 +/- 2.893157653688376E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015876165 + Ven = -762.725107628462 + Vee = 219.452304688990 + Vecp = 0.000000000000000E+000 + T = 193.057357143434 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2245 -193.53873404 + -0.2817 -193.53667684 + -0.3361 -193.53729816 + -0.3848 -193.53838381 + -0.4281 -193.53838024 + -0.4644 -193.53801551 + -0.4938 -193.53758230 + =========== =================== + +* Number of unique beta determinants 20173 +* Number of unique alpha determinants 20170 + +.. >>>>> [ RES MEM : 3.437244 GB ] [ VIRT MEM : 9.569336 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 197.353336 s ] [ CPU TIME: 13689.245770 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) 0.2770039066672325 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -193.3254326998 0.020410 0.130E-01 + 2 -193.3745208027 0.008578 0.422E-03 + 3 -193.3748955614 0.008225 0.382E-04 + 4 -193.3749455501 0.008176 0.758E-06 + 5 -193.3749471611 0.008159 0.421E-07 + 6 -193.3749472443 0.008154 0.196E-08 + 7 -193.3749472483 0.008153 0.835E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.575394 GB ] [ VIRT MEM : 9.763680 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 211.690930 s ] [ CPU TIME: 14714.222759 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.516872 GB ] [ VIRT MEM : 9.652832 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 211.698625 s ] [ CPU TIME: 14714.776706 s ] <<<<< .. + +* Energy of state 1 -193.3749472482908 +* S^2 of state 1 0.8153092747087004E-02 +* Saved determinants 163840 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.445282 GB ] [ VIRT MEM : 9.579098 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 214.280050 s ] [ CPU TIME: 14790.044888 s ] <<<<< .. + +* Number of generators 163840 + +.. >>>>> [ RES MEM : 3.445282 GB ] [ VIRT MEM : 9.579098 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 214.280815 s ] [ CPU TIME: 14790.100395 s ] <<<<< .. + +* Number of selectors 163840 +* Number of comb teeth 100 +* pt2_n_tasks_max 17 +* PT2 Energy denominator -193.3749472482908 + +.. >>>>> [ RES MEM : 3.459232 GB ] [ VIRT MEM : 9.593639 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 214.333764 s ] [ CPU TIME: 14793.902481 s ] <<<<< .. + +* Number of generators 163840 + +.. >>>>> [ RES MEM : 3.459232 GB ] [ VIRT MEM : 9.593639 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 214.334519 s ] [ CPU TIME: 14793.957017 s ] <<<<< .. + +* Number of selectors 163840 +* Number of comb teeth 100 +* pt2_n_tasks_max 17 +* Number of tasks 270681 +* Number of fragmented tasks 29157 +* Number of threads for PT2 72 +* Memory (Gb) 1.780449408292770 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -193.5087079643 0.104E-02 0.6975348136 0.0278990291 24.1159 + 4 -193.5104214591 0.200E-02 0.7059124543 0.0282720734 26.2919 + 5 -193.5101539395 0.151E-02 0.7032391884 0.0282605399 36.0665 + 8 -193.5099619913 0.976E-03 0.7027131428 0.0281987446 39.9226 + 9 -193.5097295086 0.890E-03 0.7017367723 0.0281544295 43.6550 + 10 -193.5097077916 0.793E-03 0.7024134776 0.0281250464 47.2430 + 12 -193.5097926058 0.684E-03 0.7013323053 0.0282039399 51.4572 + 13 -193.5099895170 0.659E-03 0.7030025688 0.0282148748 55.7135 + 14 -193.5101151433 0.622E-03 0.7043281326 0.0282189267 60.1240 + 17 -193.5103142525 0.510E-03 0.7043564696 0.0282910829 72.5520 + 21 -193.5098048131 0.489E-03 0.7016566949 0.0281943594 76.1112 + 22 -193.5096253708 0.500E-03 0.7005420866 0.0281668866 84.1229 + 25 -193.5095647850 0.506E-03 0.7001296882 0.0281519676 85.2710 + 27 -193.5095837564 0.522E-03 0.7001539847 0.0281547788 92.9590 + 30 -193.5096218606 0.474E-03 0.7000983337 0.0281689499 99.4513 + 31 -193.5095308668 0.468E-03 0.6997765438 0.0281417728 102.2700 + 32 -193.5095394613 0.453E-03 0.7000968848 0.0281347034 103.3369 + 33 -193.5095100399 0.440E-03 0.6996218375 0.0281379042 107.2678 + 34 -193.5092920520 0.483E-03 0.6986713256 0.0280780801 109.7819 + 36 -193.5094371556 0.467E-03 0.6994155221 0.0281054780 112.1099 + 37 -193.5095818505 0.477E-03 0.7001930969 0.0281348471 115.9395 + 38 -193.5096211954 0.466E-03 0.7004016364 0.0281435433 117.5100 + 39 -193.5096841824 0.458E-03 0.7008667027 0.0281504389 119.7839 + 40 -193.5098052574 0.463E-03 0.7016590364 0.0281713708 123.0552 + 41 -193.5098396134 0.452E-03 0.7019147732 0.0281752841 124.5223 + 42 -193.5098906862 0.438E-03 0.7022654300 0.0281864363 131.3179 + 46 -193.5099378767 0.439E-03 0.7027196167 0.0281906866 136.2500 + 47 -193.5099130522 0.431E-03 0.7024958573 0.0281867173 138.9610 + 48 -193.5099699881 0.420E-03 0.7026820908 0.0282052018 141.4329 + 50 -193.5101106514 0.418E-03 0.7036719643 0.0282244712 142.7901 + 51 -193.5100386654 0.416E-03 0.7033569576 0.0282075850 146.6869 + 52 -193.5099758048 0.412E-03 0.7028285248 0.0282019107 149.9260 + 54 -193.5098996620 0.404E-03 0.7022143600 0.0281940381 152.5995 + 56 -193.5097933848 0.399E-03 0.7016733726 0.0281718850 156.6530 + 58 -193.5097668343 0.388E-03 0.7015642023 0.0281652637 167.1760 + 63 -193.5099330272 0.366E-03 0.7030023383 0.0281751773 171.5892 + 67 -193.5099087029 0.355E-03 0.7030332756 0.0281650751 173.7901 + 69 -193.5099583967 0.324E-03 0.7033191943 0.0281758151 176.7229 + 71 -193.5099541608 0.316E-03 0.7033400848 0.0281724588 179.7350 + 74 -193.5098955728 0.317E-03 0.7028799921 0.0281646542 191.3790 + 77 -193.5099947204 0.319E-03 0.7033621374 0.0281859513 193.8600 + 80 -193.5100408896 0.313E-03 0.7038823605 0.0281877035 196.1770 + 82 -193.5099991343 0.307E-03 0.7036962850 0.0281780492 198.5189 + 84 -193.5100353461 0.302E-03 0.7038595375 0.0281849233 200.7000 + 86 -193.5100747964 0.296E-03 0.7039723375 0.0281968600 204.1712 + 87 -193.5101034909 0.294E-03 0.7040466315 0.0282047953 205.7420 + 88 -193.5100943721 0.291E-03 0.7040855645 0.0282004981 207.0937 + 91 -193.5101199719 0.281E-03 0.7041243120 0.0282088145 211.0290 + 92 -193.5101069233 0.283E-03 0.7040594514 0.0282062751 214.7231 + 94 -193.5101669572 0.281E-03 0.7045088890 0.0282144659 217.0711 + 96 -193.5101649490 0.277E-03 0.7044642872 0.0282149425 219.7309 + 97 -193.5101284508 0.276E-03 0.7042134264 0.0282095168 222.1933 + 98 -193.5101443550 0.274E-03 0.7043907782 0.0282108583 225.3059 + 103 -193.5101533874 0.264E-03 0.7047302790 0.0282018422 229.4669 + 104 -193.5101289047 0.263E-03 0.7045937645 0.0281974812 232.0196 + 107 -193.5101462581 0.244E-03 0.7046797531 0.0281989621 234.3888 + 110 -193.5101164542 0.239E-03 0.7044571589 0.0281947894 238.3012 + 111 -193.5101002023 0.238E-03 0.7043420759 0.0281920281 244.2057 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.071388 GB ] [ VIRT MEM : 9.966213 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 459.280730 s ] [ CPU TIME: 32278.854814 s ] <<<<< .. + +* Number of generators 163840 + +.. >>>>> [ RES MEM : 4.071388 GB ] [ VIRT MEM : 9.966213 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 459.281507 s ] [ CPU TIME: 32278.910208 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 0.8117067787087167 + +Summary at N_det = 163840 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -193.37494725 +# PT2 -0.13514748 0.00023335 +# rPT2 -0.13144169 0.00022695 +# +# E+PT2 -193.51009473 0.00023335 +# E+rPT2 -193.50638894 0.00022695 +# ============ ============================= + + N_det = 163840 + N_states = 1 + + * State 1 + < S^2 > = 8.153092747087004E-003 + E = -193.374947248291 + Variance = 0.704252173956149 + PT norm = 0.167908958569494 + PT2 = -0.135147480025602 + rPT2 = -0.131441689483025 + E+PT2 = -193.510094728316 +/- 2.333482157096136E-004 + E+rPT2 = -193.506388937774 +/- 2.269497271048672E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015876165 + Ven = -762.804572508797 + Vee = 219.430758301917 + Vecp = 0.000000000000000E+000 + T = 193.108851082424 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1719 -193.53584823 + -0.2245 -193.53728595 + -0.2817 -193.53661374 + -0.3361 -193.53701655 + -0.3848 -193.53777932 + -0.4281 -193.53786531 + -0.4644 -193.53767122 + =========== =================== + +* Number of unique beta determinants 45914 +* Number of unique alpha determinants 45883 + +.. >>>>> [ RES MEM : 4.155388 GB ] [ VIRT MEM : 10.054382 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 467.153926 s ] [ CPU TIME: 32843.863034 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) 0.5703319720923901 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -193.3749473209 0.008153 0.587E-02 + 2 -193.3983282709 0.002017 0.257E-03 + 3 -193.3986640725 0.002056 0.249E-04 + 4 -193.3987194840 0.002321 0.619E-05 + 5 -193.3987277126 0.002418 0.486E-06 + 6 -193.3987283927 0.002419 0.384E-07 + 7 -193.3987284558 0.002414 0.270E-08 + 8 -193.3987284612 0.002412 0.120E-09 + 9 -193.3987284614 0.002412 0.497E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.185257 GB ] [ VIRT MEM : 10.148899 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 534.814497 s ] [ CPU TIME: 37657.497867 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.892426 GB ] [ VIRT MEM : 9.781212 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 534.908341 s ] [ CPU TIME: 37664.237661 s ] <<<<< .. + +* Energy of state 1 -193.3987284614440 +* S^2 of state 1 0.2411646788515837E-02 +* Saved determinants 327680 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.895935 GB ] [ VIRT MEM : 9.781212 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 539.678688 s ] [ CPU TIME: 37771.266154 s ] <<<<< .. + +* Number of generators 327680 + +.. >>>>> [ RES MEM : 3.895935 GB ] [ VIRT MEM : 9.781212 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 539.679844 s ] [ CPU TIME: 37771.349431 s ] <<<<< .. + +* Number of selectors 327680 +* Number of comb teeth 100 +* pt2_n_tasks_max 33 +* PT2 Energy denominator -193.3987284614440 + +.. >>>>> [ RES MEM : 3.925240 GB ] [ VIRT MEM : 9.811001 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 539.802327 s ] [ CPU TIME: 37780.145745 s ] <<<<< .. + +* Number of generators 327680 + +.. >>>>> [ RES MEM : 3.925240 GB ] [ VIRT MEM : 9.811001 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 539.803458 s ] [ CPU TIME: 37780.227439 s ] <<<<< .. + +* Number of selectors 327680 +* Number of comb teeth 100 +* pt2_n_tasks_max 33 +* Number of tasks 511024 +* Number of fragmented tasks 34482 +* Number of threads for PT2 72 +* Memory (Gb) 3.555494612455368 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -193.5157484920 0.282E-02 0.6402064483 0.0231197936 55.5251 + 4 -193.5151850922 0.199E-02 0.6347002692 0.0230443763 61.0240 + 6 -193.5139324302 0.153E-02 0.6270473551 0.0228369657 72.5841 + 7 -193.5140991294 0.130E-02 0.6265255005 0.0229157218 77.1430 + 8 -193.5143881211 0.115E-02 0.6288970912 0.0229535701 83.9342 + 9 -193.5140361401 0.108E-02 0.6264208699 0.0229020239 96.4421 + 13 -193.5134404914 0.839E-03 0.6222513075 0.0228260438 106.8239 + 14 -193.5132451580 0.801E-03 0.6211342205 0.0227860116 118.1410 + 17 -193.5130527391 0.643E-03 0.6203043478 0.0227485312 122.7521 + 18 -193.5133477918 0.676E-03 0.6223011634 0.0227867260 134.3895 + 20 -193.5131795581 0.652E-03 0.6214589269 0.0227423279 138.8813 + 22 -193.5132549024 0.618E-03 0.6219345392 0.0227429847 146.3084 + 23 -193.5128468273 0.721E-03 0.6193221368 0.0226733706 158.0050 + 24 -193.5130079486 0.682E-03 0.6201462439 0.0227105242 161.3772 + 27 -193.5132845083 0.706E-03 0.6220756526 0.0227471526 172.4330 + 28 -193.5132282801 0.682E-03 0.6220053753 0.0227287281 179.2208 + 29 -193.5132298483 0.658E-03 0.6218096516 0.0227376424 182.8630 + 30 -193.5131658482 0.639E-03 0.6219958439 0.0227066804 184.6740 + 31 -193.5132778462 0.628E-03 0.6229313463 0.0227160791 185.9601 + 32 -193.5131683046 0.618E-03 0.6223905032 0.0226918361 197.2689 + 33 -193.5130151549 0.618E-03 0.6218376749 0.0226545163 205.5927 + 35 -193.5131784165 0.588E-03 0.6234012750 0.0226580317 213.9100 + 38 -193.5132120297 0.542E-03 0.6234672867 0.0226721515 222.5090 + 39 -193.5131566996 0.531E-03 0.6230517040 0.0226629162 226.6186 + 40 -193.5132368420 0.523E-03 0.6235237058 0.0226763918 245.5874 + 43 -193.5131775114 0.492E-03 0.6230270249 0.0226677939 250.1042 + 45 -193.5132265876 0.447E-03 0.6232606552 0.0226742434 252.0878 + 47 -193.5132689693 0.430E-03 0.6235700847 0.0226800631 253.8260 + 49 -193.5131089680 0.430E-03 0.6225544092 0.0226512360 260.1271 + 50 -193.5130821369 0.422E-03 0.6223816974 0.0226482653 269.9540 + 51 -193.5130778777 0.414E-03 0.6223524440 0.0226479795 276.2841 + 52 -193.5130796123 0.406E-03 0.6223585074 0.0226483885 284.0531 + 54 -193.5130122196 0.382E-03 0.6223291928 0.0226193334 287.5052 + 55 -193.5129819700 0.376E-03 0.6220549558 0.0226160409 289.2415 + 58 -193.5130356086 0.361E-03 0.6220840316 0.0226350096 294.6934 + 59 -193.5130506258 0.355E-03 0.6222034337 0.0226361820 297.1419 + 61 -193.5131396508 0.350E-03 0.6229426896 0.0226444677 303.6211 + 63 -193.5132647127 0.314E-03 0.6236510063 0.0226697487 307.0681 + 64 -193.5132885103 0.310E-03 0.6238601172 0.0226726193 309.0380 + 65 -193.5133402115 0.310E-03 0.6242866950 0.0226794943 322.7454 + 69 -193.5133550721 0.296E-03 0.6244659793 0.0226776257 326.7073 + 70 -193.5133774617 0.293E-03 0.6247409918 0.0226773716 330.9432 + 72 -193.5134759204 0.296E-03 0.6250699424 0.0227024346 334.6260 + 73 -193.5134401919 0.294E-03 0.6248725457 0.0226945915 336.8446 + 76 -193.5133460217 0.265E-03 0.6243380054 0.0226757779 338.0990 + 77 -193.5133261984 0.262E-03 0.6242685406 0.0226704521 354.5897 + 78 -193.5133193941 0.259E-03 0.6242824516 0.0226678713 357.7505 + 79 -193.5133341335 0.256E-03 0.6244322472 0.0226682341 359.3971 + 81 -193.5133360073 0.256E-03 0.6244098200 0.0226712362 369.0021 + 83 -193.5133636758 0.251E-03 0.6245551573 0.0226765858 371.4840 + 85 -193.5134053973 0.247E-03 0.6249853527 0.0226816658 375.9228 + 86 -193.5134402120 0.247E-03 0.6252071317 0.0226869075 377.4310 + 87 -193.5134809525 0.247E-03 0.6254017043 0.0226956028 379.3893 + 88 -193.5135070814 0.246E-03 0.6255008351 0.0227021172 389.0490 + 89 -193.5134983718 0.243E-03 0.6254690704 0.0226994541 392.1886 + 91 -193.5134775517 0.238E-03 0.6253069164 0.0226990218 400.4450 + 96 -193.5134630563 0.227E-03 0.6251792313 0.0226995073 406.7160 + 97 -193.5134397915 0.226E-03 0.6250324797 0.0226954675 408.4461 + 98 -193.5134286180 0.223E-03 0.6250224061 0.0226923877 419.4440 + 101 -193.5135164022 0.223E-03 0.6255807145 0.0227060812 422.6307 + 103 -193.5134921795 0.216E-03 0.6254651499 0.0227015845 424.6636 + 104 -193.5134981898 0.214E-03 0.6254397295 0.0227045628 426.9139 + 105 -193.5135071893 0.212E-03 0.6254617414 0.0227068490 438.3960 + 108 -193.5134648348 0.209E-03 0.6252444535 0.0226986779 441.2404 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.895901 GB ] [ VIRT MEM : 10.235424 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 982.429965 s ] [ CPU TIME: 69440.505541 s ] <<<<< .. + +* Number of generators 327680 + +.. >>>>> [ RES MEM : 4.895901 GB ] [ VIRT MEM : 10.235424 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 982.431078 s ] [ CPU TIME: 69440.585842 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 0.8403131804890435 + +Summary at N_det = 327680 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -193.39872846 +# PT2 -0.11474339 0.00020689 +# rPT2 -0.11219684 0.00020230 +# +# E+PT2 -193.51347185 0.00020689 +# E+rPT2 -193.51092530 0.00020230 +# ============ ============================= + + N_det = 327680 + N_states = 1 + + * State 1 + < S^2 > = 2.411646788515837E-003 + E = -193.398728461444 + Variance = 0.625370863400754 + PT norm = 0.150655755097436 + PT2 = -0.114743389620245 + rPT2 = -0.112196840370614 + E+PT2 = -193.513471851064 +/- 2.068939242622963E-004 + E+rPT2 = -193.510925301815 +/- 2.023022386817395E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015876165 + Ven = -762.831282244790 + Vee = 219.411457909151 + Vecp = 0.000000000000000E+000 + T = 193.131079998030 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1314 -193.53737216 + -0.1719 -193.53636058 + -0.2245 -193.53714458 + -0.2817 -193.53670032 + -0.3361 -193.53697987 + -0.3848 -193.53755928 + -0.4281 -193.53765186 + =========== =================== + +* Number of unique beta determinants 90023 +* Number of unique alpha determinants 87213 + +.. >>>>> [ RES MEM : 5.010796 GB ] [ VIRT MEM : 10.343533 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 999.870256 s ] [ CPU TIME: 70686.839580 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) 1.135207116603851 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -193.3987284790 0.002412 0.144E-02 + 2 -193.4043281510 0.002293 0.480E-03 + 3 -193.4048357559 0.002902 0.950E-04 + 4 -193.4051292500 0.003821 0.471E-04 + 5 -193.4051938555 0.003968 0.344E-05 + 6 -193.4052022713 0.003862 0.471E-06 + 7 -193.4052033875 0.003802 0.288E-07 + 8 -193.4052034498 0.003792 0.153E-08 + 9 -193.4052034531 0.003791 0.995E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 5.577930 GB ] [ VIRT MEM : 11.057877 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1148.963490 s ] [ CPU TIME: 81236.965000 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.992031 GB ] [ VIRT MEM : 10.323978 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1149.035019 s ] [ CPU TIME: 81239.533927 s ] <<<<< .. + +* Energy of state 1 -193.4052034530969 +* S^2 of state 1 0.3790772803165128E-02 +* Saved determinants 655360 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.982391 GB ] [ VIRT MEM : 10.312374 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1158.157870 s ] [ CPU TIME: 81406.566539 s ] <<<<< .. + +* Number of generators 655347 + +.. >>>>> [ RES MEM : 4.982391 GB ] [ VIRT MEM : 10.312374 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1158.159705 s ] [ CPU TIME: 81406.699198 s ] <<<<< .. + +* Number of selectors 655347 +* Number of comb teeth 100 +* pt2_n_tasks_max 66 +* PT2 Energy denominator -193.4052034530969 + +.. >>>>> [ RES MEM : 5.055191 GB ] [ VIRT MEM : 10.380737 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1158.455952 s ] [ CPU TIME: 81427.872057 s ] <<<<< .. + +* Number of generators 655347 + +.. >>>>> [ RES MEM : 5.055191 GB ] [ VIRT MEM : 10.380737 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1158.457799 s ] [ CPU TIME: 81428.005095 s ] <<<<< .. + +* Number of selectors 655347 +* Number of comb teeth 100 +* pt2_n_tasks_max 66 +* Number of tasks 1011752 +* Number of fragmented tasks 36937 +* Number of threads for PT2 72 +* Memory (Gb) 7.105621444769204 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -193.5184965692 0.318E-02 0.6224354659 0.0220615695 101.5125 + 4 -193.5184969659 0.213E-02 0.6256318585 0.0220103932 116.0646 + 5 -193.5172008166 0.219E-02 0.6186617568 0.0217761439 130.9755 + 7 -193.5168034884 0.158E-02 0.6172420068 0.0216895937 143.2695 + 9 -193.5160449724 0.135E-02 0.6137732665 0.0215219195 162.1405 + 10 -193.5160575782 0.120E-02 0.6151778775 0.0214935383 169.8395 + 12 -193.5158142999 0.110E-02 0.6139015898 0.0214628652 188.2825 + 13 -193.5157036827 0.101E-02 0.6131617931 0.0214378861 199.8305 + 15 -193.5164165743 0.101E-02 0.6163489576 0.0215869339 206.6635 + 16 -193.5160941828 0.100E-02 0.6143143160 0.0215323256 210.9745 + 17 -193.5164567008 0.102E-02 0.6161776306 0.0215973918 227.7405 + 19 -193.5160693649 0.960E-03 0.6139843713 0.0215179811 241.5485 + 20 -193.5158553831 0.935E-03 0.6127772732 0.0214762479 255.5901 + 21 -193.5158248455 0.890E-03 0.6123340247 0.0214758003 257.6345 + 22 -193.5158709009 0.849E-03 0.6125764190 0.0214849971 262.8492 + 23 -193.5158749703 0.811E-03 0.6123547469 0.0214932641 277.9050 + 24 -193.5159175183 0.792E-03 0.6123250395 0.0215150468 285.5868 + 26 -193.5158655688 0.730E-03 0.6117505863 0.0215144044 295.3475 + 28 -193.5157056464 0.695E-03 0.6106403410 0.0214894888 320.0072 + 29 -193.5156691428 0.671E-03 0.6101292834 0.0214914884 339.2745 + 31 -193.5157568337 0.640E-03 0.6108009527 0.0215012471 341.9685 + 32 -193.5158248024 0.624E-03 0.6110137161 0.0215188280 345.7065 + 33 -193.5159324706 0.614E-03 0.6116186521 0.0215348899 355.0345 + 34 -193.5159001857 0.596E-03 0.6116083233 0.0215237673 374.6935 + 36 -193.5158362509 0.571E-03 0.6115899538 0.0215007463 379.9345 + 37 -193.5158033619 0.557E-03 0.6114576671 0.0214907881 386.9126 + 40 -193.5159681834 0.525E-03 0.6123193989 0.0215203598 395.9541 + 41 -193.5159713272 0.512E-03 0.6122859120 0.0215220874 415.9545 + 42 -193.5159496927 0.500E-03 0.6125443286 0.0215056096 432.4587 + 44 -193.5160557538 0.455E-03 0.6131772819 0.0215232585 443.5018 + 45 -193.5161170025 0.449E-03 0.6134547129 0.0215379330 456.9556 + 48 -193.5161103943 0.435E-03 0.6134515780 0.0215358808 464.2475 + 49 -193.5160743746 0.427E-03 0.6135341145 0.0215181998 475.0605 + 50 -193.5161149364 0.420E-03 0.6137561914 0.0215283537 487.2235 + 52 -193.5159774457 0.399E-03 0.6131986898 0.0214924599 494.5775 + 54 -193.5159674757 0.388E-03 0.6129167654 0.0214962077 501.9799 + 56 -193.5159640623 0.377E-03 0.6130174328 0.0214919699 508.0689 + 58 -193.5160423708 0.369E-03 0.6133253372 0.0215121217 524.9075 + 60 -193.5159936384 0.382E-03 0.6129072245 0.0215067537 534.5215 + 62 -193.5160051171 0.350E-03 0.6133328164 0.0214943640 541.9736 + 63 -193.5159499448 0.349E-03 0.6128892910 0.0214874200 548.7725 + 67 -193.5159104658 0.337E-03 0.6123777427 0.0214866996 560.8145 + 68 -193.5158631474 0.335E-03 0.6122481467 0.0214727670 565.3535 + 69 -193.5158406175 0.331E-03 0.6121007765 0.0214691231 576.0555 + 71 -193.5157930600 0.339E-03 0.6118380302 0.0214599408 591.6655 + 74 -193.5158428286 0.323E-03 0.6121028039 0.0214709696 593.0335 + 75 -193.5158550237 0.319E-03 0.6120793163 0.0214754038 602.0805 + 77 -193.5158086920 0.320E-03 0.6117132532 0.0214704192 603.5511 + 78 -193.5157979307 0.316E-03 0.6116263865 0.0214693444 629.3636 + 81 -193.5157860088 0.307E-03 0.6115981970 0.0214670632 635.3131 + 82 -193.5157646176 0.304E-03 0.6115042738 0.0214624257 641.2285 + 85 -193.5158358028 0.299E-03 0.6119824678 0.0214742594 650.6685 + 86 -193.5158884621 0.300E-03 0.6122697355 0.0214845479 663.4675 + 88 -193.5158564923 0.284E-03 0.6119787311 0.0214824578 664.9124 + 89 -193.5158865959 0.282E-03 0.6120182750 0.0214922556 680.1265 + 91 -193.5158659693 0.278E-03 0.6120105425 0.0214855230 694.9064 + 94 -193.5157983375 0.272E-03 0.6117611662 0.0214705775 699.5465 + 96 -193.5157882813 0.266E-03 0.6116418643 0.0214740094 707.4648 + 97 -193.5157605680 0.265E-03 0.6115459853 0.0214685399 711.7275 + 98 -193.5157467274 0.263E-03 0.6114170741 0.0214672752 721.2175 + 103 -193.5157385234 0.255E-03 0.6112819883 0.0214670313 723.6525 + 104 -193.5157350964 0.252E-03 0.6112382039 0.0214675592 738.5862 + 105 -193.5157515842 0.250E-03 0.6114005757 0.0214685479 746.8649 + 107 -193.5156891524 0.247E-03 0.6109563131 0.0214574385 755.4996 + 108 -193.5157242568 0.248E-03 0.6110930366 0.0214662388 764.3276 + 109 -193.5157403968 0.246E-03 0.6111275934 0.0214706708 767.8585 + 111 -193.5156975111 0.244E-03 0.6108761351 0.0214625741 772.1654 + 112 -193.5156784418 0.242E-03 0.6107196993 0.0214610543 783.3295 + 113 -193.5156606168 0.241E-03 0.6105522022 0.0214597958 790.0955 + 115 -193.5156774174 0.239E-03 0.6106706058 0.0214629432 795.5515 + 116 -193.5156673140 0.237E-03 0.6106479866 0.0214597850 797.7624 + 120 -193.5157230342 0.231E-03 0.6110845273 0.0214686350 809.2175 + 121 -193.5156847091 0.232E-03 0.6108417244 0.0214622400 811.2880 + 122 -193.5157125855 0.232E-03 0.6109908072 0.0214677090 823.4585 + 123 -193.5157198692 0.219E-03 0.6109840821 0.0214715546 832.3786 + 124 -193.5156995313 0.218E-03 0.6108198421 0.0214697064 839.3615 + 125 -193.5157014534 0.216E-03 0.6108346888 0.0214697758 842.8915 + 126 -193.5157020224 0.214E-03 0.6108253900 0.0214710339 853.9456 + 127 -193.5156854989 0.213E-03 0.6107152931 0.0214684577 856.0900 + 128 -193.5157578784 0.224E-03 0.6111649017 0.0214805132 860.5051 + 133 -193.5157553173 0.219E-03 0.6110082135 0.0214833787 870.7181 + 135 -193.5157663987 0.216E-03 0.6111977322 0.0214821504 875.0234 + 136 -193.5157851876 0.215E-03 0.6113164430 0.0214851994 877.1569 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.458462 GB ] [ VIRT MEM : 10.462494 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2047.590419 s ] [ CPU TIME: 145033.501048 s ] <<<<< .. + +* Number of generators 655347 + +.. >>>>> [ RES MEM : 5.458462 GB ] [ VIRT MEM : 10.462494 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2047.592286 s ] [ CPU TIME: 145033.633676 s ] <<<<< .. + +* Number of selectors 655347 +* 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 0.8464760013815711 + +Summary at N_det = 655360 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -193.40520345 +# PT2 -0.11058173 0.00021539 +# rPT2 -0.10825584 0.00021086 +# +# E+PT2 -193.51578519 0.00021539 +# E+rPT2 -193.51345929 0.00021086 +# ============ ============================= + + N_det = 655360 + N_states = 1 + + * State 1 + < S^2 > = 3.790772803165128E-003 + E = -193.405203453097 + Variance = 0.611316442990672 + PT norm = 0.146578304585901 + PT2 = -0.110581734547823 + rPT2 = -0.108255836320931 + E+PT2 = -193.515785187645 +/- 2.153931387902266E-004 + E+rPT2 = -193.513459289418 +/- 2.108627113950915E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015876165 + Ven = -762.836087000136 + Vee = 219.398477843899 + Vecp = 0.000000000000000E+000 + T = 193.142389826976 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1122 -193.58306565 + -0.1314 -193.54343740 + -0.1719 -193.53877708 + -0.2245 -193.53847482 + -0.2817 -193.53773907 + -0.3361 -193.53777730 + -0.3848 -193.53815270 + =========== =================== + +* Number of unique beta determinants 167385 +* Number of unique alpha determinants 166405 + +.. >>>>> [ RES MEM : 5.124981 GB ] [ VIRT MEM : 10.221508 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2084.632730 s ] [ CPU TIME: 147667.619606 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) 2.232887096703053 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -193.4052034565 0.003791 0.612E-03 + 2 -193.4076807546 0.004148 0.959E-04 + 3 -193.4077858837 0.004606 0.177E-04 + 4 -193.4078268375 0.005196 0.747E-05 + 5 -193.4078377857 0.005565 0.464E-06 + 6 -193.4078393817 0.005645 0.224E-06 + 7 -193.4078398109 0.005648 0.384E-07 + 8 -193.4078398904 0.005633 0.568E-08 + 9 -193.4078399018 0.005625 0.507E-09 + 10 -193.4078399029 0.005622 0.296E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 5.928493 GB ] [ VIRT MEM : 11.250797 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2440.632905 s ] [ CPU TIME: 172618.476315 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.698196 GB ] [ VIRT MEM : 9.784477 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2440.772708 s ] [ CPU TIME: 172624.469426 s ] <<<<< .. + +* Energy of state 1 -193.4078399029215 +* S^2 of state 1 0.5621743187362474E-02 +* Saved determinants 1310720 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.710682 GB ] [ VIRT MEM : 9.799160 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2458.916846 s ] [ CPU TIME: 172925.070095 s ] <<<<< .. + +* Number of generators 1310700 + +.. >>>>> [ RES MEM : 4.710682 GB ] [ VIRT MEM : 9.799160 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2458.920231 s ] [ CPU TIME: 172925.313465 s ] <<<<< .. + +* Number of selectors 1310700 +* Number of comb teeth 100 +* pt2_n_tasks_max 132 +* PT2 Energy denominator -193.4078399029215 + +.. >>>>> [ RES MEM : 4.826965 GB ] [ VIRT MEM : 9.916351 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2459.607212 s ] [ CPU TIME: 172974.119721 s ] <<<<< .. + +* Number of generators 1310700 + +.. >>>>> [ RES MEM : 4.826965 GB ] [ VIRT MEM : 9.916351 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2459.610540 s ] [ CPU TIME: 172974.358974 s ] <<<<< .. + +* Number of selectors 1310700 +* Number of comb teeth 100 +* pt2_n_tasks_max 132 +* Number of tasks 1895797 +* Number of fragmented tasks 37976 +* Number of threads for PT2 72 +* Memory (Gb) 14.20587562397122 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -193.5164794126 0.830E-03 0.6023162987 0.0210627398 190.3184 + 4 -193.5162030397 0.634E-03 0.6008063962 0.0209683585 218.7134 + 5 -193.5160178549 0.570E-03 0.5990700843 0.0209711069 221.8580 + 6 -193.5162230848 0.507E-03 0.6011891565 0.0209806026 292.2134 + 8 -193.5167280297 0.162E-02 0.6058072394 0.0210207706 309.4094 + 9 -193.5164710157 0.138E-02 0.6035484832 0.0209884664 311.8250 + 11 -193.5165007195 0.112E-02 0.6044284164 0.0209930308 322.0484 + 12 -193.5166310934 0.103E-02 0.6048460707 0.0210194388 332.6264 + 13 -193.5166911149 0.947E-03 0.6043864552 0.0210547868 364.0010 + 14 -193.5166796407 0.875E-03 0.6040456947 0.0210642640 392.4534 + 15 -193.5163878594 0.827E-03 0.6018788040 0.0210371051 395.3601 + 16 -193.5163381498 0.775E-03 0.6016877770 0.0210209137 414.1224 + 17 -193.5161885032 0.743E-03 0.6010856881 0.0209949006 431.9694 + 19 -193.5162476975 0.693E-03 0.6015947535 0.0209974650 470.3094 + 20 -193.5163450940 0.664E-03 0.6020875857 0.0210169665 490.3906 + 22 -193.5162688793 0.607E-03 0.6016363189 0.0210039954 526.5852 + 24 -193.5162345930 0.538E-03 0.6025111750 0.0209594174 529.4054 + 25 -193.5162929210 0.519E-03 0.6028127915 0.0209724691 541.0805 + 26 -193.5161978134 0.508E-03 0.6022800325 0.0209559779 551.2984 + 27 -193.5161303086 0.493E-03 0.6018942628 0.0209406619 564.0535 + 28 -193.5160895270 0.477E-03 0.6016273385 0.0209309254 568.2669 + 29 -193.5159925330 0.470E-03 0.6009174250 0.0209204722 616.2374 + 30 -193.5158952247 0.464E-03 0.6002096419 0.0209064055 656.7204 + 33 -193.5157275419 0.460E-03 0.5990479344 0.0208812447 672.3145 + 34 -193.5156255525 0.458E-03 0.5983439261 0.0208710805 689.9014 + 36 -193.5158317321 0.469E-03 0.5994089985 0.0209168703 715.9924 + 38 -193.5158729726 0.462E-03 0.5998129610 0.0209161906 720.7594 + 40 -193.5159649661 0.443E-03 0.6006355724 0.0209187437 734.9714 + 41 -193.5161207713 0.460E-03 0.6015635128 0.0209435901 774.3224 + 42 -193.5160677564 0.457E-03 0.6010484177 0.0209449779 776.2774 + 43 -193.5160758567 0.446E-03 0.6011017850 0.0209437321 806.9554 + 45 -193.5161632059 0.430E-03 0.6019952724 0.0209447925 826.6219 + 47 -193.5160623616 0.424E-03 0.6014306415 0.0209268598 832.8787 + 48 -193.5159791560 0.424E-03 0.6009112309 0.0209108686 854.8154 + 50 -193.5159080555 0.410E-03 0.6005014063 0.0208979834 876.8761 + 51 -193.5158681351 0.404E-03 0.6005277636 0.0208781580 899.8624 + 52 -193.5159333428 0.401E-03 0.6008340405 0.0208921487 911.7934 + 54 -193.5160846415 0.403E-03 0.6019091310 0.0209144591 938.0867 + 58 -193.5161919870 0.395E-03 0.6026697794 0.0209308826 957.4824 + 60 -193.5162396860 0.383E-03 0.6030408574 0.0209360960 965.3260 + 62 -193.5162099155 0.361E-03 0.6028119507 0.0209347738 977.4414 + 63 -193.5161886590 0.356E-03 0.6026182256 0.0209329407 987.7585 + 64 -193.5162264115 0.353E-03 0.6028299175 0.0209384290 1002.4344 + 67 -193.5161271044 0.343E-03 0.6020297656 0.0209257830 1007.4724 + 68 -193.5161441704 0.338E-03 0.6022260813 0.0209254184 1049.1854 + 71 -193.5161515439 0.324E-03 0.6023930328 0.0209266742 1082.7644 + 74 -193.5162428839 0.311E-03 0.6028586382 0.0209447279 1086.5764 + 75 -193.5163160103 0.316E-03 0.6031988333 0.0209597429 1100.0384 + 76 -193.5163161724 0.311E-03 0.6032057073 0.0209593450 1105.2864 + 77 -193.5163549132 0.310E-03 0.6036530039 0.0209599676 1114.9227 + 78 -193.5163703054 0.306E-03 0.6038783867 0.0209590711 1118.3187 + 80 -193.5163677817 0.299E-03 0.6037904294 0.0209593689 1127.7054 + 81 -193.5164064511 0.298E-03 0.6040370159 0.0209665753 1144.6004 + 82 -193.5163987310 0.295E-03 0.6041132701 0.0209613717 1162.9547 + 83 -193.5164152357 0.291E-03 0.6042773351 0.0209622974 1170.7615 + 84 -193.5164147287 0.288E-03 0.6041823427 0.0209642180 1185.3399 + 85 -193.5164303951 0.285E-03 0.6041864907 0.0209696762 1205.5644 + 86 -193.5164106975 0.282E-03 0.6040775287 0.0209653721 1212.6934 + 87 -193.5164715018 0.286E-03 0.6044645479 0.0209751628 1222.7174 + 88 -193.5164092613 0.277E-03 0.6041078515 0.0209642038 1226.9937 + 89 -193.5163710695 0.276E-03 0.6038350580 0.0209583325 1229.5324 + 91 -193.5163620789 0.270E-03 0.6038974683 0.0209531130 1250.6495 + 92 -193.5163778233 0.268E-03 0.6039374087 0.0209570709 1263.5284 + 93 -193.5163685271 0.265E-03 0.6038966112 0.0209552830 1270.9094 + 96 -193.5163907611 0.262E-03 0.6040773608 0.0209571404 1286.1414 + 97 -193.5163764507 0.260E-03 0.6039940098 0.0209541664 1292.7076 + 100 -193.5164372792 0.257E-03 0.6042428256 0.0209682812 1295.5645 + 103 -193.5164080054 0.258E-03 0.6039613063 0.0209666448 1352.8964 + 104 -193.5163929076 0.256E-03 0.6037983143 0.0209660065 1369.2285 + 110 -193.5163827319 0.252E-03 0.6035407017 0.0209695072 1385.0578 + 113 -193.5163783682 0.246E-03 0.6034598196 0.0209698775 1422.0234 + 116 -193.5163528136 0.241E-03 0.6032218422 0.0209674646 1423.3968 + 118 -193.5163152097 0.238E-03 0.6029628760 0.0209618744 1458.8162 + 121 -193.5163056751 0.234E-03 0.6030179258 0.0209567912 1484.8365 + 124 -193.5163486502 0.224E-03 0.6030578311 0.0209744476 1545.6786 + 134 -193.5163124870 0.213E-03 0.6028335455 0.0209665706 1559.4107 + 135 -193.5162963163 0.212E-03 0.6027108605 0.0209643435 1566.3317 + 136 -193.5163008199 0.210E-03 0.6026769173 0.0209666494 1592.2869 + 137 -193.5162483272 0.204E-03 0.6025939658 0.0209487140 1598.9076 + 138 -193.5162532547 0.203E-03 0.6026548918 0.0209490458 1605.7996 + 141 -193.5162474528 0.199E-03 0.6026641751 0.0209470988 1619.0820 + 143 -193.5162724731 0.199E-03 0.6028767876 0.0209496073 1630.3624 + 144 -193.5162692911 0.197E-03 0.6029305247 0.0209466307 1639.6073 + 145 -193.5162512887 0.197E-03 0.6028341210 0.0209427328 1648.9639 + 146 -193.5162189349 0.198E-03 0.6026324694 0.0209369305 1650.8446 + 148 -193.5162786635 0.198E-03 0.6030827980 0.0209443059 1652.5885 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.775753 GB ] [ VIRT MEM : 10.906040 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4117.950190 s ] [ CPU TIME: 291426.811123 s ] <<<<< .. + +* Number of generators 1310700 + +.. >>>>> [ RES MEM : 5.775753 GB ] [ VIRT MEM : 10.906040 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4117.953430 s ] [ CPU TIME: 291427.044174 s ] <<<<< .. + +* Number of selectors 1310700 +* 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 0.8494983467637668 + +Summary at N_det = 1310720 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -193.40783990 +# PT2 -0.10843876 0.00019823 +# rPT2 -0.10621418 0.00019416 +# +# E+PT2 -193.51627866 0.00019823 +# E+rPT2 -193.51405408 0.00019416 +# ============ ============================= + + N_det = 1310720 + N_states = 1 + + * State 1 + < S^2 > = 5.621743187362474E-003 + E = -193.407839902922 + Variance = 0.603082797967838 + PT norm = 0.144721476961586 + PT2 = -0.108438760595104 + rPT2 = -0.106214178353397 + E+PT2 = -193.516278663517 +/- 1.982279177764106E-004 + E+rPT2 = -193.514054081275 +/- 1.941613432114119E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015876165 + Ven = -762.836976107290 + Vee = 219.391147016542 + Vecp = 0.000000000000000E+000 + T = 193.147973311662 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1083 -193.54499723 + -0.1122 -193.57152168 + -0.1314 -193.54517600 + -0.1719 -193.53983251 + -0.2245 -193.53915349 + -0.2817 -193.53832046 + -0.3361 -193.53825370 + =========== =================== + +* Number of unique beta determinants 327173 +* Number of unique alpha determinants 330920 + +.. >>>>> [ RES MEM : 5.772640 GB ] [ VIRT MEM : 11.145798 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4199.473733 s ] [ CPU TIME: 297168.947649 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) 4.454276118427515 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -193.4078399035 0.005622 0.215E-03 + 2 -193.4087484042 0.005885 0.784E-05 + 3 -193.4087582114 0.005903 0.141E-05 + 4 -193.4087601870 0.005931 0.239E-06 + 5 -193.4087606680 0.005964 0.367E-07 + 6 -193.4087607262 0.005975 0.288E-08 + 7 -193.4087607326 0.005982 0.544E-09 + 8 -193.4087607336 0.005985 0.591E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 7.826893 GB ] [ VIRT MEM : 13.897163 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4825.470071 s ] [ CPU TIME: 340868.874420 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.600441 GB ] [ VIRT MEM : 10.966000 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4825.725900 s ] [ CPU TIME: 340875.812094 s ] <<<<< .. + +* Energy of state 1 -193.4087607335641 +* S^2 of state 1 0.5984596427974215E-02 +* Saved determinants 2621440 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.620800 GB ] [ VIRT MEM : 11.001118 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4861.974534 s ] [ CPU TIME: 341431.886526 s ] <<<<< .. + +* Number of generators 2621380 + +.. >>>>> [ RES MEM : 5.620800 GB ] [ VIRT MEM : 11.001118 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4861.980846 s ] [ CPU TIME: 341432.321606 s ] <<<<< .. + +* Number of selectors 2621380 +* Number of comb teeth 100 +* pt2_n_tasks_max 263 +* PT2 Energy denominator -193.4087607335641 + +.. >>>>> [ RES MEM : 5.885197 GB ] [ VIRT MEM : 11.265598 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4863.716193 s ] [ CPU TIME: 341539.162513 s ] <<<<< .. + +* Number of generators 2621380 + +.. >>>>> [ RES MEM : 5.885197 GB ] [ VIRT MEM : 11.265598 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4863.722444 s ] [ CPU TIME: 341539.611665 s ] <<<<< .. + +* Number of selectors 2621380 +* Number of comb teeth 100 +* pt2_n_tasks_max 263 +* Number of tasks 3610805 +* Number of fragmented tasks 38133 +* Number of threads for PT2 72 +* Memory (Gb) 23.65493124946952 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -193.5147495709 0.139E-02 0.5841322633 0.0206898439 300.8549 + 4 -193.5149599375 0.959E-03 0.5893784800 0.0205653529 346.7318 + 5 -193.5145883081 0.760E-03 0.5881413256 0.0204827120 387.5663 + 6 -193.5143036882 0.695E-03 0.5861273215 0.0204316430 435.7529 + 7 -193.5145735227 0.647E-03 0.5880693503 0.0204631930 474.7667 + 8 -193.5151004425 0.780E-03 0.5928741335 0.0204968837 527.6996 + 9 -193.5155590518 0.833E-03 0.5952375532 0.0205752492 592.0687 + 10 -193.5157322214 0.763E-03 0.5964492770 0.0205866524 597.5068 + 11 -193.5165730268 0.109E-02 0.6021094207 0.0207180401 629.9548 + 12 -193.5164812014 0.995E-03 0.6003952923 0.0207353580 674.9079 + 13 -193.5162496214 0.943E-03 0.5999147069 0.0206656592 710.8681 + 14 -193.5160939650 0.886E-03 0.5988029837 0.0206420089 768.3360 + 15 -193.5161956574 0.891E-03 0.5985070551 0.0206828750 800.1518 + 17 -193.5158571966 0.822E-03 0.5954046021 0.0206455263 835.4333 + 18 -193.5157750805 0.779E-03 0.5950686054 0.0206310752 838.5512 + 19 -193.5158405908 0.739E-03 0.5960741559 0.0206265355 905.3767 + 20 -193.5157597116 0.706E-03 0.5955749457 0.0206177455 931.4173 + 21 -193.5160440195 0.730E-03 0.5967445911 0.0206864735 955.1663 + 22 -193.5161052528 0.698E-03 0.5973249231 0.0206983158 991.1366 + 23 -193.5160450686 0.681E-03 0.5973961619 0.0206661523 1002.4185 + 24 -193.5161322918 0.658E-03 0.5980575037 0.0206808704 1026.2615 + 25 -193.5161076661 0.631E-03 0.5982085259 0.0206656651 1092.2736 + 27 -193.5161712271 0.586E-03 0.5990815593 0.0206630221 1133.9889 + 28 -193.5161818536 0.564E-03 0.5992542383 0.0206587179 1174.1379 + 29 -193.5162272350 0.546E-03 0.5992717715 0.0206728305 1211.1779 + 30 -193.5163362405 0.539E-03 0.6000269358 0.0206863069 1245.0048 + 31 -193.5163827962 0.523E-03 0.6004089191 0.0206935713 1254.8458 + 32 -193.5164366973 0.509E-03 0.6004561879 0.0207107754 1278.4357 + 33 -193.5163923751 0.496E-03 0.6006338467 0.0206854877 1349.9345 + 34 -193.5163906957 0.478E-03 0.6006271510 0.0206849731 1380.1158 + 36 -193.5163030385 0.457E-03 0.5997435976 0.0206767565 1412.4715 + 37 -193.5164011368 0.455E-03 0.6002785764 0.0206974303 1454.8828 + 38 -193.5163676519 0.444E-03 0.6002037058 0.0206896918 1458.7333 + 39 -193.5163926005 0.433E-03 0.6005099337 0.0206871056 1486.7982 + 40 -193.5164536816 0.427E-03 0.6010463512 0.0206933901 1501.2719 + 41 -193.5164144316 0.418E-03 0.6006674406 0.0206922309 1549.5578 + 42 -193.5163854000 0.409E-03 0.6004248950 0.0206886285 1588.9617 + 43 -193.5163899436 0.415E-03 0.6002793585 0.0206983999 1612.6858 + 44 -193.5163912010 0.406E-03 0.6003034028 0.0206973500 1616.5015 + 45 -193.5164240917 0.398E-03 0.6005123925 0.0207037065 1640.5577 + 46 -193.5164812036 0.393E-03 0.6007983556 0.0207163445 1694.5737 + 47 -193.5163578634 0.404E-03 0.5998355869 0.0207033217 1734.3198 + 50 -193.5164805800 0.391E-03 0.6004062110 0.0207327982 1765.6548 + 51 -193.5164364759 0.386E-03 0.6002475631 0.0207220065 1804.9158 + 52 -193.5164183820 0.378E-03 0.5999937605 0.0207217308 1835.3616 + 54 -193.5164419464 0.373E-03 0.6002826096 0.0207230727 1892.7024 + 55 -193.5164270104 0.367E-03 0.6003155498 0.0207144367 1941.0888 + 59 -193.5164359325 0.346E-03 0.6003934180 0.0207180517 1947.6428 + 60 -193.5164754774 0.342E-03 0.6005999043 0.0207254700 1963.0706 + 61 -193.5164466169 0.338E-03 0.6004597949 0.0207204777 1964.7549 + 62 -193.5163880950 0.337E-03 0.6001548856 0.0207079580 2008.1008 + 63 -193.5163234835 0.329E-03 0.5998876750 0.0206917585 2057.1440 + 64 -193.5163190569 0.324E-03 0.5998025392 0.0206946322 2065.2730 + 65 -193.5163221673 0.319E-03 0.5999133439 0.0206939907 2072.4827 + 69 -193.5162818147 0.310E-03 0.5996762734 0.0206863931 2107.1511 + 71 -193.5163382665 0.314E-03 0.6000315686 0.0206951562 2169.4430 + 72 -193.5163048756 0.311E-03 0.5998883002 0.0206871012 2191.0018 + 74 -193.5163255867 0.304E-03 0.5999205173 0.0206956833 2220.2107 + 76 -193.5163495762 0.308E-03 0.6002564445 0.0206955976 2244.0308 + 77 -193.5163474195 0.304E-03 0.6002514315 0.0206943789 2303.3398 + 80 -193.5163091482 0.297E-03 0.5999378165 0.0206914431 2379.5896 + 84 -193.5163301593 0.287E-03 0.6002304157 0.0206912437 2460.2218 + 87 -193.5163083118 0.286E-03 0.5999693353 0.0206912921 2468.4874 + 89 -193.5163456587 0.285E-03 0.6000014205 0.0207062690 2483.6548 + 90 -193.5163427858 0.282E-03 0.6000622636 0.0207042212 2490.4988 + 91 -193.5163100706 0.281E-03 0.5999075688 0.0206971782 2559.0663 + 92 -193.5163236973 0.278E-03 0.6001554060 0.0206955878 2565.5295 + 93 -193.5162952397 0.276E-03 0.5999395162 0.0206930300 2570.6807 + 96 -193.5163745681 0.284E-03 0.6002668206 0.0207090811 2591.7221 + 97 -193.5164088572 0.283E-03 0.6005279020 0.0207142773 2638.3277 + 98 -193.5164139954 0.280E-03 0.6005066318 0.0207163578 2643.5647 + 100 -193.5164612874 0.279E-03 0.6009395596 0.0207211011 2658.1918 + 103 -193.5164844391 0.275E-03 0.6011117908 0.0207257514 2689.7516 + 104 -193.5164897795 0.273E-03 0.6010840569 0.0207279109 2752.7948 + 105 -193.5165097547 0.266E-03 0.6012184257 0.0207313470 2787.0896 + 109 -193.5165058001 0.260E-03 0.6013008406 0.0207268749 2812.5518 + 111 -193.5164919818 0.255E-03 0.6012296049 0.0207232670 2868.8379 + 113 -193.5164450001 0.254E-03 0.6008901281 0.0207165160 2887.5257 + 115 -193.5164941086 0.257E-03 0.6012344102 0.0207238798 2897.2107 + 117 -193.5164529413 0.254E-03 0.6009490996 0.0207170505 2917.2698 + 118 -193.5164326457 0.253E-03 0.6008082757 0.0207141393 2925.0298 + 120 -193.5164817082 0.251E-03 0.6011938688 0.0207202030 3003.9316 + 124 -193.5165491159 0.240E-03 0.6017485289 0.0207281746 3073.2184 + 125 -193.5165506328 0.238E-03 0.6017830677 0.0207289469 3088.8878 + 126 -193.5165690071 0.237E-03 0.6018551208 0.0207340069 3109.9401 + 129 -193.5165599414 0.232E-03 0.6017687628 0.0207332152 3172.5994 + 131 -193.5165732200 0.230E-03 0.6018031730 0.0207366117 3218.6438 + 136 -193.5166486762 0.224E-03 0.6023111066 0.0207465086 3225.1200 + 137 -193.5166217226 0.224E-03 0.6021404577 0.0207418662 3259.1518 + 138 -193.5166359022 0.222E-03 0.6022324528 0.0207436636 3305.4789 + 143 -193.5167279196 0.219E-03 0.6027591793 0.0207616538 3349.9267 + 145 -193.5166797068 0.219E-03 0.6024875938 0.0207520789 3360.3568 + 147 -193.5166821069 0.214E-03 0.6023570831 0.0207578869 3419.6790 + 148 -193.5167054499 0.214E-03 0.6024855782 0.0207624949 3444.5764 + 152 -193.5166877582 0.210E-03 0.6022794813 0.0207630370 3446.9680 + 153 -193.5166955760 0.208E-03 0.6023253375 0.0207645428 3476.2528 + 154 -193.5166795734 0.208E-03 0.6022282848 0.0207616748 3530.5121 + 155 -193.5166707018 0.207E-03 0.6022121445 0.0207585987 3558.9087 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.249043 GB ] [ VIRT MEM : 12.005127 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8433.811211 s ] [ CPU TIME: 595768.025484 s ] <<<<< .. + +* Number of generators 2621380 + +.. >>>>> [ RES MEM : 7.249043 GB ] [ VIRT MEM : 12.005127 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8433.817286 s ] [ CPU TIME: 595768.462150 s ] <<<<< .. + +* Number of selectors 2621380 +* 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 0.8502945501507687 + +Summary at N_det = 2621440 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -193.40876073 +# PT2 -0.10790997 0.00020658 +# rPT2 -0.10571546 0.00020238 +# +# E+PT2 -193.51667070 0.00020658 +# E+rPT2 -193.51447620 0.00020238 +# ============ ============================= + + N_det = 2621440 + N_states = 1 + + * State 1 + < S^2 > = 5.984596427974215E-003 + E = -193.408760733564 + Variance = 0.602212144457890 + PT norm = 0.144078446384563 + PT2 = -0.107909968204901 + rPT2 = -0.105715463324042 + E+PT2 = -193.516670701769 +/- 2.065811401774727E-004 + E+rPT2 = -193.514476196888 +/- 2.023800146655820E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015876165 + Ven = -762.837398858774 + Vee = 219.388956199769 + Vecp = 0.000000000000000E+000 + T = 193.149666049276 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1062 -193.60395445 + -0.1083 -193.55334947 + -0.1122 -193.57103848 + -0.1314 -193.54643518 + -0.1719 -193.54060591 + -0.2245 -193.53968303 + -0.2817 -193.53878068 + =========== =================== + +* Number of unique beta determinants 601337 +* Number of unique alpha determinants 611531 + +.. >>>>> [ RES MEM : 7.250225 GB ] [ VIRT MEM : 13.087353 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8634.538386 s ] [ CPU TIME: 609805.865624 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) 8.759807065129280 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -193.4087607341 0.005985 0.257E-03 + 2 -193.4098793242 0.006290 0.101E-04 + 3 -193.4098911720 0.006340 0.186E-05 + 4 -193.4098946938 0.006410 0.682E-06 + 5 -193.4098962006 0.006489 0.919E-07 + 6 -193.4098964279 0.006518 0.214E-07 + 7 -193.4098964881 0.006523 0.353E-08 + 8 -193.4098964962 0.006521 0.274E-09 + 9 -193.4098964968 0.006521 0.228E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 11.617847 GB ] [ VIRT MEM : 18.616467 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10397.284428 s ] [ CPU TIME: 732566.513633 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 6.774311 GB ] [ VIRT MEM : 12.598873 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10397.794095 s ] [ CPU TIME: 732573.653063 s ] <<<<< .. + +* Energy of state 1 -193.4098964967985 +* S^2 of state 1 0.6521296597675205E-02 +* Saved determinants 5242880 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 6.713081 GB ] [ VIRT MEM : 12.160137 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10468.505024 s ] [ CPU TIME: 733541.485653 s ] <<<<< .. + +* Number of generators 5242729 + +.. >>>>> [ RES MEM : 6.713081 GB ] [ VIRT MEM : 12.160137 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10468.517179 s ] [ CPU TIME: 733542.358926 s ] <<<<< .. + +* Number of selectors 5242729 +* Number of comb teeth 100 +* pt2_n_tasks_max 525 +* PT2 Energy denominator -193.4098964967985 + +.. >>>>> [ RES MEM : 7.692097 GB ] [ VIRT MEM : 13.141926 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10472.056004 s ] [ CPU TIME: 733723.159532 s ] <<<<< .. + +* Number of generators 5242729 + +.. >>>>> [ RES MEM : 7.692097 GB ] [ VIRT MEM : 13.141926 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10472.067674 s ] [ CPU TIME: 733723.171118 s ] <<<<< .. + +* Number of selectors 5242729 +* Number of comb teeth 100 +* pt2_n_tasks_max 525 +* Number of tasks 6899390 +* Number of fragmented tasks 38457 +* Number of threads for PT2 72 +* Memory (Gb) 23.93087270792574 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -193.5164791542 0.221E-02 0.5920423503 0.0205776523 585.9780 + 4 -193.5174236527 0.181E-02 0.5977727590 0.0207457547 745.0440 + 5 -193.5171644464 0.124E-02 0.5943045453 0.0207817267 852.1550 + 6 -193.5168873143 0.109E-02 0.5948097402 0.0206567269 953.5356 + 7 -193.5178172213 0.133E-02 0.6010157344 0.0207883076 1046.4590 + 8 -193.5179331106 0.115E-02 0.6033877491 0.0207599718 1233.2040 + 9 -193.5178587625 0.103E-02 0.6033009408 0.0207523248 1287.6920 + 10 -193.5184294777 0.109E-02 0.6072020530 0.0208488272 1332.2449 + 11 -193.5179806454 0.109E-02 0.6052834332 0.0207538896 1382.8938 + 12 -193.5181542762 0.100E-02 0.6063126881 0.0207654049 1504.9241 + 13 -193.5178442100 0.975E-03 0.6051265653 0.0206786890 1611.0880 + 14 -193.5181829417 0.962E-03 0.6067530887 0.0207476739 1682.9921 + 15 -193.5177631281 0.991E-03 0.6045980400 0.0206645614 1749.3106 + 16 -193.5178261134 0.928E-03 0.6048647768 0.0206795233 1802.5447 + 17 -193.5178113874 0.871E-03 0.6051916894 0.0206569650 1857.9551 + 18 -193.5174465199 0.900E-03 0.6028048818 0.0206031030 1938.0300 + 19 -193.5170697965 0.932E-03 0.5999133798 0.0205620687 2081.9958 + 20 -193.5169686579 0.890E-03 0.5993068208 0.0205476321 2146.2951 + 21 -193.5169129476 0.848E-03 0.5990937873 0.0205399528 2163.3622 + 22 -193.5167715036 0.859E-03 0.5983148053 0.0205090307 2287.7731 + 23 -193.5165876411 0.842E-03 0.5974067409 0.0204702787 2344.0125 + 24 -193.5165804380 0.805E-03 0.5976135095 0.0204634606 2463.0110 + 25 -193.5164434620 0.784E-03 0.5967820693 0.0204435248 2517.9661 + 26 -193.5164421138 0.753E-03 0.5971281408 0.0204324047 2564.6742 + 27 -193.5163965223 0.726E-03 0.5969209821 0.0204205589 2700.3181 + 28 -193.5165092027 0.709E-03 0.5975785633 0.0204460223 2736.2101 + 29 -193.5165626610 0.686E-03 0.5976338900 0.0204623180 2830.4971 + 30 -193.5164932450 0.666E-03 0.5970694794 0.0204558459 2925.1199 + 31 -193.5166116015 0.655E-03 0.5977176942 0.0204761437 3008.4317 + 32 -193.5166588752 0.636E-03 0.5980086374 0.0204847613 3087.3635 + 33 -193.5165392495 0.629E-03 0.5975309643 0.0204498142 3169.9340 + 34 -193.5164499393 0.616E-03 0.5971790318 0.0204290505 3259.4861 + 35 -193.5164179919 0.599E-03 0.5964155774 0.0204409489 3291.5440 + 36 -193.5164047331 0.582E-03 0.5962291073 0.0204433828 3366.6384 + 37 -193.5164483083 0.568E-03 0.5964767007 0.0204487626 3467.6640 + 39 -193.5164607569 0.539E-03 0.5966513686 0.0204461204 3519.8930 + 40 -193.5165345776 0.530E-03 0.5971676579 0.0204563992 3547.8707 + 41 -193.5165335270 0.517E-03 0.5971676131 0.0204569095 3670.8972 + 42 -193.5166102854 0.511E-03 0.5975370512 0.0204705006 3738.4411 + 43 -193.5166835188 0.500E-03 0.5974671805 0.0205026990 3839.9807 + 44 -193.5166382340 0.491E-03 0.5972799430 0.0204910907 3852.2485 + 45 -193.5165234425 0.494E-03 0.5965160214 0.0204723718 3976.6208 + 47 -193.5165571615 0.473E-03 0.5968203062 0.0204765249 4087.3565 + 48 -193.5165445056 0.464E-03 0.5967749200 0.0204732621 4091.7329 + 49 -193.5166043973 0.458E-03 0.5968580171 0.0204921054 4153.2981 + 50 -193.5165349855 0.454E-03 0.5965362432 0.0204772570 4236.8441 + 51 -193.5167030714 0.476E-03 0.5976655586 0.0205022906 4245.1612 + 52 -193.5166348262 0.449E-03 0.5973506685 0.0204839885 4309.1851 + 53 -193.5166327671 0.441E-03 0.5973493534 0.0204820516 4378.5962 + 54 -193.5167660282 0.453E-03 0.5981734047 0.0205037515 4506.0820 + 58 -193.5166534675 0.426E-03 0.5975010597 0.0204834156 4601.4280 + 59 -193.5165875246 0.424E-03 0.5970350228 0.0204738437 4626.3620 + 61 -193.5165419732 0.417E-03 0.5965487516 0.0204716258 4706.5000 + 62 -193.5165356421 0.410E-03 0.5965387638 0.0204694480 4760.5930 + 63 -193.5165574749 0.393E-03 0.5965169571 0.0204796683 4825.0891 + 64 -193.5165491327 0.387E-03 0.5963422161 0.0204829047 4848.2181 + 65 -193.5165162430 0.382E-03 0.5961804782 0.0204755974 4884.2420 + 68 -193.5165667745 0.369E-03 0.5964198336 0.0204840490 4955.5335 + 69 -193.5165909407 0.364E-03 0.5965202046 0.0204898245 5066.3500 + 70 -193.5165913664 0.359E-03 0.5965331093 0.0204911153 5084.9555 + 71 -193.5165936165 0.354E-03 0.5964294624 0.0204957246 5140.0485 + 73 -193.5165688527 0.345E-03 0.5962526868 0.0204933033 5198.2140 + 74 -193.5165447789 0.328E-03 0.5959798909 0.0204943825 5271.4687 + 76 -193.5165315936 0.321E-03 0.5958993287 0.0204932663 5291.4930 + 77 -193.5165323487 0.316E-03 0.5959537051 0.0204916798 5422.3781 + 78 -193.5165973190 0.319E-03 0.5963982612 0.0205021127 5469.9257 + 80 -193.5166353317 0.318E-03 0.5965725134 0.0205098479 5513.2590 + 81 -193.5166005671 0.316E-03 0.5962565411 0.0205070324 5546.7031 + 82 -193.5166284768 0.313E-03 0.5963247951 0.0205154493 5615.9406 + 83 -193.5166300523 0.309E-03 0.5963071243 0.0205159463 5621.7898 + 84 -193.5166274391 0.306E-03 0.5962715039 0.0205160772 5697.4919 + 86 -193.5166579533 0.300E-03 0.5963944228 0.0205247711 5789.1221 + 87 -193.5166598743 0.296E-03 0.5964159347 0.0205239657 5810.1451 + 89 -193.5166477510 0.302E-03 0.5965561084 0.0205140619 5888.9651 + 90 -193.5166766937 0.300E-03 0.5967290361 0.0205195788 5902.8690 + 91 -193.5166653231 0.297E-03 0.5966467844 0.0205169489 5975.8441 + 92 -193.5166404948 0.295E-03 0.5964556421 0.0205135285 6038.4961 + 93 -193.5166661063 0.292E-03 0.5966432424 0.0205168792 6068.4223 + 94 -193.5166481621 0.290E-03 0.5965398689 0.0205135670 6111.0370 + 95 -193.5166748841 0.288E-03 0.5967606708 0.0205161747 6143.4094 + 96 -193.5166929170 0.286E-03 0.5968477450 0.0205194714 6153.3120 + 97 -193.5166632901 0.284E-03 0.5966820224 0.0205136049 6272.1931 + 100 -193.5166253691 0.279E-03 0.5964592072 0.0205075623 6301.5294 + 101 -193.5166353028 0.277E-03 0.5965232972 0.0205082935 6327.4381 + 103 -193.5166253100 0.272E-03 0.5964746880 0.0205072899 6429.6618 + 104 -193.5166408545 0.270E-03 0.5966151599 0.0205085676 6482.1022 + 105 -193.5166341452 0.268E-03 0.5965618287 0.0205080655 6579.7010 + 109 -193.5166811992 0.254E-03 0.5969335506 0.0205124358 6596.9540 + 110 -193.5166480196 0.254E-03 0.5967725784 0.0205054988 6600.8201 + 111 -193.5166496742 0.251E-03 0.5968568450 0.0205043306 6678.1132 + 113 -193.5166634809 0.249E-03 0.5970705467 0.0205043219 6771.1003 + 114 -193.5166805387 0.247E-03 0.5971391687 0.0205080748 6818.8170 + 116 -193.5166564541 0.244E-03 0.5971449481 0.0205007344 6829.0030 + 117 -193.5166641184 0.242E-03 0.5972792771 0.0204994599 6847.4201 + 118 -193.5166515363 0.241E-03 0.5971953584 0.0204968928 6899.2380 + 120 -193.5166229084 0.237E-03 0.5968974866 0.0204956309 6966.3828 + 121 -193.5166587617 0.238E-03 0.5970968262 0.0205020553 6970.3346 + 122 -193.5166918441 0.238E-03 0.5973227089 0.0205075452 6999.7351 + 123 -193.5167061083 0.236E-03 0.5974133563 0.0205099436 7069.7761 + 124 -193.5167040692 0.235E-03 0.5973799445 0.0205095511 7201.2300 + 125 -193.5167126098 0.233E-03 0.5973540265 0.0205130731 7214.5121 + 126 -193.5167163484 0.231E-03 0.5973875644 0.0205130430 7309.4740 + 128 -193.5167402372 0.229E-03 0.5975267354 0.0205171187 7396.8990 + 131 -193.5168010559 0.227E-03 0.5978243813 0.0205295453 7486.0050 + 135 -193.5167643099 0.222E-03 0.5975115818 0.0205263601 7514.8276 + 136 -193.5167559360 0.220E-03 0.5974145867 0.0205258953 7572.1780 + 137 -193.5167540316 0.219E-03 0.5974490694 0.0205239266 7618.2645 + 138 -193.5167524721 0.217E-03 0.5974105469 0.0205244225 7636.9203 + 139 -193.5167425103 0.216E-03 0.5972646540 0.0205253392 7685.7720 + 140 -193.5167829211 0.218E-03 0.5974690134 0.0205334226 7687.6329 + 141 -193.5167980365 0.217E-03 0.5976472373 0.0205333887 7695.1300 + 142 -193.5168048948 0.216E-03 0.5976717849 0.0205358674 7725.7948 + 143 -193.5168130674 0.214E-03 0.5977496172 0.0205365853 7832.1802 + 146 -193.5168467197 0.210E-03 0.5979604413 0.0205416397 7891.2150 + 147 -193.5168466780 0.209E-03 0.5979355847 0.0205423229 7916.7424 + 148 -193.5168520325 0.208E-03 0.5979484091 0.0205433952 7955.8275 + 149 -193.5168482091 0.206E-03 0.5979022950 0.0205435258 7968.5119 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 9.505066 GB ] [ VIRT MEM : 14.114784 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18461.697197 s ] [ CPU TIME: 1304010.945437 s ] <<<<< .. + +* Number of generators 5242729 + +.. >>>>> [ RES MEM : 9.505066 GB ] [ VIRT MEM : 14.114784 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18461.708421 s ] [ CPU TIME: 1304010.956574 s ] <<<<< .. + +* Number of selectors 5242729 +* 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 0.8516877793802339 + +Summary at N_det = 5242880 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -193.40989650 +# PT2 -0.10690961 0.00020595 +# rPT2 -0.10475808 0.00020181 +# +# E+PT2 -193.51680610 0.00020595 +# E+rPT2 -193.51465458 0.00020181 +# ============ ============================= + + N_det = 5242880 + N_states = 1 + + * State 1 + < S^2 > = 6.521296597675205E-003 + E = -193.409896496799 + Variance = 0.597609074968840 + PT norm = 0.143310989169832 + PT2 = -0.106909607383678 + rPT2 = -0.104758081750503 + E+PT2 = -193.516806104182 +/- 2.059549970523725E-004 + E+rPT2 = -193.514654578549 +/- 2.018102109449041E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015876165 + Ven = -762.838619422951 + Vee = 219.386363141067 + Vecp = 0.000000000000000E+000 + T = 193.152343908921 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1057 -193.53417336 + -0.1062 -193.55473947 + -0.1083 -193.55168744 + -0.1122 -193.56802104 + -0.1314 -193.54698045 + -0.1719 -193.54104347 + -0.2245 -193.54000136 + =========== =================== + +* Number of unique beta determinants 1083740 +* Number of unique alpha determinants 1067488 + +.. >>>>> [ RES MEM : 10.001038 GB ] [ VIRT MEM : 16.558510 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19065.395621 s ] [ CPU TIME: 1345997.665350 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) 17.10791074112058 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -193.4098964970 0.006521 0.250E-03 + 2 -193.4110220965 0.006925 0.646E-05 + 3 -193.4110296803 0.006921 0.103E-05 + 4 -193.4110310659 0.006919 0.129E-06 + 5 -193.4110314604 0.006925 0.350E-07 + 6 -193.4110315569 0.006930 0.101E-07 + 7 -193.4110315770 0.006935 0.172E-08 + 8 -193.4110315819 0.006937 0.296E-09 + 9 -193.4110315825 0.006938 0.207E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 19.654221 GB ] [ VIRT MEM : 28.556076 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24418.573504 s ] [ CPU TIME: 1718736.290070 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 9.966888 GB ] [ VIRT MEM : 16.522858 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24419.493061 s ] [ CPU TIME: 1718743.375484 s ] <<<<< .. + +* Energy of state 1 -193.4110315824888 +* S^2 of state 1 0.6937948948789720E-02 +* Saved determinants 10485760 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 8.803440 GB ] [ VIRT MEM : 13.429268 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24562.604368 s ] [ CPU TIME: 1720656.783597 s ] <<<<< .. + +* Number of generators 10485422 + +.. >>>>> [ RES MEM : 8.803440 GB ] [ VIRT MEM : 13.429268 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24562.628294 s ] [ CPU TIME: 1720658.502387 s ] <<<<< .. + +* Number of selectors 10485422 +* Number of comb teeth 100 +* pt2_n_tasks_max 638 +* PT2 Energy denominator -193.4110315824888 + +.. >>>>> [ RES MEM : 9.857258 GB ] [ VIRT MEM : 14.483479 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24569.564975 s ] [ CPU TIME: 1720998.038092 s ] <<<<< .. + +* Number of generators 10485422 + +.. >>>>> [ RES MEM : 9.857258 GB ] [ VIRT MEM : 14.483479 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24569.588168 s ] [ CPU TIME: 1720998.061172 s ] <<<<< .. + +* Number of selectors 10485422 +* Number of comb teeth 100 +* pt2_n_tasks_max 638 +* Number of tasks 12443547 +* Number of fragmented tasks 38653 +* Number of threads for PT2 72 +* Memory (Gb) 23.68639060087502 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -193.5151538959 0.188E-02 0.5749483503 0.0201927826 1061.1618 + 4 -193.5157894704 0.144E-02 0.5828197761 0.0201781965 1262.7712 + 5 -193.5148203646 0.150E-02 0.5748228061 0.0201020541 1475.8475 + 6 -193.5149819192 0.117E-02 0.5764016431 0.0201033831 1790.8056 + 7 -193.5156673249 0.121E-02 0.5805672582 0.0202283542 1964.0435 + 8 -193.5152489402 0.113E-02 0.5783558273 0.0201465909 2141.2295 + 9 -193.5151803677 0.101E-02 0.5787545344 0.0201134092 2345.5855 + 10 -193.5149524112 0.926E-03 0.5774879910 0.0200638790 2420.9240 + 11 -193.5150734337 0.844E-03 0.5789005080 0.0200636345 2665.5702 + 12 -193.5150745988 0.769E-03 0.5790465097 0.0200520454 2804.1021 + 13 -193.5149644544 0.715E-03 0.5792927546 0.0200101216 2978.8115 + 14 -193.5145779936 0.677E-03 0.5777076110 0.0199129327 3151.8185 + 15 -193.5149918079 0.757E-03 0.5800485341 0.0199920861 3357.2934 + 16 -193.5150480029 0.710E-03 0.5805372702 0.0199962420 3383.4605 + 17 -193.5150061898 0.667E-03 0.5804397963 0.0199810090 3509.8785 + 18 -193.5150621665 0.631E-03 0.5811595259 0.0199867782 3643.5476 + 19 -193.5149746257 0.603E-03 0.5812731304 0.0199543371 3918.0751 + 20 -193.5148404748 0.588E-03 0.5799848239 0.0199550919 4068.3000 + 21 -193.5147383587 0.618E-03 0.5794773110 0.0199310733 4074.1598 + 22 -193.5149690978 0.633E-03 0.5804186144 0.0199874302 4268.2187 + 23 -193.5148297654 0.621E-03 0.5794032192 0.0199707739 4426.2386 + 24 -193.5150072700 0.621E-03 0.5808101302 0.0199890064 4522.3623 + 25 -193.5151513710 0.613E-03 0.5811596118 0.0200262359 4736.8523 + 26 -193.5150350850 0.600E-03 0.5804544402 0.0200050607 4818.3245 + 27 -193.5150411372 0.577E-03 0.5802469394 0.0200112353 4901.3005 + 28 -193.5151707101 0.571E-03 0.5810308068 0.0200373879 5131.9250 + 29 -193.5153987139 0.597E-03 0.5823735016 0.0200791653 5335.5246 + 30 -193.5154266988 0.577E-03 0.5824576080 0.0200884893 5535.1776 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7414.6870 + 47 -193.5158308195 0.444E-03 0.5870736373 0.0200948547 7667.9325 + 48 -193.5158445263 0.435E-03 0.5870051954 0.0201030077 7756.2375 + 49 -193.5158391315 0.426E-03 0.5867883613 0.0201087618 7763.7490 + 50 -193.5158515808 0.417E-03 0.5867384448 0.0201149815 7926.0304 + 51 -193.5159024532 0.412E-03 0.5869276062 0.0201288395 8068.3165 + 52 -193.5159261762 0.404E-03 0.5869373168 0.0201389267 8191.5352 + 53 -193.5159513423 0.397E-03 0.5870591010 0.0201452756 8262.7567 + 54 -193.5160734777 0.409E-03 0.5878291744 0.0201637641 8389.7042 + 55 -193.5160377171 0.403E-03 0.5875679627 0.0201573927 8427.8434 + 58 -193.5160153078 0.389E-03 0.5873721919 0.0201535605 8653.3280 + 59 -193.5160771198 0.388E-03 0.5876888350 0.0201653792 8670.9991 + 60 -193.5161483430 0.388E-03 0.5881135325 0.0201791197 8782.0565 + 61 -193.5160820143 0.387E-03 0.5876521635 0.0201705113 8793.1636 + 62 -193.5161112143 0.380E-03 0.5881820458 0.0201702691 8896.4655 + 63 -193.5161665022 0.378E-03 0.5885208978 0.0201785908 9018.0297 + 64 -193.5161908180 0.373E-03 0.5888753329 0.0201768491 9035.8007 + 65 -193.5161329121 0.371E-03 0.5884543415 0.0201686301 9126.2775 + 67 -193.5161081939 0.370E-03 0.5881620664 0.0201679270 9167.4626 + 68 -193.5160932214 0.364E-03 0.5879210778 0.0201708334 9253.7135 + 69 -193.5161090032 0.359E-03 0.5879667221 0.0201766399 9361.9308 + 70 -193.5161172698 0.354E-03 0.5878300392 0.0201837719 9378.6760 + 71 -193.5160703751 0.352E-03 0.5875264841 0.0201781940 9542.8147 + 72 -193.5161172157 0.351E-03 0.5878612882 0.0201853013 9558.1165 + 73 -193.5161647237 0.348E-03 0.5882714288 0.0201907731 9672.8895 + 74 -193.5161473060 0.344E-03 0.5881305277 0.0201887086 9793.0715 + 75 -193.5161183139 0.340E-03 0.5879242439 0.0201836902 9876.1425 + 76 -193.5161435193 0.337E-03 0.5880230092 0.0201908497 9955.7939 + 77 -193.5161423362 0.332E-03 0.5880480578 0.0201890140 10106.3055 + 78 -193.5161709681 0.329E-03 0.5881416259 0.0201941156 10229.6236 + 79 -193.5162009252 0.327E-03 0.5882021219 0.0202032844 10242.3669 + 80 -193.5161816193 0.323E-03 0.5880525696 0.0202015376 10309.2485 + 81 -193.5161475039 0.321E-03 0.5877428844 0.0201987034 10444.3155 + 82 -193.5162139511 0.324E-03 0.5882351705 0.0202082589 10502.0948 + 83 -193.5162888476 0.329E-03 0.5887310889 0.0202191533 10552.9498 + 84 -193.5162685161 0.325E-03 0.5885600965 0.0202176915 10685.7686 + 86 -193.5163058603 0.320E-03 0.5887581108 0.0202236730 10873.3452 + 87 -193.5163051282 0.316E-03 0.5887584007 0.0202232202 10925.0585 + 88 -193.5163239390 0.313E-03 0.5887928079 0.0202292536 11012.9316 + 89 -193.5163882115 0.314E-03 0.5892124823 0.0202396289 11056.6726 + 90 -193.5163856584 0.311E-03 0.5890868289 0.0202427808 11149.1602 + 91 -193.5164342241 0.311E-03 0.5892958419 0.0202533346 11252.1968 + 92 -193.5164822312 0.311E-03 0.5895032066 0.0202635434 11393.4085 + 94 -193.5165214165 0.306E-03 0.5896845166 0.0202705739 11477.2255 + 96 -193.5165625125 0.302E-03 0.5898507806 0.0202811233 11519.9040 + 97 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0.5902094076 0.0202747731 12873.5781 + 118 -193.5166074661 0.270E-03 0.5903907233 0.0202775987 12908.6527 + 120 -193.5165661869 0.268E-03 0.5900942353 0.0202715573 13042.7657 + 121 -193.5165437096 0.266E-03 0.5899713283 0.0202677001 13087.2889 + 122 -193.5166457751 0.258E-03 0.5905079567 0.0202901762 13124.4545 + 123 -193.5166537200 0.256E-03 0.5904693365 0.0202940181 13278.7116 + 124 -193.5166754856 0.255E-03 0.5906190125 0.0202967181 13393.2905 + 125 -193.5166697979 0.253E-03 0.5905573322 0.0202963309 13506.9182 + 126 -193.5166956409 0.252E-03 0.5906644236 0.0203022169 13694.3285 + 128 -193.5166807091 0.249E-03 0.5905326932 0.0203002559 13807.2826 + 129 -193.5166422071 0.250E-03 0.5902892685 0.0202938377 13881.7612 + 131 -193.5166163898 0.247E-03 0.5900927516 0.0202907972 13970.2087 + 132 -193.5166383797 0.247E-03 0.5903585219 0.0202920991 13997.3658 + 134 -193.5166454762 0.243E-03 0.5904589629 0.0202908184 14070.5925 + 135 -193.5166678208 0.245E-03 0.5906684494 0.0202919656 14174.0281 + 137 -193.5166544281 0.243E-03 0.5905923623 0.0202891702 14348.0841 + 138 -193.5166552542 0.241E-03 0.5906899738 0.0202863192 14410.8467 + 139 -193.5166722276 0.240E-03 0.5907311878 0.0202908428 14492.0762 + 142 -193.5166804315 0.235E-03 0.5905947241 0.0202971462 14561.5427 + 143 -193.5166911105 0.234E-03 0.5906184163 0.0203007319 14637.4913 + 144 -193.5166941568 0.232E-03 0.5906999664 0.0202997488 14691.8067 + 145 -193.5166538738 0.234E-03 0.5904662816 0.0202926561 14709.3313 + 146 -193.5167349977 0.229E-03 0.5911212353 0.0203002025 14757.7114 + 147 -193.5167017924 0.230E-03 0.5909613301 0.0202936070 14907.0647 + 148 -193.5167027771 0.228E-03 0.5909803833 0.0202932632 14934.3059 + 149 -193.5167170620 0.227E-03 0.5911201424 0.0202947579 15007.4445 + 150 -193.5167096781 0.226E-03 0.5910879290 0.0202932582 15059.0625 + 151 -193.5166862843 0.226E-03 0.5908898958 0.0202906100 15097.2285 + 152 -193.5166958234 0.224E-03 0.5909732907 0.0202919989 15307.3507 + 153 -193.5166870368 0.223E-03 0.5908355683 0.0202930501 15340.7816 + 154 -193.5166882424 0.222E-03 0.5909022221 0.0202911236 15415.2605 + 155 -193.5166985346 0.220E-03 0.5909089976 0.0202940830 15478.5286 + 156 -193.5166986618 0.219E-03 0.5909011251 0.0202943672 15558.6864 + 157 -193.5166779887 0.219E-03 0.5907804598 0.0202906178 15601.7719 + 158 -193.5167022321 0.221E-03 0.5909514929 0.0202931477 15603.3911 + 159 -193.5167148575 0.220E-03 0.5910755954 0.0202941839 15793.0420 + 160 -193.5166884136 0.220E-03 0.5908730243 0.0202904436 15830.7878 + 161 -193.5166720304 0.219E-03 0.5907398648 0.0202885912 15898.3937 + 163 -193.5166473919 0.217E-03 0.5905227254 0.0202865755 15973.8718 + 165 -193.5166641582 0.215E-03 0.5906394775 0.0202885541 16081.1575 + 167 -193.5166513145 0.213E-03 0.5905957800 0.0202847888 16094.1598 + 168 -193.5166541156 0.212E-03 0.5906226322 0.0202845838 16176.2705 + 169 -193.5166433034 0.211E-03 0.5905244256 0.0202830222 16238.6985 + 170 -193.5166347688 0.210E-03 0.5904422276 0.0202825580 16361.6294 + 171 -193.5166236825 0.209E-03 0.5903592894 0.0202806955 16401.3808 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 12.611172 GB ] [ VIRT MEM : 17.525658 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41007.665734 s ] [ CPU TIME: 2890521.177975 s ] <<<<< .. + +* Number of generators 10485422 + +.. >>>>> [ RES MEM : 12.611172 GB ] [ VIRT MEM : 17.525658 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41007.688255 s ] [ CPU TIME: 2890521.199932 s ] <<<<< .. + +* Number of selectors 10485422 +* Number of comb teeth 100 +* pt2_n_tasks_max 638 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +Summary at N_det = 10485760 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -193.41103158 +# PT2 -0.10559210 0.00020878 +# rPT2 -0.10349319 0.00020463 +# +# E+PT2 -193.51662368 0.00020878 +# E+rPT2 -193.51452477 0.00020463 +# ============ ============================= + + N_det = 10485760 + N_states = 1 + + * State 1 + < S^2 > = 6.937948948789720E-003 + E = -193.411031582489 + Variance = 0.590359289430095 + PT norm = 0.142410306902963 + PT2 = -0.105592100026674 + rPT2 = -0.103493186229173 + E+PT2 = -193.516623682515 +/- 2.087820624581432E-004 + E+rPT2 = -193.514524768718 +/- 2.046319835085496E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015876165 + Ven = -762.839129278459 + Vee = 219.383460366734 + Vecp = 0.000000000000000E+000 + T = 193.154621453071 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1048 -193.50390379 + -0.1057 -193.51615955 + -0.1062 -193.52954999 + -0.1083 -193.54038871 + -0.1122 -193.56064728 + -0.1314 -193.54658609 + -0.1719 -193.54108959 + =========== =================== + +Wall time: 11:23:52 + diff --git a/cyclopentadiene/cc-pvdz/cyclopentadiene.natorb.out b/cyclopentadiene/cc-pvdz/cyclopentadiene.natorb.out new file mode 100644 index 0000000..93038a7 --- /dev/null +++ b/cyclopentadiene/cc-pvdz/cyclopentadiene.natorb.out @@ -0,0 +1,227 @@ +Date: 27/10/2020 21:57:29 +=============== +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 + + +Task server running : tcp://172.28.0.116:41279 +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.009018 GB ] [ VIRT MEM : 0.137962 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.029055 s ] [ CPU TIME: 0.020094 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137962 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.031117 s ] [ CPU TIME: 0.020729 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137962 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.067474 s ] [ CPU TIME: 0.022019 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137962 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.068069 s ] [ CPU TIME: 0.022432 s ] <<<<< .. + +* mo_num 100 + Read mo_occ +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011055 GB ] [ VIRT MEM : 4.857159 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.124769 s ] [ CPU TIME: 1.046986 s ] <<<<< .. + +* Number of virtual MOs 0 + Virtual MOs: + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011055 GB ] [ VIRT MEM : 4.857159 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.151372 s ] [ CPU TIME: 2.610340 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 1083740 +* Number of unique alpha determinants 1067488 + Read psi_coef 10485760 1 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 2.216171 GB ] [ VIRT MEM : 7.190525 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 127.701055 s ] [ CPU TIME: 2876.079809 s ] <<<<< .. + +* Number of active MOs 95 +* Number of core MOs 5 +* Number of inactive MOs 0 + Core MOs: + 1 2 3 4 5 + 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 + 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 99 100 + +.. >>>>> [ RES MEM : 2.216400 GB ] [ VIRT MEM : 7.190525 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 127.705239 s ] [ CPU TIME: 2876.378051 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 1.9872466433 11.9872466433 + 7 1.9839984426 13.9712450859 + 8 1.9839305751 15.9551756610 + 9 1.9792935921 17.9344692531 + 10 1.9787900505 19.9132593036 + 11 1.9779296828 21.8911889864 + 12 1.9755025700 23.8666915564 + 13 1.9746869302 25.8413784866 + 14 1.9720610241 27.8134395107 + 15 1.9712800265 29.7847195372 + 16 1.9703004676 31.7550200048 + 17 1.9519512795 33.7069712843 + 18 1.9181302819 35.6251015662 + 19 0.0698944163 35.6949959825 + 20 0.0377942103 35.7327901929 + 21 0.0178380703 35.7506282632 + 22 0.0167374276 35.7673656908 + 23 0.0146214889 35.7819871797 + 24 0.0143899731 35.7963771528 + 25 0.0133354258 35.8097125786 + 26 0.0127031728 35.8224157514 + 27 0.0121512411 35.8345669924 + 28 0.0118878492 35.8464548416 + 29 0.0111932922 35.8576481338 + 30 0.0105752597 35.8682233935 + 31 0.0100087735 35.8782321670 + 32 0.0069661042 35.8851982712 + 33 0.0061645869 35.8913628581 + 34 0.0060545232 35.8974173813 + 35 0.0060330677 35.9034504490 + 36 0.0058302402 35.9092806892 + 37 0.0058286297 35.9151093189 + 38 0.0056084518 35.9207177706 + 39 0.0052952110 35.9260129816 + 40 0.0052911851 35.9313041667 + 41 0.0048580689 35.9361622356 + 42 0.0042755481 35.9404377838 + 43 0.0036558003 35.9440935841 + 44 0.0035992463 35.9476928303 + 45 0.0032255716 35.9509184020 + 46 0.0030011537 35.9539195557 + 47 0.0029723923 35.9568919480 + 48 0.0026491127 35.9595410607 + 49 0.0024994329 35.9620404935 + 50 0.0023798736 35.9644203671 + 51 0.0022027313 35.9666230984 + 52 0.0020581008 35.9686811992 + 53 0.0019119566 35.9705931558 + 54 0.0019106835 35.9725038393 + 55 0.0018166123 35.9743204516 + 56 0.0015773809 35.9758978325 + 57 0.0015267879 35.9774246204 + 58 0.0013004834 35.9787251038 + 59 0.0012783777 35.9800034814 + 60 0.0011810407 35.9811845222 + 61 0.0011079420 35.9822924642 + 62 0.0010253318 35.9833177960 + 63 0.0009744964 35.9842922924 + 64 0.0009650548 35.9852573472 + 65 0.0009522684 35.9862096156 + 66 0.0009229587 35.9871325744 + 67 0.0009027132 35.9880352876 + 68 0.0008845125 35.9889198001 + 69 0.0008019828 35.9897217829 + 70 0.0007945255 35.9905163084 + 71 0.0007429786 35.9912592870 + 72 0.0006831247 35.9919424117 + 73 0.0006627344 35.9926051461 + 74 0.0006096154 35.9932147616 + 75 0.0005750373 35.9937897988 + 76 0.0004741609 35.9942639597 + 77 0.0004663669 35.9947303266 + 78 0.0004641065 35.9951944331 + 79 0.0004388852 35.9956333183 + 80 0.0004160877 35.9960494060 + 81 0.0004058188 35.9964552249 + 82 0.0003378777 35.9967931026 + 83 0.0003254973 35.9971185999 + 84 0.0003126131 35.9974312130 + 85 0.0003028495 35.9977340625 + 86 0.0002587430 35.9979928056 + 87 0.0002552883 35.9982480939 + 88 0.0002459312 35.9984940251 + 89 0.0002266067 35.9987206317 + 90 0.0001675511 35.9988881828 + 91 0.0001561529 35.9990443357 + 92 0.0001373434 35.9991816791 + 93 0.0001303825 35.9993120616 + 94 0.0001227393 35.9994348009 + 95 0.0001183153 35.9995531163 + 96 0.0001170066 35.9996701229 + 97 0.0001014592 35.9997715821 + 98 0.0000803860 35.9998519680 + 99 0.0000784599 35.9999304279 + 100 0.0000695721 36.0000000000 +======== ================ ================ + + +.. >>>>> [ RES MEM : 2.220703 GB ] [ VIRT MEM : 7.280701 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 127.734267 s ] [ CPU TIME: 2878.432590 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_md5 ] <<<<< .. + +.. >>>>> [ RES MEM : 2.220703 GB ] [ VIRT MEM : 7.280701 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 127.735289 s ] [ CPU TIME: 2878.504576 s ] <<<<< .. + +* Saved determinants 1 +Wall time: 0:02:12 + diff --git a/cyclopentadiene/cc-pvdz/cyclopentadiene.nofci.out b/cyclopentadiene/cc-pvdz/cyclopentadiene.nofci.out new file mode 100644 index 0000000..7b3678a --- /dev/null +++ b/cyclopentadiene/cc-pvdz/cyclopentadiene.nofci.out @@ -0,0 +1,4277 @@ +Date: 27/10/2020 21:59:42 +=============== +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 + + +Task server running : tcp://172.28.0.116:41279 +* mo_num 100 +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.010864 GB ] [ VIRT MEM : 4.857994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.001026 s ] [ CPU TIME: 0.153855 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.010864 GB ] [ VIRT MEM : 4.857994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.005139 s ] [ CPU TIME: 0.420853 s ] <<<<< .. + +* N_int 2 + MO map initialized: 12753775 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011074 GB ] [ VIRT MEM : 4.857994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.018867 s ] [ CPU TIME: 1.312401 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011074 GB ] [ VIRT MEM : 4.857994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.021222 s ] [ CPU TIME: 1.465818 s ] <<<<< .. + + AO map initialized : 15487395 +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011368 GB ] [ VIRT MEM : 4.857994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.025702 s ] [ CPU TIME: 1.745693 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011406 GB ] [ VIRT MEM : 4.857994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.029346 s ] [ CPU TIME: 1.980772 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011436 GB ] [ VIRT MEM : 4.857994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.034638 s ] [ CPU TIME: 2.287191 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011471 GB ] [ VIRT MEM : 4.857994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.039208 s ] [ CPU TIME: 2.564243 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011650 GB ] [ VIRT MEM : 4.857994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.042706 s ] [ CPU TIME: 2.799558 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011650 GB ] [ VIRT MEM : 4.857994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.044128 s ] [ CPU TIME: 2.897490 s ] <<<<< .. + + Providing the AO integrals +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.013126 GB ] [ VIRT MEM : 5.014400 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.123403 s ] [ CPU TIME: 6.727855 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.013302 GB ] [ VIRT MEM : 5.014400 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.127557 s ] [ CPU TIME: 6.997984 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.013325 GB ] [ VIRT MEM : 5.014400 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.130535 s ] [ CPU TIME: 7.191970 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.013336 GB ] [ VIRT MEM : 5.014400 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.132782 s ] [ CPU TIME: 7.338094 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 : 276.099974000000 s + wall time : 4.66793012619019 s ( x 59.1482662627908 ) + + AO -> MO integrals transformation + --------------------------------- + + Read mo_coef +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.140476 GB ] [ VIRT MEM : 5.208923 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.737894 s ] [ CPU TIME: 279.451736 s ] <<<<< .. + + Buffers : 34.28730 MB / core + 63.80952 % in 3.30769920349121 s 85.4319725036621 MB + 79.04762 % in 5.37904620170593 s 210.252624511719 MB + Molecular integrals provided: + Size of MO map 206.309848785400 MB + Number of MO integrals: 10495373 + cpu time : 399.731920000000 s + wall time : 6.82165098190308 s ( x 58.5975332159964 ) +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 1.113438 GB ] [ VIRT MEM : 6.250111 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.615338 s ] [ CPU TIME: 684.494080 s ] <<<<< .. + + * mo_label Natural +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 1.113438 GB ] [ VIRT MEM : 6.250111 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.667591 s ] [ CPU TIME: 688.194990 s ] <<<<< .. + +* Number of determinants 1 +* Dimension of the psi arrays 100000 + Read psi_coef 1 1 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 1.114216 GB ] [ VIRT MEM : 6.250111 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.706765 s ] [ CPU TIME: 690.971701 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 1.114216 GB ] [ VIRT MEM : 6.250111 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.707529 s ] [ CPU TIME: 691.026312 s ] <<<<< .. + + Read psi_det +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 1.117233 GB ] [ VIRT MEM : 6.253098 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.728469 s ] [ CPU TIME: 692.514142 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.117306 GB ] [ VIRT MEM : 6.253098 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.765709 s ] [ CPU TIME: 695.130609 s ] <<<<< .. + +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 1.117306 GB ] [ VIRT MEM : 6.253098 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.766456 s ] [ CPU TIME: 695.184084 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.117554 GB ] [ VIRT MEM : 6.256084 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.767579 s ] [ CPU TIME: 695.257336 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 1.128109 GB ] [ VIRT MEM : 6.275635 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.770393 s ] [ CPU TIME: 695.455208 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.128109 GB ] [ VIRT MEM : 6.275635 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.771151 s ] [ CPU TIME: 695.508947 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.128109 GB ] [ VIRT MEM : 6.275635 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.787327 s ] [ CPU TIME: 696.655743 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 1.128109 GB ] [ VIRT MEM : 6.275635 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.788074 s ] [ CPU TIME: 696.709404 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 2.006508 GB ] [ VIRT MEM : 8.165550 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.316253 s ] [ CPU TIME: 728.789412 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 2.006508 GB ] [ VIRT MEM : 8.165550 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.330696 s ] [ CPU TIME: 729.179440 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 2.009853 GB ] [ VIRT MEM : 8.231770 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.355001 s ] [ CPU TIME: 730.373864 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 2.009853 GB ] [ VIRT MEM : 8.231770 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.355803 s ] [ CPU TIME: 730.429796 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 2.009853 GB ] [ VIRT MEM : 8.231770 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.361640 s ] [ CPU TIME: 730.791919 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 2.009853 GB ] [ VIRT MEM : 8.231770 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.377448 s ] [ CPU TIME: 731.880522 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 2.010025 GB ] [ VIRT MEM : 8.231770 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.383219 s ] [ CPU TIME: 732.281916 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.010025 GB ] [ VIRT MEM : 8.231770 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.383970 s ] [ CPU TIME: 732.334310 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.010025 GB ] [ VIRT MEM : 8.231770 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.385170 s ] [ CPU TIME: 732.417090 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 2.010025 GB ] [ VIRT MEM : 8.231770 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.385921 s ] [ CPU TIME: 732.469590 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.010025 GB ] [ VIRT MEM : 8.231770 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.386269 s ] [ CPU TIME: 732.493676 s ] <<<<< .. + +* Nuclear repulsion energy 156.8900158761648 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 2.010025 GB ] [ VIRT MEM : 8.231770 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.387411 s ] [ CPU TIME: 732.572595 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.015141 GB ] [ VIRT MEM : 8.231770 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.396335 s ] [ CPU TIME: 733.192984 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 2.015141 GB ] [ VIRT MEM : 8.231770 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.397056 s ] [ CPU TIME: 733.243150 s ] <<<<< .. + +* Target maximum memory (GB) 2000 +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 2.015141 GB ] [ VIRT MEM : 8.231770 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.398000 s ] [ CPU TIME: 733.308678 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.015579 GB ] [ VIRT MEM : 8.231831 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.400503 s ] [ CPU TIME: 733.480505 s ] <<<<< .. + +* Energy of state 1 -192.8068445385071 +* 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 : 2.016560 GB ] [ VIRT MEM : 8.238083 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.481250 s ] [ CPU TIME: 739.137854 s ] <<<<< .. + + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 2.016560 GB ] [ VIRT MEM : 8.238083 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.482094 s ] [ CPU TIME: 739.197932 s ] <<<<< .. + +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 2.017200 GB ] [ VIRT MEM : 8.241070 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.483242 s ] [ CPU TIME: 739.274271 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.017200 GB ] [ VIRT MEM : 8.241070 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.483604 s ] [ CPU TIME: 739.300475 s ] <<<<< .. + +* Number of generators 1 + +.. >>>>> [ RES MEM : 2.017200 GB ] [ VIRT MEM : 8.241070 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.483961 s ] [ CPU TIME: 739.326266 s ] <<<<< .. + +* Number of selectors 1 +* Number of comb teeth 1 +* Number of core MOs 5 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -192.8068445385071 +* 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 : 2.019367 GB ] [ VIRT MEM : 8.251793 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.516030 s ] [ CPU TIME: 740.970364 s ] <<<<< .. + +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 2.019611 GB ] [ VIRT MEM : 8.251793 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.132270 s ] [ CPU TIME: 754.395045 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.020199 GB ] [ VIRT MEM : 8.251793 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.138811 s ] [ CPU TIME: 754.847516 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 : 2.020264 GB ] [ VIRT MEM : 8.251801 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.183447 s ] [ CPU TIME: 757.964164 s ] <<<<< .. + +* Number of selectors 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio -0.2438126004707474E-02 + +Summary at N_det = 5 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -192.80684454 +# PT2 -0.89193829 0.00000000 +# rPT2 -0.60654913 0.00000000 +# +# E+PT2 -193.69878283 0.00000000 +# E+rPT2 -193.41339367 0.00000000 +# ============ ============================= + + N_det = 5 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -192.806844538507 + Variance = 2.08421821141311 + PT norm = 0.685939392513533 + PT2 = -0.891938289608820 + rPT2 = -0.606549129772240 + E+PT2 = -193.698782828116 +/- 0.000000000000000E+000 + E+rPT2 = -193.413393668279 +/- 0.000000000000000E+000 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 2.020264 GB ] [ VIRT MEM : 8.251801 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.185455 s ] [ CPU TIME: 758.106269 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 = 156.890015876165 + Ven = -762.792587179907 + Vee = 220.316216756460 + Vecp = 0.000000000000000E+000 + T = 192.779510008775 + + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 2.021465 GB ] [ VIRT MEM : 8.251801 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.220472 s ] [ CPU TIME: 760.555728 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 2.021465 GB ] [ VIRT MEM : 8.251801 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.224032 s ] [ CPU TIME: 760.797777 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 2.021465 GB ] [ VIRT MEM : 8.251801 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.227572 s ] [ CPU TIME: 761.037931 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.021702 GB ] [ VIRT MEM : 8.251801 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.254019 s ] [ CPU TIME: 762.876722 s ] <<<<< .. + +* Energy of state 1 -192.8364974609364 +* S^2 of state 1 0.2742021383644614E-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 : 2.021870 GB ] [ VIRT MEM : 8.251801 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.305164 s ] [ CPU TIME: 766.452897 s ] <<<<< .. + +* Number of generators 5 + +.. >>>>> [ RES MEM : 2.021870 GB ] [ VIRT MEM : 8.251801 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.305529 s ] [ CPU TIME: 766.478976 s ] <<<<< .. + +* Number of selectors 5 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -192.8364974609364 + +.. >>>>> [ RES MEM : 2.025894 GB ] [ VIRT MEM : 8.254787 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.312626 s ] [ CPU TIME: 766.980951 s ] <<<<< .. + +* Number of generators 5 + +.. >>>>> [ RES MEM : 2.025894 GB ] [ VIRT MEM : 8.254787 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.312986 s ] [ CPU TIME: 767.006781 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 -193.6584748071 0.00 2.0330736194 0.3849058237 0.3914 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.028587 GB ] [ VIRT MEM : 8.257057 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.784343 s ] [ CPU TIME: 787.323338 s ] <<<<< .. + +* Number of generators 5 + +.. >>>>> [ RES MEM : 2.028587 GB ] [ VIRT MEM : 8.257057 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.795310 s ] [ CPU TIME: 788.111557 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 0.4532333635465729E-01 + +Summary at N_det = 5 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -192.83649746 +# PT2 -0.82197735 0.00000000 +# rPT2 -0.59352581 0.00000000 +# +# E+PT2 -193.65847481 0.00000000 +# E+rPT2 -193.43002327 0.00000000 +# ============ ============================= + + N_det = 5 + N_states = 1 + + * State 1 + < S^2 > = 2.742021383644614E-002 + E = -192.836497460936 + Variance = 2.03307361938473 + PT norm = 0.620407788256486 + PT2 = -0.821977346152806 + rPT2 = -0.593525806642481 + E+PT2 = -193.658474807089 +/- 0.000000000000000E+000 + E+rPT2 = -193.430023267579 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015876165 + Ven = -762.854151255758 + Vee = 220.293884596716 + Vecp = 0.000000000000000E+000 + T = 192.833753321941 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6065 -194.18790175 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.028728 GB ] [ VIRT MEM : 8.257057 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.867629 s ] [ CPU TIME: 793.265263 s ] <<<<< .. + +* Energy of state 1 -192.8601436842181 +* S^2 of state 1 0.9982695060040361E-02 +* Saved determinants 10 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 6 +* Number of unique alpha determinants 6 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.028896 GB ] [ VIRT MEM : 8.257057 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.920704 s ] [ CPU TIME: 797.014174 s ] <<<<< .. + +* Number of generators 10 + +.. >>>>> [ RES MEM : 2.028896 GB ] [ VIRT MEM : 8.257057 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.921079 s ] [ CPU TIME: 797.041010 s ] <<<<< .. + +* Number of selectors 10 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -192.8601436842181 + +.. >>>>> [ RES MEM : 2.028896 GB ] [ VIRT MEM : 8.257057 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.925444 s ] [ CPU TIME: 797.349526 s ] <<<<< .. + +* Number of generators 10 + +.. >>>>> [ RES MEM : 2.028896 GB ] [ VIRT MEM : 8.257057 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.925817 s ] [ CPU TIME: 797.376195 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 -193.6292716396 0.00 1.9826050799 0.3347635507 0.3879 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.028896 GB ] [ VIRT MEM : 8.257057 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.329837 s ] [ CPU TIME: 813.648945 s ] <<<<< .. + +* Number of generators 10 + +.. >>>>> [ RES MEM : 2.028896 GB ] [ VIRT MEM : 8.257057 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.330180 s ] [ CPU TIME: 813.673045 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 0.8251533077297402E-01 + +Summary at N_det = 10 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -192.86014368 +# PT2 -0.76912796 0.00000000 +# rPT2 -0.57622787 0.00000000 +# +# E+PT2 -193.62927164 0.00000000 +# E+rPT2 -193.43637155 0.00000000 +# ============ ============================= + + N_det = 10 + N_states = 1 + + * State 1 + < S^2 > = 9.982695060040361E-003 + E = -192.860143684218 + Variance = 1.98260507986463 + PT norm = 0.578587548000641 + PT2 = -0.769127955369846 + rPT2 = -0.576227868198591 + E+PT2 = -193.629271639588 +/- 0.000000000000000E+000 + E+rPT2 = -193.436371552417 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015876165 + Ven = -762.905480469300 + Vee = 220.275635099744 + Vecp = 0.000000000000000E+000 + T = 192.879685809173 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5935 -193.64784523 + -0.6065 -193.86297310 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.028938 GB ] [ VIRT MEM : 8.257057 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.369608 s ] [ CPU TIME: 816.389939 s ] <<<<< .. + +* Energy of state 1 -192.8724119658274 +* S^2 of state 1 0.1026746319039471E-01 +* Saved determinants 20 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 13 +* Number of unique alpha determinants 13 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.029034 GB ] [ VIRT MEM : 8.257057 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.420797 s ] [ CPU TIME: 819.977705 s ] <<<<< .. + +* Number of generators 20 + +.. >>>>> [ RES MEM : 2.029034 GB ] [ VIRT MEM : 8.257057 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.421184 s ] [ CPU TIME: 820.005677 s ] <<<<< .. + +* Number of selectors 20 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -192.8724119658274 + +.. >>>>> [ RES MEM : 2.029034 GB ] [ VIRT MEM : 8.257057 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.425455 s ] [ CPU TIME: 820.311970 s ] <<<<< .. + +* Number of generators 20 + +.. >>>>> [ RES MEM : 2.029034 GB ] [ VIRT MEM : 8.257057 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.425827 s ] [ CPU TIME: 820.339085 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 -193.6180479585 0.00 1.9555102783 0.3168564353 0.6362 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.029762 GB ] [ VIRT MEM : 8.257057 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.082274 s ] [ CPU TIME: 843.465342 s ] <<<<< .. + +* Number of generators 20 + +.. >>>>> [ RES MEM : 2.029762 GB ] [ VIRT MEM : 8.257057 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.082640 s ] [ CPU TIME: 843.491151 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 0.1016825550376158 + +Summary at N_det = 20 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -192.87241197 +# PT2 -0.74563599 0.00000000 +# rPT2 -0.56622421 0.00000000 +# +# E+PT2 -193.61804796 0.00000000 +# E+rPT2 -193.43863617 0.00000000 +# ============ ============================= + + N_det = 20 + N_states = 1 + + * State 1 + < S^2 > = 1.026746319039471E-002 + E = -192.872411965827 + Variance = 1.95551027830471 + PT norm = 0.562900022486343 + PT2 = -0.745635992651754 + rPT2 = -0.566224208391648 + E+PT2 = -193.618047958479 +/- 0.000000000000000E+000 + E+rPT2 = -193.438636174219 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015876165 + Ven = -762.923448966751 + Vee = 220.263824467447 + Vecp = 0.000000000000000E+000 + T = 192.897196657312 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5762 -193.56681763 + -0.5935 -193.62084796 + -0.6065 -193.77839878 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.030342 GB ] [ VIRT MEM : 8.257057 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.130285 s ] [ CPU TIME: 846.745823 s ] <<<<< .. + +* Energy of state 1 -192.8849293352112 +* S^2 of state 1 0.8478184500074419E-02 +* Saved determinants 40 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 21 +* Number of unique alpha determinants 21 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.030407 GB ] [ VIRT MEM : 8.257057 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.181494 s ] [ CPU TIME: 850.302804 s ] <<<<< .. + +* Number of generators 40 + +.. >>>>> [ RES MEM : 2.030407 GB ] [ VIRT MEM : 8.257057 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.181861 s ] [ CPU TIME: 850.329498 s ] <<<<< .. + +* Number of selectors 40 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -192.8849293352112 + +.. >>>>> [ RES MEM : 2.030407 GB ] [ VIRT MEM : 8.257057 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.186266 s ] [ CPU TIME: 850.645392 s ] <<<<< .. + +* Number of generators 40 + +.. >>>>> [ RES MEM : 2.030407 GB ] [ VIRT MEM : 8.257057 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.186630 s ] [ CPU TIME: 850.671741 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 -193.6092553454 0.00 1.9271034591 0.3017819032 0.5293 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.030407 GB ] [ VIRT MEM : 8.257198 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.733527 s ] [ CPU TIME: 879.143034 s ] <<<<< .. + +* Number of generators 40 + +.. >>>>> [ RES MEM : 2.030407 GB ] [ VIRT MEM : 8.257198 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.733892 s ] [ CPU TIME: 879.166383 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 0.1210221816862064 + +Summary at N_det = 40 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -192.88492934 +# PT2 -0.72432601 0.00000000 +# rPT2 -0.55641118 0.00000000 +# +# E+PT2 -193.60925535 0.00000000 +# E+rPT2 -193.44134052 0.00000000 +# ============ ============================= + + N_det = 40 + N_states = 1 + + * State 1 + < S^2 > = 8.478184500074419E-003 + E = -192.884929335211 + Variance = 1.92710345906419 + PT norm = 0.549346796801611 + PT2 = -0.724326010179159 + rPT2 = -0.556411184103128 + E+PT2 = -193.609255345390 +/- 0.000000000000000E+000 + E+rPT2 = -193.441340519314 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015876165 + Ven = -762.926071918928 + Vee = 220.243471342678 + Vecp = 0.000000000000000E+000 + T = 192.907655364875 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5662 -193.59468039 + -0.5762 -193.58073283 + -0.5935 -193.61029329 + -0.6065 -193.73064322 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.030766 GB ] [ VIRT MEM : 8.269081 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.954899 s ] [ CPU TIME: 894.618991 s ] <<<<< .. + +* Energy of state 1 -192.9029004928920 +* S^2 of state 1 0.2159150686785975E-01 +* Saved determinants 80 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 35 +* Number of unique alpha determinants 35 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.030956 GB ] [ VIRT MEM : 8.269081 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.012259 s ] [ CPU TIME: 898.604707 s ] <<<<< .. + +* Number of generators 80 + +.. >>>>> [ RES MEM : 2.030956 GB ] [ VIRT MEM : 8.269081 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.012625 s ] [ CPU TIME: 898.630935 s ] <<<<< .. + +* Number of selectors 80 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -192.9029004928920 + +.. >>>>> [ RES MEM : 2.030956 GB ] [ VIRT MEM : 8.269081 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.017483 s ] [ CPU TIME: 898.974279 s ] <<<<< .. + +* Number of generators 80 + +.. >>>>> [ RES MEM : 2.030956 GB ] [ VIRT MEM : 8.269081 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.017843 s ] [ CPU TIME: 899.000190 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 +========== ================= =========== =============== =============== ================= + 74 -193.5900007949 0.573E-02 1.8968596206 0.2759862330 1.0227 + 78 -193.5962091336 0.00 1.8840978838 0.2815181097 1.0228 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.031551 GB ] [ VIRT MEM : 8.269081 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.058443 s ] [ CPU TIME: 961.071024 s ] <<<<< .. + +* Number of generators 80 + +.. >>>>> [ RES MEM : 2.031551 GB ] [ VIRT MEM : 8.269081 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.058811 s ] [ CPU TIME: 961.096204 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 0.1488085684782746 + +Summary at N_det = 80 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -192.90290049 +# PT2 -0.69330864 0.00000000 +# rPT2 -0.54100573 0.00000000 +# +# E+PT2 -193.59620913 0.00000000 +# E+rPT2 -193.44390622 0.00000000 +# ============ ============================= + + N_det = 80 + N_states = 1 + + * State 1 + < S^2 > = 2.159150686785975E-002 + E = -192.902900492892 + Variance = 1.88409788379427 + PT norm = 0.530582801902399 + PT2 = -0.693308640689221 + rPT2 = -0.541005730200148 + E+PT2 = -193.596209133581 +/- 0.000000000000000E+000 + E+rPT2 = -193.443906223092 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015876165 + Ven = -762.931345196795 + Vee = 220.216111768678 + Vecp = 0.000000000000000E+000 + T = 192.922317059060 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5564 -193.53400811 + -0.5662 -193.55509041 + -0.5762 -193.56135532 + -0.5935 -193.58754248 + -0.6065 -193.67804871 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.032646 GB ] [ VIRT MEM : 8.269150 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.110628 s ] [ CPU TIME: 964.591315 s ] <<<<< .. + +* Energy of state 1 -192.9262163198304 +* S^2 of state 1 0.3527143187908933E-01 +* Saved determinants 160 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 60 +* Number of unique alpha determinants 60 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.032703 GB ] [ VIRT MEM : 8.269150 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.170708 s ] [ CPU TIME: 968.674617 s ] <<<<< .. + +* Number of generators 160 + +.. >>>>> [ RES MEM : 2.032703 GB ] [ VIRT MEM : 8.269150 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.171071 s ] [ CPU TIME: 968.700751 s ] <<<<< .. + +* Number of selectors 160 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -192.9262163198304 + +.. >>>>> [ RES MEM : 2.032703 GB ] [ VIRT MEM : 8.269150 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.175539 s ] [ CPU TIME: 969.016487 s ] <<<<< .. + +* Number of generators 160 + +.. >>>>> [ RES MEM : 2.032703 GB ] [ VIRT MEM : 8.269150 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.175899 s ] [ CPU TIME: 969.042389 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 -193.5715173511 0.661E-02 1.8339266858 0.2516186480 1.1480 + 154 -193.5812992179 0.00 1.8270136140 0.2584529023 1.6509 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.032776 GB ] [ VIRT MEM : 8.269150 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.845220 s ] [ CPU TIME: 1077.385550 s ] <<<<< .. + +* Number of generators 160 + +.. >>>>> [ RES MEM : 2.032776 GB ] [ VIRT MEM : 8.269150 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.845583 s ] [ CPU TIME: 1077.409150 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 0.1846626569451178 + +Summary at N_det = 160 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -192.92621632 +# PT2 -0.65508290 0.00000000 +# rPT2 -0.52054622 0.00000000 +# +# E+PT2 -193.58129922 0.00000000 +# E+rPT2 -193.44676254 0.00000000 +# ============ ============================= + + N_det = 160 + N_states = 1 + + * State 1 + < S^2 > = 3.527143187908933E-002 + E = -192.926216319830 + Variance = 1.82701361402298 + PT norm = 0.508382633755142 + PT2 = -0.655082898046005 + rPT2 = -0.520546217380692 + E+PT2 = -193.581299217876 +/- 0.000000000000000E+000 + E+rPT2 = -193.446762537211 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015876165 + Ven = -762.935324564773 + Vee = 220.182354086008 + Vecp = 0.000000000000000E+000 + T = 192.936738282770 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5410 -193.51943502 + -0.5564 -193.52520470 + -0.5662 -193.53706039 + -0.5762 -193.54429394 + -0.5935 -193.56475475 + -0.6065 -193.62995142 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.040783 GB ] [ VIRT MEM : 8.273220 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.943203 s ] [ CPU TIME: 1084.190396 s ] <<<<< .. + +* Energy of state 1 -192.9572104902212 +* S^2 of state 1 0.3630697074067724E-01 +* Saved determinants 320 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 114 +* Number of unique alpha determinants 114 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.040939 GB ] [ VIRT MEM : 8.273220 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.999283 s ] [ CPU TIME: 1087.931712 s ] <<<<< .. + +* Number of generators 320 + +.. >>>>> [ RES MEM : 2.040939 GB ] [ VIRT MEM : 8.273220 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.999646 s ] [ CPU TIME: 1087.957892 s ] <<<<< .. + +* Number of selectors 320 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -192.9572104902212 + +.. >>>>> [ RES MEM : 2.040939 GB ] [ VIRT MEM : 8.273220 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.004418 s ] [ CPU TIME: 1088.295223 s ] <<<<< .. + +* Number of generators 320 + +.. >>>>> [ RES MEM : 2.040939 GB ] [ VIRT MEM : 8.273220 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.004776 s ] [ CPU TIME: 1088.320905 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 -193.4611156132 0.117 1.7011025689 0.1752444800 1.0420 + 260 -193.5633882971 0.305E-02 1.7493635023 0.2304734700 2.0885 + 313 -193.5656539853 0.00 1.7543062078 0.2313505089 2.4830 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.040997 GB ] [ VIRT MEM : 8.273220 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.503802 s ] [ CPU TIME: 1256.478504 s ] <<<<< .. + +* Number of generators 320 + +.. >>>>> [ RES MEM : 2.040997 GB ] [ VIRT MEM : 8.273220 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.504189 s ] [ CPU TIME: 1256.503241 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 0.2315499421258380 + +Summary at N_det = 320 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -192.95721049 +# PT2 -0.60844350 0.00000000 +# rPT2 -0.49412697 0.00000000 +# +# E+PT2 -193.56565399 0.00000000 +# E+rPT2 -193.45133746 0.00000000 +# ============ ============================= + + N_det = 320 + N_states = 1 + + * State 1 + < S^2 > = 3.630697074067724E-002 + E = -192.957210490221 + Variance = 1.75430620781756 + PT norm = 0.480989094410774 + PT2 = -0.608443495100030 + rPT2 = -0.494126969276010 + E+PT2 = -193.565653985321 +/- 0.000000000000000E+000 + E+rPT2 = -193.451337459497 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015876165 + Ven = -762.932596717712 + Vee = 220.129368178453 + Vecp = 0.000000000000000E+000 + T = 192.956002172873 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5205 -193.53690358 + -0.5410 -193.52989847 + -0.5564 -193.52968842 + -0.5662 -193.53500831 + -0.5762 -193.53933484 + -0.5935 -193.55249486 + -0.6065 -193.59658804 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.049843 GB ] [ VIRT MEM : 8.406197 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.744909 s ] [ CPU TIME: 1273.357072 s ] <<<<< .. + +* Energy of state 1 -192.9963816235970 +* S^2 of state 1 0.3426944670618935E-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 : 2.049843 GB ] [ VIRT MEM : 8.406197 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.811596 s ] [ CPU TIME: 1277.616049 s ] <<<<< .. + +* Number of generators 640 + +.. >>>>> [ RES MEM : 2.049843 GB ] [ VIRT MEM : 8.406197 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.811961 s ] [ CPU TIME: 1277.642321 s ] <<<<< .. + +* Number of selectors 640 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -192.9963816235970 + +.. >>>>> [ RES MEM : 2.049843 GB ] [ VIRT MEM : 8.406197 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.817096 s ] [ CPU TIME: 1278.004934 s ] <<<<< .. + +* Number of generators 640 + +.. >>>>> [ RES MEM : 2.049843 GB ] [ VIRT MEM : 8.406197 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.817464 s ] [ CPU TIME: 1278.031545 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 -193.4313396645 0.123 1.5697910750 0.1457470834 1.4521 + 281 -193.5451889961 0.418E-02 1.6477881397 0.1997037027 2.4743 + 452 -193.5481410905 0.365E-02 1.6588111748 0.2004940882 3.5372 + 625 -193.5497110519 0.00 1.6616703610 0.2011994145 4.4905 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.050453 GB ] [ VIRT MEM : 8.406197 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.332130 s ] [ CPU TIME: 1590.555322 s ] <<<<< .. + +* Number of generators 640 + +.. >>>>> [ RES MEM : 2.050453 GB ] [ VIRT MEM : 8.406197 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.332519 s ] [ CPU TIME: 1590.582037 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 0.2899015731159138 + +Summary at N_det = 640 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -192.99638162 +# PT2 -0.55332943 0.00000000 +# rPT2 -0.46064743 0.00000000 +# +# E+PT2 -193.54971105 0.00000000 +# E+rPT2 -193.45702906 0.00000000 +# ============ ============================= + + N_det = 640 + N_states = 1 + + * State 1 + < S^2 > = 3.426944670618935E-002 + E = -192.996381623597 + Variance = 1.66167036100822 + PT norm = 0.448552577149040 + PT2 = -0.553329428259921 + rPT2 = -0.460647434219259 + E+PT2 = -193.549711051857 +/- 0.000000000000000E+000 + E+rPT2 = -193.457029057816 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015876165 + Ven = -762.931986051831 + Vee = 220.067488547967 + Vecp = 0.000000000000000E+000 + T = 192.978100004102 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4941 -193.53534019 + -0.5205 -193.53596859 + -0.5410 -193.53287801 + -0.5564 -193.53213996 + -0.5662 -193.53476687 + -0.5762 -193.53731815 + -0.5935 -193.54556797 + =========== =================== + +* Number of unique alpha determinants 336 +* Number of unique beta determinants 335 +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.050503 GB ] [ VIRT MEM : 8.406197 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.383660 s ] [ CPU TIME: 1594.113566 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 2.050503 GB ] [ VIRT MEM : 8.406197 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.384596 s ] [ CPU TIME: 1594.180819 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 2.050503 GB ] [ VIRT MEM : 8.406197 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.385737 s ] [ CPU TIME: 1594.262200 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 2.050503 GB ] [ VIRT MEM : 8.406197 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.386502 s ] [ CPU TIME: 1594.316894 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.050503 GB ] [ VIRT MEM : 8.406197 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.386852 s ] [ CPU TIME: 1594.342242 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 -192.9964306667 0.034230 0.226E-01 + 2 -193.0428943632 0.040783 0.175E-02 + 3 -193.0435030723 0.039181 0.681E-04 + 4 -193.0435694766 0.039571 0.114E-05 + 5 -193.0435712321 0.039565 0.247E-07 + 6 -193.0435712714 0.039572 0.398E-09 + 7 -193.0435712721 0.039574 0.459E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.051556 GB ] [ VIRT MEM : 8.406197 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.428812 s ] [ CPU TIME: 1597.341456 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.051556 GB ] [ VIRT MEM : 8.406197 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.429210 s ] [ CPU TIME: 1597.370230 s ] <<<<< .. + +* Energy of state 1 -193.0435712720958 +* S^2 of state 1 0.3957400770434857E-01 +* Saved determinants 1280 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.051765 GB ] [ VIRT MEM : 8.406197 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.677954 s ] [ CPU TIME: 1614.142662 s ] <<<<< .. + +* Number of generators 1280 + +.. >>>>> [ RES MEM : 2.051765 GB ] [ VIRT MEM : 8.406197 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.678318 s ] [ CPU TIME: 1614.168929 s ] <<<<< .. + +* Number of selectors 1280 +* Number of comb teeth 64 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -193.0435712720958 + +.. >>>>> [ RES MEM : 2.051765 GB ] [ VIRT MEM : 8.406197 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.687925 s ] [ CPU TIME: 1614.856325 s ] <<<<< .. + +* Number of generators 1280 + +.. >>>>> [ RES MEM : 2.051765 GB ] [ VIRT MEM : 8.406197 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.688311 s ] [ CPU TIME: 1614.884137 s ] <<<<< .. + +* Number of selectors 1280 +* Number of comb teeth 64 +* pt2_n_tasks_max 1 +* Number of tasks 1280 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1926607489585876E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -193.5341373737 0.619E-03 1.5511176748 0.1686136683 2.2050 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.051273 GB ] [ VIRT MEM : 8.403133 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.393069 s ] [ CPU TIME: 1796.405682 s ] <<<<< .. + +* Number of generators 1280 + +.. >>>>> [ RES MEM : 2.051273 GB ] [ VIRT MEM : 8.403133 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.393451 s ] [ CPU TIME: 1796.430664 s ] <<<<< .. + +* Number of selectors 1280 +* Number of comb teeth 64 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.3592432707615377 + +Summary at N_det = 1280 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -193.04357127 +# PT2 -0.49031065 0.00046956 +# rPT2 -0.41960138 0.00040184 +# +# E+PT2 -193.53388192 0.00046956 +# E+rPT2 -193.46317266 0.00040184 +# ============ ============================= + + N_det = 1280 + N_states = 1 + + * State 1 + < S^2 > = 3.957400770434857E-002 + E = -193.043571272096 + Variance = 1.55058728046509 + PT norm = 0.410506175757521 + PT2 = -0.490310645294974 + rPT2 = -0.419601383706617 + E+PT2 = -193.533881917391 +/- 4.695592398043212E-004 + E+rPT2 = -193.463172655802 +/- 4.018426045707967E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015876165 + Ven = -762.932116440161 + Vee = 219.995801911097 + Vecp = 0.000000000000000E+000 + T = 193.002727380804 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4606 -193.52597680 + -0.4941 -193.52977788 + -0.5205 -193.53168788 + -0.5410 -193.53095262 + -0.5564 -193.53084342 + -0.5662 -193.53255375 + -0.5762 -193.53432453 + =========== =================== + +* Number of unique alpha determinants 551 +* Number of unique beta determinants 551 + +.. >>>>> [ RES MEM : 2.051376 GB ] [ VIRT MEM : 8.403133 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.446370 s ] [ CPU TIME: 1799.932530 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) 0.5147397518157959E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -193.0436424814 0.039583 0.245E-01 + 2 -193.0983035552 0.043600 0.190E-02 + 3 -193.0990985478 0.041669 0.829E-04 + 4 -193.0991877465 0.041989 0.186E-05 + 5 -193.0991905783 0.041954 0.456E-07 + 6 -193.0991906548 0.041949 0.817E-09 + 7 -193.0991906563 0.041951 0.137E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.054749 GB ] [ VIRT MEM : 8.405445 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.492367 s ] [ CPU TIME: 1803.176786 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.054749 GB ] [ VIRT MEM : 8.405445 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.492750 s ] [ CPU TIME: 1803.204659 s ] <<<<< .. + +* Energy of state 1 -193.0991906563318 +* S^2 of state 1 0.4195068230039132E-01 +* Saved determinants 2560 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.054134 GB ] [ VIRT MEM : 8.404289 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.601934 s ] [ CPU TIME: 1809.048336 s ] <<<<< .. + +* Number of generators 2560 + +.. >>>>> [ RES MEM : 2.054134 GB ] [ VIRT MEM : 8.404289 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.602315 s ] [ CPU TIME: 1809.075751 s ] <<<<< .. + +* Number of selectors 2560 +* Number of comb teeth 84 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -193.0991906563318 + +.. >>>>> [ RES MEM : 2.054134 GB ] [ VIRT MEM : 8.404289 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.610075 s ] [ CPU TIME: 1809.631618 s ] <<<<< .. + +* Number of generators 2560 + +.. >>>>> [ RES MEM : 2.054134 GB ] [ VIRT MEM : 8.404289 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.610459 s ] [ CPU TIME: 1809.659281 s ] <<<<< .. + +* Number of selectors 2560 +* Number of comb teeth 84 +* pt2_n_tasks_max 1 +* Number of tasks 2560 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.3312961459159851E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -193.5200167734 0.731E-03 1.4169638230 0.1353693034 3.7873 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.064434 GB ] [ VIRT MEM : 8.414883 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33.785181 s ] [ CPU TIME: 2102.129670 s ] <<<<< .. + +* Number of generators 2560 + +.. >>>>> [ RES MEM : 2.064434 GB ] [ VIRT MEM : 8.414883 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33.785554 s ] [ CPU TIME: 2102.155514 s ] <<<<< .. + +* Number of selectors 2560 +* Number of comb teeth 84 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.4397200354002292 + +Summary at N_det = 2560 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -193.09919066 +# PT2 -0.42077767 0.00030760 +# rPT2 -0.37062019 0.00027093 +# +# E+PT2 -193.51996832 0.00030760 +# E+rPT2 -193.46981084 0.00027093 +# ============ ============================= + + N_det = 2560 + N_states = 1 + + * State 1 + < S^2 > = 4.195068230039132E-002 + E = -193.099190656332 + Variance = 1.41705085774098 + PT norm = 0.367877573347858 + PT2 = -0.420777665170847 + rPT2 = -0.370620186577295 + E+PT2 = -193.519968321503 +/- 3.075969410727922E-004 + E+rPT2 = -193.469810842909 +/- 2.709308148395088E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015876165 + Ven = -762.942722055875 + Vee = 219.919383956627 + Vecp = 0.000000000000000E+000 + T = 193.034131566751 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4196 -193.52003922 + -0.4606 -193.52244989 + -0.4941 -193.52532137 + -0.5205 -193.52730620 + -0.5410 -193.52760248 + -0.5564 -193.52795891 + -0.5662 -193.52928447 + =========== =================== + +* Number of unique alpha determinants 962 +* Number of unique beta determinants 962 + +.. >>>>> [ RES MEM : 2.064713 GB ] [ VIRT MEM : 8.414883 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33.840000 s ] [ CPU TIME: 2105.899247 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) 0.9756635874509811E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -193.0992590745 0.041881 0.246E-01 + 2 -193.1588069880 0.039592 0.168E-02 + 3 -193.1596226809 0.037876 0.712E-04 + 4 -193.1597108170 0.038110 0.110E-05 + 5 -193.1597129546 0.038074 0.285E-07 + 6 -193.1597130105 0.038071 0.650E-09 + 7 -193.1597130119 0.038071 0.149E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.071480 GB ] [ VIRT MEM : 8.420639 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33.899650 s ] [ CPU TIME: 2110.158373 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.070251 GB ] [ VIRT MEM : 8.418339 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33.900245 s ] [ CPU TIME: 2110.200887 s ] <<<<< .. + +* Energy of state 1 -193.1597130118824 +* S^2 of state 1 0.3807106226158287E-01 +* Saved determinants 5120 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.069633 GB ] [ VIRT MEM : 8.417183 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34.077200 s ] [ CPU TIME: 2118.785876 s ] <<<<< .. + +* Number of generators 5120 + +.. >>>>> [ RES MEM : 2.069633 GB ] [ VIRT MEM : 8.417183 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34.077593 s ] [ CPU TIME: 2118.814070 s ] <<<<< .. + +* Number of selectors 5120 +* Number of comb teeth 100 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -193.1597130118824 + +.. >>>>> [ RES MEM : 2.068382 GB ] [ VIRT MEM : 8.416801 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34.084649 s ] [ CPU TIME: 2119.313154 s ] <<<<< .. + +* Number of generators 5120 + +.. >>>>> [ RES MEM : 2.068382 GB ] [ VIRT MEM : 8.416801 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34.085021 s ] [ CPU TIME: 2119.339831 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) 0.6085597872734070E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -193.5134361674 0.490E-03 1.2769545676 0.1055457738 7.1582 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.132153 GB ] [ VIRT MEM : 8.471684 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41.967958 s ] [ CPU TIME: 2674.405668 s ] <<<<< .. + +* Number of generators 5120 + +.. >>>>> [ RES MEM : 2.132153 GB ] [ VIRT MEM : 8.471684 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41.968326 s ] [ CPU TIME: 2674.432484 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 0.5236880169814766 + +Summary at N_det = 5120 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -193.15971301 +# PT2 -0.35328513 0.00037639 +# rPT2 -0.31960404 0.00034051 +# +# E+PT2 -193.51299814 0.00037639 +# E+rPT2 -193.47931705 0.00034051 +# ============ ============================= + + N_det = 5120 + N_states = 1 + + * State 1 + < S^2 > = 3.807106226158287E-002 + E = -193.159713011882 + Variance = 1.27592379405896 + PT norm = 0.324628736586855 + PT2 = -0.353285131108740 + rPT2 = -0.319604037798969 + E+PT2 = -193.512998142991 +/- 3.763912053804761E-004 + E+rPT2 = -193.479317049681 +/- 3.405072516187899E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015876165 + Ven = -762.960736717554 + Vee = 219.839865274947 + Vecp = 0.000000000000000E+000 + T = 193.071142554560 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3706 -193.53887117 + -0.4196 -193.53055703 + -0.4606 -193.52858288 + -0.4941 -193.52882579 + -0.5205 -193.52941767 + -0.5410 -193.52932707 + -0.5564 -193.52938001 + =========== =================== + +* Number of unique alpha determinants 1701 +* Number of unique beta determinants 1700 + +.. >>>>> [ RES MEM : 2.131054 GB ] [ VIRT MEM : 8.469765 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.034608 s ] [ CPU TIME: 2679.128537 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) 0.1872991770505905E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -193.1597330924 0.038071 0.227E-01 + 2 -193.2200320914 0.031599 0.139E-02 + 3 -193.2208199597 0.030232 0.715E-04 + 4 -193.2209152887 0.030325 0.120E-05 + 5 -193.2209177261 0.030299 0.507E-07 + 6 -193.2209178134 0.030295 0.157E-08 + 7 -193.2209178165 0.030295 0.385E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.141171 GB ] [ VIRT MEM : 8.485153 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.162497 s ] [ CPU TIME: 2688.313793 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.137497 GB ] [ VIRT MEM : 8.478264 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.163503 s ] [ CPU TIME: 2688.386595 s ] <<<<< .. + +* Energy of state 1 -193.2209178165056 +* S^2 of state 1 0.3029489641551163E-01 +* Saved determinants 10240 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.141083 GB ] [ VIRT MEM : 8.478264 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.464814 s ] [ CPU TIME: 2702.092175 s ] <<<<< .. + +* Number of generators 10240 + +.. >>>>> [ RES MEM : 2.141083 GB ] [ VIRT MEM : 8.478264 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.465227 s ] [ CPU TIME: 2702.121716 s ] <<<<< .. + +* Number of selectors 10240 +* Number of comb teeth 100 +* pt2_n_tasks_max 2 +* PT2 Energy denominator -193.2209178165056 + +.. >>>>> [ RES MEM : 2.134651 GB ] [ VIRT MEM : 8.473675 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.475269 s ] [ CPU TIME: 2702.832781 s ] <<<<< .. + +* Number of generators 10240 + +.. >>>>> [ RES MEM : 2.134651 GB ] [ VIRT MEM : 8.473675 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.475662 s ] [ CPU TIME: 2702.861032 s ] <<<<< .. + +* Number of selectors 10240 +* Number of comb teeth 100 +* pt2_n_tasks_max 2 +* Number of tasks 10596 +* Number of fragmented tasks 356 +* Number of threads for PT2 72 +* Memory (Gb) 0.1163445293903351 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -193.5113233433 0.751E-03 1.1326020277 0.0798003386 7.1647 + 8 -193.5104779914 0.661E-03 1.1279646534 0.0796491194 8.6117 + 10 -193.5103711510 0.522E-03 1.1280537390 0.0795985751 9.6617 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.281837 GB ] [ VIRT MEM : 8.610786 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 53.415763 s ] [ CPU TIME: 3478.840713 s ] <<<<< .. + +* Number of generators 10240 + +.. >>>>> [ RES MEM : 2.281837 GB ] [ VIRT MEM : 8.610786 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 53.416172 s ] [ CPU TIME: 3478.869784 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 0.6057932460451445 + +Summary at N_det = 10240 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -193.22091782 +# PT2 -0.28989111 0.00045244 +# rPT2 -0.26848918 0.00041903 +# +# E+PT2 -193.51080892 0.00045244 +# E+rPT2 -193.48940699 0.00041903 +# ============ ============================= + + N_det = 10240 + N_states = 1 + + * State 1 + < S^2 > = 3.029489641551163E-002 + E = -193.220917816506 + Variance = 1.12968890786845 + PT norm = 0.282333928296278 + PT2 = -0.289891107510405 + rPT2 = -0.268489178112032 + E+PT2 = -193.510808924016 +/- 4.524360649797151E-004 + E+rPT2 = -193.489406994618 +/- 4.190338512894375E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015876165 + Ven = -762.992008261337 + Vee = 219.773115031031 + Vecp = 0.000000000000000E+000 + T = 193.107959537636 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3196 -193.54240608 + -0.3706 -193.54082917 + -0.4196 -193.53574187 + -0.4606 -193.53333681 + -0.4941 -193.53263144 + -0.5205 -193.53248961 + -0.5410 -193.53210228 + =========== =================== + +* Number of unique alpha determinants 3005 +* Number of unique beta determinants 3003 + +.. >>>>> [ RES MEM : 2.283222 GB ] [ VIRT MEM : 8.610786 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 53.514854 s ] [ CPU TIME: 3485.776270 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) 0.3616245836019516E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -193.2209336420 0.030278 0.196E-01 + 2 -193.2789580832 0.023578 0.104E-02 + 3 -193.2796995993 0.022729 0.807E-04 + 4 -193.2798017223 0.022824 0.142E-05 + 5 -193.2798046694 0.022812 0.675E-07 + 6 -193.2798047902 0.022808 0.256E-08 + 7 -193.2798047954 0.022808 0.769E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.303917 GB ] [ VIRT MEM : 8.633938 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 53.854007 s ] [ CPU TIME: 3509.906285 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.296612 GB ] [ VIRT MEM : 8.620068 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 53.855473 s ] [ CPU TIME: 3510.011863 s ] <<<<< .. + +* Energy of state 1 -193.2798047953634 +* S^2 of state 1 0.2280760579400434E-01 +* Saved determinants 20480 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.291866 GB ] [ VIRT MEM : 8.614697 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54.387033 s ] [ CPU TIME: 3535.658363 s ] <<<<< .. + +* Number of generators 20480 + +.. >>>>> [ RES MEM : 2.291866 GB ] [ VIRT MEM : 8.614697 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54.387482 s ] [ CPU TIME: 3535.690876 s ] <<<<< .. + +* Number of selectors 20480 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 +* PT2 Energy denominator -193.2798047953634 + +.. >>>>> [ RES MEM : 2.293770 GB ] [ VIRT MEM : 8.613251 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54.401001 s ] [ CPU TIME: 3536.661352 s ] <<<<< .. + +* Number of generators 20480 + +.. >>>>> [ RES MEM : 2.293770 GB ] [ VIRT MEM : 8.613251 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54.401431 s ] [ CPU TIME: 3536.692274 s ] <<<<< .. + +* Number of selectors 20480 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 +* Number of tasks 21388 +* Number of fragmented tasks 454 +* Number of threads for PT2 72 +* Memory (Gb) 0.2272848546504974 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -193.5125884992 0.799E-03 0.9819525603 0.0588497576 9.2347 + 8 -193.5114646943 0.456E-03 0.9792573994 0.0584581191 11.1897 + 9 -193.5111758040 0.621E-03 0.9777805462 0.0584024123 12.3161 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.511734 GB ] [ VIRT MEM : 8.813782 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 68.638217 s ] [ CPU TIME: 4549.506692 s ] <<<<< .. + +* Number of generators 20480 + +.. >>>>> [ RES MEM : 2.511734 GB ] [ VIRT MEM : 8.813782 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 68.638645 s ] [ CPU TIME: 4549.537730 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 0.6833047106285288 + +Summary at N_det = 20480 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -193.27980480 +# PT2 -0.23128187 0.00051202 +# rPT2 -0.21852196 0.00048377 +# +# E+PT2 -193.51108666 0.00051202 +# E+rPT2 -193.49832675 0.00048377 +# ============ ============================= + + N_det = 20480 + N_states = 1 + + * State 1 + < S^2 > = 2.280760579400434E-002 + E = -193.279804795363 + Variance = 0.977116871623917 + PT norm = 0.241644153472030 + PT2 = -0.231281867402409 + rPT2 = -0.218521955882552 + E+PT2 = -193.511086662766 +/- 5.120192116546482E-004 + E+rPT2 = -193.498326751246 +/- 4.837709105208080E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015876165 + Ven = -763.024457042815 + Vee = 219.711210977928 + Vecp = 0.000000000000000E+000 + T = 193.143425393358 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2685 -193.53733558 + -0.3196 -193.53959110 + -0.3706 -193.53969188 + -0.4196 -193.53696618 + -0.4606 -193.53520587 + -0.4941 -193.53446427 + -0.5205 -193.53415887 + =========== =================== + +* Number of unique alpha determinants 5350 +* Number of unique beta determinants 5349 + +.. >>>>> [ RES MEM : 2.514473 GB ] [ VIRT MEM : 8.813782 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 68.832332 s ] [ CPU TIME: 4563.259455 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) 0.7025059685111046E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -193.2798105337 0.022805 0.155E-01 + 2 -193.3305656946 0.015609 0.661E-03 + 3 -193.3312273560 0.015144 0.911E-04 + 4 -193.3313244921 0.015235 0.167E-05 + 5 -193.3313282889 0.015234 0.798E-07 + 6 -193.3313284565 0.015232 0.360E-08 + 7 -193.3313284645 0.015232 0.142E-09 + 8 -193.3313284648 0.015232 0.540E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.549923 GB ] [ VIRT MEM : 8.867573 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 69.955020 s ] [ CPU TIME: 4643.891849 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.533653 GB ] [ VIRT MEM : 8.839733 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 69.957760 s ] [ CPU TIME: 4644.088961 s ] <<<<< .. + +* Energy of state 1 -193.3313284648240 +* S^2 of state 1 0.1523211290723354E-01 +* Saved determinants 40960 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.520927 GB ] [ VIRT MEM : 8.821175 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 70.644384 s ] [ CPU TIME: 4672.501712 s ] <<<<< .. + +* Number of generators 40960 + +.. >>>>> [ RES MEM : 2.520927 GB ] [ VIRT MEM : 8.821175 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 70.644853 s ] [ CPU TIME: 4672.535954 s ] <<<<< .. + +* Number of selectors 40960 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 +* PT2 Energy denominator -193.3313284648240 + +.. >>>>> [ RES MEM : 2.525536 GB ] [ VIRT MEM : 8.826080 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 70.662519 s ] [ CPU TIME: 4673.803971 s ] <<<<< .. + +* Number of generators 40960 + +.. >>>>> [ RES MEM : 2.525536 GB ] [ VIRT MEM : 8.826080 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 70.662986 s ] [ CPU TIME: 4673.837946 s ] <<<<< .. + +* Number of selectors 40960 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 +* Number of tasks 51623 +* Number of fragmented tasks 9004 +* Number of threads for PT2 72 +* Memory (Gb) 0.4491655051708222 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -193.5157522905 0.704E-03 0.8454749094 0.0427467977 11.2441 + 6 -193.5158788404 0.771E-03 0.8458920491 0.0427705725 12.7502 + 7 -193.5152881547 0.893E-03 0.8424085553 0.0426649524 13.8239 + 8 -193.5152954097 0.770E-03 0.8425630267 0.0426584751 15.4651 + 9 -193.5155488909 0.725E-03 0.8430043604 0.0427467472 17.0337 + 11 -193.5153648989 0.643E-03 0.8413010381 0.0427365581 18.8452 + 13 -193.5154416377 0.565E-03 0.8418108844 0.0427476386 20.1392 + 14 -193.5153830015 0.526E-03 0.8410948568 0.0427472562 21.4832 + 15 -193.5153793781 0.430E-03 0.8410719251 0.0427452633 23.2943 + 18 -193.5154679689 0.417E-03 0.8415048402 0.0427684754 24.9885 + 20 -193.5150943712 0.382E-03 0.8399228882 0.0426807894 27.2325 + 22 -193.5150752832 0.366E-03 0.8398006801 0.0426779729 28.8897 + 24 -193.5149604434 0.366E-03 0.8393235847 0.0426529058 30.5324 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.879425 GB ] [ VIRT MEM : 9.122620 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 101.958616 s ] [ CPU TIME: 6903.441112 s ] <<<<< .. + +* Number of generators 40960 + +.. >>>>> [ RES MEM : 2.879425 GB ] [ VIRT MEM : 9.122620 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 101.959092 s ] [ CPU TIME: 6903.474897 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 0.7481355424485128 + +Summary at N_det = 40960 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -193.33132846 +# PT2 -0.18358281 0.00034628 +# rPT2 -0.17607411 0.00033212 +# +# E+PT2 -193.51491127 0.00034628 +# E+rPT2 -193.50740257 0.00033212 +# ============ ============================= + + N_det = 40960 + N_states = 1 + + * State 1 + < S^2 > = 1.523211290723354E-002 + E = -193.331328464824 + Variance = 0.838982138364750 + PT norm = 0.206506942490189 + PT2 = -0.183582807831610 + rPT2 = -0.176074106890368 + E+PT2 = -193.514911272656 +/- 3.462797305655019E-004 + E+rPT2 = -193.507402571714 +/- 3.321165800529815E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015876165 + Ven = -763.039879905605 + Vee = 219.648027130056 + Vecp = 0.000000000000000E+000 + T = 193.170508434560 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2185 -193.54504917 + -0.2685 -193.54131378 + -0.3196 -193.54119933 + -0.3706 -193.54082992 + -0.4196 -193.53879820 + -0.4606 -193.53729825 + -0.4941 -193.53651691 + =========== =================== + +* Number of unique alpha determinants 10190 +* Number of unique beta determinants 10190 + +.. >>>>> [ RES MEM : 2.882797 GB ] [ VIRT MEM : 9.122620 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 102.466616 s ] [ CPU TIME: 6939.762768 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) 0.1388699971139431 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -193.3313308630 0.015233 0.108E-01 + 2 -193.3701833216 0.008506 0.319E-03 + 3 -193.3707333820 0.008276 0.700E-04 + 4 -193.3707904476 0.008335 0.251E-05 + 5 -193.3707955764 0.008355 0.235E-06 + 6 -193.3707959780 0.008358 0.155E-07 + 7 -193.3707960115 0.008360 0.862E-09 + 8 -193.3707960134 0.008360 0.534E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.952339 GB ] [ VIRT MEM : 9.225170 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 106.086366 s ] [ CPU TIME: 7199.739612 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.919365 GB ] [ VIRT MEM : 9.169498 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 106.091322 s ] [ CPU TIME: 7200.096066 s ] <<<<< .. + +* Energy of state 1 -193.3707960134086 +* S^2 of state 1 0.8360245849667894E-02 +* Saved determinants 81920 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.887310 GB ] [ VIRT MEM : 9.132385 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 107.822078 s ] [ CPU TIME: 7264.160436 s ] <<<<< .. + +* Number of generators 81920 + +.. >>>>> [ RES MEM : 2.887310 GB ] [ VIRT MEM : 9.132385 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 107.822672 s ] [ CPU TIME: 7264.203174 s ] <<<<< .. + +* Number of selectors 81920 +* Number of comb teeth 100 +* pt2_n_tasks_max 9 +* PT2 Energy denominator -193.3707960134086 + +.. >>>>> [ RES MEM : 2.896450 GB ] [ VIRT MEM : 9.142174 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 107.852122 s ] [ CPU TIME: 7266.317594 s ] <<<<< .. + +* Number of generators 81920 + +.. >>>>> [ RES MEM : 2.896450 GB ] [ VIRT MEM : 9.142174 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 107.852683 s ] [ CPU TIME: 7266.358555 s ] <<<<< .. + +* Number of selectors 81920 +* Number of comb teeth 100 +* pt2_n_tasks_max 9 +* Number of tasks 110328 +* Number of fragmented tasks 12308 +* Number of threads for PT2 72 +* Memory (Gb) 0.8929268062114716 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -193.5165470742 0.523E-03 0.7125480803 0.0315279830 13.8934 + 4 -193.5171994293 0.879E-03 0.7133878647 0.0317477008 16.6854 + 5 -193.5172690681 0.669E-03 0.7137365033 0.0317425125 18.0551 + 6 -193.5183216273 0.122E-02 0.7185595402 0.0319883110 21.0467 + 7 -193.5189276489 0.120E-02 0.7220509206 0.0321126986 22.9951 + 8 -193.5187262970 0.102E-02 0.7212164417 0.0320536413 25.3034 + 9 -193.5186032105 0.904E-03 0.7209677756 0.0320196175 27.6231 + 11 -193.5186996945 0.780E-03 0.7209805767 0.0320636653 29.6195 + 12 -193.5187187737 0.711E-03 0.7213828522 0.0320606510 31.8309 + 13 -193.5184132535 0.676E-03 0.7203439988 0.0319749630 38.1370 + 18 -193.5185896968 0.522E-03 0.7213114291 0.0320047878 40.8610 + 20 -193.5184247098 0.458E-03 0.7205588750 0.0319647414 43.8245 + 22 -193.5187347907 0.410E-03 0.7221992096 0.0320277283 45.0935 + 23 -193.5186346258 0.404E-03 0.7218503536 0.0320048686 47.6012 + 24 -193.5186992841 0.393E-03 0.7222226029 0.0320179203 49.7356 + 27 -193.5186353385 0.368E-03 0.7223853965 0.0319835038 53.1919 + 28 -193.5185720784 0.360E-03 0.7221859032 0.0319635037 54.3949 + 29 -193.5185855103 0.348E-03 0.7222534647 0.0319652902 56.9706 + 31 -193.5185732568 0.373E-03 0.7223854743 0.0319580507 59.1810 + 32 -193.5185394567 0.363E-03 0.7220505801 0.0319554357 61.2693 + 34 -193.5185482813 0.337E-03 0.7222354981 0.0319525770 64.2959 + 35 -193.5185224359 0.328E-03 0.7220359555 0.0319482100 65.6634 + 37 -193.5186537248 0.314E-03 0.7226592262 0.0319735789 67.0564 + 39 -193.5186255569 0.302E-03 0.7224584964 0.0319676151 68.9346 + 40 -193.5186631460 0.296E-03 0.7227917402 0.0319708532 70.3509 + 41 -193.5186410242 0.290E-03 0.7227780310 0.0319627837 73.1791 + 43 -193.5185598168 0.257E-03 0.7219991636 0.0319599877 75.0342 + 45 -193.5185942259 0.249E-03 0.7223076796 0.0319616685 76.8053 + 47 -193.5184986969 0.250E-03 0.7216893072 0.0319484119 78.8997 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.532215 GB ] [ VIRT MEM : 9.681210 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 187.076413 s ] [ CPU TIME: 12920.053443 s ] <<<<< .. + +* Number of generators 81920 + +.. >>>>> [ RES MEM : 3.532215 GB ] [ VIRT MEM : 9.681210 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 187.076972 s ] [ CPU TIME: 12920.093687 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 0.7971532526037246 + +Summary at N_det = 81920 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -193.37079601 +# PT2 -0.14770268 0.00025032 +# rPT2 -0.14312991 0.00024257 +# +# E+PT2 -193.51849870 0.00025032 +# E+rPT2 -193.51392592 0.00024257 +# ============ ============================= + + N_det = 81920 + N_states = 1 + + * State 1 + < S^2 > = 8.360245849667894E-003 + E = -193.370796013409 + Variance = 0.721689307164252 + PT norm = 0.178741186962036 + PT2 = -0.147702683508642 + rPT2 = -0.143129910180606 + E+PT2 = -193.518498696917 +/- 2.503175775404243E-004 + E+rPT2 = -193.513925923589 +/- 2.425679177852692E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015876165 + Ven = -763.013464410135 + Vee = 219.571427761757 + Vecp = 0.000000000000000E+000 + T = 193.181224758805 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1761 -193.54226739 + -0.2185 -193.54369648 + -0.2685 -193.54197137 + -0.3196 -193.54170583 + -0.3706 -193.54133729 + -0.4196 -193.53979533 + -0.4606 -193.53855876 + =========== =================== + +* Number of unique beta determinants 20574 +* Number of unique alpha determinants 20567 + +.. >>>>> [ RES MEM : 3.525078 GB ] [ VIRT MEM : 9.667473 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 188.746879 s ] [ CPU TIME: 13039.599880 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) 0.2781885229051113 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -193.3707965144 0.008360 0.644E-02 + 2 -193.3953080283 0.004588 0.311E-03 + 3 -193.3959032542 0.004733 0.304E-04 + 4 -193.3959728437 0.005049 0.765E-05 + 5 -193.3959855125 0.005170 0.135E-05 + 6 -193.3959874552 0.005194 0.944E-07 + 7 -193.3959876419 0.005194 0.785E-08 + 8 -193.3959876602 0.005192 0.944E-09 + 9 -193.3959876622 0.005191 0.603E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.717106 GB ] [ VIRT MEM : 9.879051 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 203.466670 s ] [ CPU TIME: 14086.815547 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.643890 GB ] [ VIRT MEM : 9.768204 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 203.477308 s ] [ CPU TIME: 14087.580419 s ] <<<<< .. + +* Energy of state 1 -193.3959876621861 +* S^2 of state 1 0.5190602547546540E-02 +* Saved determinants 163840 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.571960 GB ] [ VIRT MEM : 9.694469 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 205.726493 s ] [ CPU TIME: 14151.638845 s ] <<<<< .. + +* Number of generators 163840 + +.. >>>>> [ RES MEM : 3.571960 GB ] [ VIRT MEM : 9.694469 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 205.727292 s ] [ CPU TIME: 14151.695695 s ] <<<<< .. + +* Number of selectors 163840 +* Number of comb teeth 100 +* pt2_n_tasks_max 17 +* PT2 Energy denominator -193.3959876621861 + +.. >>>>> [ RES MEM : 3.585907 GB ] [ VIRT MEM : 9.709011 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 205.785296 s ] [ CPU TIME: 14155.843396 s ] <<<<< .. + +* Number of generators 163840 + +.. >>>>> [ RES MEM : 3.585907 GB ] [ VIRT MEM : 9.709011 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 205.786039 s ] [ CPU TIME: 14155.897226 s ] <<<<< .. + +* Number of selectors 163840 +* Number of comb teeth 100 +* pt2_n_tasks_max 17 +* Number of tasks 217657 +* Number of fragmented tasks 14988 +* Number of threads for PT2 72 +* Memory (Gb) 1.780449408292770 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -193.5206696149 0.123E-02 0.6439692950 0.0254408820 25.5160 + 4 -193.5201515409 0.100E-02 0.6397782844 0.0253718126 30.1444 + 5 -193.5198100515 0.939E-03 0.6376497462 0.0253061882 34.4568 + 6 -193.5202342568 0.878E-03 0.6390008252 0.0254312964 36.5808 + 7 -193.5207113698 0.867E-03 0.6407041382 0.0255581638 39.5419 + 8 -193.5204794262 0.784E-03 0.6388555167 0.0255320839 42.8852 + 9 -193.5213757971 0.110E-02 0.6438471963 0.0256928842 49.8981 + 10 -193.5219215243 0.113E-02 0.6466467864 0.0257990610 50.9869 + 11 -193.5216187491 0.107E-02 0.6448890179 0.0257506193 53.2445 + 12 -193.5218799437 0.102E-02 0.6461942254 0.0258012744 54.7390 + 13 -193.5216160963 0.974E-03 0.6448699234 0.0257513967 56.9809 + 14 -193.5216469047 0.901E-03 0.6454495882 0.0257449892 62.0400 + 18 -193.5217074162 0.825E-03 0.6450017531 0.0257861970 67.0888 + 19 -193.5215266793 0.727E-03 0.6441766110 0.0257457634 70.9879 + 20 -193.5213626954 0.709E-03 0.6431986377 0.0257145009 74.0281 + 21 -193.5213594745 0.674E-03 0.6429246545 0.0257247869 77.4140 + 24 -193.5213955828 0.605E-03 0.6428199619 0.0257448955 85.8539 + 27 -193.5213417483 0.552E-03 0.6422590956 0.0257451940 89.4702 + 28 -193.5213474741 0.531E-03 0.6422714268 0.0257461869 91.8341 + 29 -193.5212044141 0.533E-03 0.6412462595 0.0257286779 94.1699 + 30 -193.5211813234 0.534E-03 0.6412478940 0.0257187352 96.9175 + 32 -193.5212340111 0.501E-03 0.6415748696 0.0257281340 100.6168 + 33 -193.5211611195 0.501E-03 0.6411467514 0.0257161730 106.3033 + 34 -193.5212039388 0.488E-03 0.6415663446 0.0257172591 107.5721 + 35 -193.5213180963 0.487E-03 0.6422922934 0.0257355286 108.7580 + 36 -193.5213257285 0.474E-03 0.6424758596 0.0257302881 112.5073 + 40 -193.5214585567 0.410E-03 0.6434557550 0.0257433545 117.4798 + 41 -193.5214437001 0.400E-03 0.6433621840 0.0257426419 123.2379 + 43 -193.5214964984 0.376E-03 0.6437251149 0.0257488837 127.1829 + 45 -193.5214869504 0.354E-03 0.6436160757 0.0257502688 129.2670 + 47 -193.5215977738 0.349E-03 0.6443941719 0.0257653897 130.5679 + 48 -193.5216053568 0.341E-03 0.6442921188 0.0257702803 143.2099 + 54 -193.5214569956 0.328E-03 0.6432090243 0.0257550039 144.4659 + 55 -193.5213987797 0.315E-03 0.6428473656 0.0257460849 147.6570 + 58 -193.5213246854 0.303E-03 0.6424111766 0.0257332566 149.9628 + 60 -193.5212940015 0.294E-03 0.6422499266 0.0257282391 151.0998 + 62 -193.5213832993 0.284E-03 0.6427108165 0.0257481022 154.9562 + 67 -193.5214571177 0.267E-03 0.6430859669 0.0257632237 158.5069 + 68 -193.5214435287 0.263E-03 0.6429863857 0.0257623204 161.4619 + 71 -193.5214528531 0.242E-03 0.6430832130 0.0257605675 173.0569 + 77 -193.5214871999 0.230E-03 0.6433812827 0.0257653859 174.0852 + 78 -193.5215187100 0.229E-03 0.6436278365 0.0257688473 176.2302 + 80 -193.5214792739 0.207E-03 0.6434383044 0.0257608899 177.7979 + 83 -193.5215150857 0.202E-03 0.6435886998 0.0257686043 179.9686 + 84 -193.5215563432 0.204E-03 0.6438706026 0.0257744569 181.0746 + 86 -193.5214874491 0.203E-03 0.6434129386 0.0257636151 185.6393 + 87 -193.5215170956 0.203E-03 0.6436531758 0.0257664787 188.2805 + 89 -193.5215087023 0.200E-03 0.6435874413 0.0257651503 190.3358 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.432262 GB ] [ VIRT MEM : 10.221275 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 396.729068 s ] [ CPU TIME: 27803.668317 s ] <<<<< .. + +* Number of generators 163840 + +.. >>>>> [ RES MEM : 4.432262 GB ] [ VIRT MEM : 10.221275 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 396.729850 s ] [ CPU TIME: 27803.724072 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 0.8276591739943994 + +Summary at N_det = 163840 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -193.39598766 +# PT2 -0.12552104 0.00020039 +# rPT2 -0.12236820 0.00019535 +# +# E+PT2 -193.52150870 0.00020039 +# E+rPT2 -193.51835587 0.00019535 +# ============ ============================= + + N_det = 163840 + N_states = 1 + + * State 1 + < S^2 > = 5.190602547546540E-003 + E = -193.395987662186 + Variance = 0.643587441299600 + PT norm = 0.160515265009376 + PT2 = -0.125521040093416 + rPT2 = -0.122368204902048 + E+PT2 = -193.521508702280 +/- 2.003855407233683E-004 + E+rPT2 = -193.518355867088 +/- 1.953522603732067E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015876165 + Ven = -762.984266972592 + Vee = 219.506757721054 + Vecp = 0.000000000000000E+000 + T = 193.191505713187 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1431 -193.54446568 + -0.1761 -193.54316791 + -0.2185 -193.54372502 + -0.2685 -193.54248659 + -0.3196 -193.54216054 + -0.3706 -193.54179202 + -0.4196 -193.54052890 + =========== =================== + +* Number of unique beta determinants 41196 +* Number of unique alpha determinants 41608 + +.. >>>>> [ RES MEM : 4.506229 GB ] [ VIRT MEM : 10.287704 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 401.713532 s ] [ CPU TIME: 28161.053910 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) 0.5576113797724247 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -193.3959880549 0.005191 0.325E-02 + 2 -193.4086811454 0.003929 0.411E-03 + 3 -193.4092591109 0.004455 0.789E-04 + 4 -193.4094326327 0.005226 0.421E-04 + 5 -193.4094911950 0.005716 0.191E-05 + 6 -193.4094961530 0.005788 0.261E-06 + 7 -193.4094966730 0.005791 0.300E-07 + 8 -193.4094967335 0.005787 0.311E-08 + 9 -193.4094967405 0.005787 0.358E-09 + 10 -193.4094967413 0.005787 0.276E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.851627 GB ] [ VIRT MEM : 10.694458 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 448.835880 s ] [ CPU TIME: 31491.631793 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.544083 GB ] [ VIRT MEM : 10.326771 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 448.891513 s ] [ CPU TIME: 31495.627941 s ] <<<<< .. + +* Energy of state 1 -193.4094967413020 +* S^2 of state 1 0.5787125914406871E-02 +* Saved determinants 327680 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.546566 GB ] [ VIRT MEM : 10.326771 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 453.132857 s ] [ CPU TIME: 31587.930182 s ] <<<<< .. + +* Number of generators 327679 + +.. >>>>> [ RES MEM : 4.546566 GB ] [ VIRT MEM : 10.326771 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 453.134012 s ] [ CPU TIME: 31588.013385 s ] <<<<< .. + +* Number of selectors 327679 +* Number of comb teeth 100 +* pt2_n_tasks_max 33 +* PT2 Energy denominator -193.4094967413020 + +.. >>>>> [ RES MEM : 4.585587 GB ] [ VIRT MEM : 10.366817 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 453.258258 s ] [ CPU TIME: 31596.935726 s ] <<<<< .. + +* Number of generators 327679 + +.. >>>>> [ RES MEM : 4.585587 GB ] [ VIRT MEM : 10.366817 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 453.259342 s ] [ CPU TIME: 31597.013949 s ] <<<<< .. + +* Number of selectors 327679 +* Number of comb teeth 100 +* pt2_n_tasks_max 33 +* Number of tasks 415823 +* Number of fragmented tasks 16982 +* Number of threads for PT2 72 +* Memory (Gb) 3.555494585372508 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -193.5202489125 0.127E-02 0.5882048355 0.0219587263 48.1708 + 4 -193.5217807359 0.188E-02 0.5944999413 0.0222901132 56.1018 + 5 -193.5213506348 0.145E-02 0.5920669844 0.0222086196 62.3648 + 6 -193.5226176305 0.179E-02 0.5982338432 0.0224627090 73.3027 + 7 -193.5224861243 0.150E-02 0.5968717898 0.0224580981 82.1908 + 9 -193.5229450099 0.116E-02 0.6007438310 0.0224926164 93.0886 + 13 -193.5233929977 0.900E-03 0.6029113808 0.0225787974 98.6447 + 14 -193.5237813009 0.922E-03 0.6043713088 0.0226784895 113.9108 + 15 -193.5239354505 0.895E-03 0.6051228993 0.0227143224 117.4237 + 18 -193.5239143325 0.763E-03 0.6050967111 0.0227078868 121.9237 + 20 -193.5236221645 0.661E-03 0.6034375131 0.0226514899 137.9290 + 22 -193.5237432255 0.608E-03 0.6042907967 0.0226690966 140.9871 + 25 -193.5239267233 0.559E-03 0.6060280523 0.0226772913 145.8669 + 26 -193.5238642395 0.540E-03 0.6057137482 0.0226656159 149.1758 + 27 -193.5239120099 0.522E-03 0.6058359537 0.0226798302 153.9510 + 28 -193.5240021407 0.477E-03 0.6062809860 0.0226943087 159.2698 + 29 -193.5241444683 0.482E-03 0.6069090905 0.0227280093 169.6128 + 30 -193.5239817216 0.494E-03 0.6057517897 0.0227038339 171.0187 + 32 -193.5238691490 0.463E-03 0.6051176304 0.0226793548 176.7428 + 34 -193.5237592457 0.447E-03 0.6045816081 0.0226549505 198.6968 + 39 -193.5236805273 0.414E-03 0.6034029131 0.0226657781 201.2701 + 41 -193.5235638993 0.383E-03 0.6028212377 0.0226429182 205.6909 + 42 -193.5236090782 0.377E-03 0.6031360156 0.0226501687 215.0872 + 45 -193.5235720821 0.345E-03 0.6026500143 0.0226545052 221.1208 + 48 -193.5232060097 0.337E-03 0.6007753760 0.0225856499 230.1447 + 50 -193.5233156354 0.316E-03 0.6013060332 0.0226070977 234.4339 + 52 -193.5233938608 0.309E-03 0.6018644171 0.0226166142 241.1007 + 54 -193.5232985529 0.305E-03 0.6012591667 0.0226017486 243.4129 + 55 -193.5232880298 0.279E-03 0.6013607950 0.0225928040 247.8757 + 56 -193.5232639358 0.275E-03 0.6013153251 0.0225859027 249.9314 + 60 -193.5233102332 0.269E-03 0.6018690713 0.0225853258 261.0878 + 61 -193.5233613123 0.265E-03 0.6021417169 0.0225955849 263.7389 + 63 -193.5234156588 0.260E-03 0.6023959171 0.0226055098 266.9638 + 68 -193.5233480742 0.246E-03 0.6018427096 0.0225975519 269.7017 + 70 -193.5233832318 0.236E-03 0.6020622941 0.0226020652 276.9289 + 74 -193.5234802086 0.222E-03 0.6026179857 0.0226171500 285.8192 + 75 -193.5235031230 0.220E-03 0.6027306216 0.0226217481 287.1258 + 76 -193.5235010073 0.217E-03 0.6027524476 0.0226199577 292.0145 + 80 -193.5235769839 0.222E-03 0.6030319329 0.0226390256 299.7366 + 84 -193.5235213210 0.219E-03 0.6026223839 0.0226327404 305.1468 + 85 -193.5235064528 0.217E-03 0.6024998977 0.0226314273 308.4487 + 87 -193.5235667879 0.218E-03 0.6026818180 0.0226479173 311.6017 + 89 -193.5235433321 0.220E-03 0.6023218191 0.0226521303 318.2047 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.837807 GB ] [ VIRT MEM : 10.269802 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 772.669867 s ] [ CPU TIME: 54427.472199 s ] <<<<< .. + +* Number of generators 327679 + +.. >>>>> [ RES MEM : 4.837807 GB ] [ VIRT MEM : 10.269802 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 772.671015 s ] [ CPU TIME: 54427.553807 s ] <<<<< .. + +* Number of selectors 327679 +* 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 0.8435512723676190 + +Summary at N_det = 327680 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -193.40949674 +# PT2 -0.11402217 0.00021870 +# rPT2 -0.11149692 0.00021385 +# +# E+PT2 -193.52351891 0.00021870 +# E+rPT2 -193.52099366 0.00021385 +# ============ ============================= + + N_det = 327680 + N_states = 1 + + * State 1 + < S^2 > = 5.787125914406871E-003 + E = -193.409496741302 + Variance = 0.602159014270069 + PT norm = 0.150494452062413 + PT2 = -0.114022168358506 + rPT2 = -0.111496921403032 + E+PT2 = -193.523518909661 +/- 2.186968166393192E-004 + E+rPT2 = -193.520993662705 +/- 2.138533420909839E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015876165 + Ven = -762.979085008696 + Vee = 219.472174602379 + Vecp = 0.000000000000000E+000 + T = 193.207397788849 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1224 -193.54804715 + -0.1431 -193.54566827 + -0.1761 -193.54406603 + -0.2185 -193.54414392 + -0.2685 -193.54302690 + -0.3196 -193.54264069 + -0.3706 -193.54225506 + =========== =================== + +* Number of unique beta determinants 83183 +* Number of unique alpha determinants 82400 + +.. >>>>> [ RES MEM : 4.992760 GB ] [ VIRT MEM : 10.420193 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 785.697105 s ] [ CPU TIME: 55361.879253 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) 1.115000694990158 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -193.4094967733 0.005787 0.139E-02 + 2 -193.4152103376 0.005685 0.208E-03 + 3 -193.4154769187 0.006124 0.473E-04 + 4 -193.4155900395 0.006692 0.281E-04 + 5 -193.4156404072 0.007111 0.215E-05 + 6 -193.4156464501 0.007168 0.378E-06 + 7 -193.4156472903 0.007182 0.380E-07 + 8 -193.4156473856 0.007189 0.419E-08 + 9 -193.4156473965 0.007197 0.481E-09 + 10 -193.4156473977 0.007198 0.452E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 5.601044 GB ] [ VIRT MEM : 11.148727 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 910.999159 s ] [ CPU TIME: 64186.707701 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.985809 GB ] [ VIRT MEM : 10.414829 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 911.074599 s ] [ CPU TIME: 64191.733465 s ] <<<<< .. + +* Energy of state 1 -193.4156473976944 +* S^2 of state 1 0.7198366398583163E-02 +* Saved determinants 655360 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.989670 GB ] [ VIRT MEM : 10.414829 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 919.390897 s ] [ CPU TIME: 64341.797190 s ] <<<<< .. + +* Number of generators 655349 + +.. >>>>> [ RES MEM : 4.989670 GB ] [ VIRT MEM : 10.414829 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 919.392770 s ] [ CPU TIME: 64341.932106 s ] <<<<< .. + +* Number of selectors 655349 +* Number of comb teeth 100 +* pt2_n_tasks_max 66 +* PT2 Energy denominator -193.4156473976944 + +.. >>>>> [ RES MEM : 5.067200 GB ] [ VIRT MEM : 10.492851 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 919.685797 s ] [ CPU TIME: 64362.977680 s ] <<<<< .. + +* Number of generators 655349 + +.. >>>>> [ RES MEM : 5.067200 GB ] [ VIRT MEM : 10.492851 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 919.687668 s ] [ CPU TIME: 64363.112432 s ] <<<<< .. + +* Number of selectors 655349 +* Number of comb teeth 100 +* pt2_n_tasks_max 66 +* Number of tasks 827237 +* Number of fragmented tasks 18366 +* Number of threads for PT2 72 +* Memory (Gb) 7.105621498934925 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -193.5214123200 0.246E-02 0.5622531065 0.0208423831 94.6433 + 4 -193.5221643204 0.185E-02 0.5674250399 0.0209468927 116.8080 + 5 -193.5222043989 0.144E-02 0.5672608225 0.0209731247 118.7850 + 6 -193.5225591601 0.122E-02 0.5704351912 0.0209972468 139.4248 + 7 -193.5236645780 0.154E-02 0.5766071646 0.0211998088 143.9709 + 8 -193.5237816004 0.136E-02 0.5782461496 0.0211858986 147.2740 + 9 -193.5240468494 0.123E-02 0.5791952284 0.0212541691 163.6160 + 10 -193.5241974945 0.111E-02 0.5806654146 0.0212627075 170.4814 + 11 -193.5243264173 0.101E-02 0.5808157313 0.0213076730 174.9340 + 12 -193.5244464938 0.944E-03 0.5812638423 0.0213327693 183.5190 + 14 -193.5241294968 0.847E-03 0.5787755558 0.0212998017 194.3225 + 15 -193.5241282412 0.788E-03 0.5792706003 0.0212819427 214.0710 + 19 -193.5245632020 0.762E-03 0.5820759440 0.0213477277 226.7805 + 20 -193.5246562465 0.720E-03 0.5830323641 0.0213482328 241.0624 + 24 -193.5243483045 0.660E-03 0.5812814172 0.0212976521 249.5790 + 25 -193.5242236475 0.645E-03 0.5806375205 0.0212721239 257.8931 + 27 -193.5241127803 0.601E-03 0.5801695862 0.0212504760 271.0106 + 28 -193.5242745093 0.602E-03 0.5811720863 0.0212750514 283.1251 + 29 -193.5243280618 0.577E-03 0.5817858436 0.0212726351 302.7126 + 31 -193.5241893479 0.548E-03 0.5806517477 0.0212602757 304.5871 + 32 -193.5241241370 0.534E-03 0.5802187449 0.0212500604 320.1430 + 34 -193.5243093307 0.525E-03 0.5808992787 0.0212940141 328.6582 + 35 -193.5244232376 0.523E-03 0.5812280801 0.0213235799 336.0130 + 37 -193.5246184639 0.521E-03 0.5822310601 0.0213629225 342.9850 + 38 -193.5245947872 0.507E-03 0.5821943537 0.0213555298 344.6653 + 40 -193.5246804718 0.490E-03 0.5829115776 0.0213640946 348.4550 + 41 -193.5245888085 0.486E-03 0.5824082184 0.0213487161 354.5240 + 42 -193.5245556905 0.466E-03 0.5824785209 0.0213319303 372.3490 + 45 -193.5243458490 0.440E-03 0.5811753039 0.0212991877 375.7490 + 46 -193.5243313293 0.430E-03 0.5809969146 0.0213015759 384.9647 + 47 -193.5242646417 0.426E-03 0.5806697874 0.0212871425 397.5852 + 49 -193.5242442720 0.404E-03 0.5806870363 0.0212779727 409.9550 + 50 -193.5243105834 0.402E-03 0.5812195153 0.0212853779 415.2854 + 52 -193.5242141852 0.391E-03 0.5807115139 0.0212663010 417.8540 + 53 -193.5241861835 0.384E-03 0.5804335637 0.0212662903 427.0960 + 56 -193.5241826980 0.365E-03 0.5803432711 0.0212662101 454.3560 + 63 -193.5242333459 0.337E-03 0.5809346442 0.0212641488 461.2910 + 67 -193.5241799215 0.333E-03 0.5806348370 0.0212545541 475.2350 + 70 -193.5242170027 0.315E-03 0.5808775957 0.0212630740 486.3070 + 71 -193.5241836412 0.313E-03 0.5806210341 0.0212589450 490.0558 + 74 -193.5241441217 0.301E-03 0.5804014124 0.0212502516 498.2311 + 76 -193.5241788764 0.295E-03 0.5804992349 0.0212607588 511.4560 + 80 -193.5242552183 0.293E-03 0.5810386872 0.0212707054 513.9810 + 81 -193.5243303670 0.299E-03 0.5814658777 0.0212840371 517.9641 + 83 -193.5243134141 0.292E-03 0.5813866012 0.0212805617 525.6562 + 84 -193.5243056137 0.287E-03 0.5813724214 0.0212792156 533.1840 + 85 -193.5242982665 0.284E-03 0.5813376126 0.0212771129 535.8972 + 87 -193.5242730501 0.279E-03 0.5810987808 0.0212754103 540.6035 + 89 -193.5243351816 0.276E-03 0.5815028362 0.0212847274 547.1031 + 90 -193.5243031485 0.275E-03 0.5812429315 0.0212813112 554.3549 + 93 -193.5243056294 0.260E-03 0.5814088745 0.0212764122 577.7944 + 97 -193.5243099777 0.255E-03 0.5813926176 0.0212783293 581.3000 + 104 -193.5242051089 0.249E-03 0.5808163932 0.0212589357 598.7930 + 105 -193.5241861024 0.247E-03 0.5806548415 0.0212568991 602.6420 + 107 -193.5241711443 0.243E-03 0.5805218635 0.0212555787 614.5331 + 111 -193.5241861987 0.239E-03 0.5805819610 0.0212580790 618.3510 + 113 -193.5242451500 0.240E-03 0.5809528674 0.0212676510 623.3972 + 114 -193.5242958171 0.243E-03 0.5812494989 0.0212763921 628.3577 + 117 -193.5242767998 0.237E-03 0.5811734308 0.0212716506 631.3150 + 118 -193.5242632483 0.236E-03 0.5810726929 0.0212698134 632.9780 + 120 -193.5243062918 0.235E-03 0.5813183853 0.0212775889 642.5031 + 123 -193.5242770504 0.231E-03 0.5812448465 0.0212685086 653.3590 + 125 -193.5242826801 0.228E-03 0.5812992216 0.0212686169 668.2670 + 126 -193.5242831515 0.226E-03 0.5813188298 0.0212683228 674.9468 + 131 -193.5243020274 0.215E-03 0.5814540747 0.0212701492 681.5840 + 132 -193.5243158280 0.214E-03 0.5815403575 0.0212723982 684.4900 + 134 -193.5242821865 0.213E-03 0.5813398431 0.0212668292 686.1660 + 135 -193.5242548841 0.213E-03 0.5811528482 0.0212628885 697.9970 + 137 -193.5242449825 0.210E-03 0.5810631521 0.0212622859 699.7825 + 138 -193.5242609664 0.209E-03 0.5811379525 0.0212656279 705.3213 + 139 -193.5242850823 0.208E-03 0.5813556480 0.0212660746 730.7341 + 145 -193.5243085021 0.209E-03 0.5815276524 0.0212695341 734.4860 + 146 -193.5243116434 0.207E-03 0.5815769808 0.0212694323 738.2041 + 147 -193.5243428571 0.204E-03 0.5817526710 0.0212749085 739.3057 + 148 -193.5243403350 0.203E-03 0.5817147112 0.0212752143 740.7342 + 150 -193.5243218684 0.201E-03 0.5816088654 0.0212715422 748.6526 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.385307 GB ] [ VIRT MEM : 10.355587 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1670.745227 s ] [ CPU TIME: 118102.020781 s ] <<<<< .. + +* Number of generators 655349 + +.. >>>>> [ RES MEM : 5.385307 GB ] [ VIRT MEM : 10.355587 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1670.747054 s ] [ CPU TIME: 118102.152498 s ] <<<<< .. + +* Number of selectors 655349 +* 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 0.8508794124879471 + +Summary at N_det = 655360 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -193.41564740 +# PT2 -0.10870177 0.00019993 +# rPT2 -0.10643700 0.00019576 +# +# E+PT2 -193.52434917 0.00019993 +# E+rPT2 -193.52208440 0.00019576 +# ============ ============================= + + N_det = 655360 + N_states = 1 + + * State 1 + < S^2 > = 7.198366398583163E-003 + E = -193.415647397694 + Variance = 0.581715165138422 + PT norm = 0.145869970603541 + PT2 = -0.108701769719402 + rPT2 = -0.106436998129749 + E+PT2 = -193.524349167414 +/- 1.999270035687839E-004 + E+rPT2 = -193.522084395824 +/- 1.957615792260533E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015876165 + Ven = -762.975653822752 + Vee = 219.452018183353 + Vecp = 0.000000000000000E+000 + T = 193.217972365540 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1115 -193.54502829 + -0.1224 -193.54718100 + -0.1431 -193.54580382 + -0.1761 -193.54439145 + -0.2185 -193.54433807 + -0.2685 -193.54332177 + -0.3196 -193.54292716 + =========== =================== + +* Number of unique beta determinants 160594 +* Number of unique alpha determinants 163448 + +.. >>>>> [ RES MEM : 4.781479 GB ] [ VIRT MEM : 9.856174 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1702.006080 s ] [ CPU TIME: 120317.864020 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) 2.221256587654352 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -193.4156474116 0.007198 0.691E-03 + 2 -193.4185568486 0.007509 0.587E-04 + 3 -193.4186421209 0.007777 0.130E-04 + 4 -193.4186630803 0.008018 0.295E-05 + 5 -193.4186695483 0.008272 0.516E-06 + 6 -193.4186707308 0.008400 0.115E-06 + 7 -193.4186709629 0.008462 0.224E-07 + 8 -193.4186710224 0.008480 0.580E-08 + 9 -193.4186710355 0.008487 0.783E-09 + 10 -193.4186710374 0.008488 0.935E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 5.830212 GB ] [ VIRT MEM : 11.131130 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2002.962255 s ] [ CPU TIME: 141316.276581 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.599911 GB ] [ VIRT MEM : 9.664810 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2003.099935 s ] [ CPU TIME: 141321.639837 s ] <<<<< .. + +* Energy of state 1 -193.4186710373767 +* S^2 of state 1 0.8487805231049129E-02 +* Saved determinants 1310720 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.526665 GB ] [ VIRT MEM : 9.503464 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2019.350208 s ] [ CPU TIME: 141584.769571 s ] <<<<< .. + +* Number of generators 1310549 + +.. >>>>> [ RES MEM : 4.526665 GB ] [ VIRT MEM : 9.503464 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2019.353577 s ] [ CPU TIME: 141585.011697 s ] <<<<< .. + +* Number of selectors 1310549 +* Number of comb teeth 100 +* pt2_n_tasks_max 132 +* PT2 Energy denominator -193.4186710373767 + +.. >>>>> [ RES MEM : 4.688187 GB ] [ VIRT MEM : 9.668358 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2020.123922 s ] [ CPU TIME: 141639.070394 s ] <<<<< .. + +* Number of generators 1310549 + +.. >>>>> [ RES MEM : 4.688187 GB ] [ VIRT MEM : 9.668358 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2020.127184 s ] [ CPU TIME: 141639.304749 s ] <<<<< .. + +* Number of selectors 1310549 +* Number of comb teeth 100 +* pt2_n_tasks_max 132 +* Number of tasks 1591515 +* Number of fragmented tasks 18949 +* Number of threads for PT2 72 +* Memory (Gb) 14.20587153445929 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -193.5214331771 0.147E-02 0.5551955017 0.0199927233 172.2725 + 4 -193.5238131543 0.279E-02 0.5658715419 0.0205093514 239.8274 + 6 -193.5243834218 0.175E-02 0.5673966662 0.0206645490 269.1664 + 7 -193.5250552182 0.163E-02 0.5709508515 0.0207927908 281.5536 + 8 -193.5250163466 0.142E-02 0.5716431585 0.0207475433 312.6324 + 9 -193.5253478747 0.129E-02 0.5730297226 0.0208228823 329.6278 + 10 -193.5255115865 0.116E-02 0.5733620389 0.0208759861 338.6324 + 12 -193.5253827278 0.959E-03 0.5733758981 0.0208241768 358.7309 + 13 -193.5251432941 0.878E-03 0.5718334864 0.0207853215 367.8288 + 15 -193.5252038294 0.769E-03 0.5725596998 0.0207785895 415.4264 + 19 -193.5254773661 0.678E-03 0.5738626121 0.0208246358 451.0904 + 21 -193.5255026332 0.613E-03 0.5740880648 0.0208260078 479.0694 + 23 -193.5258300298 0.601E-03 0.5760661448 0.0208836888 510.5284 + 28 -193.5259082016 0.608E-03 0.5767090636 0.0208873994 549.5507 + 30 -193.5261443059 0.596E-03 0.5782395106 0.0209209111 593.3535 + 32 -193.5261490394 0.547E-03 0.5783558072 0.0209172645 621.1084 + 33 -193.5263230986 0.558E-03 0.5791980446 0.0209521789 630.9824 + 34 -193.5263589629 0.543E-03 0.5793198651 0.0209608906 675.2144 + 41 -193.5260911504 0.451E-03 0.5781165337 0.0208982307 694.1654 + 43 -193.5260592747 0.416E-03 0.5779922015 0.0208887932 726.5737 + 45 -193.5260162521 0.400E-03 0.5776098145 0.0208866619 743.3404 + 46 -193.5260287758 0.394E-03 0.5780059800 0.0208766555 752.7434 + 48 -193.5260324179 0.414E-03 0.5781027521 0.0208734638 767.2560 + 49 -193.5259495268 0.402E-03 0.5778098938 0.0208531649 783.1680 + 50 -193.5259809712 0.395E-03 0.5780740496 0.0208555646 795.2131 + 51 -193.5259191811 0.392E-03 0.5777588403 0.0208430403 810.8254 + 58 -193.5256082276 0.375E-03 0.5764334862 0.0207734589 836.2864 + 62 -193.5254079134 0.369E-03 0.5752196473 0.0207416585 866.6764 + 64 -193.5255235462 0.368E-03 0.5758991119 0.0207622345 900.6414 + 69 -193.5255106848 0.343E-03 0.5757717976 0.0207616456 908.8515 + 75 -193.5253893869 0.316E-03 0.5749463831 0.0207430656 948.2484 + 80 -193.5254395250 0.301E-03 0.5753439436 0.0207496724 953.6084 + 82 -193.5254465394 0.300E-03 0.5754612510 0.0207486450 971.3866 + 83 -193.5253761755 0.299E-03 0.5750410001 0.0207363188 980.8454 + 84 -193.5254207505 0.299E-03 0.5753005865 0.0207437485 986.3359 + 86 -193.5253946544 0.294E-03 0.5751058352 0.0207408647 1024.5025 + 91 -193.5254243285 0.287E-03 0.5754861651 0.0207407809 1048.8390 + 96 -193.5254790387 0.265E-03 0.5758770388 0.0207474536 1065.8564 + 100 -193.5255067600 0.261E-03 0.5760010245 0.0207538259 1111.3204 + 112 -193.5253456411 0.244E-03 0.5750881573 0.0207237469 1138.6284 + 114 -193.5253567128 0.240E-03 0.5751219635 0.0207267833 1147.8364 + 118 -193.5253282266 0.234E-03 0.5750297905 0.0207194625 1184.0975 + 120 -193.5253344759 0.230E-03 0.5750603149 0.0207202719 1211.3745 + 122 -193.5253702103 0.227E-03 0.5753148751 0.0207251176 1227.1485 + 128 -193.5253459806 0.217E-03 0.5750952844 0.0207226016 1230.8749 + 132 -193.5253690250 0.212E-03 0.5751434884 0.0207291535 1269.3805 + 133 -193.5253671050 0.211E-03 0.5751527963 0.0207279232 1274.7791 + 139 -193.5253413853 0.207E-03 0.5749246228 0.0207257391 1285.4657 + 142 -193.5252543695 0.204E-03 0.5744131880 0.0207104407 1341.8644 + 156 -193.5251337845 0.192E-03 0.5736550585 0.0206900474 1346.8139 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 6.465309 GB ] [ VIRT MEM : 11.181087 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3371.832811 s ] [ CPU TIME: 238179.830279 s ] <<<<< .. + +* Number of generators 1310549 + +.. >>>>> [ RES MEM : 6.465309 GB ] [ VIRT MEM : 11.181087 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3371.836181 s ] [ CPU TIME: 238180.072630 s ] <<<<< .. + +* Number of selectors 1310549 +* 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 0.8540490971176727 + +Summary at N_det = 1310720 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -193.41867104 +# PT2 -0.10646275 0.00019249 +# rPT2 -0.10430468 0.00018859 +# +# E+PT2 -193.52513378 0.00019249 +# E+rPT2 -193.52297572 0.00018859 +# ============ ============================= + + N_det = 1310720 + N_states = 1 + + * State 1 + < S^2 > = 8.487805231049129E-003 + E = -193.418671037377 + Variance = 0.573655058464302 + PT norm = 0.143840353936716 + PT2 = -0.106462747100481 + rPT2 = -0.104304678359038 + E+PT2 = -193.525133784477 +/- 1.924873909880993E-004 + E+rPT2 = -193.522975715736 +/- 1.885855470762445E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015876165 + Ven = -762.977974553672 + Vee = 219.444354609100 + Vecp = 0.000000000000000E+000 + T = 193.224933031031 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1064 -193.56657557 + -0.1115 -193.55045262 + -0.1224 -193.54862857 + -0.1431 -193.54657247 + -0.1761 -193.54494444 + -0.2185 -193.54470400 + -0.2685 -193.54369130 + =========== =================== + +* Number of unique beta determinants 306676 +* Number of unique alpha determinants 327492 + +.. >>>>> [ RES MEM : 5.849804 GB ] [ VIRT MEM : 11.066303 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3445.071677 s ] [ CPU TIME: 243327.943981 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) 4.444149274379015 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -193.4186710417 0.008488 0.280E-03 + 2 -193.4198940673 0.008795 0.107E-04 + 3 -193.4199154844 0.008766 0.268E-05 + 4 -193.4199184332 0.008750 0.227E-06 + 5 -193.4199189875 0.008736 0.384E-07 + 6 -193.4199190833 0.008730 0.577E-08 + 7 -193.4199190997 0.008726 0.136E-08 + 8 -193.4199191024 0.008726 0.198E-09 + 9 -193.4199191029 0.008727 0.386E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 8.132465 GB ] [ VIRT MEM : 13.924004 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4082.912070 s ] [ CPU TIME: 287710.528485 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.788906 GB ] [ VIRT MEM : 10.992840 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4083.181395 s ] [ CPU TIME: 287717.488484 s ] <<<<< .. + +* Energy of state 1 -193.4199191029024 +* S^2 of state 1 0.8727105053272542E-02 +* Saved determinants 2621440 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.510094 GB ] [ VIRT MEM : 10.457672 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4116.161109 s ] [ CPU TIME: 288194.211769 s ] <<<<< .. + +* Number of generators 2620541 + +.. >>>>> [ RES MEM : 5.510094 GB ] [ VIRT MEM : 10.457672 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4116.167353 s ] [ CPU TIME: 288194.661348 s ] <<<<< .. + +* Number of selectors 2620541 +* Number of comb teeth 100 +* pt2_n_tasks_max 263 +* PT2 Energy denominator -193.4199191029024 + +.. >>>>> [ RES MEM : 5.812878 GB ] [ VIRT MEM : 10.763664 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4117.793587 s ] [ CPU TIME: 288293.009003 s ] <<<<< .. + +* Number of generators 2620541 + +.. >>>>> [ RES MEM : 5.812878 GB ] [ VIRT MEM : 10.763664 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4117.799799 s ] [ CPU TIME: 288293.455347 s ] <<<<< .. + +* Number of selectors 2620541 +* Number of comb teeth 100 +* pt2_n_tasks_max 263 +* Number of tasks 3093368 +* Number of fragmented tasks 19073 +* Number of threads for PT2 72 +* Memory (Gb) 23.65490852694958 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -193.5264601778 0.102E-02 0.5770014729 0.0205812707 295.8893 + 4 -193.5256858685 0.109E-02 0.5707027505 0.0205331465 335.7067 + 5 -193.5254168343 0.876E-03 0.5694653359 0.0204958698 413.3608 + 6 -193.5258012547 0.814E-03 0.5723975079 0.0205224024 449.2363 + 7 -193.5253448281 0.832E-03 0.5693331634 0.0204627577 465.1819 + 8 -193.5260172279 0.108E-02 0.5741982485 0.0205512047 574.3016 + 10 -193.5254480309 0.943E-03 0.5700521442 0.0204678759 598.9724 + 11 -193.5256044756 0.865E-03 0.5706555209 0.0205089846 616.7850 + 12 -193.5256647875 0.790E-03 0.5717342088 0.0204936978 637.4997 + 13 -193.5252487911 0.731E-03 0.5690676838 0.0204274730 657.9586 + 14 -193.5250694005 0.700E-03 0.5681394785 0.0203933118 704.7236 + 15 -193.5249654973 0.659E-03 0.5672772381 0.0203807425 742.9476 + 18 -193.5253888045 0.608E-03 0.5695064579 0.0204632817 808.4546 + 20 -193.5249649208 0.604E-03 0.5673323472 0.0203702186 862.0031 + 22 -193.5251329729 0.603E-03 0.5681153434 0.0204079669 866.7443 + 24 -193.5250220043 0.580E-03 0.5674675193 0.0203867977 933.4325 + 25 -193.5250414797 0.556E-03 0.5676545086 0.0203889913 959.5736 + 27 -193.5251484086 0.628E-03 0.5683744604 0.0204033435 1008.5096 + 29 -193.5253120013 0.578E-03 0.5692131860 0.0204383941 1063.7886 + 30 -193.5253701782 0.562E-03 0.5695931949 0.0204462581 1113.4667 + 32 -193.5254372609 0.511E-03 0.5705112498 0.0204429829 1161.1020 + 34 -193.5256514648 0.548E-03 0.5716477950 0.0204848705 1193.5986 + 35 -193.5256846687 0.533E-03 0.5717692561 0.0204927110 1221.2796 + 39 -193.5256542333 0.492E-03 0.5714736634 0.0204924894 1278.2726 + 41 -193.5254626307 0.487E-03 0.5700140869 0.0204702901 1313.1538 + 42 -193.5253751471 0.485E-03 0.5694455941 0.0204563748 1336.8906 + 43 -193.5252859486 0.482E-03 0.5689097295 0.0204395948 1368.0546 + 44 -193.5252172547 0.476E-03 0.5684872680 0.0204298076 1390.3666 + 45 -193.5250969414 0.480E-03 0.5676471296 0.0204139771 1412.5023 + 47 -193.5252178190 0.483E-03 0.5684579417 0.0204309312 1418.0461 + 49 -193.5251490533 0.475E-03 0.5684951493 0.0204026565 1450.4752 + 50 -193.5252117123 0.469E-03 0.5688634355 0.0204136226 1511.3003 + 54 -193.5254327679 0.466E-03 0.5700747948 0.0204548008 1514.9667 + 55 -193.5254291503 0.458E-03 0.5699715073 0.0204574160 1548.8326 + 58 -193.5253299170 0.440E-03 0.5694298988 0.0204381036 1579.6817 + 62 -193.5253331827 0.423E-03 0.5691734377 0.0204484567 1607.0599 + 63 -193.5252831258 0.419E-03 0.5688271676 0.0204415158 1610.4386 + 67 -193.5253642366 0.389E-03 0.5693166180 0.0204546310 1627.5188 + 68 -193.5253705094 0.384E-03 0.5693245615 0.0204562081 1709.0459 + 69 -193.5253601314 0.378E-03 0.5692528503 0.0204554537 1717.5177 + 71 -193.5254254048 0.365E-03 0.5697305318 0.0204650426 1735.5336 + 74 -193.5253235821 0.356E-03 0.5690313067 0.0204490962 1773.2671 + 76 -193.5253368093 0.348E-03 0.5690474059 0.0204530881 1792.0620 + 78 -193.5253626284 0.341E-03 0.5693249318 0.0204528155 1800.3010 + 79 -193.5253539010 0.337E-03 0.5693410786 0.0204497475 1847.1902 + 80 -193.5253401073 0.333E-03 0.5692741059 0.0204471727 1863.3167 + 86 -193.5253537404 0.313E-03 0.5693690720 0.0204480807 1891.0926 + 89 -193.5253998640 0.311E-03 0.5695394669 0.0204579507 1917.0986 + 91 -193.5253535383 0.307E-03 0.5693446479 0.0204478885 1926.9777 + 93 -193.5254061498 0.303E-03 0.5694191171 0.0204645717 1995.9960 + 98 -193.5253111615 0.294E-03 0.5689158403 0.0204468987 2006.7216 + 103 -193.5252750812 0.283E-03 0.5686024619 0.0204439469 2050.2961 + 104 -193.5252405969 0.282E-03 0.5684048325 0.0204373648 2070.1468 + 105 -193.5252383102 0.280E-03 0.5684130895 0.0204362049 2099.0568 + 111 -193.5252032538 0.268E-03 0.5682525711 0.0204294269 2103.3487 + 114 -193.5252302386 0.271E-03 0.5683604649 0.0204353747 2131.3677 + 115 -193.5252131316 0.269E-03 0.5682273101 0.0204332452 2146.7154 + 118 -193.5252106654 0.264E-03 0.5682211843 0.0204321306 2169.9966 + 121 -193.5251829481 0.262E-03 0.5679975924 0.0204291709 2180.7988 + 122 -193.5252096759 0.255E-03 0.5681070302 0.0204356399 2194.3976 + 123 -193.5252023521 0.253E-03 0.5680860363 0.0204335353 2208.7486 + 124 -193.5252235141 0.251E-03 0.5682378093 0.0204365147 2273.3037 + 126 -193.5252239707 0.248E-03 0.5681850347 0.0204379234 2290.2948 + 131 -193.5252449581 0.241E-03 0.5683116972 0.0204403665 2294.0457 + 132 -193.5252357289 0.240E-03 0.5682598195 0.0204384695 2319.6849 + 136 -193.5252241145 0.237E-03 0.5681612282 0.0204377073 2344.7217 + 137 -193.5252094718 0.236E-03 0.5680791585 0.0204349847 2367.7466 + 138 -193.5251649598 0.239E-03 0.5677887140 0.0204280705 2383.5775 + 139 -193.5251416644 0.238E-03 0.5676353664 0.0204241726 2401.9994 + 143 -193.5250877639 0.228E-03 0.5674119584 0.0204123561 2444.8036 + 150 -193.5250429507 0.218E-03 0.5671695845 0.0204044424 2448.6226 + 151 -193.5250527245 0.217E-03 0.5672420668 0.0204057330 2450.0176 + 152 -193.5250687272 0.216E-03 0.5673444568 0.0204084668 2454.8196 + 153 -193.5250808661 0.215E-03 0.5674037621 0.0204110466 2459.3692 + 154 -193.5250701448 0.214E-03 0.5673511372 0.0204089484 2484.8507 + 155 -193.5250804089 0.213E-03 0.5673951953 0.0204109765 2489.4437 + 156 -193.5250600746 0.212E-03 0.5672693814 0.0204076585 2522.3549 + 157 -193.5250761017 0.212E-03 0.5673876583 0.0204096508 2532.0879 + 158 -193.5250519735 0.212E-03 0.5672591935 0.0204051850 2547.2626 + 160 -193.5250355859 0.210E-03 0.5671392894 0.0204030749 2555.6227 + 161 -193.5250364830 0.208E-03 0.5671198116 0.0204037878 2565.6660 + 163 -193.5249636080 0.206E-03 0.5666901949 0.0203911969 2568.8058 + 167 -193.5249674920 0.205E-03 0.5666848652 0.0203928398 2572.1527 + 168 -193.5249542916 0.205E-03 0.5666266094 0.0203900443 2587.5126 + 169 -193.5249695575 0.204E-03 0.5667038749 0.0203933225 2631.5468 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.978840 GB ] [ VIRT MEM : 12.319691 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6760.173022 s ] [ CPU TIME: 475456.500162 s ] <<<<< .. + +* Number of generators 2620541 + +.. >>>>> [ RES MEM : 7.978840 GB ] [ VIRT MEM : 12.319691 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6760.179265 s ] [ CPU TIME: 475456.948871 s ] <<<<< .. + +* Number of selectors 2620541 +* 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 0.8559199486910853 + +Summary at N_det = 2621440 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -193.41991910 +# PT2 -0.10505250 0.00020169 +# rPT2 -0.10295269 0.00019765 +# +# E+PT2 -193.52497160 0.00020169 +# E+rPT2 -193.52287179 0.00019765 +# ============ ============================= + + N_det = 2621440 + N_states = 1 + + * State 1 + < S^2 > = 8.727105053272542E-003 + E = -193.419919102902 + Variance = 0.566638704411056 + PT norm = 0.142814009368650 + PT2 = -0.105052496698946 + rPT2 = -0.102952689975682 + E+PT2 = -193.524971599601 +/- 2.016854324715506E-004 + E+rPT2 = -193.522871792878 +/- 1.976541106049048E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015876165 + Ven = -762.978783327953 + Vee = 219.441459229422 + Vecp = 0.000000000000000E+000 + T = 193.227389119463 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1043 -193.51495816 + -0.1064 -193.54807834 + -0.1115 -193.54761771 + -0.1224 -193.54782270 + -0.1431 -193.54639003 + -0.1761 -193.54496130 + -0.2185 -193.54473209 + =========== =================== + +* Number of unique beta determinants 563105 +* Number of unique alpha determinants 585787 + +.. >>>>> [ RES MEM : 7.708630 GB ] [ VIRT MEM : 13.063923 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6940.316254 s ] [ CPU TIME: 487951.037899 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) 8.683755293488503 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -193.4199191033 0.008727 0.293E-03 + 2 -193.4212323591 0.009121 0.107E-04 + 3 -193.4212550181 0.009174 0.270E-05 + 4 -193.4212579710 0.009197 0.240E-06 + 5 -193.4212585377 0.009220 0.467E-07 + 6 -193.4212586857 0.009245 0.168E-07 + 7 -193.4212587255 0.009259 0.426E-08 + 8 -193.4212587368 0.009264 0.116E-08 + 9 -193.4212587396 0.009265 0.204E-09 + 10 -193.4212587401 0.009265 0.243E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 12.268696 GB ] [ VIRT MEM : 18.560486 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8680.886628 s ] [ CPU TIME: 608792.410899 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 7.190708 GB ] [ VIRT MEM : 12.542892 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8681.411935 s ] [ CPU TIME: 608799.284098 s ] <<<<< .. + +* Energy of state 1 -193.4212587401001 +* S^2 of state 1 0.9265373933733358E-02 +* Saved determinants 5242880 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.227459 GB ] [ VIRT MEM : 12.609135 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8749.789298 s ] [ CPU TIME: 609783.142078 s ] <<<<< .. + +* Number of generators 5240276 + +.. >>>>> [ RES MEM : 7.227459 GB ] [ VIRT MEM : 12.609135 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8749.801011 s ] [ CPU TIME: 609783.983579 s ] <<<<< .. + +* Number of selectors 5240276 +* Number of comb teeth 100 +* pt2_n_tasks_max 525 +* PT2 Energy denominator -193.4212587401001 + +.. >>>>> [ RES MEM : 8.207390 GB ] [ VIRT MEM : 13.590923 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8753.837607 s ] [ CPU TIME: 610005.342555 s ] <<<<< .. + +* Number of generators 5240276 + +.. >>>>> [ RES MEM : 8.207390 GB ] [ VIRT MEM : 13.590923 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8753.848766 s ] [ CPU TIME: 610005.353629 s ] <<<<< .. + +* Number of selectors 5240276 +* Number of comb teeth 100 +* pt2_n_tasks_max 525 +* Number of tasks 6025548 +* Number of fragmented tasks 19238 +* Number of threads for PT2 72 +* Memory (Gb) 23.93080627366901 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -193.5265728354 0.110E-02 0.5727959197 0.0203117747 590.5823 + 4 -193.5273528586 0.113E-02 0.5742197134 0.0205760603 732.4343 + 5 -193.5267266120 0.120E-02 0.5696526679 0.0204841395 853.4652 + 6 -193.5267134055 0.967E-03 0.5702075898 0.0204369969 926.8033 + 7 -193.5264596426 0.852E-03 0.5677896458 0.0204287360 1067.0674 + 8 -193.5265261814 0.762E-03 0.5679514814 0.0204474018 1154.9523 + 9 -193.5265320744 0.674E-03 0.5676139422 0.0204599019 1276.1055 + 11 -193.5266321901 0.637E-03 0.5675571704 0.0205015575 1339.2885 + 12 -193.5265628144 0.599E-03 0.5678622524 0.0204596001 1409.7561 + 13 -193.5263453749 0.593E-03 0.5668669923 0.0204060995 1465.3564 + 14 -193.5260832984 0.610E-03 0.5654526482 0.0203560400 1558.3743 + 15 -193.5261446560 0.570E-03 0.5656986626 0.0203683914 1669.2203 + 18 -193.5257509847 0.578E-03 0.5639364301 0.0202853101 1791.4722 + 19 -193.5260060316 0.605E-03 0.5654327992 0.0203268546 1828.5293 + 20 -193.5259615400 0.595E-03 0.5648529799 0.0203266735 1923.8998 + 21 -193.5256495333 0.648E-03 0.5633434034 0.0202614906 1967.7194 + 22 -193.5255646712 0.624E-03 0.5629975955 0.0202416202 1974.4315 + 23 -193.5253623984 0.596E-03 0.5621231690 0.0201947017 2033.0633 + 24 -193.5252153033 0.589E-03 0.5613383747 0.0201674061 2100.7342 + 26 -193.5247561372 0.637E-03 0.5589311871 0.0200763754 2150.0182 + 27 -193.5250609232 0.686E-03 0.5608105510 0.0201263920 2236.3394 + 28 -193.5250367893 0.643E-03 0.5609209563 0.0201136205 2340.1113 + 29 -193.5248399848 0.651E-03 0.5595964737 0.0200836134 2431.7360 + 30 -193.5248301917 0.629E-03 0.5595218875 0.0200821493 2486.7319 + 32 -193.5249258748 0.584E-03 0.5601892587 0.0200961337 2666.9150 + 34 -193.5249297713 0.549E-03 0.5602117698 0.0200955436 2751.9733 + 35 -193.5248562032 0.538E-03 0.5595291046 0.0200912312 2761.9603 + 36 -193.5247848958 0.528E-03 0.5589059595 0.0200858021 2778.0941 + 37 -193.5247358362 0.521E-03 0.5586935868 0.0200735739 2816.2383 + 38 -193.5246779652 0.510E-03 0.5582316096 0.0200667200 2848.9958 + 39 -193.5245866022 0.505E-03 0.5578097265 0.0200479935 2887.5623 + 40 -193.5245853466 0.492E-03 0.5577687874 0.0200500178 2959.5873 + 41 -193.5246777706 0.489E-03 0.5581631067 0.0200708441 3020.9383 + 42 -193.5246553290 0.474E-03 0.5581110278 0.0200625063 3069.6945 + 43 -193.5248019174 0.486E-03 0.5590637409 0.0200850544 3155.9671 + 44 -193.5247170678 0.482E-03 0.5585886055 0.0200707343 3176.2398 + 45 -193.5247953987 0.478E-03 0.5588904279 0.0200900585 3212.5891 + 47 -193.5250081009 0.475E-03 0.5602400524 0.0201231694 3281.2392 + 48 -193.5249813448 0.465E-03 0.5600549917 0.0201186775 3314.0073 + 49 -193.5250751998 0.457E-03 0.5604917540 0.0201372671 3338.4754 + 50 -193.5250104175 0.452E-03 0.5599874613 0.0201301737 3378.6383 + 51 -193.5249785243 0.445E-03 0.5598417323 0.0201237063 3422.0362 + 53 -193.5250339326 0.430E-03 0.5600855928 0.0201357896 3483.7158 + 54 -193.5249877727 0.425E-03 0.5599490975 0.0201227960 3543.8972 + 55 -193.5249423458 0.412E-03 0.5596597798 0.0201173792 3566.8863 + 58 -193.5249423220 0.392E-03 0.5597496148 0.0201144237 3618.9625 + 59 -193.5249950839 0.389E-03 0.5600169191 0.0201240512 3650.9532 + 61 -193.5250271986 0.371E-03 0.5604074950 0.0201222606 3670.4138 + 62 -193.5250385487 0.365E-03 0.5603035136 0.0201294502 3679.4793 + 63 -193.5250115217 0.360E-03 0.5600797353 0.0201269545 3766.6923 + 67 -193.5251150780 0.358E-03 0.5609205734 0.0201392825 3788.6172 + 68 -193.5251822139 0.359E-03 0.5612932385 0.0201514801 3792.4932 + 69 -193.5251899904 0.354E-03 0.5612925470 0.0201540434 3851.1355 + 70 -193.5252752552 0.359E-03 0.5618101144 0.0201689880 3875.0682 + 71 -193.5252420865 0.356E-03 0.5617400655 0.0201593770 3898.3132 + 72 -193.5252388011 0.353E-03 0.5617659260 0.0201570252 3963.3311 + 74 -193.5251923152 0.345E-03 0.5614019632 0.0201519661 4051.3661 + 77 -193.5250889121 0.337E-03 0.5608545984 0.0201313870 4074.9582 + 79 -193.5251730862 0.334E-03 0.5612499526 0.0201499636 4102.2246 + 80 -193.5251788782 0.330E-03 0.5613517754 0.0201490937 4129.7503 + 82 -193.5252280850 0.324E-03 0.5615544758 0.0201600990 4194.5185 + 84 -193.5252251146 0.319E-03 0.5615341382 0.0201592940 4271.9584 + 86 -193.5251885809 0.313E-03 0.5613045313 0.0201534793 4296.2623 + 87 -193.5251835272 0.309E-03 0.5612672311 0.0201528787 4347.3943 + 89 -193.5252929633 0.315E-03 0.5618004488 0.0201753172 4362.1424 + 91 -193.5252612123 0.310E-03 0.5616482394 0.0201684683 4380.5973 + 92 -193.5253163953 0.311E-03 0.5620021403 0.0201769338 4425.3753 + 93 -193.5252727459 0.311E-03 0.5617585842 0.0201685289 4530.8283 + 96 -193.5252634851 0.301E-03 0.5617275665 0.0201660202 4541.9686 + 101 -193.5252344631 0.288E-03 0.5614869524 0.0201639472 4556.7753 + 103 -193.5252538298 0.285E-03 0.5616099075 0.0201665012 4610.4178 + 104 -193.5252673308 0.283E-03 0.5617828509 0.0201664829 4649.2632 + 105 -193.5252975673 0.282E-03 0.5619475643 0.0201720112 4705.4242 + 108 -193.5253028354 0.276E-03 0.5619847245 0.0201731241 4707.0095 + 109 -193.5253068771 0.273E-03 0.5620129405 0.0201736513 4718.8911 + 110 -193.5253176545 0.269E-03 0.5620804893 0.0201747048 4759.6616 + 111 -193.5253123830 0.267E-03 0.5619777494 0.0201760380 4797.6552 + 114 -193.5252977948 0.261E-03 0.5618459495 0.0201747673 4854.3410 + 117 -193.5252794704 0.256E-03 0.5617412498 0.0201716651 4905.7878 + 118 -193.5253057282 0.255E-03 0.5618596241 0.0201777028 4960.2433 + 120 -193.5252665422 0.252E-03 0.5616183900 0.0201712417 4967.0240 + 122 -193.5252739490 0.248E-03 0.5617475366 0.0201692407 4978.8092 + 123 -193.5252831995 0.246E-03 0.5617929042 0.0201711525 5037.7593 + 124 -193.5252839326 0.244E-03 0.5618377229 0.0201704258 5042.7565 + 125 -193.5252997737 0.243E-03 0.5619786154 0.0201719594 5046.3642 + 126 -193.5252768826 0.242E-03 0.5617970838 0.0201695449 5138.5803 + 129 -193.5253388453 0.242E-03 0.5621936351 0.0201789472 5170.2038 + 131 -193.5253496089 0.237E-03 0.5623838669 0.0201758454 5198.3575 + 134 -193.5253952903 0.233E-03 0.5626183186 0.0201848389 5232.3181 + 135 -193.5254092098 0.232E-03 0.5626835248 0.0201877144 5250.2335 + 136 -193.5253903283 0.231E-03 0.5626160589 0.0201833021 5293.2869 + 139 -193.5254091466 0.226E-03 0.5626860245 0.0201876156 5366.2080 + 140 -193.5254066811 0.222E-03 0.5627875201 0.0201835426 5380.6734 + 144 -193.5254504204 0.219E-03 0.5631413261 0.0201886320 5385.7451 + 145 -193.5254401268 0.217E-03 0.5631000037 0.0201865824 5426.8692 + 147 -193.5253903993 0.218E-03 0.5627734027 0.0201792376 5437.8171 + 148 -193.5254034892 0.217E-03 0.5628557515 0.0201812502 5454.1733 + 149 -193.5253946868 0.216E-03 0.5627629746 0.0201809287 5500.0298 + 152 -193.5253711119 0.214E-03 0.5625930963 0.0201784409 5513.6203 + 153 -193.5253775503 0.212E-03 0.5626442104 0.0201791809 5566.4595 + 155 -193.5253857393 0.210E-03 0.5626867629 0.0201808234 5585.9114 + 156 -193.5253715127 0.209E-03 0.5626153560 0.0201779162 5644.4384 + 159 -193.5253036745 0.210E-03 0.5622340831 0.0201656299 5658.9670 + 162 -193.5253300590 0.206E-03 0.5624385447 0.0201680729 5685.4792 + 163 -193.5253068953 0.206E-03 0.5623209510 0.0201635331 5705.1875 + 165 -193.5253297442 0.206E-03 0.5625316549 0.0201653936 5714.9978 + 167 -193.5253139478 0.204E-03 0.5624934325 0.0201611494 5733.5575 + 168 -193.5253193838 0.202E-03 0.5625174397 0.0201621981 5747.1303 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 10.004959 GB ] [ VIRT MEM : 14.101707 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14521.056612 s ] [ CPU TIME: 1016849.226489 s ] <<<<< .. + +* Number of generators 5240276 + +.. >>>>> [ RES MEM : 10.004959 GB ] [ VIRT MEM : 14.101707 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14521.068377 s ] [ CPU TIME: 1016849.237786 s ] <<<<< .. + +* Number of selectors 5240276 +* 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 0.8573256578683072 + +Summary at N_det = 5242880 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -193.42125874 +# PT2 -0.10406064 0.00020243 +# rPT2 -0.10200402 0.00019843 +# +# E+PT2 -193.52531938 0.00020243 +# E+rPT2 -193.52326276 0.00019843 +# ============ ============================= + + N_det = 5242880 + N_states = 1 + + * State 1 + < S^2 > = 9.265373933733358E-003 + E = -193.421258740100 + Variance = 0.562517439653549 + PT norm = 0.141993655018492 + PT2 = -0.104060643650253 + rPT2 = -0.102004018427245 + E+PT2 = -193.525319383750 +/- 2.024347443981185E-004 + E+rPT2 = -193.523262758527 +/- 1.984338811828029E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015876165 + Ven = -762.979682022214 + Vee = 219.438198617811 + Vecp = 0.000000000000000E+000 + T = 193.230208788137 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1030 -193.56530056 + -0.1043 -193.53448540 + -0.1064 -193.54800367 + -0.1115 -193.54765647 + -0.1224 -193.54781988 + -0.1431 -193.54647623 + -0.1761 -193.54508562 + =========== =================== + +* Number of unique beta determinants 973063 +* Number of unique alpha determinants 997648 + +.. >>>>> [ RES MEM : 10.435570 GB ] [ VIRT MEM : 16.320255 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15073.307820 s ] [ CPU TIME: 1055011.535072 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) 16.85358161106706 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -193.4212587402 0.009265 0.310E-03 + 2 -193.4226865501 0.009780 0.108E-04 + 3 -193.4227088991 0.009798 0.297E-05 + 4 -193.4227117963 0.009799 0.105E-06 + 5 -193.4227121013 0.009796 0.136E-07 + 6 -193.4227121424 0.009792 0.481E-08 + 7 -193.4227121526 0.009792 0.119E-08 + 8 -193.4227121556 0.009793 0.183E-09 + 9 -193.4227121562 0.009793 0.271E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 20.087887 GB ] [ VIRT MEM : 28.307171 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19969.746597 s ] [ CPU TIME: 1393194.325052 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 10.400490 GB ] [ VIRT MEM : 16.273952 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19970.701113 s ] [ CPU TIME: 1393201.721319 s ] <<<<< .. + +* Energy of state 1 -193.4227121561760 +* S^2 of state 1 0.9793185804261115E-02 +* Saved determinants 10485760 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 9.456722 GB ] [ VIRT MEM : 14.458439 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20105.427426 s ] [ CPU TIME: 1395040.424345 s ] <<<<< .. + +* Number of generators 10479934 + +.. >>>>> [ RES MEM : 9.456722 GB ] [ VIRT MEM : 14.458439 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20105.450437 s ] [ CPU TIME: 1395042.077383 s ] <<<<< .. + +* Number of selectors 10479934 +* Number of comb teeth 100 +* pt2_n_tasks_max 638 +* PT2 Energy denominator -193.4227121561760 + +.. >>>>> [ RES MEM : 11.273411 GB ] [ VIRT MEM : 16.278595 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20114.066680 s ] [ CPU TIME: 1395466.558112 s ] <<<<< .. + +* Number of generators 10479934 + +.. >>>>> [ RES MEM : 11.273411 GB ] [ VIRT MEM : 16.278595 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20114.088722 s ] [ CPU TIME: 1395466.580041 s ] <<<<< .. + +* Number of selectors 10479934 +* Number of comb teeth 100 +* pt2_n_tasks_max 638 +* Number of tasks 11409721 +* Number of fragmented tasks 19355 +* Number of threads for PT2 72 +* Memory (Gb) 24.46749189563096 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -193.5247223176 0.694E-03 0.5543947191 0.0197019923 1111.0987 + 4 -193.5244333122 0.563E-03 0.5498324642 0.0197813507 1296.0984 + 5 -193.5246575539 0.474E-03 0.5512145631 0.0198149416 1551.4178 + 6 -193.5249261769 0.475E-03 0.5538869669 0.0198145406 1769.6424 + 7 -193.5246039067 0.521E-03 0.5520987614 0.0197537030 1929.3188 + 8 -193.5241299056 0.583E-03 0.5498812171 0.0196395099 2117.1964 + 9 -193.5241883510 0.499E-03 0.5498526376 0.0196543869 2397.4595 + 10 -193.5244984010 0.548E-03 0.5515129418 0.0197069920 2489.7829 + 12 -193.5241584551 0.471E-03 0.5502547238 0.0196094360 2711.5492 + 13 -193.5241019087 0.436E-03 0.5502366636 0.0195853162 2797.7777 + 14 -193.5239449984 0.434E-03 0.5489510687 0.0195653879 2988.6066 + 15 -193.5241531256 0.455E-03 0.5501980722 0.0196008802 3128.1647 + 17 -193.5240615693 0.398E-03 0.5493449449 0.0195968984 3160.6920 + 18 -193.5238262979 0.445E-03 0.5476208748 0.0195710078 3365.1428 + 19 -193.5239639640 0.443E-03 0.5484213184 0.0195939734 3499.6405 + 20 -193.5239359783 0.391E-03 0.5482649169 0.0195863717 3703.6015 + 21 -193.5240466306 0.388E-03 0.5491505732 0.0196041239 3714.0205 + 22 -193.5239571867 0.381E-03 0.5487961478 0.0195840875 3858.3853 + 23 -193.5241456137 0.417E-03 0.5500148831 0.0196143474 3901.6975 + 24 -193.5241249173 0.399E-03 0.5497251256 0.0196144770 4024.0766 + 25 -193.5240615760 0.388E-03 0.5494254983 0.0196032199 4096.4123 + 27 -193.5238911482 0.379E-03 0.5480495488 0.0195842484 4307.5493 + 28 -193.5238270524 0.368E-03 0.5474242153 0.0195845209 4458.7795 + 29 -193.5240483555 0.420E-03 0.5487980789 0.0196182728 4682.8502 + 30 -193.5240930839 0.408E-03 0.5488745392 0.0196315693 4805.8735 + 31 -193.5242066537 0.411E-03 0.5495095193 0.0196528002 4842.7910 + 32 -193.5243001439 0.408E-03 0.5500604700 0.0196702307 4993.5409 + 33 -193.5243298890 0.399E-03 0.5500122975 0.0196829978 5133.5945 + 34 -193.5242991344 0.388E-03 0.5501216419 0.0196672026 5293.6145 + 35 -193.5243292755 0.378E-03 0.5503215309 0.0196708427 5416.4230 + 36 -193.5243121521 0.370E-03 0.5501467146 0.0196710630 5431.2378 + 37 -193.5243543537 0.363E-03 0.5504100523 0.0196763088 5448.5650 + 38 -193.5243813846 0.354E-03 0.5505804099 0.0196798404 5477.4092 + 39 -193.5243564660 0.346E-03 0.5505285847 0.0196713198 5579.1985 + 40 -193.5243945991 0.339E-03 0.5508743392 0.0196737867 5630.5168 + 41 -193.5244619449 0.339E-03 0.5511243646 0.0196885496 5844.6466 + 42 -193.5244819297 0.331E-03 0.5511272635 0.0196966541 5933.2755 + 43 -193.5245376897 0.328E-03 0.5515237889 0.0197051055 6111.1898 + 45 -193.5245432821 0.317E-03 0.5514501941 0.0197103663 6177.5056 + 46 -193.5247022537 0.349E-03 0.5523962672 0.0197381695 6294.5085 + 47 -193.5245819112 0.358E-03 0.5518570942 0.0197106985 6329.5935 + 48 -193.5246879248 0.366E-03 0.5525857412 0.0197267862 6407.8566 + 49 -193.5246591978 0.360E-03 0.5523696677 0.0197232044 6461.8365 + 50 -193.5248110814 0.384E-03 0.5531737482 0.0197551381 6521.1301 + 51 -193.5248158022 0.376E-03 0.5530811480 0.0197590123 6624.1396 + 52 -193.5247265996 0.380E-03 0.5524655001 0.0197456672 6764.4425 + 54 -193.5247086676 0.364E-03 0.5524064887 0.0197405223 6783.1135 + 55 -193.5248102470 0.372E-03 0.5530800894 0.0197560287 6865.7234 + 56 -193.5248718055 0.370E-03 0.5533988516 0.0197671324 6866.9509 + 58 -193.5248931642 0.364E-03 0.5532447841 0.0197786424 7006.9767 + 60 -193.5249595061 0.355E-03 0.5535250570 0.0197933897 7077.3052 + 61 -193.5249256063 0.351E-03 0.5532840333 0.0197885297 7104.5507 + 63 -193.5249475012 0.342E-03 0.5531928524 0.0197990182 7259.8716 + 67 -193.5250541338 0.323E-03 0.5539199460 0.0198150954 7329.9336 + 68 -193.5249898262 0.325E-03 0.5534912922 0.0198053464 7379.1411 + 69 -193.5249503185 0.323E-03 0.5531989717 0.0198009113 7395.4685 + 71 -193.5249534267 0.309E-03 0.5531584873 0.0198017947 7518.9855 + 73 -193.5249568603 0.302E-03 0.5530370202 0.0198063694 7526.8655 + 74 -193.5249756304 0.298E-03 0.5531938482 0.0198086751 7655.8215 + 75 -193.5250259367 0.299E-03 0.5534161235 0.0198199435 7708.6765 + 76 -193.5250468505 0.295E-03 0.5535226333 0.0198234650 7734.0925 + 77 -193.5250179764 0.296E-03 0.5533177162 0.0198191066 7786.5954 + 78 -193.5250447609 0.294E-03 0.5534648708 0.0198234635 7866.6635 + 79 -193.5250430048 0.290E-03 0.5535408884 0.0198205768 7867.8990 + 80 -193.5250242213 0.287E-03 0.5534579736 0.0198164198 8008.4925 + 81 -193.5249715255 0.288E-03 0.5531355090 0.0198077401 8047.8355 + 84 -193.5250440057 0.277E-03 0.5535167427 0.0198217269 8138.4270 + 85 -193.5250177720 0.275E-03 0.5533070179 0.0198189095 8143.0855 + 86 -193.5250821544 0.280E-03 0.5537354139 0.0198286270 8275.1715 + 87 -193.5250983295 0.277E-03 0.5537448238 0.0198342200 8316.6830 + 89 -193.5251485838 0.273E-03 0.5539370050 0.0198463323 8328.3857 + 90 -193.5251042572 0.274E-03 0.5537176956 0.0198374981 8382.1744 + 91 -193.5250827876 0.271E-03 0.5536242825 0.0198326712 8478.6057 + 92 -193.5250672329 0.269E-03 0.5535021785 0.0198306243 8565.0544 + 95 -193.5250271035 0.266E-03 0.5532975831 0.0198228981 8600.0971 + 96 -193.5250153119 0.263E-03 0.5532830526 0.0198190540 8620.3811 + 97 -193.5250070252 0.261E-03 0.5532654613 0.0198164320 8687.9015 + 98 -193.5250037830 0.258E-03 0.5532232590 0.0198164079 8700.9245 + 100 -193.5250603652 0.256E-03 0.5535184499 0.0198271583 8728.5855 + 101 -193.5250675720 0.257E-03 0.5536070343 0.0198262266 8783.0536 + 103 -193.5250732322 0.254E-03 0.5535982721 0.0198280861 8913.8979 + 104 -193.5250815608 0.252E-03 0.5536988744 0.0198279355 8940.5976 + 105 -193.5250732177 0.249E-03 0.5536822666 0.0198250019 9000.0665 + 108 -193.5251178624 0.245E-03 0.5538023144 0.0198373940 9064.1372 + 109 -193.5250793269 0.245E-03 0.5536280738 0.0198289130 9089.2365 + 111 -193.5250632768 0.236E-03 0.5535538428 0.0198253899 9214.4715 + 114 -193.5250801670 0.232E-03 0.5536029987 0.0198293152 9274.7857 + 116 -193.5251318326 0.232E-03 0.5539639639 0.0198368517 9335.3652 + 117 -193.5251195489 0.230E-03 0.5538316230 0.0198366649 9401.7501 + 120 -193.5251180259 0.224E-03 0.5537437846 0.0198388827 9444.5995 + 121 -193.5251438704 0.225E-03 0.5539386706 0.0198419911 9468.2267 + 122 -193.5251345120 0.224E-03 0.5539310301 0.0198393355 9579.6214 + 123 -193.5252007236 0.231E-03 0.5542789106 0.0198517893 9657.5083 + 124 -193.5251755392 0.231E-03 0.5541086803 0.0198479173 9667.8067 + 125 -193.5251880229 0.229E-03 0.5541795409 0.0198498178 9675.7398 + 126 -193.5251901964 0.228E-03 0.5541261034 0.0198523673 9832.8366 + 129 -193.5251259615 0.226E-03 0.5537306299 0.0198415794 9917.6148 + 131 -193.5251343420 0.226E-03 0.5537813575 0.0198420637 9971.0139 + 134 -193.5251695226 0.225E-03 0.5539869697 0.0198483103 10037.6565 + 137 -193.5251875617 0.230E-03 0.5540446533 0.0198534215 10124.2716 + 138 -193.5251839157 0.228E-03 0.5540531371 0.0198517692 10191.5260 + 139 -193.5251673773 0.227E-03 0.5539437368 0.0198490608 10208.9051 + 140 -193.5251672800 0.224E-03 0.5540016694 0.0198472408 10229.7568 + 141 -193.5251899276 0.223E-03 0.5541156179 0.0198518675 10457.8855 + 150 -193.5252168902 0.217E-03 0.5542171586 0.0198581618 10515.3475 + 152 -193.5252363739 0.217E-03 0.5543277409 0.0198619086 10533.4767 + 153 -193.5252559036 0.216E-03 0.5544577421 0.0198646786 10558.9647 + 154 -193.5252313679 0.216E-03 0.5543157042 0.0198605112 10624.1479 + 155 -193.5252428394 0.215E-03 0.5544030250 0.0198619771 10668.4930 + 156 -193.5252353275 0.214E-03 0.5543417171 0.0198610748 10690.0006 + 158 -193.5252418145 0.211E-03 0.5544505443 0.0198598616 10722.5532 + 159 -193.5252188345 0.211E-03 0.5543171132 0.0198556929 10747.2356 + 160 -193.5252311383 0.210E-03 0.5544061134 0.0198575192 10776.5020 + 161 -193.5252276898 0.208E-03 0.5545317904 0.0198514687 10852.4926 + 162 -193.5252358958 0.207E-03 0.5546158937 0.0198518096 10873.7655 + 163 -193.5252231671 0.206E-03 0.5545300378 0.0198498653 10877.7935 + 165 -193.5252301272 0.204E-03 0.5546066514 0.0198498815 10936.7617 + 166 -193.5252135961 0.204E-03 0.5544917486 0.0198474337 10969.9038 + 167 -193.5252201551 0.203E-03 0.5545556697 0.0198479336 10979.2368 + 168 -193.5252400217 0.202E-03 0.5546837462 0.0198512799 10991.4023 + 169 -193.5252354705 0.201E-03 0.5546873056 0.0198497685 11014.5024 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 14.914684 GB ] [ VIRT MEM : 19.029869 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31168.108582 s ] [ CPU TIME: 2178925.574631 s ] <<<<< .. + +* Number of generators 10479934 + +.. >>>>> [ RES MEM : 14.914684 GB ] [ VIRT MEM : 19.029869 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31168.131254 s ] [ CPU TIME: 2178925.596565 s ] <<<<< .. + +* Number of selectors 10479934 +* 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 0.8593859073219068 + +Summary at N_det = 10485760 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -193.42271216 +# PT2 -0.10252331 0.00020115 +# rPT2 -0.10052786 0.00019723 +# +# E+PT2 -193.52523547 0.00020115 +# E+rPT2 -193.52324002 0.00019723 +# ============ ============================= + + N_det = 10485760 + N_states = 1 + + * State 1 + < S^2 > = 9.793185804261115E-003 + E = -193.422712156176 + Variance = 0.554687305608732 + PT norm = 0.140889206367096 + PT2 = -0.102523314343949 + rPT2 = -0.100527859605912 + E+PT2 = -193.525235470520 +/- 2.011494580015930E-004 + E+rPT2 = -193.523240015782 +/- 1.972344008110270E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015876165 + Ven = -762.980362369003 + Vee = 219.434709751426 + Vecp = 0.000000000000000E+000 + T = 193.232924585236 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1020 -193.52169121 + -0.1030 -193.53710766 + -0.1043 -193.53236635 + -0.1064 -193.54264651 + -0.1115 -193.54552578 + -0.1224 -193.54699029 + -0.1431 -193.54618738 + =========== =================== + +* Number of unique beta determinants 1621459 +* Number of unique alpha determinants 1658037 + +.. >>>>> [ RES MEM : 14.864532 GB ] [ VIRT MEM : 21.871780 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33246.015939 s ] [ CPU TIME: 2322828.191296 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) 32.71072321385145 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -193.4227121563 0.009793 0.462E-03 + 2 -193.4248696853 0.010649 0.203E-04 + 3 -193.4249040457 0.010652 0.507E-05 + 4 -193.4249092423 0.010636 0.130E-06 + 5 -193.4249097242 0.010599 0.431E-07 + 6 -193.4249098274 0.010568 0.124E-07 + 7 -193.4249098653 0.010547 0.418E-08 diff --git a/cyclopentadiene/cc-pvdz/slurm-486827.out b/cyclopentadiene/cc-pvdz/slurm-486827.out new file mode 100644 index 0000000..945d8e6 --- /dev/null +++ b/cyclopentadiene/cc-pvdz/slurm-486827.out @@ -0,0 +1,8250 @@ ++ INPUT=cyclopentadiene ++ source /users/p18005/veril/tmpdir/qp2/quantum_package.rc +++ QP_ROOT=/NOT/FOUND +++ case "$(ps -p $$ -ocomm=)" in ++++ ps -p 15395 -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 15395 -ocomm= ++++ [[ slurm_script == \z\s\h ]] +++ for SCRIPT in '*.rc' +++ source configure.rc ++++ source /tmpdir/veril/qp2/etc/autocomplete.rc ++++++ ps -p 15395 -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 15395 -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/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/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 15395 -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 ++++ true +++ 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 15395 -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=/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=/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 15395 -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 +++++ true ++++ 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=/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 /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:/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:/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:/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/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/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/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/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/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/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/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/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/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/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 15395 -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 15395 -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 ++ qp set_file cyclopentadiene ++ case $1 in ++ [[ -d cyclopentadiene ]] ++ ezfio set_file cyclopentadiene ++ case $1 in ++ shift ++ _ezfio_set_file cyclopentadiene ++ _require_first_argument cyclopentadiene ++ [[ -z cyclopentadiene ]] ++ return 0 ++ [[ ! -d cyclopentadiene ]] ++ export EZFIO_FILE=cyclopentadiene ++ EZFIO_FILE=cyclopentadiene ++ _ezfio_info 'Set file cyclopentadiene' ++ : ++ 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 ]] ++ [[ ! -d cyclopentadiene ]] ++ _require_first_argument determinants n_states 1 ++ [[ -z determinants ]] ++ return 0 ++ _require_second_argument determinants n_states 1 ++ [[ -z n_states ]] ++ [[ -z 1 ]] ++ echo 1 ++ _ezfio_py set determinants n_states ++ python2 /tmpdir/veril/qp2/external/ezfio/Python/ezfio.py set determinants n_states ++ return 0 ++ qp set determinants read_wf True ++ case $1 in ++ ezfio set determinants read_wf True ++ case $1 in ++ shift ++ _ezfio_set determinants read_wf True ++ _require_ezfio_file ++ [[ -z cyclopentadiene ]] ++ [[ ! -d cyclopentadiene ]] ++ _require_first_argument determinants read_wf True ++ [[ -z determinants ]] ++ return 0 ++ _require_second_argument determinants read_wf True ++ [[ -z read_wf ]] ++ [[ -z True ]] ++ _ezfio_py set determinants read_wf ++ echo True ++ 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 ]] ++ [[ ! -d cyclopentadiene ]] ++ _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 1e7 ++ case $1 in ++ ezfio set determinants n_det_max 1e7 ++ case $1 in ++ shift ++ _ezfio_set determinants n_det_max 1e7 ++ _require_ezfio_file ++ [[ -z cyclopentadiene ]] ++ [[ ! -d cyclopentadiene ]] ++ _require_first_argument determinants n_det_max 1e7 ++ [[ -z determinants ]] ++ return 0 ++ _require_second_argument determinants n_det_max 1e7 ++ [[ -z n_det_max ]] ++ [[ -z 1e7 ]] ++ echo 1e7 ++ _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 scf ++ case $1 in ++ which qp_run ++ [[ 0 -eq 0 ]] ++ COMMAND='qp_$@' ++ eval 'qp_$@' cyclopentadiene +++ qp_run scf cyclopentadiene + 0.02 % in 1 seconds + + unset COMMAND ++ qp set_frozen_core ++ case $1 in ++ which qp_set_frozen_core ++ [[ 0 -eq 0 ]] ++ COMMAND='qp_$@' ++ eval 'qp_$@' cyclopentadiene +++ qp_set_frozen_core cyclopentadiene ++ unset COMMAND ++ qp run fci ++ case $1 in ++ which qp_run ++ [[ 0 -eq 0 ]] ++ COMMAND='qp_$@' ++ eval 'qp_$@' cyclopentadiene +++ qp_run fci cyclopentadiene + 0.02 % in 1 seconds + 50.00 % in 1 seconds + 16.67 % in 0 seconds + 9.09 % in 0 seconds + 4.76 % in 0 seconds + 2.44 % in 0 seconds + 1.23 % in 1 seconds + 0.62 % in 0 seconds + 0.31 % in 1 seconds + 0.16 % in 0 seconds + 0.08 % in 1 seconds + 0.04 % in 1 seconds + 0.02 % in 1 seconds + 0.01 % in 1 seconds + 0.00 % in 0 seconds + 5.74 % in 10 seconds + 0.00 % in 1 seconds + 2.78 % in 11 seconds + 5.92 % in 21 seconds + 9.11 % in 31 seconds + 0.00 % in 0 seconds + 1.10 % in 10 seconds + 2.53 % in 20 seconds + 3.90 % in 30 seconds + 5.36 % in 40 seconds + 6.89 % in 50 seconds + 8.30 % in 60 seconds + 9.77 % in 70 seconds +11.20 % in 80 seconds + 16.67 % in 0 seconds + 16.67 % in 0 seconds + 16.67 % in 0 seconds + 16.67 % in 0 seconds + 16.67 % in 0 seconds + 16.67 % in 0 seconds + 16.67 % in 0 seconds + 16.67 % in 1 seconds + 0.00 % in 1 seconds + 0.41 % in 11 seconds + 1.02 % in 21 seconds + 1.73 % in 31 seconds + 2.39 % in 41 seconds + 3.02 % in 51 seconds + 3.69 % in 61 seconds + 4.34 % in 71 seconds + 4.94 % in 81 seconds + 5.62 % in 91 seconds + 6.26 % in 101 seconds + 6.89 % in 111 seconds + 7.60 % in 121 seconds + 8.20 % in 131 seconds + 8.80 % in 141 seconds + 9.42 % in 151 seconds + 9.96 % in 161 seconds +10.57 % in 171 seconds +11.19 % in 181 seconds +11.78 % in 191 seconds +12.36 % in 201 seconds +12.97 % in 211 seconds +13.59 % in 221 seconds +14.16 % in 231 seconds +14.56 % in 242 seconds + 10.00 % in 1 seconds + 10.00 % in 0 seconds + 10.00 % in 1 seconds + 10.00 % in 1 seconds + 10.00 % in 1 seconds + 10.00 % in 1 seconds + 10.00 % in 1 seconds + 10.00 % in 1 seconds + 10.00 % in 1 seconds + 10.00 % in 1 seconds + 0.00 % in 2 seconds + 0.11 % in 12 seconds + 0.35 % in 22 seconds + 0.65 % in 32 seconds + 0.98 % in 42 seconds + 1.32 % in 52 seconds + 1.70 % in 62 seconds + 1.95 % in 72 seconds + 2.26 % in 82 seconds + 2.57 % in 92 seconds + 2.89 % in 102 seconds + 3.25 % in 112 seconds + 3.56 % in 122 seconds + 3.87 % in 132 seconds + 4.14 % in 142 seconds + 4.48 % in 152 seconds + 4.83 % in 162 seconds + 5.14 % in 172 seconds + 5.44 % in 182 seconds + 5.71 % in 192 seconds + 5.97 % in 202 seconds + 6.30 % in 212 seconds + 6.62 % in 222 seconds + 6.89 % in 232 seconds + 7.10 % in 242 seconds + 7.45 % in 252 seconds + 7.70 % in 262 seconds + 7.98 % in 272 seconds + 8.22 % in 282 seconds + 8.47 % in 292 seconds + 8.80 % in 302 seconds + 9.05 % in 312 seconds + 9.34 % in 322 seconds + 9.62 % in 332 seconds + 9.92 % in 342 seconds +10.14 % in 352 seconds +10.47 % in 362 seconds +10.70 % in 372 seconds +10.95 % in 382 seconds +11.19 % in 392 seconds +11.49 % in 402 seconds +11.77 % in 412 seconds +11.96 % in 422 seconds +12.11 % in 433 seconds + 5.56 % in 1 seconds +50.00 % in 11 seconds + 5.56 % in 2 seconds +50.00 % in 12 seconds + 5.56 % in 1 seconds +50.00 % in 11 seconds + 5.56 % in 1 seconds +50.00 % in 11 seconds + 5.56 % in 1 seconds +44.44 % in 11 seconds + 5.56 % in 1 seconds +50.00 % in 11 seconds + 5.56 % in 1 seconds +44.44 % in 11 seconds + 5.56 % in 1 seconds +50.00 % in 11 seconds + 5.56 % in 1 seconds +44.44 % in 11 seconds + 5.56 % in 1 seconds +50.00 % in 11 seconds + 0.00 % in 5 seconds + 0.02 % in 15 seconds + 0.20 % in 25 seconds + 0.35 % in 35 seconds + 0.39 % in 45 seconds + 0.60 % in 55 seconds + 0.79 % in 65 seconds + 0.94 % in 75 seconds + 1.12 % in 85 seconds + 1.27 % in 95 seconds + 1.49 % in 105 seconds + 1.65 % in 115 seconds + 1.80 % in 125 seconds + 1.97 % in 135 seconds + 2.12 % in 145 seconds + 2.29 % in 155 seconds + 2.47 % in 165 seconds + 2.71 % in 175 seconds + 2.84 % in 185 seconds + 3.02 % in 195 seconds + 3.20 % in 205 seconds + 3.36 % in 215 seconds + 3.56 % in 225 seconds + 3.72 % in 235 seconds + 3.87 % in 245 seconds + 4.04 % in 255 seconds + 4.19 % in 265 seconds + 4.38 % in 275 seconds + 4.56 % in 285 seconds + 4.72 % in 295 seconds + 4.90 % in 305 seconds + 5.02 % in 315 seconds + 5.20 % in 325 seconds + 5.35 % in 335 seconds + 5.51 % in 345 seconds + 5.65 % in 356 seconds + 5.82 % in 366 seconds + 6.00 % in 376 seconds + 6.19 % in 386 seconds + 6.33 % in 396 seconds + 6.49 % in 406 seconds + 6.61 % in 416 seconds + 6.79 % in 426 seconds + 6.92 % in 436 seconds + 7.05 % in 446 seconds + 7.22 % in 457 seconds + 7.38 % in 467 seconds + 7.55 % in 477 seconds + 7.65 % in 488 seconds + 7.82 % in 498 seconds + 7.96 % in 508 seconds + 8.13 % in 518 seconds + 8.24 % in 528 seconds + 8.40 % in 538 seconds + 8.57 % in 548 seconds + 8.70 % in 558 seconds + 8.88 % in 568 seconds + 9.02 % in 578 seconds + 9.20 % in 588 seconds + 9.32 % in 598 seconds + 9.45 % in 608 seconds + 9.58 % in 618 seconds + 9.73 % in 628 seconds + 9.89 % in 638 seconds +10.03 % in 648 seconds +10.14 % in 658 seconds +10.30 % in 668 seconds +10.40 % in 678 seconds +10.54 % in 688 seconds +10.71 % in 698 seconds +10.88 % in 708 seconds +10.99 % in 718 seconds +11.15 % in 728 seconds +11.29 % in 738 seconds +11.41 % in 748 seconds +11.50 % in 758 seconds +11.66 % in 768 seconds +11.82 % in 778 seconds +11.98 % in 788 seconds +12.15 % in 798 seconds +12.29 % in 808 seconds +12.43 % in 818 seconds +12.55 % in 828 seconds +12.64 % in 838 seconds +12.85 % in 848 seconds +12.94 % in 858 seconds +13.00 % in 869 seconds +13.05 % in 879 seconds +13.07 % in 889 seconds + 2.94 % in 2 seconds +14.71 % in 12 seconds +44.12 % in 22 seconds +82.35 % in 32 seconds + 2.94 % in 1 seconds +14.71 % in 11 seconds +44.12 % in 21 seconds +82.35 % in 31 seconds + 2.94 % in 2 seconds +14.71 % in 12 seconds +44.12 % in 22 seconds +85.29 % in 32 seconds + 2.94 % in 2 seconds +14.71 % in 12 seconds +44.12 % in 22 seconds +85.29 % in 32 seconds + 2.94 % in 2 seconds +17.65 % in 13 seconds +50.00 % in 23 seconds +88.24 % in 33 seconds + 2.94 % in 2 seconds +14.71 % in 12 seconds +47.06 % in 22 seconds +85.29 % in 32 seconds + 2.94 % in 1 seconds +14.71 % in 11 seconds +44.12 % in 21 seconds +82.35 % in 31 seconds + 2.94 % in 2 seconds +14.71 % in 12 seconds +44.12 % in 22 seconds +85.29 % in 32 seconds + 2.94 % in 2 seconds +14.71 % in 12 seconds +44.12 % in 22 seconds +82.35 % in 32 seconds + 2.94 % in 2 seconds +14.71 % in 12 seconds +44.12 % in 22 seconds +85.29 % in 32 seconds + 2.94 % in 2 seconds +14.71 % in 12 seconds +44.12 % in 22 seconds +85.29 % in 32 seconds + 0.00 % in 9 seconds + 0.01 % in 19 seconds + 0.03 % in 30 seconds + 0.10 % in 40 seconds + 0.21 % in 50 seconds + 0.24 % in 60 seconds + 0.36 % in 70 seconds + 0.40 % in 82 seconds + 0.43 % in 92 seconds + 0.60 % in 102 seconds + 0.70 % in 112 seconds + 0.74 % in 122 seconds + 0.89 % in 132 seconds + 1.00 % in 142 seconds + 1.06 % in 152 seconds + 1.15 % in 162 seconds + 1.28 % in 172 seconds + 1.36 % in 183 seconds + 1.42 % in 193 seconds + 1.55 % in 204 seconds + 1.64 % in 214 seconds + 1.75 % in 224 seconds + 1.83 % in 235 seconds + 1.93 % in 245 seconds + 2.03 % in 256 seconds + 2.10 % in 266 seconds + 2.21 % in 276 seconds + 2.26 % in 287 seconds + 2.35 % in 297 seconds + 2.49 % in 308 seconds + 2.59 % in 318 seconds + 2.68 % in 329 seconds + 2.79 % in 340 seconds + 2.89 % in 350 seconds + 2.97 % in 360 seconds + 3.08 % in 370 seconds + 3.17 % in 380 seconds + 3.25 % in 390 seconds + 3.35 % in 400 seconds + 3.48 % in 410 seconds + 3.53 % in 420 seconds + 3.60 % in 430 seconds + 3.70 % in 440 seconds + 3.79 % in 450 seconds + 3.84 % in 460 seconds + 3.95 % in 470 seconds + 4.05 % in 480 seconds + 4.12 % in 492 seconds + 4.21 % in 502 seconds + 4.33 % in 512 seconds + 4.40 % in 522 seconds + 4.51 % in 532 seconds + 4.61 % in 542 seconds + 4.67 % in 552 seconds + 4.78 % in 562 seconds + 4.88 % in 572 seconds + 4.94 % in 582 seconds + 5.05 % in 592 seconds + 5.14 % in 602 seconds + 5.19 % in 614 seconds + 5.30 % in 624 seconds + 5.37 % in 634 seconds + 5.43 % in 644 seconds + 5.52 % in 654 seconds + 5.62 % in 664 seconds + 5.70 % in 674 seconds + 5.78 % in 684 seconds + 5.88 % in 694 seconds + 5.99 % in 704 seconds + 6.09 % in 714 seconds + 6.17 % in 724 seconds + 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9.54 % in 1156 seconds + 9.62 % in 1166 seconds + 9.70 % in 1176 seconds + 9.77 % in 1186 seconds + 9.85 % in 1196 seconds + 9.89 % in 1208 seconds + 9.97 % in 1218 seconds +10.03 % in 1228 seconds +10.14 % in 1238 seconds +10.22 % in 1249 seconds +10.33 % in 1260 seconds +10.42 % in 1270 seconds +10.48 % in 1280 seconds +10.56 % in 1290 seconds +10.65 % in 1300 seconds +10.72 % in 1311 seconds +10.79 % in 1321 seconds +10.83 % in 1331 seconds +10.93 % in 1342 seconds +10.99 % in 1354 seconds +11.06 % in 1364 seconds +11.17 % in 1374 seconds +11.26 % in 1384 seconds +11.32 % in 1395 seconds +11.39 % in 1405 seconds +11.49 % in 1415 seconds +11.58 % in 1425 seconds +11.70 % in 1435 seconds +11.76 % in 1446 seconds +11.84 % in 1456 seconds +11.90 % in 1466 seconds +11.98 % in 1476 seconds +12.02 % in 1486 seconds +12.08 % in 1497 seconds +12.18 % in 1507 seconds +12.26 % in 1517 seconds +12.32 % in 1528 seconds +12.38 % in 1538 seconds +12.46 % in 1548 seconds +12.54 % in 1558 seconds +12.59 % in 1571 seconds +12.69 % in 1582 seconds +12.74 % in 1592 seconds +12.79 % in 1604 seconds +12.86 % in 1623 seconds +12.90 % in 1635 seconds +12.91 % in 1645 seconds +12.93 % in 1656 seconds + 1.49 % in 3 seconds + 4.48 % in 13 seconds +11.94 % in 25 seconds +22.39 % in 35 seconds +38.81 % in 45 seconds +55.22 % in 55 seconds +74.63 % in 65 seconds +94.03 % in 75 seconds + 1.49 % in 3 seconds + 4.48 % in 13 seconds +11.94 % in 24 seconds +22.39 % in 34 seconds +37.31 % in 44 seconds +55.22 % in 54 seconds +74.63 % in 64 seconds +92.54 % in 74 seconds + 1.49 % in 3 seconds + 4.48 % in 13 seconds +11.94 % in 25 seconds +22.39 % in 35 seconds +38.81 % in 45 seconds +55.22 % in 55 seconds +76.12 % in 65 seconds +95.52 % in 75 seconds + 1.49 % in 2 seconds + 4.48 % in 12 seconds +10.45 % in 22 seconds +19.40 % in 32 seconds +34.33 % in 42 seconds +50.75 % in 52 seconds +71.64 % in 62 seconds +91.04 % in 72 seconds + 1.49 % in 3 seconds + 4.48 % in 13 seconds +11.94 % in 24 seconds +20.90 % in 34 seconds +37.31 % in 44 seconds +53.73 % in 54 seconds +74.63 % in 64 seconds +92.54 % in 74 seconds + 1.49 % in 3 seconds + 5.97 % in 16 seconds +14.93 % in 27 seconds +26.87 % in 37 seconds +41.79 % in 47 seconds +61.19 % in 57 seconds +80.60 % in 67 seconds + 1.49 % in 2 seconds + 4.48 % in 12 seconds +11.94 % in 24 seconds +22.39 % in 34 seconds +38.81 % in 44 seconds +55.22 % in 54 seconds +74.63 % in 64 seconds +94.03 % in 74 seconds + 1.49 % in 3 seconds + 5.97 % in 16 seconds +13.43 % in 26 seconds +25.37 % in 36 seconds +40.30 % in 46 seconds +58.21 % in 56 seconds +79.10 % in 66 seconds + 1.49 % in 2 seconds + 4.48 % in 12 seconds +11.94 % in 24 seconds +22.39 % in 34 seconds +38.81 % in 44 seconds +55.22 % in 54 seconds +76.12 % in 64 seconds +94.03 % in 74 seconds + 0.00 % in 13 seconds + 0.01 % in 27 seconds + 0.01 % in 37 seconds + 0.03 % in 47 seconds + 0.05 % in 57 seconds + 0.07 % in 67 seconds + 0.11 % in 77 seconds + 0.15 % in 87 seconds + 0.22 % in 97 seconds + 0.24 % in 110 seconds + 0.27 % in 120 seconds + 0.33 % in 130 seconds + 0.35 % in 140 seconds + 0.39 % in 151 seconds + 0.43 % in 161 seconds + 0.48 % in 171 seconds + 0.52 % in 181 seconds + 0.57 % in 191 seconds + 0.63 % in 201 seconds + 0.66 % in 212 seconds + 0.70 % in 222 seconds + 0.76 % in 233 seconds + 0.81 % in 243 seconds + 0.84 % in 253 seconds + 0.88 % in 263 seconds + 0.93 % in 273 seconds + 0.99 % in 283 seconds + 1.02 % in 293 seconds + 1.05 % in 303 seconds + 1.09 % in 313 seconds + 1.15 % in 323 seconds + 1.19 % in 333 seconds + 1.24 % in 343 seconds + 1.28 % in 353 seconds + 1.33 % in 363 seconds + 1.36 % in 373 seconds + 1.41 % in 383 seconds + 1.44 % in 393 seconds + 1.49 % in 403 seconds + 1.55 % in 413 seconds + 1.59 % in 423 seconds + 1.62 % in 433 seconds + 1.65 % in 443 seconds + 1.72 % in 453 seconds + 1.78 % in 464 seconds + 1.82 % in 474 seconds + 1.85 % in 484 seconds + 1.89 % in 494 seconds + 1.94 % in 504 seconds + 1.97 % in 514 seconds + 1.99 % in 524 seconds + 2.05 % in 534 seconds + 2.10 % in 544 seconds + 2.12 % in 554 seconds + 2.17 % in 564 seconds + 2.22 % in 574 seconds + 2.26 % in 584 seconds + 2.29 % in 595 seconds + 2.32 % in 605 seconds + 2.39 % in 615 seconds + 2.45 % in 625 seconds + 2.47 % in 636 seconds + 2.52 % in 646 seconds + 2.56 % in 656 seconds + 2.60 % in 666 seconds + 2.63 % in 676 seconds + 2.67 % in 686 seconds + 2.73 % in 696 seconds + 2.75 % in 707 seconds + 2.82 % in 717 seconds + 2.87 % in 727 seconds + 2.90 % in 738 seconds + 2.93 % in 748 seconds + 2.96 % in 758 seconds + 3.02 % in 769 seconds + 3.07 % in 780 seconds + 3.10 % in 790 seconds + 3.14 % in 800 seconds + 3.20 % in 810 seconds + 3.25 % in 820 seconds + 3.29 % in 830 seconds + 3.34 % in 840 seconds + 3.38 % in 852 seconds + 3.43 % in 862 seconds + 3.46 % in 872 seconds + 3.49 % in 882 seconds + 3.55 % in 892 seconds + 3.58 % in 902 seconds + 3.62 % in 912 seconds + 3.68 % in 922 seconds + 3.72 % in 932 seconds + 3.75 % in 943 seconds + 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% in 160 seconds +81.95 % in 170 seconds +89.47 % in 180 seconds +96.99 % in 190 seconds + 0.75 % in 5 seconds + 3.01 % in 21 seconds + 4.51 % in 38 seconds + 6.77 % in 48 seconds + 9.02 % in 58 seconds +13.53 % in 68 seconds +15.79 % in 78 seconds +21.05 % in 88 seconds +27.07 % in 98 seconds +33.08 % in 108 seconds +39.85 % in 118 seconds +47.37 % in 128 seconds +54.89 % in 138 seconds +63.16 % in 149 seconds +72.93 % in 159 seconds +81.20 % in 169 seconds +88.72 % in 179 seconds +96.24 % in 189 seconds + 0.75 % in 4 seconds + 3.01 % in 20 seconds + 4.51 % in 37 seconds + 6.77 % in 47 seconds + 9.02 % in 57 seconds +13.53 % in 67 seconds +15.79 % in 77 seconds +21.05 % in 87 seconds +27.07 % in 97 seconds +33.08 % in 107 seconds +39.85 % in 117 seconds +47.37 % in 127 seconds +54.89 % in 137 seconds +63.16 % in 148 seconds +72.93 % in 158 seconds +81.20 % in 168 seconds +89.47 % in 178 seconds +96.24 % in 188 seconds + 0.75 % in 4 seconds + 3.01 % in 20 seconds + 4.51 % in 38 seconds + 6.77 % in 48 seconds + 9.77 % in 60 seconds +14.29 % in 72 seconds +18.05 % in 82 seconds +24.06 % in 93 seconds +30.83 % in 104 seconds +37.59 % in 114 seconds +44.36 % in 124 seconds +52.63 % in 134 seconds +60.90 % in 145 seconds +69.17 % in 155 seconds +78.20 % in 165 seconds +85.71 % in 175 seconds +93.98 % in 185 seconds + 0.75 % in 4 seconds + 3.01 % in 20 seconds + 4.51 % in 37 seconds + 6.77 % in 47 seconds + 9.77 % in 59 seconds +14.29 % in 72 seconds +18.05 % in 82 seconds +24.06 % in 92 seconds +30.08 % in 102 seconds +36.84 % in 113 seconds +43.61 % in 124 seconds +52.63 % in 135 seconds +60.90 % in 145 seconds +69.17 % in 155 seconds +78.20 % in 166 seconds +87.22 % in 177 seconds +94.74 % in 187 seconds + 0.75 % in 4 seconds + 3.01 % in 19 seconds + 3.76 % in 29 seconds + 6.02 % in 39 seconds + 7.52 % in 49 seconds + 9.77 % in 59 seconds +14.29 % in 71 seconds +18.05 % in 81 seconds +24.06 % in 91 seconds +30.08 % in 101 seconds +36.84 % in 112 seconds +43.61 % in 122 seconds +52.63 % in 133 seconds +60.90 % in 144 seconds +69.92 % in 154 seconds +78.20 % in 164 seconds +87.22 % in 175 seconds +94.74 % in 185 seconds + 0.75 % in 4 seconds + 3.01 % in 20 seconds + 4.51 % in 38 seconds + 7.52 % in 49 seconds + 9.77 % in 59 seconds +14.29 % in 72 seconds +18.05 % in 82 seconds +24.06 % in 92 seconds +30.08 % in 102 seconds +36.84 % in 113 seconds +43.61 % in 123 seconds +51.88 % in 133 seconds +59.40 % in 143 seconds +68.42 % in 153 seconds +76.69 % in 163 seconds +84.96 % in 174 seconds +93.23 % in 184 seconds + 0.75 % in 5 seconds + 3.01 % in 20 seconds + 4.51 % in 38 seconds + 7.52 % in 49 seconds + 9.77 % in 59 seconds +14.29 % in 71 seconds +18.05 % in 81 seconds +23.31 % in 91 seconds +29.32 % in 101 seconds +36.09 % in 111 seconds +42.86 % in 121 seconds +50.38 % in 131 seconds +58.65 % in 142 seconds +66.92 % in 152 seconds +75.94 % in 162 seconds +84.21 % in 172 seconds +91.73 % in 182 seconds + 0.75 % in 5 seconds + 3.01 % in 20 seconds + 4.51 % in 37 seconds + 6.77 % in 47 seconds + 9.77 % in 59 seconds +14.29 % in 72 seconds +18.05 % in 82 seconds +23.31 % in 92 seconds +30.08 % in 102 seconds +36.09 % in 112 seconds +42.86 % in 122 seconds +50.38 % in 132 seconds +58.65 % in 143 seconds +67.67 % in 153 seconds +75.94 % in 163 seconds +84.21 % in 173 seconds +92.48 % in 183 seconds + 0.00 % in 22 seconds + 0.00 % in 32 seconds + 0.01 % in 44 seconds + 0.01 % in 54 seconds + 0.02 % in 64 seconds + 0.02 % in 74 seconds + 0.03 % in 84 seconds + 0.04 % in 97 seconds + 0.05 % in 107 seconds + 0.06 % in 117 seconds + 0.08 % in 127 seconds + 0.09 % in 138 seconds + 0.11 % in 148 seconds + 0.14 % in 158 seconds + 0.15 % in 168 seconds + 0.16 % in 178 seconds + 0.20 % in 188 seconds + 0.21 % in 198 seconds + 0.24 % in 208 seconds + 0.25 % in 218 seconds + 0.26 % in 228 seconds + 0.27 % in 242 seconds + 0.28 % in 252 seconds + 0.31 % in 262 seconds + 0.33 % in 272 seconds + 0.34 % in 282 seconds + 0.37 % in 292 seconds + 0.39 % in 302 seconds + 0.41 % in 312 seconds + 0.43 % in 322 seconds + 0.45 % in 332 seconds + 0.46 % in 343 seconds + 0.47 % in 353 seconds + 0.48 % in 363 seconds + 0.50 % in 373 seconds + 0.51 % in 383 seconds + 0.52 % in 393 seconds + 0.55 % in 403 seconds + 0.57 % in 413 seconds + 0.58 % in 423 seconds + 0.60 % in 433 seconds + 0.63 % in 444 seconds + 0.65 % in 454 seconds + 0.66 % in 464 seconds + 0.68 % in 474 seconds + 0.69 % in 485 seconds + 0.70 % in 495 seconds + 0.72 % in 505 seconds + 0.74 % in 515 seconds + 0.75 % in 525 seconds + 0.77 % in 535 seconds + 0.80 % in 545 seconds + 0.82 % in 555 seconds + 0.84 % in 565 seconds + 0.86 % in 576 seconds + 0.88 % in 587 seconds + 0.89 % in 598 seconds + 0.90 % in 609 seconds + 0.92 % in 619 seconds + 0.94 % in 630 seconds + 0.96 % in 640 seconds + 0.97 % in 650 seconds + 1.00 % in 660 seconds + 1.01 % in 670 seconds + 1.04 % in 680 seconds + 1.07 % in 690 seconds + 1.08 % in 700 seconds + 1.09 % in 712 seconds + 1.10 % in 722 seconds + 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in 571 seconds +98.11 % in 581 seconds + 0.38 % in 7 seconds + 1.14 % in 19 seconds + 2.27 % in 30 seconds + 2.65 % in 46 seconds + 3.03 % in 67 seconds + 3.41 % in 90 seconds + 3.79 % in 112 seconds + 4.17 % in 125 seconds + 5.30 % in 138 seconds + 6.06 % in 150 seconds + 6.82 % in 163 seconds + 7.95 % in 176 seconds + 9.47 % in 188 seconds +11.36 % in 202 seconds +12.12 % in 212 seconds +12.88 % in 222 seconds +14.39 % in 232 seconds +15.91 % in 242 seconds +17.80 % in 252 seconds +19.32 % in 262 seconds +21.59 % in 273 seconds +23.86 % in 283 seconds +26.14 % in 293 seconds +27.65 % in 303 seconds +29.92 % in 313 seconds +32.58 % in 323 seconds +34.47 % in 333 seconds +35.98 % in 343 seconds +38.64 % in 354 seconds +40.91 % in 364 seconds +43.18 % in 374 seconds +46.21 % in 384 seconds +48.86 % in 394 seconds +51.89 % in 406 seconds +54.55 % in 418 seconds +57.20 % in 428 seconds +59.85 % in 438 seconds +62.50 % in 448 seconds +65.15 % in 458 seconds +67.80 % in 468 seconds +71.21 % in 478 seconds +73.86 % in 488 seconds +76.89 % in 499 seconds +79.55 % in 509 seconds +82.20 % in 519 seconds +84.85 % in 530 seconds +88.26 % in 540 seconds +90.91 % in 551 seconds +93.56 % in 561 seconds +95.83 % in 571 seconds +98.11 % in 581 seconds + 0.38 % in 7 seconds + 1.14 % in 19 seconds + 2.27 % in 30 seconds + 2.65 % in 45 seconds + 3.03 % in 67 seconds + 3.41 % in 89 seconds + 3.79 % in 111 seconds + 4.17 % in 125 seconds + 5.30 % in 138 seconds + 6.06 % in 149 seconds + 6.82 % in 162 seconds + 7.95 % in 174 seconds + 9.47 % in 186 seconds +11.36 % in 201 seconds +12.50 % in 216 seconds +13.64 % in 226 seconds +15.53 % in 237 seconds +17.05 % in 247 seconds +18.94 % in 259 seconds +21.21 % in 270 seconds +23.48 % in 281 seconds +25.76 % in 291 seconds +27.65 % in 302 seconds +29.92 % in 312 seconds +32.58 % in 322 seconds +34.47 % in 332 seconds +35.98 % in 342 seconds +38.64 % in 353 seconds +40.91 % in 363 seconds +43.18 % in 373 seconds +46.21 % in 383 seconds +48.86 % in 393 seconds +51.89 % in 404 seconds +54.55 % in 417 seconds +57.58 % in 427 seconds +60.23 % in 437 seconds +62.88 % in 447 seconds +65.53 % in 457 seconds +67.80 % in 467 seconds +71.21 % in 477 seconds +73.86 % in 487 seconds +76.89 % in 498 seconds +79.55 % in 508 seconds +82.20 % in 518 seconds +84.85 % in 529 seconds +87.88 % in 539 seconds +90.91 % in 550 seconds +93.56 % in 560 seconds +95.83 % in 570 seconds +98.11 % in 580 seconds + 0.38 % in 8 seconds + 1.14 % in 20 seconds + 2.27 % in 31 seconds + 2.65 % in 46 seconds + 3.03 % in 68 seconds + 3.41 % in 89 seconds + 3.79 % in 112 seconds + 4.17 % in 125 seconds + 5.30 % in 138 seconds + 6.06 % in 149 seconds + 6.82 % in 163 seconds + 7.95 % in 176 seconds + 9.47 % in 187 seconds +11.36 % in 202 seconds +12.50 % in 217 seconds +13.64 % in 227 seconds +15.53 % in 238 seconds +17.05 % in 248 seconds +18.94 % in 260 seconds +21.21 % in 271 seconds +23.48 % in 281 seconds +25.38 % in 291 seconds +27.27 % in 301 seconds +29.55 % in 311 seconds +31.82 % in 322 seconds +34.09 % in 332 seconds +35.98 % in 343 seconds +38.26 % in 353 seconds +40.53 % in 364 seconds +43.18 % in 374 seconds +46.21 % in 384 seconds +48.86 % in 394 seconds +51.52 % in 404 seconds +54.17 % in 415 seconds +56.44 % in 426 seconds +59.09 % in 437 seconds +61.74 % in 447 seconds +64.39 % in 457 seconds +67.42 % in 468 seconds +70.83 % in 478 seconds +73.48 % in 488 seconds +76.52 % in 498 seconds +79.55 % in 510 seconds +82.20 % in 520 seconds +84.85 % in 531 seconds +88.26 % in 541 seconds +90.91 % in 552 seconds +93.56 % in 562 seconds +95.83 % in 572 seconds +98.11 % in 583 seconds + 0.38 % in 8 seconds + 1.14 % in 20 seconds + 2.27 % in 31 seconds + 2.65 % in 46 seconds + 3.03 % in 67 seconds + 3.41 % in 89 seconds + 3.79 % in 110 seconds + 4.17 % in 124 seconds + 5.30 % in 137 seconds + 6.06 % in 148 seconds + 6.82 % in 162 seconds + 7.95 % in 174 seconds + 9.47 % in 185 seconds +11.36 % in 200 seconds +12.50 % in 215 seconds +13.64 % in 225 seconds +15.53 % in 236 seconds +17.05 % in 247 seconds +18.94 % in 258 seconds +21.21 % in 269 seconds +23.48 % in 279 seconds +25.38 % in 289 seconds +27.27 % in 299 seconds +29.92 % in 310 seconds +32.20 % in 320 seconds +34.09 % in 330 seconds +35.98 % in 341 seconds +38.64 % in 352 seconds +40.91 % in 362 seconds +43.18 % in 372 seconds +46.21 % in 382 seconds +48.86 % in 392 seconds +51.89 % in 404 seconds +54.55 % in 416 seconds +57.20 % in 426 seconds +59.85 % in 436 seconds +62.50 % in 446 seconds +65.15 % in 456 seconds +67.80 % in 466 seconds +71.21 % in 476 seconds +73.86 % in 486 seconds +76.89 % in 498 seconds +79.92 % in 510 seconds +83.33 % in 522 seconds +86.36 % in 532 seconds +89.02 % in 543 seconds +91.67 % in 553 seconds +94.32 % in 563 seconds +96.97 % in 574 seconds + 0.38 % in 8 seconds + 1.14 % in 20 seconds + 2.27 % in 31 seconds + 2.65 % in 46 seconds + 3.03 % in 67 seconds + 3.41 % in 89 seconds + 3.79 % in 111 seconds + 4.17 % in 125 seconds + 5.30 % in 138 seconds + 6.06 % in 148 seconds + 6.82 % in 163 seconds + 7.95 % in 175 seconds + 9.47 % in 186 seconds +11.36 % in 201 seconds +12.50 % in 217 seconds +14.02 % in 228 seconds +15.91 % in 240 seconds +17.80 % in 251 seconds +19.32 % in 261 seconds +21.21 % in 271 seconds +23.48 % in 281 seconds +25.38 % in 291 seconds +27.65 % in 302 seconds +29.92 % in 312 seconds +32.20 % in 322 seconds +34.09 % in 332 seconds +35.98 % in 343 seconds +38.26 % in 353 seconds +40.53 % in 364 seconds +43.18 % in 375 seconds +46.59 % in 385 seconds +49.24 % in 395 seconds +51.89 % in 406 seconds +54.55 % in 418 seconds +57.20 % in 428 seconds +59.85 % in 438 seconds +62.50 % in 448 seconds +65.15 % in 458 seconds +67.80 % in 468 seconds +71.21 % in 478 seconds +73.48 % in 488 seconds +76.89 % in 500 seconds +79.92 % in 511 seconds +82.95 % in 521 seconds +85.23 % in 531 seconds +88.26 % in 541 seconds +90.91 % in 551 seconds +93.56 % in 561 seconds +95.83 % in 571 seconds +98.11 % in 581 seconds + 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seconds + 8.48 % in 15662 seconds + 8.49 % in 15672 seconds + 8.49 % in 15682 seconds + 8.49 % in 15693 seconds + 8.50 % in 15703 seconds + 8.50 % in 15713 seconds + 8.50 % in 15724 seconds + 8.50 % in 15734 seconds + 8.51 % in 15744 seconds + 8.52 % in 15754 seconds + 8.52 % in 15764 seconds + 8.53 % in 15774 seconds + 8.54 % in 15784 seconds + 8.54 % in 15794 seconds + 8.55 % in 15804 seconds + 8.55 % in 15816 seconds + 8.56 % in 15827 seconds + 8.56 % in 15837 seconds + 8.57 % in 15847 seconds + 8.57 % in 15857 seconds + 8.57 % in 15868 seconds + 8.58 % in 15878 seconds + 8.58 % in 15890 seconds + 8.59 % in 15900 seconds + 8.60 % in 15910 seconds + 8.60 % in 15920 seconds + 8.61 % in 15930 seconds + 8.61 % in 15941 seconds + 8.61 % in 15951 seconds + 8.62 % in 15961 seconds + 8.62 % in 15972 seconds + 8.62 % in 15982 seconds + 8.62 % in 15992 seconds + 8.63 % in 16003 seconds + 8.63 % in 16013 seconds + 8.64 % in 16023 seconds + 8.64 % in 16033 seconds + 8.64 % in 16043 seconds + 8.65 % in 16053 seconds + 8.65 % in 16063 seconds + 8.66 % in 16073 seconds + 8.67 % in 16083 seconds + 8.67 % in 16093 seconds + 8.68 % in 16103 seconds + 8.68 % in 16113 seconds + 8.69 % in 16124 seconds + 8.69 % in 16135 seconds + 8.70 % in 16145 seconds + 8.70 % in 16156 seconds + 8.71 % in 16166 seconds + 8.71 % in 16176 seconds + 8.72 % in 16186 seconds + 8.73 % in 16196 seconds + 8.73 % in 16207 seconds + 8.74 % in 16217 seconds + 8.74 % in 16228 seconds + 8.75 % in 16238 seconds + 8.75 % in 16248 seconds + 8.76 % in 16258 seconds + 8.76 % in 16268 seconds + 8.76 % in 16310 seconds + 8.78 % in 16322 seconds + 8.78 % in 16332 seconds + 8.78 % in 16345 seconds + 8.78 % in 16392 seconds + 8.78 % in 16432 seconds + + unset COMMAND ++ qp run save_natorb ++ case $1 in ++ which qp_run ++ [[ 0 -eq 0 ]] ++ COMMAND='qp_$@' ++ eval 'qp_$@' cyclopentadiene +++ qp_run save_natorb cyclopentadiene ++ 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 cyclopentadiene ]] ++ [[ ! -d cyclopentadiene ]] ++ _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 ]] ++ _ezfio_py set determinants n_det_max ++ echo 1e8 ++ 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 +++ qp_run fci cyclopentadiene + 0.02 % in 1 seconds + 50.00 % in 0 seconds + 16.67 % in 0 seconds + 9.09 % in 1 seconds + 4.76 % in 0 seconds + 2.44 % in 1 seconds + 1.23 % in 1 seconds + 0.62 % in 1 seconds + 0.31 % in 1 seconds + 0.16 % in 0 seconds + 0.08 % in 0 seconds + 0.04 % in 0 seconds + 0.02 % in 1 seconds + 0.01 % in 0 seconds +11.61 % in 10 seconds + 0.00 % in 0 seconds + 5.35 % in 10 seconds + 0.00 % in 0 seconds + 2.34 % in 10 seconds + 5.42 % in 20 seconds + 8.42 % in 30 seconds + 0.00 % in 1 seconds + 1.07 % in 11 seconds + 2.59 % in 21 seconds + 4.12 % in 31 seconds + 5.49 % in 41 seconds + 6.97 % in 51 seconds + 8.39 % in 61 seconds + 9.87 % in 71 seconds + 16.67 % in 1 seconds + 16.67 % in 1 seconds + 16.67 % in 0 seconds + 16.67 % in 1 seconds + 16.67 % in 0 seconds + 16.67 % in 1 seconds + 16.67 % in 1 seconds + 16.67 % in 0 seconds + 16.67 % in 1 seconds + 16.67 % in 1 seconds + 0.00 % in 1 seconds + 0.38 % in 11 seconds + 1.10 % in 21 seconds + 1.90 % in 31 seconds + 2.61 % in 41 seconds + 3.34 % in 51 seconds + 4.12 % in 61 seconds + 4.77 % in 71 seconds + 5.47 % in 81 seconds + 6.21 % in 91 seconds + 6.88 % in 101 seconds + 7.52 % in 111 seconds + 8.27 % in 121 seconds + 8.83 % in 131 seconds + 9.47 % in 141 seconds +10.08 % in 151 seconds +10.62 % in 161 seconds +11.27 % in 171 seconds +11.86 % in 181 seconds +12.00 % in 191 seconds + 10.00 % in 1 seconds + 10.00 % in 1 seconds + 10.00 % in 0 seconds + 10.00 % in 1 seconds + 10.00 % in 1 seconds + 10.00 % in 1 seconds + 10.00 % in 1 seconds + 10.00 % in 1 seconds + 10.00 % in 1 seconds + 10.00 % in 0 seconds + 10.00 % in 0 seconds + 0.00 % in 2 seconds + 0.16 % in 12 seconds + 0.48 % in 22 seconds + 0.89 % in 32 seconds + 1.25 % in 42 seconds + 1.71 % in 52 seconds + 2.17 % in 62 seconds + 2.46 % in 72 seconds + 2.84 % in 82 seconds + 3.19 % in 92 seconds + 3.55 % in 102 seconds + 3.89 % in 112 seconds + 4.16 % in 122 seconds + 4.52 % in 132 seconds + 4.99 % in 142 seconds + 5.30 % in 152 seconds + 5.66 % in 162 seconds + 5.94 % in 172 seconds + 6.31 % in 182 seconds + 6.66 % in 192 seconds + 6.96 % in 202 seconds + 7.26 % in 213 seconds + 7.58 % in 223 seconds + 7.86 % in 233 seconds + 8.15 % in 243 seconds + 8.44 % in 253 seconds + 8.71 % in 263 seconds + 8.99 % in 273 seconds + 9.20 % in 283 seconds + 9.54 % in 293 seconds + 9.80 % in 304 seconds + 9.88 % in 315 seconds + 5.56 % in 1 seconds +77.78 % in 11 seconds + 5.56 % in 1 seconds +72.22 % in 11 seconds + 5.56 % in 2 seconds +83.33 % in 12 seconds + 5.56 % in 1 seconds +77.78 % in 11 seconds + 5.56 % in 1 seconds +77.78 % in 11 seconds + 5.56 % in 1 seconds +72.22 % in 11 seconds + 5.56 % in 1 seconds +77.78 % in 11 seconds + 5.56 % in 1 seconds +77.78 % in 11 seconds + 5.56 % in 1 seconds +77.78 % in 11 seconds + 5.56 % in 1 seconds +72.22 % in 11 seconds + 5.56 % in 1 seconds +77.78 % in 11 seconds + 0.00 % in 5 seconds + 0.03 % in 15 seconds + 0.23 % in 25 seconds + 0.46 % in 35 seconds + 0.51 % in 45 seconds + 0.82 % in 55 seconds + 0.95 % in 65 seconds + 1.20 % in 75 seconds + 1.42 % in 85 seconds + 1.66 % in 95 seconds + 1.88 % in 105 seconds + 2.07 % in 115 seconds + 2.25 % in 125 seconds + 2.47 % in 135 seconds + 2.62 % in 145 seconds + 2.86 % in 155 seconds + 3.02 % in 165 seconds + 3.21 % in 175 seconds + 3.43 % in 185 seconds + 3.60 % in 195 seconds + 3.76 % in 205 seconds + 3.91 % in 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+10.35 % in 636 seconds +10.48 % in 646 seconds +10.61 % in 656 seconds +10.70 % in 666 seconds +10.83 % in 676 seconds +10.93 % in 687 seconds +11.09 % in 697 seconds +11.17 % in 707 seconds +11.28 % in 719 seconds +11.31 % in 730 seconds +11.34 % in 740 seconds +11.37 % in 751 seconds + 2.94 % in 2 seconds +17.65 % in 12 seconds +61.76 % in 22 seconds + 2.94 % in 2 seconds +20.59 % in 12 seconds +61.76 % in 22 seconds + 2.94 % in 2 seconds +17.65 % in 12 seconds +64.71 % in 22 seconds + 2.94 % in 2 seconds +17.65 % in 12 seconds +61.76 % in 22 seconds + 2.94 % in 1 seconds +17.65 % in 11 seconds +58.82 % in 21 seconds + 2.94 % in 1 seconds +17.65 % in 11 seconds +58.82 % in 21 seconds + 2.94 % in 1 seconds +17.65 % in 11 seconds +58.82 % in 21 seconds + 2.94 % in 2 seconds +17.65 % in 12 seconds +61.76 % in 22 seconds + 2.94 % in 2 seconds +17.65 % in 12 seconds +61.76 % in 22 seconds + 2.94 % in 1 seconds +17.65 % in 11 seconds +58.82 % in 21 seconds + 2.94 % in 2 seconds +17.65 % in 12 seconds +61.76 % in 22 seconds + 0.00 % in 8 seconds + 0.01 % in 19 seconds + 0.05 % in 29 seconds + 0.13 % in 39 seconds + 0.26 % in 49 seconds + 0.31 % in 60 seconds + 0.45 % in 70 seconds + 0.52 % in 85 seconds + 0.59 % in 95 seconds + 0.81 % in 105 seconds + 0.90 % in 115 seconds + 0.96 % in 125 seconds + 1.09 % in 135 seconds + 1.25 % in 145 seconds + 1.28 % in 156 seconds + 1.42 % in 166 seconds + 1.59 % in 176 seconds + 1.65 % in 186 seconds + 1.75 % in 196 seconds + 1.92 % in 206 seconds + 2.00 % in 216 seconds + 2.06 % in 227 seconds + 2.19 % in 237 seconds + 2.32 % in 247 seconds + 2.40 % in 257 seconds + 2.48 % in 268 seconds + 2.60 % in 278 seconds + 2.68 % in 288 seconds + 2.76 % in 298 seconds + 2.90 % in 308 seconds + 2.98 % in 318 seconds + 3.05 % in 328 seconds + 3.19 % in 338 seconds + 3.28 % in 348 seconds + 3.36 % in 359 seconds + 3.48 % in 369 seconds + 3.59 % in 381 seconds + 3.65 % in 391 seconds + 3.73 % in 401 seconds + 3.79 % in 412 seconds + 3.91 % in 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seconds + 4.48 % in 13 seconds +11.94 % in 23 seconds +26.87 % in 33 seconds +46.27 % in 43 seconds +65.67 % in 53 seconds +86.57 % in 63 seconds + 1.49 % in 2 seconds + 4.48 % in 13 seconds +13.43 % in 24 seconds +28.36 % in 34 seconds +47.76 % in 44 seconds +68.66 % in 54 seconds +88.06 % in 64 seconds + 1.49 % in 3 seconds + 4.48 % in 13 seconds +11.94 % in 23 seconds +26.87 % in 33 seconds +46.27 % in 43 seconds +65.67 % in 53 seconds +86.57 % in 63 seconds + 1.49 % in 2 seconds + 4.48 % in 13 seconds +13.43 % in 24 seconds +28.36 % in 34 seconds +47.76 % in 44 seconds +68.66 % in 54 seconds +88.06 % in 64 seconds + 1.49 % in 2 seconds + 4.48 % in 13 seconds +13.43 % in 24 seconds +29.85 % in 34 seconds +47.76 % in 44 seconds +70.15 % in 54 seconds +89.55 % in 64 seconds + 0.00 % in 12 seconds + 0.01 % in 25 seconds + 0.02 % in 35 seconds + 0.03 % in 47 seconds + 0.07 % in 57 seconds + 0.12 % in 67 seconds + 0.15 % in 77 seconds + 0.23 % in 87 seconds + 0.28 % in 98 seconds + 0.29 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seconds + 2.26 % in 16 seconds + 3.76 % in 34 seconds + 6.02 % in 44 seconds + 9.77 % in 56 seconds +14.29 % in 66 seconds +19.55 % in 76 seconds +27.07 % in 87 seconds +35.34 % in 98 seconds +43.61 % in 108 seconds +52.63 % in 118 seconds +62.41 % in 129 seconds +72.93 % in 140 seconds +81.95 % in 150 seconds +90.98 % in 161 seconds + 0.75 % in 5 seconds + 2.26 % in 16 seconds + 3.76 % in 35 seconds + 6.02 % in 45 seconds + 9.77 % in 57 seconds +14.29 % in 68 seconds +20.30 % in 78 seconds +27.07 % in 89 seconds +35.34 % in 99 seconds +43.61 % in 109 seconds +51.88 % in 119 seconds +62.41 % in 129 seconds +70.68 % in 139 seconds +79.70 % in 149 seconds +88.72 % in 159 seconds +96.24 % in 169 seconds + 0.75 % in 5 seconds + 2.26 % in 16 seconds + 3.76 % in 35 seconds + 6.02 % in 45 seconds + 9.77 % in 57 seconds +14.29 % in 67 seconds +19.55 % in 77 seconds +27.07 % in 88 seconds +35.34 % in 98 seconds +43.61 % in 109 seconds +52.63 % in 119 seconds +62.41 % in 129 seconds +71.43 % in 139 seconds +80.45 % in 149 seconds +88.72 % in 159 seconds +96.24 % in 169 seconds + 0.75 % in 4 seconds + 2.26 % in 15 seconds + 3.76 % in 33 seconds + 6.02 % in 43 seconds + 9.77 % in 55 seconds +14.29 % in 65 seconds +19.55 % in 75 seconds +26.32 % in 85 seconds +33.08 % in 95 seconds +42.11 % in 105 seconds +50.38 % in 115 seconds +60.15 % in 125 seconds +69.17 % in 135 seconds +78.20 % in 145 seconds +87.22 % in 155 seconds +94.74 % in 165 seconds + 0.75 % in 4 seconds + 2.26 % in 15 seconds + 3.01 % in 25 seconds + 4.51 % in 38 seconds + 7.52 % in 49 seconds +11.28 % in 60 seconds +16.54 % in 70 seconds +22.56 % in 80 seconds +29.32 % in 90 seconds +37.59 % in 100 seconds +45.86 % in 110 seconds +54.89 % in 120 seconds +64.66 % in 130 seconds +73.68 % in 140 seconds +82.71 % in 150 seconds +90.98 % in 160 seconds + 0.75 % in 4 seconds + 2.26 % in 16 seconds + 3.76 % in 34 seconds + 6.02 % in 44 seconds + 9.77 % in 56 seconds +14.29 % in 66 seconds +19.55 % in 76 seconds +27.07 % 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3.76 % in 34 seconds + 6.02 % in 44 seconds + 9.77 % in 56 seconds +14.29 % in 66 seconds +19.55 % in 76 seconds +27.07 % in 87 seconds +35.34 % in 97 seconds +43.61 % in 107 seconds +52.63 % in 117 seconds +62.41 % in 128 seconds +72.18 % in 138 seconds +81.20 % in 148 seconds +89.47 % in 158 seconds +96.99 % in 168 seconds + 0.75 % in 5 seconds + 2.26 % in 16 seconds + 3.76 % in 35 seconds + 6.02 % in 45 seconds + 9.77 % in 57 seconds +14.29 % in 67 seconds +19.55 % in 77 seconds +27.07 % in 88 seconds +35.34 % in 98 seconds +43.61 % in 108 seconds +52.63 % in 118 seconds +62.41 % in 128 seconds +71.43 % in 138 seconds +80.45 % in 148 seconds +88.72 % in 158 seconds +96.24 % in 168 seconds + 0.75 % in 4 seconds + 2.26 % in 15 seconds + 3.76 % in 33 seconds + 6.02 % in 43 seconds + 9.77 % in 55 seconds +14.29 % in 65 seconds +19.55 % in 75 seconds +27.07 % in 86 seconds +35.34 % in 96 seconds +43.61 % in 106 seconds +52.63 % in 116 seconds +62.41 % in 127 seconds +72.93 % in 138 seconds +81.95 % in 148 seconds +90.23 % in 158 seconds +97.74 % in 168 seconds + 0.00 % in 20 seconds + 0.00 % in 30 seconds + 0.01 % in 42 seconds + 0.01 % in 52 seconds + 0.02 % in 63 seconds + 0.03 % in 73 seconds + 0.04 % in 83 seconds + 0.05 % in 93 seconds + 0.07 % in 103 seconds + 0.08 % in 113 seconds + 0.10 % in 123 seconds + 0.12 % in 133 seconds + 0.14 % in 143 seconds + 0.16 % in 153 seconds + 0.18 % in 163 seconds + 0.21 % in 173 seconds + 0.24 % in 183 seconds + 0.26 % in 194 seconds + 0.28 % in 204 seconds + 0.31 % in 214 seconds + 0.33 % in 225 seconds + 0.33 % in 236 seconds + 0.36 % in 246 seconds + 0.38 % in 256 seconds + 0.41 % in 266 seconds + 0.42 % in 276 seconds + 0.45 % in 286 seconds + 0.47 % in 296 seconds + 0.48 % in 306 seconds + 0.52 % in 316 seconds + 0.54 % in 327 seconds + 0.56 % in 337 seconds + 0.57 % in 347 seconds + 0.60 % in 358 seconds + 0.63 % in 369 seconds + 0.64 % in 380 seconds + 0.67 % in 391 seconds + 0.68 % in 401 seconds + 0.71 % in 411 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168 seconds + 2.47 % in 215 seconds + 2.66 % in 263 seconds + 2.85 % in 312 seconds + 3.04 % in 360 seconds + 3.23 % in 410 seconds diff --git a/cyclopentadiene/cc-pvtz/cyclopentadiene.fci.out b/cyclopentadiene/cc-pvtz/cyclopentadiene.fci.out new file mode 100644 index 0000000..3c5a9ba --- /dev/null +++ b/cyclopentadiene/cc-pvtz/cyclopentadiene.fci.out @@ -0,0 +1,3480 @@ +Date: 27/10/2020 11:15:06 +=============== +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 + + +Task server running : tcp://172.28.0.243:41279 +* mo_num 234 +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.010868 GB ] [ VIRT MEM : 4.857994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.034359 s ] [ CPU TIME: 4.562637 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.010868 GB ] [ VIRT MEM : 4.857994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.058956 s ] [ CPU TIME: 6.144366 s ] <<<<< .. + +* N_int 4 + MO map initialized: 378001260 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.013828 GB ] [ VIRT MEM : 4.871525 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.066509 s ] [ CPU TIME: 6.638757 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.013828 GB ] [ VIRT MEM : 4.871525 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.074481 s ] [ CPU TIME: 7.158504 s ] <<<<< .. + + AO map initialized : 621122635 +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.018410 GB ] [ VIRT MEM : 4.874496 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.088520 s ] [ CPU TIME: 8.081489 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.018459 GB ] [ VIRT MEM : 4.874496 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.101352 s ] [ CPU TIME: 8.953592 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.018497 GB ] [ VIRT MEM : 4.874496 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.109178 s ] [ CPU TIME: 9.355717 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.018597 GB ] [ VIRT MEM : 4.874496 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.116039 s ] [ CPU TIME: 9.694250 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.018837 GB ] [ VIRT MEM : 4.874496 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.121235 s ] [ CPU TIME: 10.045939 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.018837 GB ] [ VIRT MEM : 4.874496 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.122484 s ] [ CPU TIME: 10.133788 s ] <<<<< .. + + Providing the AO integrals +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020313 GB ] [ VIRT MEM : 5.089600 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.373052 s ] [ CPU TIME: 26.326698 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020454 GB ] [ VIRT MEM : 5.089600 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.490573 s ] [ CPU TIME: 34.618584 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020477 GB ] [ VIRT MEM : 5.089600 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.494036 s ] [ CPU TIME: 34.864716 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.020489 GB ] [ VIRT MEM : 5.089600 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.497023 s ] [ CPU TIME: 35.077253 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 : 4881.58933830261 MB + Number of AO integrals : 409206539 + cpu time : 4046.78137400000 s + wall time : 66.0900261402130 s ( x 61.2313477591092 ) + + AO -> MO integrals transformation + --------------------------------- + + Read mo_coef +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 4.146439 GB ] [ VIRT MEM : 10.142899 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 66.345477 s ] [ CPU TIME: 4058.992829 s ] <<<<< .. + + Buffers : 464.9230 MB / core + 26.79245 % in 57.0163238048553 s 6882.19189834595 MB + 45.28302 % in 85.6637268066406 s 6879.41405487061 MB + 61.50943 % in 140.139334917068 s 6970.18014144897 MB + 90.94340 % in 178.927603006363 s 6711.31573867798 MB + Molecular integrals provided: + Size of MO map 6710.51352691650 MB + Number of MO integrals: 346184179 + cpu time : 12190.0827370000 s + wall time : 189.459465026855 s ( x 64.3413763216954 ) +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 15.203430 GB ] [ VIRT MEM : 21.308331 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 255.703946 s ] [ CPU TIME: 16249.167070 s ] <<<<< .. + + * mo_label Canonical +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 15.203430 GB ] [ VIRT MEM : 21.308331 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 255.713311 s ] [ CPU TIME: 16249.812437 s ] <<<<< .. + +* Number of determinants 1 +* Dimension of the psi arrays 100000 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 15.204166 GB ] [ VIRT MEM : 21.308331 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 255.763453 s ] [ CPU TIME: 16253.356225 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 15.204166 GB ] [ VIRT MEM : 21.308331 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 255.764213 s ] [ CPU TIME: 16253.409986 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 15.210205 GB ] [ VIRT MEM : 21.314301 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 255.782470 s ] [ CPU TIME: 16254.702663 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 15.210293 GB ] [ VIRT MEM : 21.314426 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 255.816610 s ] [ CPU TIME: 16257.074271 s ] <<<<< .. + +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 15.210293 GB ] [ VIRT MEM : 21.314426 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 255.817374 s ] [ CPU TIME: 16257.128213 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 15.211021 GB ] [ VIRT MEM : 21.320396 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 255.818688 s ] [ CPU TIME: 16257.213714 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 15.253044 GB ] [ VIRT MEM : 21.367317 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 255.824952 s ] [ CPU TIME: 16257.642148 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 15.253044 GB ] [ VIRT MEM : 21.367317 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 255.825702 s ] [ CPU TIME: 16257.695155 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 15.253044 GB ] [ VIRT MEM : 21.367317 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 255.854082 s ] [ CPU TIME: 16259.677782 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 15.253044 GB ] [ VIRT MEM : 21.367317 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 255.854865 s ] [ CPU TIME: 16259.733424 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 17.319149 GB ] [ VIRT MEM : 23.433731 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 265.454172 s ] [ CPU TIME: 16347.545892 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 17.319149 GB ] [ VIRT MEM : 23.433731 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 265.485714 s ] [ CPU TIME: 16347.546700 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 17.322842 GB ] [ VIRT MEM : 23.499950 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 265.523367 s ] [ CPU TIME: 16349.936547 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 17.322842 GB ] [ VIRT MEM : 23.499950 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 265.532721 s ] [ CPU TIME: 16350.571620 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 17.325382 GB ] [ VIRT MEM : 23.503860 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 265.574402 s ] [ CPU TIME: 16353.008504 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 17.325382 GB ] [ VIRT MEM : 23.503860 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 265.596418 s ] [ CPU TIME: 16354.545477 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 17.325382 GB ] [ VIRT MEM : 23.503860 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 265.679401 s ] [ CPU TIME: 16360.366723 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 17.325382 GB ] [ VIRT MEM : 23.503860 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 265.680176 s ] [ CPU TIME: 16360.421568 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 17.325382 GB ] [ VIRT MEM : 23.503860 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 265.701843 s ] [ CPU TIME: 16361.934753 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 17.325382 GB ] [ VIRT MEM : 23.503860 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 265.702659 s ] [ CPU TIME: 16361.992418 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 17.325382 GB ] [ VIRT MEM : 23.503860 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 265.703009 s ] [ CPU TIME: 16362.016869 s ] <<<<< .. + +* Nuclear repulsion energy 156.8900158761648 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 17.325382 GB ] [ VIRT MEM : 23.503860 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 265.715036 s ] [ CPU TIME: 16362.857132 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 17.333553 GB ] [ VIRT MEM : 23.509830 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 265.743289 s ] [ CPU TIME: 16364.838815 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 17.333553 GB ] [ VIRT MEM : 23.509830 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 265.744062 s ] [ CPU TIME: 16364.893327 s ] <<<<< .. + +* Target maximum memory (GB) 2000 +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 17.333553 GB ] [ VIRT MEM : 23.509830 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 265.761877 s ] [ CPU TIME: 16366.137835 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 17.334217 GB ] [ VIRT MEM : 23.509830 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 265.797004 s ] [ CPU TIME: 16368.590924 s ] <<<<< .. + +* Energy of state 1 -192.8578627705962 +* 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 : 17.334301 GB ] [ VIRT MEM : 23.521965 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 265.839623 s ] [ CPU TIME: 16371.573113 s ] <<<<< .. + + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 17.334301 GB ] [ VIRT MEM : 23.521965 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 265.840475 s ] [ CPU TIME: 16371.633259 s ] <<<<< .. + +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 17.334465 GB ] [ VIRT MEM : 23.531845 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 265.842579 s ] [ CPU TIME: 16371.782023 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 17.334465 GB ] [ VIRT MEM : 23.531845 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 265.843034 s ] [ CPU TIME: 16371.813991 s ] <<<<< .. + +* Number of generators 1 + +.. >>>>> [ RES MEM : 17.334465 GB ] [ VIRT MEM : 23.531845 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 265.843401 s ] [ CPU TIME: 16371.840428 s ] <<<<< .. + +* Number of selectors 1 +* Number of comb teeth 1 +* Number of core MOs 5 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -192.8578627705962 +* Estimated memory/thread (Gb) 0.2384185791015625E-06 +* Number of virtual MOs 0 +* Number of active MOs 229 + 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 99 100 101 + 102 103 104 105 106 107 + 108 109 110 111 112 113 + 114 115 116 117 118 119 + 120 121 122 123 124 125 + 126 127 128 129 130 131 + 132 133 134 135 136 137 + 138 139 140 141 142 143 + 144 145 146 147 148 149 + 150 151 152 153 154 155 + 156 157 158 159 160 161 + 162 163 164 165 166 167 + 168 169 170 171 172 173 + 174 175 176 177 178 179 + 180 181 182 183 184 185 + 186 187 188 189 190 191 + 192 193 194 195 196 197 + 198 199 200 201 202 203 + 204 205 206 207 208 209 + 210 211 212 213 214 215 + 216 217 218 219 220 221 + 222 223 224 225 226 227 + 228 229 230 231 232 233 + 234 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 17.337345 GB ] [ VIRT MEM : 23.544445 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 265.923051 s ] [ CPU TIME: 16376.811858 s ] <<<<< .. + +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 17.337456 GB ] [ VIRT MEM : 23.544445 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 279.083735 s ] [ CPU TIME: 16402.591166 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 17.337456 GB ] [ VIRT MEM : 23.544445 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 279.091657 s ] [ CPU TIME: 16403.140779 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 : 17.337574 GB ] [ VIRT MEM : 23.544453 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 279.135858 s ] [ CPU TIME: 16406.225636 s ] <<<<< .. + +* Number of selectors 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.2347131098504172E-09 + +Summary at N_det = 5 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -192.85786277 +# PT2 -0.96223711 0.00000000 +# rPT2 -0.66963474 0.00000000 +# +# E+PT2 -193.82009988 0.00000000 +# E+rPT2 -193.52749751 0.00000000 +# ============ ============================= + + N_det = 5 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -192.857862770596 + Variance = 3.15151386889832 + PT norm = 0.661028111041462 + PT2 = -0.962237111308977 + rPT2 = -0.669634743510534 + E+PT2 = -193.820099881905 +/- 0.000000000000000E+000 + E+rPT2 = -193.527497514107 +/- 0.000000000000000E+000 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 17.337574 GB ] [ VIRT MEM : 23.544453 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 279.138202 s ] [ CPU TIME: 16406.391415 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 = 156.890015876165 + Ven = -762.575370442176 + Vee = 220.219836991610 + Vecp = 0.000000000000000E+000 + T = 192.607654803804 + + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 17.343487 GB ] [ VIRT MEM : 23.556183 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 279.194748 s ] [ CPU TIME: 16410.346603 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 17.343487 GB ] [ VIRT MEM : 23.556183 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 279.198157 s ] [ CPU TIME: 16410.578649 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 17.343487 GB ] [ VIRT MEM : 23.556183 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 279.201410 s ] [ CPU TIME: 16410.798450 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 17.343723 GB ] [ VIRT MEM : 23.556183 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 279.228222 s ] [ CPU TIME: 16412.655267 s ] <<<<< .. + +* Energy of state 1 -192.8748925794569 +* S^2 of state 1 0.1489501050968290E-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 : 17.343891 GB ] [ VIRT MEM : 23.556183 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 279.280687 s ] [ CPU TIME: 16416.318253 s ] <<<<< .. + +* Number of generators 5 + +.. >>>>> [ RES MEM : 17.343891 GB ] [ VIRT MEM : 23.556183 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 279.281064 s ] [ CPU TIME: 16416.345018 s ] <<<<< .. + +* Number of selectors 5 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -192.8748925794569 + +.. >>>>> [ RES MEM : 17.350433 GB ] [ VIRT MEM : 23.562153 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 279.290790 s ] [ CPU TIME: 16417.033396 s ] <<<<< .. + +* Number of generators 5 + +.. >>>>> [ RES MEM : 17.350433 GB ] [ VIRT MEM : 23.562153 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 279.291180 s ] [ CPU TIME: 16417.061116 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) 0.2950760852545500E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -193.7331907367 0.810E-01 3.0918705582 0.3315270166 6.4231 + 4 -193.7992448423 0.00 3.1229130075 0.3861569357 6.4232 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 17.355995 GB ] [ VIRT MEM : 23.567402 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 285.742920 s ] [ CPU TIME: 16463.620080 s ] <<<<< .. + +* Number of generators 5 + +.. >>>>> [ RES MEM : 17.355995 GB ] [ VIRT MEM : 23.567402 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 285.743255 s ] [ CPU TIME: 16463.643141 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 0.2490192776464061E-01 + +Summary at N_det = 5 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -192.87489258 +# PT2 -0.92435226 0.00000000 +# rPT2 -0.66684532 0.00000000 +# +# E+PT2 -193.79924484 0.00000000 +# E+rPT2 -193.54173790 0.00000000 +# ============ ============================= + + N_det = 5 + N_states = 1 + + * State 1 + < S^2 > = 1.489501050968290E-002 + E = -192.874892579457 + Variance = 3.12291300750199 + PT norm = 0.621415268314255 + PT2 = -0.924352262852387 + rPT2 = -0.666845318195912 + E+PT2 = -193.799244842309 +/- 0.000000000000000E+000 + E+rPT2 = -193.541737897653 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015876165 + Ven = -762.499659711178 + Vee = 220.128601364717 + Vecp = 0.000000000000000E+000 + T = 192.606149890838 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6696 -196.94607106 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 17.356186 GB ] [ VIRT MEM : 23.567402 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 285.793607 s ] [ CPU TIME: 16467.041452 s ] <<<<< .. + +* Energy of state 1 -192.8849159731216 +* S^2 of state 1 0.3448189774441057E-01 +* Saved determinants 10 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 6 +* Number of unique alpha determinants 7 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 17.356361 GB ] [ VIRT MEM : 23.567402 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 286.034835 s ] [ CPU TIME: 16483.826849 s ] <<<<< .. + +* Number of generators 10 + +.. >>>>> [ RES MEM : 17.356361 GB ] [ VIRT MEM : 23.567402 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 286.035205 s ] [ CPU TIME: 16483.853612 s ] <<<<< .. + +* Number of selectors 10 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -192.8849159731216 + +.. >>>>> [ RES MEM : 17.356361 GB ] [ VIRT MEM : 23.567402 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 286.040369 s ] [ CPU TIME: 16484.224067 s ] <<<<< .. + +* Number of generators 10 + +.. >>>>> [ RES MEM : 17.356361 GB ] [ VIRT MEM : 23.567402 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 286.040732 s ] [ CPU TIME: 16484.250572 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) 0.2960497401654720E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -193.6806413173 0.130 3.1101388266 0.2859547390 7.6232 + 9 -193.7863467654 0.00 3.1025118793 0.3622295814 7.6234 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 17.356956 GB ] [ VIRT MEM : 23.567402 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 293.693898 s ] [ CPU TIME: 16566.069512 s ] <<<<< .. + +* Number of generators 10 + +.. >>>>> [ RES MEM : 17.356956 GB ] [ VIRT MEM : 23.567402 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 293.694283 s ] [ CPU TIME: 16566.096112 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 0.3927669444304836E-01 + +Summary at N_det = 10 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -192.88491597 +# PT2 -0.90143079 0.00000000 +# rPT2 -0.66173192 0.00000000 +# +# E+PT2 -193.78634677 0.00000000 +# E+rPT2 -193.54664789 0.00000000 +# ============ ============================= + + N_det = 10 + N_states = 1 + + * State 1 + < S^2 > = 3.448189774441057E-002 + E = -192.884915973122 + Variance = 3.10251187934697 + PT norm = 0.601855116599621 + PT2 = -0.901430792274491 + rPT2 = -0.661731916996834 + E+PT2 = -193.786346765396 +/- 0.000000000000000E+000 + E+rPT2 = -193.546647890118 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015876165 + Ven = -762.525472222743 + Vee = 220.124963349261 + Vecp = 0.000000000000000E+000 + T = 192.625577024195 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6668 -194.18205642 + -0.6696 -195.03252441 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 17.356995 GB ] [ VIRT MEM : 23.567402 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 293.780745 s ] [ CPU TIME: 16571.928805 s ] <<<<< .. + +* Energy of state 1 -192.8932221885535 +* S^2 of state 1 0.2132787286338515E-01 +* Saved determinants 20 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 10 +* Number of unique alpha determinants 11 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 17.357090 GB ] [ VIRT MEM : 23.567402 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 293.864845 s ] [ CPU TIME: 16577.701043 s ] <<<<< .. + +* Number of generators 20 + +.. >>>>> [ RES MEM : 17.357090 GB ] [ VIRT MEM : 23.567402 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 293.865206 s ] [ CPU TIME: 16577.726527 s ] <<<<< .. + +* Number of selectors 20 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -192.8932221885535 + +.. >>>>> [ RES MEM : 17.357090 GB ] [ VIRT MEM : 23.567402 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 293.870468 s ] [ CPU TIME: 16578.093429 s ] <<<<< .. + +* Number of generators 20 + +.. >>>>> [ RES MEM : 17.357090 GB ] [ VIRT MEM : 23.567402 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 293.870831 s ] [ CPU TIME: 16578.119083 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) 0.2979970499873161E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -193.6933506845 0.108 3.0476206526 0.2872247008 7.9698 + 19 -193.7778573932 0.00 3.0860355240 0.3469392324 7.9701 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 17.357460 GB ] [ VIRT MEM : 23.567402 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 301.864533 s ] [ CPU TIME: 16727.861872 s ] <<<<< .. + +* Number of generators 20 + +.. >>>>> [ RES MEM : 17.357460 GB ] [ VIRT MEM : 23.567402 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 301.864900 s ] [ CPU TIME: 16727.885425 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 0.5108754586131824E-01 + +Summary at N_det = 20 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -192.89322219 +# PT2 -0.88463520 0.00000000 +# rPT2 -0.65677440 0.00000000 +# +# E+PT2 -193.77785739 0.00000000 +# E+rPT2 -193.54999659 0.00000000 +# ============ ============================= + + N_det = 20 + N_states = 1 + + * State 1 + < S^2 > = 2.132787286338515E-002 + E = -192.893222188554 + Variance = 3.08603552404356 + PT norm = 0.589015477233808 + PT2 = -0.884635204612770 + rPT2 = -0.656774398814368 + E+PT2 = -193.777857393166 +/- 0.000000000000000E+000 + E+rPT2 = -193.549996587368 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015876165 + Ven = -762.536279893048 + Vee = 220.113933291164 + Vecp = 0.000000000000000E+000 + T = 192.639108537165 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6617 -193.99363361 + -0.6668 -194.08931142 + -0.6696 -194.57754419 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 17.358002 GB ] [ VIRT MEM : 23.567402 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 301.919377 s ] [ CPU TIME: 16731.282117 s ] <<<<< .. + +* Energy of state 1 -192.9023743610787 +* S^2 of state 1 0.3913554641538081E-02 +* Saved determinants 40 +-------------------------------------------------------------------------------- +* 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 : 17.358059 GB ] [ VIRT MEM : 23.567402 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 301.974211 s ] [ CPU TIME: 16734.765206 s ] <<<<< .. + +* Number of generators 40 + +.. >>>>> [ RES MEM : 17.358059 GB ] [ VIRT MEM : 23.567402 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 301.974580 s ] [ CPU TIME: 16734.789422 s ] <<<<< .. + +* Number of selectors 40 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -192.9023743610787 + +.. >>>>> [ RES MEM : 17.358059 GB ] [ VIRT MEM : 23.567402 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 301.980040 s ] [ CPU TIME: 16735.142576 s ] <<<<< .. + +* Number of generators 40 + +.. >>>>> [ RES MEM : 17.358059 GB ] [ VIRT MEM : 23.567402 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 301.980404 s ] [ CPU TIME: 16735.166753 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) 0.3018916696310043E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -193.6655041872 0.131 3.0785151821 0.2620934676 9.8532 + 39 -193.7690873124 0.00 3.0669919495 0.3317581884 9.8538 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 17.359089 GB ] [ VIRT MEM : 23.567547 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 311.857843 s ] [ CPU TIME: 17054.174530 s ] <<<<< .. + +* Number of generators 40 + +.. >>>>> [ RES MEM : 17.359089 GB ] [ VIRT MEM : 23.567547 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 311.858177 s ] [ CPU TIME: 17054.193740 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 0.6401642693960424E-01 + +Summary at N_det = 40 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -192.90237436 +# PT2 -0.86671295 0.00000000 +# rPT2 -0.65080355 0.00000000 +# +# E+PT2 -193.76908731 0.00000000 +# E+rPT2 -193.55317791 0.00000000 +# ============ ============================= + + N_det = 40 + N_states = 1 + + * State 1 + < S^2 > = 3.913554641538081E-003 + E = -192.902374361079 + Variance = 3.06699194946333 + PT norm = 0.575984538347767 + PT2 = -0.866712951332094 + rPT2 = -0.650803545922378 + E+PT2 = -193.769087312411 +/- 0.000000000000000E+000 + E+rPT2 = -193.553177907001 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015876165 + Ven = -762.555477189201 + Vee = 220.109908595404 + Vecp = 0.000000000000000E+000 + T = 192.653178356554 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6568 -193.89993140 + -0.6617 -193.94074980 + -0.6668 -194.01337291 + -0.6696 -194.32402970 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 17.359531 GB ] [ VIRT MEM : 23.569458 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 311.944583 s ] [ CPU TIME: 17059.274042 s ] <<<<< .. + +* Energy of state 1 -192.9115544520332 +* S^2 of state 1 0.9102713857176814E-02 +* Saved determinants 80 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 33 +* Number of unique alpha determinants 33 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 17.359760 GB ] [ VIRT MEM : 23.569626 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 311.999458 s ] [ CPU TIME: 17062.574691 s ] <<<<< .. + +* Number of generators 80 + +.. >>>>> [ RES MEM : 17.359760 GB ] [ VIRT MEM : 23.569626 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 311.999778 s ] [ CPU TIME: 17062.594795 s ] <<<<< .. + +* Number of selectors 80 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -192.9115544520332 + +.. >>>>> [ RES MEM : 17.359760 GB ] [ VIRT MEM : 23.569626 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 312.004825 s ] [ CPU TIME: 17062.906328 s ] <<<<< .. + +* Number of generators 80 + +.. >>>>> [ RES MEM : 17.359760 GB ] [ VIRT MEM : 23.569626 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 312.005161 s ] [ CPU TIME: 17062.926982 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) 0.3096809089183807E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -193.6251574686 0.170 2.9753343497 0.2419354315 13.3334 + 72 -193.7458599880 0.101E-01 3.0306998557 0.3105367717 16.1842 + 78 -193.7623055588 0.00 3.0468724976 0.3202370573 16.2984 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 17.366001 GB ] [ VIRT MEM : 23.575466 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 328.330669 s ] [ CPU TIME: 17892.238688 s ] <<<<< .. + +* Number of generators 80 + +.. >>>>> [ RES MEM : 17.366001 GB ] [ VIRT MEM : 23.575466 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 328.331054 s ] [ CPU TIME: 17892.263032 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 0.7691288316562944E-01 + +Summary at N_det = 80 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -192.91155445 +# PT2 -0.85075111 0.00000000 +# rPT2 -0.64439269 0.00000000 +# +# E+PT2 -193.76230556 0.00000000 +# E+rPT2 -193.55594714 0.00000000 +# ============ ============================= + + N_det = 80 + N_states = 1 + + * State 1 + < S^2 > = 9.102713857176814E-003 + E = -192.911554452033 + Variance = 3.04687249755734 + PT norm = 0.565894917181740 + PT2 = -0.850751106760407 + rPT2 = -0.644392688465615 + E+PT2 = -193.762305558794 +/- 0.000000000000000E+000 + E+rPT2 = -193.555947140499 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015876165 + Ven = -762.569962416342 + Vee = 220.105204654592 + Vecp = 0.000000000000000E+000 + T = 192.663187433552 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6508 -193.83429896 + -0.6568 -193.86535317 + -0.6617 -193.89972827 + -0.6668 -193.95668570 + -0.6696 -194.17151807 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 17.366451 GB ] [ VIRT MEM : 23.575466 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 328.403168 s ] [ CPU TIME: 17896.965158 s ] <<<<< .. + +* Energy of state 1 -192.9223157645525 +* S^2 of state 1 0.9789417380862454E-02 +* Saved determinants 160 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 63 +* Number of unique alpha determinants 63 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 17.366524 GB ] [ VIRT MEM : 23.575466 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 328.645061 s ] [ CPU TIME: 17913.516844 s ] <<<<< .. + +* Number of generators 160 + +.. >>>>> [ RES MEM : 17.366524 GB ] [ VIRT MEM : 23.575466 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 328.645430 s ] [ CPU TIME: 17913.543442 s ] <<<<< .. + +* Number of selectors 160 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -192.9223157645525 + +.. >>>>> [ RES MEM : 17.366524 GB ] [ VIRT MEM : 23.575466 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 328.650849 s ] [ CPU TIME: 17913.926651 s ] <<<<< .. + +* Number of generators 160 + +.. >>>>> [ RES MEM : 17.366524 GB ] [ VIRT MEM : 23.575466 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 328.651212 s ] [ CPU TIME: 17913.952394 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) 0.3252593874931335E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -193.6015327525 0.188 2.9264430101 0.2270821798 15.6805 + 70 -193.7439802295 0.924E-02 3.0230039523 0.3006692409 19.2894 + 79 -193.7457180562 0.821E-02 3.0239764100 0.3016587361 20.5751 + 119 -193.7518918959 0.549E-02 3.0201305819 0.3064495024 21.8351 + 131 -193.7527563248 0.500E-02 3.0218950206 0.3067821505 23.0123 + 141 -193.7535597932 0.465E-02 3.0212311944 0.3074296055 24.6970 + 142 -193.7536339160 0.462E-02 3.0211699541 0.3074893355 26.0492 + 152 -193.7537948016 0.434E-02 3.0223549354 0.3073971660 27.0710 + 156 -193.7545620286 0.00 3.0220829021 0.3075099021 27.3365 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 17.367199 GB ] [ VIRT MEM : 23.575466 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 356.018491 s ] [ CPU TIME: 19570.945221 s ] <<<<< .. + +* Number of generators 160 + +.. >>>>> [ RES MEM : 17.367199 GB ] [ VIRT MEM : 23.575466 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 356.018857 s ] [ CPU TIME: 19570.968028 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 0.9194889616347300E-01 + +Summary at N_det = 160 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -192.92231576 +# PT2 -0.83224626 0.00000000 +# rPT2 -0.63651240 0.00000000 +# +# E+PT2 -193.75456203 0.00000000 +# E+rPT2 -193.55882816 0.00000000 +# ============ ============================= + + N_det = 160 + N_states = 1 + + * State 1 + < S^2 > = 9.789417380862454E-003 + E = -192.922315764553 + Variance = 3.02208290208587 + PT norm = 0.554535753679140 + PT2 = -0.832246264051621 + rPT2 = -0.636512398651467 + E+PT2 = -193.754562028604 +/- 0.000000000000000E+000 + E+rPT2 = -193.558828163204 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015876165 + Ven = -762.552197880437 + Vee = 220.073244969279 + Vecp = 0.000000000000000E+000 + T = 192.666621270440 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6444 -193.79153619 + -0.6508 -193.80984074 + -0.6568 -193.83477498 + -0.6617 -193.86335462 + -0.6668 -193.90844070 + -0.6696 -194.06132255 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 17.376629 GB ] [ VIRT MEM : 23.575466 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 356.186632 s ] [ CPU TIME: 19582.079286 s ] <<<<< .. + +* Energy of state 1 -192.9371744067328 +* S^2 of state 1 0.1446060348859525E-01 +* Saved determinants 320 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 118 +* Number of unique alpha determinants 118 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 17.376816 GB ] [ VIRT MEM : 23.575466 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 356.387197 s ] [ CPU TIME: 19595.845111 s ] <<<<< .. + +* Number of generators 320 + +.. >>>>> [ RES MEM : 17.376816 GB ] [ VIRT MEM : 23.575466 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 356.387564 s ] [ CPU TIME: 19595.871898 s ] <<<<< .. + +* Number of selectors 320 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -192.9371744067328 + +.. >>>>> [ RES MEM : 17.376816 GB ] [ VIRT MEM : 23.575466 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 356.392934 s ] [ CPU TIME: 19596.256770 s ] <<<<< .. + +* Number of generators 320 + +.. >>>>> [ RES MEM : 17.376816 GB ] [ VIRT MEM : 23.575466 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 356.393313 s ] [ CPU TIME: 19596.284156 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) 0.3564163446426392E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -193.6410505848 0.130 3.0418541220 0.2261939509 21.1944 + 78 -193.7326976543 0.806E-02 2.9742844047 0.2841613851 22.5825 + 100 -193.7372403916 0.633E-02 2.9738036428 0.2873837616 24.1489 + 120 -193.7399247363 0.530E-02 2.9735195562 0.2892878932 25.3120 + 134 -193.7409562915 0.476E-02 2.9754912786 0.2897224115 28.0179 + 138 -193.7413154269 0.463E-02 2.9753929552 0.2899857778 30.2706 + 145 -193.7409281631 0.450E-02 2.9768659849 0.2895154862 31.6417 + 154 -193.7416095204 0.424E-02 2.9782561137 0.2898049892 32.7249 + 160 -193.7420496556 0.408E-02 2.9780252266 0.2901426228 34.1217 + 203 -193.7431019001 0.341E-02 2.9811647764 0.2904112983 35.3471 + 206 -193.7432510927 0.336E-02 2.9810327523 0.2905335884 37.8259 + 208 -193.7427824012 0.335E-02 2.9871306701 0.2895869301 39.2789 + 211 -193.7429326011 0.330E-02 2.9869169514 0.2897180432 40.6027 + 221 -193.7434038164 0.316E-02 2.9862464615 0.2901293784 42.0900 + 236 -193.7428737577 0.318E-02 2.9863129954 0.2897205341 43.1631 + 261 -193.7432323364 0.293E-02 2.9874588648 0.2897908414 44.7179 + 278 -193.7430332883 0.284E-02 2.9893350740 0.2894769191 46.8596 + 280 -193.7431069538 0.282E-02 2.9892119601 0.2895435736 48.0902 + 289 -193.7434258312 0.273E-02 2.9886790343 0.2898321023 49.3898 + 307 -193.7421126552 0.288E-02 2.9897561058 0.2888216613 50.4749 + 313 -193.7450758585 0.00 2.9887102393 0.2908423378 50.6476 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 17.376930 GB ] [ VIRT MEM : 23.575695 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 407.064944 s ] [ CPU TIME: 22957.082576 s ] <<<<< .. + +* Number of generators 320 + +.. >>>>> [ RES MEM : 17.376930 GB ] [ VIRT MEM : 23.575695 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 407.065316 s ] [ CPU TIME: 22957.106089 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 0.1124695562587554 + +Summary at N_det = 320 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -192.93717441 +# PT2 -0.80790145 0.00000000 +# rPT2 -0.62587152 0.00000000 +# +# E+PT2 -193.74507586 0.00000000 +# E+rPT2 -193.56304592 0.00000000 +# ============ ============================= + + N_det = 320 + N_states = 1 + + * State 1 + < S^2 > = 1.446060348859525E-002 + E = -192.937174406733 + Variance = 2.98871023933603 + PT norm = 0.539298004628868 + PT2 = -0.807901451724674 + rPT2 = -0.625871516659169 + E+PT2 = -193.745075858457 +/- 0.000000000000000E+000 + E+rPT2 = -193.563045923392 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015876165 + Ven = -762.544319970809 + Vee = 220.042937283845 + Vecp = 0.000000000000000E+000 + T = 192.674192404067 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6365 -193.81112460 + -0.6444 -193.80335474 + -0.6508 -193.80864852 + -0.6568 -193.82265334 + -0.6617 -193.84227018 + -0.6668 -193.87490203 + -0.6696 -193.98155961 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 17.387783 GB ] [ VIRT MEM : 23.581821 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 407.406785 s ] [ CPU TIME: 22980.637857 s ] <<<<< .. + +* Energy of state 1 -192.9572279866593 +* S^2 of state 1 0.2150928806826826E-01 +* Saved determinants 640 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 204 +* Number of unique alpha determinants 204 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 17.387783 GB ] [ VIRT MEM : 23.581821 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 407.545967 s ] [ CPU TIME: 22989.745409 s ] <<<<< .. + +* Number of generators 640 + +.. >>>>> [ RES MEM : 17.387783 GB ] [ VIRT MEM : 23.581821 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 407.546349 s ] [ CPU TIME: 22989.773019 s ] <<<<< .. + +* Number of selectors 640 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -192.9572279866593 + +.. >>>>> [ RES MEM : 17.387783 GB ] [ VIRT MEM : 23.581821 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 407.551873 s ] [ CPU TIME: 22990.169364 s ] <<<<< .. + +* Number of generators 640 + +.. >>>>> [ RES MEM : 17.387783 GB ] [ VIRT MEM : 23.581821 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 407.552201 s ] [ CPU TIME: 22990.193008 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) 0.4187302589416504E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -193.5896885089 0.173 2.9407163759 0.1978026871 37.6277 + 193 -193.7332305023 0.329E-02 2.9470620489 0.2699158926 39.3394 + 200 -193.7329440029 0.321E-02 2.9471124477 0.2696637048 40.4456 + 203 -193.7330379631 0.316E-02 2.9466787288 0.2697691334 42.5975 + 211 -193.7339320131 0.322E-02 2.9542555764 0.2695705202 43.8635 + 218 -193.7341044431 0.311E-02 2.9530838331 0.2698025858 46.5783 + 243 -193.7337493429 0.300E-02 2.9509523909 0.2697250904 49.2897 + 267 -193.7341499239 0.281E-02 2.9522902754 0.2698007749 52.9086 + 274 -193.7334587585 0.285E-02 2.9520926875 0.2693869780 54.4602 + 283 -193.7331778999 0.280E-02 2.9512204373 0.2692473774 57.4027 + 321 -193.7325893212 0.274E-02 2.9520461440 0.2688070664 59.2524 + 339 -193.7331802705 0.261E-02 2.9519518061 0.2691965078 60.3805 + 343 -193.7333131736 0.258E-02 2.9552505337 0.2689960877 62.2268 + 346 -193.7333650996 0.256E-02 2.9549255071 0.2690637318 63.3204 + 350 -193.7334329496 0.253E-02 2.9545008058 0.2691521201 64.5602 + 351 -193.7334496705 0.252E-02 2.9543961429 0.2691739024 65.9946 + 384 -193.7318643259 0.260E-02 2.9531790215 0.2682920452 67.1204 + 386 -193.7319028630 0.258E-02 2.9529955247 0.2683361160 68.2995 + 406 -193.7321210789 0.247E-02 2.9531300650 0.2684223348 69.9925 + 414 -193.7319246806 0.246E-02 2.9535890034 0.2682017701 72.4644 + 426 -193.7323191209 0.240E-02 2.9539533160 0.2684161841 73.7173 + 428 -193.7323517511 0.238E-02 2.9537842077 0.2684553501 75.0644 + 441 -193.7325566330 0.231E-02 2.9527223916 0.2687012699 76.1484 + 458 -193.7325363609 0.224E-02 2.9514383607 0.2687936250 77.1494 + 462 -193.7325949377 0.222E-02 2.9511468091 0.2688629244 78.3517 + 469 -193.7328645609 0.220E-02 2.9518960987 0.2689561709 80.6988 + 487 -193.7330703249 0.213E-02 2.9525763182 0.2689917303 81.9235 + 490 -193.7331084778 0.212E-02 2.9523631824 0.2690395220 83.0678 + 503 -193.7333643882 0.207E-02 2.9525933503 0.2691751951 84.9505 + 516 -193.7335139786 0.202E-02 2.9517158702 0.2693672351 86.2024 + 528 -193.7326057272 0.210E-02 2.9499422101 0.2689153343 87.4805 + 539 -193.7317608393 0.221E-02 2.9485172327 0.2684920405 88.4894 + 548 -193.7318846901 0.217E-02 2.9480121637 0.2686284474 89.9994 + 553 -193.7320278245 0.215E-02 2.9483991409 0.2686795077 91.2895 + 561 -193.7321315557 0.212E-02 2.9479622782 0.2687952752 92.3045 + 572 -193.7318584308 0.212E-02 2.9471801916 0.2686841895 93.3616 + 579 -193.7315441408 0.213E-02 2.9476736253 0.2683814503 95.1262 + 598 -193.7317906272 0.206E-02 2.9467233239 0.2686488564 96.2735 + 612 -193.7319624555 0.201E-02 2.9460608589 0.2688352680 97.3130 + 618 -193.7320337130 0.199E-02 2.9457861335 0.2689125733 98.3161 + 629 -193.7321935197 0.196E-02 2.9460117740 0.2689864578 99.3720 + 630 -193.7336309429 0.00 2.9454668888 0.2698932118 99.4407 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 17.389168 GB ] [ VIRT MEM : 23.581821 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 507.019247 s ] [ CPU TIME: 29859.559509 s ] <<<<< .. + +* Number of generators 640 + +.. >>>>> [ RES MEM : 17.389168 GB ] [ VIRT MEM : 23.581821 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 507.019608 s ] [ CPU TIME: 29859.582064 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 0.1398018469460985 + +Summary at N_det = 640 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -192.95722799 +# PT2 -0.77640296 0.00000000 +# rPT2 -0.61139232 0.00000000 +# +# E+PT2 -193.73363094 0.00000000 +# E+rPT2 -193.56862031 0.00000000 +# ============ ============================= + + N_det = 640 + N_states = 1 + + * State 1 + < S^2 > = 2.150928806826826E-002 + E = -192.957227986659 + Variance = 2.94546688878464 + PT norm = 0.519512475093037 + PT2 = -0.776402956227107 + rPT2 = -0.611392319469512 + E+PT2 = -193.733630942886 +/- 0.000000000000000E+000 + E+rPT2 = -193.568620306129 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015876165 + Ven = -762.618350183736 + Vee = 220.061741839716 + Vecp = 0.000000000000000E+000 + T = 192.709364481196 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6259 -193.80400178 + -0.6365 -193.80679705 + -0.6444 -193.80436300 + -0.6508 -193.80690787 + -0.6568 -193.81514323 + -0.6617 -193.82810089 + -0.6668 -193.85065664 + =========== =================== + +* Number of unique alpha determinants 369 +* Number of unique beta determinants 369 +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 17.389244 GB ] [ VIRT MEM : 23.581821 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 507.092563 s ] [ CPU TIME: 29864.214814 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 17.389244 GB ] [ VIRT MEM : 23.581821 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 507.093646 s ] [ CPU TIME: 29864.287045 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 17.389244 GB ] [ VIRT MEM : 23.581821 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 507.095088 s ] [ CPU TIME: 29864.383368 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 17.389244 GB ] [ VIRT MEM : 23.581821 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 507.095898 s ] [ CPU TIME: 29864.438586 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 17.389244 GB ] [ VIRT MEM : 23.581821 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 507.096193 s ] [ CPU TIME: 29864.458813 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) 0.3309167921543121E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -192.9574171561 0.021491 0.154E-01 + 2 -192.9833048009 0.028488 0.843E-03 + 3 -192.9834942800 0.028125 0.389E-04 + 4 -192.9835174480 0.028635 0.113E-05 + 5 -192.9835185644 0.028651 0.239E-07 + 6 -192.9835185977 0.028653 0.641E-09 + 7 -192.9835185984 0.028653 0.103E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 17.389793 GB ] [ VIRT MEM : 23.581821 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 507.218361 s ] [ CPU TIME: 29872.967142 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 17.389793 GB ] [ VIRT MEM : 23.581821 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 507.218741 s ] [ CPU TIME: 29872.994402 s ] <<<<< .. + +* Energy of state 1 -192.9835185984460 +* S^2 of state 1 0.2865267540415025E-01 +* Saved determinants 1280 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 17.389984 GB ] [ VIRT MEM : 23.581821 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 507.315683 s ] [ CPU TIME: 29878.160795 s ] <<<<< .. + +* Number of generators 1280 + +.. >>>>> [ RES MEM : 17.389984 GB ] [ VIRT MEM : 23.581821 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 507.316062 s ] [ CPU TIME: 29878.187855 s ] <<<<< .. + +* Number of selectors 1280 +* Number of comb teeth 45 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -192.9835185984460 + +.. >>>>> [ RES MEM : 17.389984 GB ] [ VIRT MEM : 23.581821 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 507.329706 s ] [ CPU TIME: 29879.150413 s ] <<<<< .. + +* Number of generators 1280 + +.. >>>>> [ RES MEM : 17.389984 GB ] [ VIRT MEM : 23.581821 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 507.330082 s ] [ CPU TIME: 29879.177109 s ] <<<<< .. + +* Number of selectors 1280 +* Number of comb teeth 45 +* pt2_n_tasks_max 1 +* Number of tasks 1280 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.5433712005615234E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -193.7216354103 0.467E-03 2.8891016640 0.2460769466 61.9980 + 7 -193.7213029962 0.317E-03 2.8873022502 0.2459893029 64.0806 + 8 -193.7212288220 0.251E-03 2.8870739471 0.2459640888 70.2049 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 17.390079 GB ] [ VIRT MEM : 23.578758 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 580.428666 s ] [ CPU TIME: 34686.061149 s ] <<<<< .. + +* Number of generators 1280 + +.. >>>>> [ RES MEM : 17.390079 GB ] [ VIRT MEM : 23.578758 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 580.429041 s ] [ CPU TIME: 34686.085157 s ] <<<<< .. + +* Number of selectors 1280 +* Number of comb teeth 45 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.1750725690163354 + +Summary at N_det = 1280 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -192.98351860 +# PT2 -0.73771022 0.00025109 +# rPT2 -0.59207984 0.00020152 +# +# E+PT2 -193.72122882 0.00025109 +# E+rPT2 -193.57559844 0.00020152 +# ============ ============================= + + N_det = 1280 + N_states = 1 + + * State 1 + < S^2 > = 2.865267540415025E-002 + E = -192.983518598446 + Variance = 2.88707394711508 + PT norm = 0.495947667433610 + PT2 = -0.737710223588116 + rPT2 = -0.592079844194522 + E+PT2 = -193.721228822034 +/- 2.510862104899249E-004 + E+rPT2 = -193.575598442641 +/- 2.015196206217555E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015876165 + Ven = -762.569243246569 + Vee = 219.977224093129 + Vecp = 0.000000000000000E+000 + T = 192.718484678829 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6114 -193.78953342 + -0.6259 -193.79526766 + -0.6365 -193.79901974 + -0.6444 -193.79935488 + -0.6508 -193.80158517 + -0.6568 -193.80713133 + -0.6617 -193.81595927 + =========== =================== + +* Number of unique alpha determinants 639 +* Number of unique beta determinants 639 + +.. >>>>> [ RES MEM : 17.390396 GB ] [ VIRT MEM : 23.578758 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 580.498561 s ] [ CPU TIME: 34690.616216 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) 0.6094008684158325E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -192.9835444158 0.028665 0.183E-01 + 2 -193.0169779740 0.036194 0.130E-02 + 3 -193.0172959015 0.035419 0.462E-04 + 4 -193.0173348667 0.036077 0.124E-05 + 5 -193.0173364265 0.036109 0.264E-07 + 6 -193.0173364633 0.036108 0.805E-09 + 7 -193.0173364643 0.036108 0.128E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 17.391750 GB ] [ VIRT MEM : 23.579914 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 580.539335 s ] [ CPU TIME: 34693.502364 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 17.391750 GB ] [ VIRT MEM : 23.579914 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 580.539720 s ] [ CPU TIME: 34693.530334 s ] <<<<< .. + +* Energy of state 1 -193.0173364643427 +* S^2 of state 1 0.3610794608474430E-01 +* Saved determinants 2560 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 17.391788 GB ] [ VIRT MEM : 23.579914 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 580.719506 s ] [ CPU TIME: 34702.757519 s ] <<<<< .. + +* Number of generators 2560 + +.. >>>>> [ RES MEM : 17.391788 GB ] [ VIRT MEM : 23.579914 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 580.719883 s ] [ CPU TIME: 34702.784561 s ] <<<<< .. + +* Number of selectors 2560 +* Number of comb teeth 60 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -193.0173364643427 + +.. >>>>> [ RES MEM : 17.391788 GB ] [ VIRT MEM : 23.579914 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 580.732334 s ] [ CPU TIME: 34703.663442 s ] <<<<< .. + +* Number of generators 2560 + +.. >>>>> [ RES MEM : 17.391788 GB ] [ VIRT MEM : 23.579914 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 580.732702 s ] [ CPU TIME: 34703.689781 s ] <<<<< .. + +* Number of selectors 2560 +* Number of comb teeth 60 +* pt2_n_tasks_max 1 +* Number of tasks 2560 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.7926313281059265E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -193.7078180127 0.347E-03 2.8094668057 0.2187563045 111.0526 + 12 -193.7083751174 0.309E-03 2.8113397020 0.2189181736 119.5143 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 17.393612 GB ] [ VIRT MEM : 23.578777 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 700.277028 s ] [ CPU TIME: 42968.346951 s ] <<<<< .. + +* Number of generators 2560 + +.. >>>>> [ RES MEM : 17.393612 GB ] [ VIRT MEM : 23.578777 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 700.277419 s ] [ CPU TIME: 42968.372289 s ] <<<<< .. + +* Number of selectors 2560 +* Number of comb teeth 60 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.2195393118353566 + +Summary at N_det = 2560 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -193.01733646 +# PT2 -0.69103865 0.00030859 +# rPT2 -0.56692784 0.00025317 +# +# E+PT2 -193.70837512 0.00030859 +# E+rPT2 -193.58426431 0.00025317 +# ============ ============================= + + N_det = 2560 + N_states = 1 + + * State 1 + < S^2 > = 3.610794608474430E-002 + E = -193.017336464343 + Variance = 2.81133970200089 + PT norm = 0.467886923903374 + PT2 = -0.691038653015739 + rPT2 = -0.566927844711357 + E+PT2 = -193.708375117358 +/- 3.085949717957308E-004 + E+rPT2 = -193.584264309054 +/- 2.531711959749536E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015876165 + Ven = -762.551424882416 + Vee = 219.906237297462 + Vecp = 0.000000000000000E+000 + T = 192.737835244446 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5921 -193.77959355 + -0.6114 -193.78357662 + -0.6259 -193.78799589 + -0.6365 -193.79147103 + -0.6444 -193.79283981 + -0.6508 -193.79495687 + -0.6568 -193.79900811 + =========== =================== + +* Number of unique alpha determinants 1095 +* Number of unique beta determinants 1094 + +.. >>>>> [ RES MEM : 17.394695 GB ] [ VIRT MEM : 23.578777 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 700.358027 s ] [ CPU TIME: 42973.473521 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) 0.1132541894912720E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -193.0173567591 0.036087 0.207E-01 + 2 -193.0589213229 0.042896 0.132E-02 + 3 -193.0593115898 0.041801 0.466E-04 + 4 -193.0593548288 0.042492 0.173E-05 + 5 -193.0593567203 0.042541 0.108E-06 + 6 -193.0593568248 0.042540 0.214E-08 + 7 -193.0593568276 0.042541 0.350E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 17.398193 GB ] [ VIRT MEM : 23.582233 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 700.522517 s ] [ CPU TIME: 42984.322209 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 17.398193 GB ] [ VIRT MEM : 23.582233 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 700.522904 s ] [ CPU TIME: 42984.349175 s ] <<<<< .. + +* Energy of state 1 -193.0593568276474 +* S^2 of state 1 0.4254072451485685E-01 +* Saved determinants 5120 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 17.397697 GB ] [ VIRT MEM : 23.581078 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 700.765798 s ] [ CPU TIME: 42994.416539 s ] <<<<< .. + +* Number of generators 5120 + +.. >>>>> [ RES MEM : 17.397697 GB ] [ VIRT MEM : 23.581078 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 700.766188 s ] [ CPU TIME: 42994.443272 s ] <<<<< .. + +* Number of selectors 5120 +* Number of comb teeth 76 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -193.0593568276474 + +.. >>>>> [ RES MEM : 17.396595 GB ] [ VIRT MEM : 23.582687 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 700.779315 s ] [ CPU TIME: 42995.331720 s ] <<<<< .. + +* Number of generators 5120 + +.. >>>>> [ RES MEM : 17.396595 GB ] [ VIRT MEM : 23.582687 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 700.779687 s ] [ CPU TIME: 42995.357396 s ] <<<<< .. + +* Number of selectors 5120 +* Number of comb teeth 76 +* pt2_n_tasks_max 1 +* Number of tasks 5120 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1291147410869598 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -193.6958423765 0.199E-02 2.7110604128 0.1899846310 216.5404 + 20 -193.6960016779 0.395E-03 2.7115130446 0.1900474598 235.2183 + 23 -193.6959286935 0.345E-03 2.7111749478 0.1900277488 241.3666 + 24 -193.6959161263 0.214E-03 2.7109940127 0.1900302266 278.6497 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 17.504063 GB ] [ VIRT MEM : 23.676670 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 979.467623 s ] [ CPU TIME: 62968.350362 s ] <<<<< .. + +* Number of generators 5120 + +.. >>>>> [ RES MEM : 17.504063 GB ] [ VIRT MEM : 23.676670 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 979.468008 s ] [ CPU TIME: 62968.377602 s ] <<<<< .. + +* Number of selectors 5120 +* Number of comb teeth 76 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.2736188133840457 + +Summary at N_det = 5120 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -193.05935683 +# PT2 -0.63655930 0.00021383 +# rPT2 -0.53491019 0.00017969 +# +# E+PT2 -193.69591613 0.00021383 +# E+rPT2 -193.59426702 0.00017969 +# ============ ============================= + + N_det = 5120 + N_states = 1 + + * State 1 + < S^2 > = 4.254072451485685E-002 + E = -193.059356827647 + Variance = 2.71099401270607 + PT norm = 0.435924565282392 + PT2 = -0.636559298610413 + rPT2 = -0.534910193348790 + E+PT2 = -193.695916126258 +/- 2.138329772988696E-004 + E+rPT2 = -193.594267020996 +/- 1.796870134188230E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015876165 + Ven = -762.525183575841 + Vee = 219.819688945842 + Vecp = 0.000000000000000E+000 + T = 192.756121926186 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5669 -193.76137961 + -0.5921 -193.76873506 + -0.6114 -193.77376941 + -0.6259 -193.77818261 + -0.6365 -193.78169830 + -0.6444 -193.78369661 + -0.6508 -193.78588129 + =========== =================== + +* Number of unique alpha determinants 1867 +* Number of unique beta determinants 1867 + +.. >>>>> [ RES MEM : 17.505112 GB ] [ VIRT MEM : 23.676670 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 979.556823 s ] [ CPU TIME: 62974.614057 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) 0.2122445404529572E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -193.0593785062 0.042537 0.230E-01 + 2 -193.1101487612 0.048027 0.137E-02 + 3 -193.1106288293 0.046509 0.503E-04 + 4 -193.1106819851 0.047083 0.158E-05 + 5 -193.1106843389 0.047118 0.787E-07 + 6 -193.1106844506 0.047117 0.330E-08 + 7 -193.1106844553 0.047119 0.125E-09 + 8 -193.1106844555 0.047119 0.407E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 17.518627 GB ] [ VIRT MEM : 23.685848 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 979.768051 s ] [ CPU TIME: 62989.573143 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 17.515869 GB ] [ VIRT MEM : 23.681259 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 979.768893 s ] [ CPU TIME: 62989.634391 s ] <<<<< .. + +* Energy of state 1 -193.1106844554650 +* S^2 of state 1 0.4711914122371649E-01 +* Saved determinants 10240 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 17.513588 GB ] [ VIRT MEM : 23.678543 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 980.224194 s ] [ CPU TIME: 63006.934317 s ] <<<<< .. + +* Number of generators 10240 + +.. >>>>> [ RES MEM : 17.513588 GB ] [ VIRT MEM : 23.678543 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 980.224592 s ] [ CPU TIME: 63006.962967 s ] <<<<< .. + +* Number of selectors 10240 +* Number of comb teeth 92 +* pt2_n_tasks_max 2 +* PT2 Energy denominator -193.1106844554650 + +.. >>>>> [ RES MEM : 17.511024 GB ] [ VIRT MEM : 23.676670 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 980.237707 s ] [ CPU TIME: 63007.890509 s ] <<<<< .. + +* Number of generators 10240 + +.. >>>>> [ RES MEM : 17.511024 GB ] [ VIRT MEM : 23.676670 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 980.238107 s ] [ CPU TIME: 63007.919084 s ] <<<<< .. + +* Number of selectors 10240 +* Number of comb teeth 92 +* pt2_n_tasks_max 2 +* Number of tasks 10732 +* Number of fragmented tasks 492 +* Number of threads for PT2 72 +* Memory (Gb) 0.2288542568683624 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -193.6844976441 0.126E-02 2.5798729864 0.1596879795 215.9407 + 12 -193.6852242990 0.596E-03 2.5841277021 0.1598267090 256.1326 + 14 -193.6851731346 0.494E-03 2.5835779286 0.1598311213 280.4994 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 17.707623 GB ] [ VIRT MEM : 23.846439 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1260.790449 s ] [ CPU TIME: 83133.633647 s ] <<<<< .. + +* Number of generators 10240 + +.. >>>>> [ RES MEM : 17.707623 GB ] [ VIRT MEM : 23.846439 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1260.790842 s ] [ CPU TIME: 83133.662083 s ] <<<<< .. + +* Number of selectors 10240 +* Number of comb teeth 92 +* pt2_n_tasks_max 2 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.3380196270179353 + +Summary at N_det = 10240 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -193.11068446 +# PT2 -0.57423373 0.00036221 +# rPT2 -0.49512803 0.00031231 +# +# E+PT2 -193.68491819 0.00036221 +# E+rPT2 -193.60581249 0.00031231 +# ============ ============================= + + N_det = 10240 + N_states = 1 + + * State 1 + < S^2 > = 4.711914122371649E-002 + E = -193.110684455465 + Variance = 2.58227159748660 + PT norm = 0.399710106197409 + PT2 = -0.574233733317124 + rPT2 = -0.495128033919108 + E+PT2 = -193.684918188782 +/- 3.622065516786952E-004 + E+rPT2 = -193.605812489384 +/- 3.123094436986888E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015876165 + Ven = -762.454379959250 + Vee = 219.694647473008 + Vecp = 0.000000000000000E+000 + T = 192.759032154612 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5349 -193.74950718 + -0.5669 -193.75432931 + -0.5921 -193.75993671 + -0.6114 -193.76451496 + -0.6259 -193.76852482 + -0.6365 -193.77181137 + -0.6444 -193.77399405 + =========== =================== + +* Number of unique alpha determinants 3206 +* Number of unique beta determinants 3205 + +.. >>>>> [ RES MEM : 17.710255 GB ] [ VIRT MEM : 23.846439 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1260.924780 s ] [ CPU TIME: 83143.130740 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) 0.4019698128104210E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -193.1106858747 0.047121 0.243E-01 + 2 -193.1708435931 0.048753 0.140E-02 + 3 -193.1714214761 0.046973 0.488E-04 + 4 -193.1714810225 0.047312 0.150E-05 + 5 -193.1714833866 0.047309 0.845E-07 + 6 -193.1714835130 0.047306 0.409E-08 + 7 -193.1714835185 0.047309 0.136E-09 + 8 -193.1714835187 0.047309 0.518E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 17.728073 GB ] [ VIRT MEM : 23.869591 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1261.467769 s ] [ CPU TIME: 83182.129092 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 17.719967 GB ] [ VIRT MEM : 23.855721 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1261.469393 s ] [ CPU TIME: 83182.246280 s ] <<<<< .. + +* Energy of state 1 -193.1714835187212 +* S^2 of state 1 0.4730901829662253E-01 +* Saved determinants 20480 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 17.712082 GB ] [ VIRT MEM : 23.846439 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1262.215062 s ] [ CPU TIME: 83213.761895 s ] <<<<< .. + +* Number of generators 20480 + +.. >>>>> [ RES MEM : 17.712082 GB ] [ VIRT MEM : 23.846439 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1262.215489 s ] [ CPU TIME: 83213.793145 s ] <<<<< .. + +* Number of selectors 20480 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 +* PT2 Energy denominator -193.1714835187212 + +.. >>>>> [ RES MEM : 17.712570 GB ] [ VIRT MEM : 23.846439 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1262.229116 s ] [ CPU TIME: 83214.770943 s ] <<<<< .. + +* Number of generators 20480 + +.. >>>>> [ RES MEM : 17.712570 GB ] [ VIRT MEM : 23.846439 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1262.229533 s ] [ CPU TIME: 83214.801362 s ] <<<<< .. + +* Number of selectors 20480 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 +* Number of tasks 21934 +* Number of fragmented tasks 727 +* Number of threads for PT2 72 +* Memory (Gb) 0.4282957971096039 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -193.6776246983 0.491E-03 2.4263805244 0.1298547529 289.7829 + 12 -193.6783882595 0.700E-03 2.4263450876 0.1302271295 305.5233 + 13 -193.6783694179 0.643E-03 2.4261269263 0.1302265103 320.8037 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 18.030270 GB ] [ VIRT MEM : 24.114094 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1633.074022 s ] [ CPU TIME: 109824.260521 s ] <<<<< .. + +* Number of generators 20480 + +.. >>>>> [ RES MEM : 18.030270 GB ] [ VIRT MEM : 24.114094 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1633.074445 s ] [ CPU TIME: 109824.291085 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 0.4115204612496233 + +Summary at N_det = 20480 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -193.17148352 +# PT2 -0.50688590 0.00064300 +# rPT2 -0.44848169 0.00056891 +# +# E+PT2 -193.67836942 0.00064300 +# E+rPT2 -193.61996521 0.00056891 +# ============ ============================= + + N_det = 20480 + N_states = 1 + + * State 1 + < S^2 > = 4.730901829662253E-002 + E = -193.171483518721 + Variance = 2.42612692633775 + PT norm = 0.360869104170357 + PT2 = -0.506885899179679 + rPT2 = -0.448481693306840 + E+PT2 = -193.678369417901 +/- 6.429973849604330E-004 + E+rPT2 = -193.619965212028 +/- 5.689101955008300E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015876165 + Ven = -762.458350139735 + Vee = 219.605142664925 + Vecp = 0.000000000000000E+000 + T = 192.791708079924 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4951 -193.75603670 + -0.5349 -193.75330530 + -0.5669 -193.75456911 + -0.5921 -193.75757715 + -0.6114 -193.76062498 + -0.6259 -193.76354712 + -0.6365 -193.76609030 + =========== =================== + +* Number of unique alpha determinants 5539 +* Number of unique beta determinants 5540 + +.. >>>>> [ RES MEM : 18.034519 GB ] [ VIRT MEM : 24.114094 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1633.345916 s ] [ CPU TIME: 109843.602185 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) 0.7675673440098763E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -193.1714900425 0.047313 0.245E-01 + 2 -193.2396562454 0.044834 0.131E-02 + 3 -193.2403030133 0.043176 0.480E-04 + 4 -193.2403683780 0.043376 0.948E-06 + 5 -193.2403700748 0.043362 0.378E-07 + 6 -193.2403701364 0.043355 0.173E-08 + 7 -193.2403701391 0.043356 0.772E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 18.067276 GB ] [ VIRT MEM : 24.160492 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1634.748320 s ] [ CPU TIME: 109944.309552 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 18.052696 GB ] [ VIRT MEM : 24.132652 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1634.750845 s ] [ CPU TIME: 109944.491409 s ] <<<<< .. + +* Energy of state 1 -193.2403701391414 +* S^2 of state 1 0.4335570339497927E-01 +* Saved determinants 40960 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 18.038288 GB ] [ VIRT MEM : 24.114094 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1635.836803 s ] [ CPU TIME: 109985.275583 s ] <<<<< .. + +* Number of generators 40960 + +.. >>>>> [ RES MEM : 18.038288 GB ] [ VIRT MEM : 24.114094 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1635.837303 s ] [ CPU TIME: 109985.311936 s ] <<<<< .. + +* Number of selectors 40960 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 +* PT2 Energy denominator -193.2403701391414 + +.. >>>>> [ RES MEM : 18.048103 GB ] [ VIRT MEM : 24.123882 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1635.861247 s ] [ CPU TIME: 109987.030928 s ] <<<<< .. + +* Number of generators 40960 + +.. >>>>> [ RES MEM : 18.048103 GB ] [ VIRT MEM : 24.123882 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1635.861703 s ] [ CPU TIME: 109987.064151 s ] <<<<< .. + +* Number of selectors 40960 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 +* Number of tasks 58588 +* Number of fragmented tasks 14454 +* Number of threads for PT2 72 +* Memory (Gb) 0.8271784007549285 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -193.6755418143 0.299E-03 2.2415028688 0.1020499182 356.3477 + 11 -193.6752408283 0.572E-03 2.2402892888 0.1019203802 373.4494 + 12 -193.6750376761 0.560E-03 2.2393166118 0.1018728836 404.0543 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 18.719410 GB ] [ VIRT MEM : 24.712029 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2047.792725 s ] [ CPU TIME: 139545.555406 s ] <<<<< .. + +* Number of generators 40960 + +.. >>>>> [ RES MEM : 18.719410 GB ] [ VIRT MEM : 24.712029 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2047.793201 s ] [ CPU TIME: 139545.589594 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 0.4922950637249838 + +Summary at N_det = 40960 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -193.24037014 +# PT2 -0.43466754 0.00056050 +# rPT2 -0.39448066 0.00050868 +# +# E+PT2 -193.67503768 0.00056050 +# E+rPT2 -193.63485079 0.00050868 +# ============ ============================= + + N_det = 40960 + N_states = 1 + + * State 1 + < S^2 > = 4.335570339497927E-002 + E = -193.240370139141 + Variance = 2.23931661182849 + PT norm = 0.319175318039995 + PT2 = -0.434667537002325 + rPT2 = -0.394480655122463 + E+PT2 = -193.675037676144 +/- 5.604976095147477E-004 + E+rPT2 = -193.634850794264 +/- 5.086771966473529E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015876165 + Ven = -762.497034551256 + Vee = 219.517827698768 + Vecp = 0.000000000000000E+000 + T = 192.848820837181 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4485 -193.74359082 + -0.4951 -193.74874632 + -0.5349 -193.74959787 + -0.5669 -193.75112601 + -0.5921 -193.75347486 + -0.6114 -193.75587775 + -0.6259 -193.75820726 + =========== =================== + +* Number of unique alpha determinants 9944 +* Number of unique beta determinants 9944 + +.. >>>>> [ RES MEM : 18.732723 GB ] [ VIRT MEM : 24.712029 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2048.678270 s ] [ CPU TIME: 139608.838639 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) 0.1488131023943424 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -193.2403707448 0.043355 0.228E-01 + 2 -193.3135142507 0.037104 0.120E-02 + 3 -193.3141888313 0.035657 0.434E-04 + 4 -193.3142559177 0.035688 0.871E-06 + 5 -193.3142576500 0.035658 0.308E-07 + 6 -193.3142577117 0.035651 0.129E-08 + 7 -193.3142577142 0.035651 0.637E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 18.803921 GB ] [ VIRT MEM : 24.809719 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2054.297289 s ] [ CPU TIME: 140012.381870 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 18.774616 GB ] [ VIRT MEM : 24.754047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2054.301614 s ] [ CPU TIME: 140012.692994 s ] <<<<< .. + +* Energy of state 1 -193.3142577141977 +* S^2 of state 1 0.3565098943245763E-01 +* Saved determinants 81920 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 18.742527 GB ] [ VIRT MEM : 24.717720 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2056.156604 s ] [ CPU TIME: 140072.025619 s ] <<<<< .. + +* Number of generators 81920 + +.. >>>>> [ RES MEM : 18.742527 GB ] [ VIRT MEM : 24.717720 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2056.157185 s ] [ CPU TIME: 140072.067550 s ] <<<<< .. + +* Number of selectors 81920 +* Number of comb teeth 100 +* pt2_n_tasks_max 9 +* PT2 Energy denominator -193.3142577141977 + +.. >>>>> [ RES MEM : 18.762444 GB ] [ VIRT MEM : 24.738235 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2056.195883 s ] [ CPU TIME: 140074.846258 s ] <<<<< .. + +* Number of generators 81920 + +.. >>>>> [ RES MEM : 18.762444 GB ] [ VIRT MEM : 24.738235 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2056.196461 s ] [ CPU TIME: 140074.888103 s ] <<<<< .. + +* Number of selectors 81920 +* Number of comb teeth 100 +* pt2_n_tasks_max 9 +* Number of tasks 141098 +* Number of fragmented tasks 24990 +* Number of threads for PT2 72 +* Memory (Gb) 1.624943608045578 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -193.6738807249 0.299E-02 2.0043853470 0.0765564598 405.8434 + 8 -193.6755072643 0.118E-02 2.0038437878 0.0772227436 428.2101 + 9 -193.6756257057 0.104E-02 2.0057680864 0.0772004091 458.6061 + 10 -193.6753014582 0.988E-03 2.0043787773 0.0771081197 510.0424 + 11 -193.6756034273 0.944E-03 2.0059155161 0.0771889496 541.8581 + 12 -193.6757641904 0.876E-03 2.0081226307 0.0771692572 544.1362 + 13 -193.6754999416 0.848E-03 2.0069935903 0.0770921729 605.8101 + 14 -193.6758193195 0.849E-03 2.0085431132 0.0771762910 647.3645 + 17 -193.6757330177 0.664E-03 2.0071302873 0.0771910973 650.4211 + 18 -193.6757333585 0.626E-03 2.0075644641 0.0771771791 737.0009 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 19.431568 GB ] [ VIRT MEM : 25.204414 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2798.436716 s ] [ CPU TIME: 193326.954485 s ] <<<<< .. + +* Number of generators 81920 + +.. >>>>> [ RES MEM : 19.431568 GB ] [ VIRT MEM : 25.204414 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2798.437296 s ] [ CPU TIME: 193326.996444 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 0.5762768198533620 + +Summary at N_det = 81920 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -193.31425771 +# PT2 -0.36147564 0.00062560 +# rPT2 -0.33557678 0.00058077 +# +# E+PT2 -193.67573336 0.00062560 +# E+rPT2 -193.64983449 0.00058077 +# ============ ============================= + + N_det = 81920 + N_states = 1 + + * State 1 + < S^2 > = 3.565098943245763E-002 + E = -193.314257714198 + Variance = 2.00756446405858 + PT norm = 0.277807809612319 + PT2 = -0.361475644343203 + rPT2 = -0.335576775448769 + E+PT2 = -193.675733358541 +/- 6.255953926680212E-004 + E+rPT2 = -193.649834489646 +/- 5.807729729304201E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015876165 + Ven = -762.619517668222 + Vee = 219.476985108509 + Vecp = 0.000000000000000E+000 + T = 192.938258969351 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3945 -193.73519695 + -0.4485 -193.73875164 + -0.4951 -193.74282067 + -0.5349 -193.74465690 + -0.5669 -193.74642970 + -0.5921 -193.74852234 + -0.6114 -193.75058435 + =========== =================== + +* Number of unique beta determinants 18522 +* Number of unique alpha determinants 18526 + +.. >>>>> [ RES MEM : 19.425186 GB ] [ VIRT MEM : 25.191795 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2801.924405 s ] [ CPU TIME: 193577.292369 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) 0.2920157276093960 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -193.3142586871 0.035651 0.196E-01 + 2 -193.3874866294 0.026736 0.988E-03 + 3 -193.3881181835 0.025745 0.382E-04 + 4 -193.3881838094 0.025728 0.769E-06 + 5 -193.3881854855 0.025700 0.272E-07 + 6 -193.3881855448 0.025693 0.108E-08 + 7 -193.3881855471 0.025692 0.490E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 19.546947 GB ] [ VIRT MEM : 25.369282 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2825.534600 s ] [ CPU TIME: 195267.971325 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 19.488476 GB ] [ VIRT MEM : 25.258434 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2825.543244 s ] [ CPU TIME: 195268.592784 s ] <<<<< .. + +* Energy of state 1 -193.3881855470860 +* S^2 of state 1 0.2569224570923631E-01 +* Saved determinants 163840 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 19.417992 GB ] [ VIRT MEM : 25.184700 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2828.968097 s ] [ CPU TIME: 195353.431796 s ] <<<<< .. + +* Number of generators 163840 + +.. >>>>> [ RES MEM : 19.417992 GB ] [ VIRT MEM : 25.184700 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2828.968865 s ] [ CPU TIME: 195353.487432 s ] <<<<< .. + +* Number of selectors 163840 +* Number of comb teeth 100 +* pt2_n_tasks_max 17 +* PT2 Energy denominator -193.3881855470860 + +.. >>>>> [ RES MEM : 19.425900 GB ] [ VIRT MEM : 25.192291 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2829.044250 s ] [ CPU TIME: 195358.900924 s ] <<<<< .. + +* Number of generators 163840 + +.. >>>>> [ RES MEM : 19.425900 GB ] [ VIRT MEM : 25.192291 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2829.045014 s ] [ CPU TIME: 195358.955696 s ] <<<<< .. + +* Number of selectors 163840 +* Number of comb teeth 100 +* pt2_n_tasks_max 17 +* Number of tasks 313051 +* Number of fragmented tasks 40663 +* Number of threads for PT2 72 +* Memory (Gb) 3.220474022626877 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -193.6757605736 0.599E-03 1.7238735422 0.0560223962 475.5815 + 5 -193.6757882928 0.475E-03 1.7259335606 0.0559576895 516.4439 + 6 -193.6762793382 0.643E-03 1.7309585300 0.0559745452 641.4812 + 8 -193.6777471669 0.132E-02 1.7389758621 0.0562912726 677.3679 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 21.644157 GB ] [ VIRT MEM : 27.074490 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3507.317861 s ] [ CPU TIME: 243999.784701 s ] <<<<< .. + +* Number of generators 163840 + +.. >>>>> [ RES MEM : 21.644157 GB ] [ VIRT MEM : 27.074490 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3507.318637 s ] [ CPU TIME: 243999.839859 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 0.6592338098637679 + +Summary at N_det = 163840 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -193.38818555 +# PT2 -0.28956162 0.00132119 +# rPT2 -0.27413047 0.00125078 +# +# E+PT2 -193.67774717 0.00132119 +# E+rPT2 -193.66231601 0.00125078 +# ============ ============================= + + N_det = 163840 + N_states = 1 + + * State 1 + < S^2 > = 2.569224570923631E-002 + E = -193.388185547086 + Variance = 1.73897586211266 + PT norm = 0.237257818810463 + PT2 = -0.289561619810677 + rPT2 = -0.274130466970142 + E+PT2 = -193.677747166897 +/- 1.321185316407342E-003 + E+rPT2 = -193.662316014056 +/- 1.250777461383315E-003 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015876165 + Ven = -762.764606742773 + Vee = 219.449811953420 + Vecp = 0.000000000000000E+000 + T = 193.036593366102 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3356 -193.71799985 + -0.3945 -193.72532893 + -0.4485 -193.73021523 + -0.4951 -193.73449506 + -0.5349 -193.73709616 + -0.5669 -193.73926638 + -0.5921 -193.74140890 + =========== =================== + +* Number of unique beta determinants 35838 +* Number of unique alpha determinants 35835 + +.. >>>>> [ RES MEM : 21.570557 GB ] [ VIRT MEM : 26.993557 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3522.881590 s ] [ CPU TIME: 245116.817941 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) 0.5790169797837734 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -193.3881862334 0.025692 0.153E-01 + 2 -193.4555858083 0.016013 0.733E-03 + 3 -193.4561199556 0.015474 0.327E-04 + 4 -193.4561806399 0.015444 0.674E-06 + 5 -193.4561821993 0.015424 0.268E-07 + 6 -193.4561822586 0.015419 0.116E-08 + 7 -193.4561822610 0.015419 0.508E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 21.807426 GB ] [ VIRT MEM : 27.370522 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3627.380071 s ] [ CPU TIME: 252585.674775 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 21.543770 GB ] [ VIRT MEM : 27.002834 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3627.430592 s ] [ CPU TIME: 252589.305597 s ] <<<<< .. + +* Energy of state 1 -193.4561822609815 +* S^2 of state 1 0.1541893194912835E-01 +* Saved determinants 327680 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 21.467484 GB ] [ VIRT MEM : 26.920170 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3633.957272 s ] [ CPU TIME: 252720.063167 s ] <<<<< .. + +* Number of generators 327680 + +.. >>>>> [ RES MEM : 21.467484 GB ] [ VIRT MEM : 26.920170 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3633.958407 s ] [ CPU TIME: 252720.144994 s ] <<<<< .. + +* Number of selectors 327680 +* Number of comb teeth 100 +* pt2_n_tasks_max 33 +* PT2 Energy denominator -193.4561822609815 + +.. >>>>> [ RES MEM : 21.562809 GB ] [ VIRT MEM : 27.019302 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3634.122993 s ] [ CPU TIME: 252731.964586 s ] <<<<< .. + +* Number of generators 327680 + +.. >>>>> [ RES MEM : 21.562809 GB ] [ VIRT MEM : 27.019302 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3634.124093 s ] [ CPU TIME: 252732.044395 s ] <<<<< .. + +* Number of selectors 327680 +* Number of comb teeth 100 +* pt2_n_tasks_max 33 +* Number of tasks 645316 +* Number of fragmented tasks 61090 +* Number of threads for PT2 72 +* Memory (Gb) 6.411534851789474 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -193.6860824309 0.219E-02 1.4860104140 0.0411304911 844.3373 + 5 -193.6842600851 0.199E-02 1.4678233668 0.0409567846 890.6822 + 6 -193.6839218313 0.164E-02 1.4655473809 0.0408905657 924.7443 + 7 -193.6839371524 0.137E-02 1.4630234600 0.0409499071 1086.1022 + 8 -193.6853438928 0.188E-02 1.4728590172 0.0411538094 1149.0702 + 9 -193.6847633927 0.176E-02 1.4695127098 0.0410338797 1328.3702 + 10 -193.6848854789 0.157E-02 1.4729908094 0.0409909476 1652.2832 + 11 -193.6850328963 0.143E-02 1.4743207977 0.0409988791 1757.4952 + 13 -193.6840183546 0.142E-02 1.4667860576 0.0408497372 1775.8552 + 14 -193.6839445387 0.132E-02 1.4657468696 0.0408579638 1797.4385 + 18 -193.6835863870 0.102E-02 1.4618187459 0.0408151135 2210.4932 + 27 -193.6825645852 0.787E-03 1.4546659801 0.0406372652 2369.3756 + 30 -193.6826123823 0.709E-03 1.4556040043 0.0406286533 2418.9163 + 31 -193.6826782573 0.689E-03 1.4560685034 0.0406406389 2458.7142 + 32 -193.6826044710 0.671E-03 1.4557687662 0.0406217621 2539.2522 + 33 -193.6827353004 0.663E-03 1.4569547780 0.0406344094 2645.7843 + 34 -193.6828224184 0.649E-03 1.4576851381 0.0406416234 3134.1193 + 41 -193.6827041862 0.615E-03 1.4568155209 0.0406243918 3360.4132 + 45 -193.6826217560 0.572E-03 1.4578743221 0.0405728768 3432.4862 + 47 -193.6826903341 0.550E-03 1.4582330416 0.0405880978 3854.7772 + 52 -193.6827662603 0.503E-03 1.4590464291 0.0405960221 3871.7262 + 55 -193.6828334603 0.484E-03 1.4598624273 0.0405986487 3961.8762 + 58 -193.6830604153 0.476E-03 1.4612424023 0.0406370894 4002.9792 + 60 -193.6829564469 0.481E-03 1.4610546166 0.0406064053 4122.4874 + 63 -193.6830242065 0.463E-03 1.4615135317 0.0406159350 4255.3112 + 67 -193.6830329888 0.436E-03 1.4621110348 0.0406019585 4313.2625 + 68 -193.6830034161 0.430E-03 1.4620296099 0.0405940642 4331.0310 + 69 -193.6829283188 0.431E-03 1.4613336482 0.0405861360 4394.4326 + 70 -193.6829446987 0.425E-03 1.4614252467 0.0405883381 4482.9752 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 26.124592 GB ] [ VIRT MEM : 30.848583 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8118.979126 s ] [ CPU TIME: 574514.012174 s ] <<<<< .. + +* Number of generators 327680 + +.. >>>>> [ RES MEM : 26.124592 GB ] [ VIRT MEM : 30.848583 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8118.980233 s ] [ CPU TIME: 574514.091874 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 0.7329960423239092 + +Summary at N_det = 327680 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -193.45618226 +# PT2 -0.22679576 0.00041485 +# rPT2 -0.21794616 0.00039866 +# +# E+PT2 -193.68297802 0.00041485 +# E+rPT2 -193.67412842 0.00039866 +# ============ ============================= + + N_det = 327680 + N_states = 1 + + * State 1 + < S^2 > = 1.541893194912835E-002 + E = -193.456182260982 + Variance = 1.46117412984088 + PT norm = 0.201505698581582 + PT2 = -0.226795763879804 + rPT2 = -0.217946158922093 + E+PT2 = -193.682978024861 +/- 4.148451507701044E-004 + E+rPT2 = -193.674128419904 +/- 3.986578303363635E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015876165 + Ven = -762.937467967719 + Vee = 219.449554977026 + Vecp = 0.000000000000000E+000 + T = 193.141714853546 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2741 -193.71995026 + -0.3356 -193.71905605 + -0.3945 -193.72265265 + -0.4485 -193.72618330 + -0.4951 -193.72960437 + -0.5349 -193.73200605 + -0.5669 -193.73404033 + =========== =================== + +* Number of unique beta determinants 71689 +* Number of unique alpha determinants 71624 + +.. >>>>> [ RES MEM : 25.694843 GB ] [ VIRT MEM : 30.395306 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8181.867699 s ] [ CPU TIME: 578948.828695 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) 1.157960660755634 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -193.4561824366 0.015419 0.103E-01 + 2 -193.5100516775 0.007551 0.425E-03 + 3 -193.5104078294 0.007352 0.246E-04 + 4 -193.5104529027 0.007339 0.579E-06 + 5 -193.5104542787 0.007333 0.331E-07 + 6 -193.5104543498 0.007332 0.154E-08 + 7 -193.5104543530 0.007331 0.596E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 26.191833 GB ] [ VIRT MEM : 31.137985 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8617.455785 s ] [ CPU TIME: 609607.434385 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 25.664555 GB ] [ VIRT MEM : 30.404087 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8617.522060 s ] [ CPU TIME: 609612.193841 s ] <<<<< .. + +* Energy of state 1 -193.5104543529947 +* S^2 of state 1 0.7331473121528368E-02 +* Saved determinants 655360 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 25.586845 GB ] [ VIRT MEM : 30.321354 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8630.640636 s ] [ CPU TIME: 609847.757709 s ] <<<<< .. + +* Number of generators 655360 + +.. >>>>> [ RES MEM : 25.586845 GB ] [ VIRT MEM : 30.321354 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8630.642506 s ] [ CPU TIME: 609847.890567 s ] <<<<< .. + +* Number of selectors 655360 +* Number of comb teeth 100 +* pt2_n_tasks_max 66 +* PT2 Energy denominator -193.5104543529947 + +.. >>>>> [ RES MEM : 25.781799 GB ] [ VIRT MEM : 30.518635 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8631.022607 s ] [ CPU TIME: 609874.821540 s ] <<<<< .. + +* Number of generators 655360 + +.. >>>>> [ RES MEM : 25.781799 GB ] [ VIRT MEM : 30.518635 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8631.024453 s ] [ CPU TIME: 609874.954548 s ] <<<<< .. + +* Number of selectors 655360 +* Number of comb teeth 100 +* pt2_n_tasks_max 66 +* Number of tasks 1415306 +* Number of fragmented tasks 82820 +* Number of threads for PT2 72 +* Memory (Gb) 12.79369328618050 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -193.6845407279 0.312E-03 1.1783353023 0.0296196659 1188.2915 + 4 -193.6859507192 0.156E-02 1.1893661065 0.0298489748 1341.0726 + 5 -193.6850291054 0.165E-02 1.1857344832 0.0296091355 1441.5824 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 27.126610 GB ] [ VIRT MEM : 31.995960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10223.504796 s ] [ CPU TIME: 723945.895355 s ] <<<<< .. + +* Number of generators 655360 + +.. >>>>> [ RES MEM : 27.126610 GB ] [ VIRT MEM : 31.995960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10223.506681 s ] [ CPU TIME: 723946.030961 s ] <<<<< .. + +* Number of selectors 655360 +* 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 0.7941185784386758 + +Summary at N_det = 655360 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -193.51045435 +# PT2 -0.17420400 0.00132266 +# rPT2 -0.16918945 0.00128459 +# +# E+PT2 -193.68465835 0.00132266 +# E+rPT2 -193.67964380 0.00128459 +# ============ ============================= + + N_det = 655360 + N_states = 1 + + * State 1 + < S^2 > = 7.331473121528368E-003 + E = -193.510454352995 + Variance = 1.17950064378450 + PT norm = 0.172158859346056 + PT2 = -0.174203997121139 + rPT2 = -0.169189446467394 + E+PT2 = -193.684658350116 +/- 1.322659071615157E-003 + E+rPT2 = -193.679643799462 +/- 1.284585657561184E-003 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015876165 + Ven = -763.081109769691 + Vee = 219.453538983269 + Vecp = 0.000000000000000E+000 + T = 193.227100557262 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2179 -193.69878258 + -0.2741 -193.70867619 + -0.3356 -193.71215917 + -0.3945 -193.71616080 + -0.4485 -193.71973851 + -0.4951 -193.72302942 + -0.5349 -193.72548598 + =========== =================== + +* Number of unique beta determinants 156117 +* Number of unique alpha determinants 156218 + +.. >>>>> [ RES MEM : 27.424011 GB ] [ VIRT MEM : 32.351501 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10513.551119 s ] [ CPU TIME: 743857.269907 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) 2.367502849549055 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -193.5104543757 0.007331 0.532E-02 + 2 -193.5432924859 0.002293 0.156E-03 + 3 -193.5434538640 0.002250 0.142E-04 + 4 -193.5434764431 0.002246 0.287E-06 + 5 -193.5434770786 0.002249 0.167E-07 + 6 -193.5434771104 0.002249 0.741E-09 + 7 -193.5434771120 0.002249 0.327E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 28.595951 GB ] [ VIRT MEM : 33.930351 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12552.881966 s ] [ CPU TIME: 883718.837522 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 27.541447 GB ] [ VIRT MEM : 32.464031 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12552.992668 s ] [ CPU TIME: 883723.606169 s ] <<<<< .. + +* Energy of state 1 -193.5434771119905 +* S^2 of state 1 0.2248738119035391E-02 +* Saved determinants 1310720 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 27.312965 GB ] [ VIRT MEM : 32.226704 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12578.380502 s ] [ CPU TIME: 884132.527666 s ] <<<<< .. + +* Number of generators 1310720 + +.. >>>>> [ RES MEM : 27.312965 GB ] [ VIRT MEM : 32.226704 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12578.383794 s ] [ CPU TIME: 884132.761206 s ] <<<<< .. + +* Number of selectors 1310720 +* Number of comb teeth 100 +* pt2_n_tasks_max 132 +* PT2 Energy denominator -193.5434771119905 + +.. >>>>> [ RES MEM : 27.664894 GB ] [ VIRT MEM : 32.579742 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12579.254294 s ] [ CPU TIME: 884185.153463 s ] <<<<< .. + +* Number of generators 1310720 + +.. >>>>> [ RES MEM : 27.664894 GB ] [ VIRT MEM : 32.579742 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12579.257539 s ] [ CPU TIME: 884185.386993 s ] <<<<< .. + +* Number of selectors 1310720 +* Number of comb teeth 100 +* pt2_n_tasks_max 132 +* Number of tasks 2708904 +* Number of fragmented tasks 98388 +* Number of threads for PT2 72 +* Memory (Gb) 25.55801015496254 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -193.6907160102 0.344E-02 1.0293345279 0.0243185946 2570.6629 + 4 -193.6909353216 0.232E-02 1.0311404741 0.0243714173 2606.8349 + 5 -193.6908292946 0.176E-02 1.0296629862 0.0243487220 2652.6429 + 6 -193.6926572431 0.239E-02 1.0372947023 0.0247844647 3150.1649 + 7 -193.6923994275 0.202E-02 1.0347698510 0.0247690260 3927.4029 + 8 -193.6920475012 0.174E-02 1.0334202306 0.0246735825 6304.3800 + 18 -193.6924152575 0.903E-03 1.0309902815 0.0248182309 7291.1429 + 21 -193.6919513101 0.819E-03 1.0241749045 0.0248257556 8673.5188 + 30 -193.6919416138 0.674E-03 1.0200693147 0.0248962820 8679.2679 + 31 -193.6919020520 0.653E-03 1.0199030210 0.0248837486 9256.0789 + 36 -193.6917982331 0.582E-03 1.0181682797 0.0248788270 11859.1048 + 50 -193.6913444509 0.484E-03 1.0145790359 0.0248241384 12662.7618 + 53 -193.6910981983 0.456E-03 1.0128386902 0.0247878594 14528.7483 + 58 -193.6908556990 0.434E-03 1.0106495499 0.0247624055 15569.1761 + 67 -193.6907174812 0.417E-03 1.0091624999 0.0247543422 16468.2649 + 69 -193.6906074037 0.413E-03 1.0086438658 0.0247314984 16891.4848 + 71 -193.6905430829 0.409E-03 1.0081272328 0.0247214031 16987.1185 + 81 -193.6905393991 0.379E-03 1.0077927753 0.0247263904 18406.2262 + 89 -193.6905009525 0.346E-03 1.0075182084 0.0247211621 19852.7540 + 97 -193.6903933282 0.333E-03 1.0069517436 0.0247036040 20710.8669 + 110 -193.6901326272 0.319E-03 1.0046567951 0.0246713640 20786.2558 + 111 -193.6901588596 0.318E-03 1.0047600416 0.0246778301 21520.6858 + 113 -193.6901159450 0.313E-03 1.0045717654 0.0246673578 21699.7169 + 114 -193.6901064892 0.311E-03 1.0046965709 0.0246610118 23999.8629 + 125 -193.6900905755 0.297E-03 1.0050903621 0.0246432781 24812.9309 + 137 -193.6899867353 0.286E-03 1.0044539583 0.0246263306 26101.5978 + 138 -193.6900395534 0.289E-03 1.0047079620 0.0246361899 26111.2581 + 149 -193.6899285659 0.270E-03 1.0043246869 0.0246088224 26133.6389 + 151 -193.6898978544 0.267E-03 1.0041471799 0.0246039290 26226.7695 + 152 -193.6898641767 0.267E-03 1.0038773575 0.0245992958 26386.0460 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 24.032124 GB ] [ VIRT MEM : 27.850048 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38973.250406 s ] [ CPU TIME: 2777898.889762 s ] <<<<< .. + +* Number of generators 1310720 + +.. >>>>> [ RES MEM : 24.032124 GB ] [ VIRT MEM : 27.850048 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38973.254140 s ] [ CPU TIME: 2777899.153955 s ] <<<<< .. + +* Number of selectors 1310720 +* 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 0.8275500656073688 + +Summary at N_det = 1310720 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -193.54347711 +# PT2 -0.14638706 0.00026741 +# rPT2 -0.14287250 0.00026099 +# +# E+PT2 -193.68986418 0.00026741 +# E+rPT2 -193.68634961 0.00026099 +# ============ ============================= + + N_det = 1310720 + N_states = 1 + + * State 1 + < S^2 > = 2.248738119035391E-003 + E = -193.543477111991 + Variance = 1.00387735745150 + PT norm = 0.156841626453038 + PT2 = -0.146387064708445 + rPT2 = -0.142872501777194 + E+PT2 = -193.689864176699 +/- 2.674080681503019E-004 + E+rPT2 = -193.686349613768 +/- 2.609879484101441E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015876165 + Ven = -763.179116444860 + Vee = 219.462573392836 + Vecp = 0.000000000000000E+000 + T = 193.283050063869 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1692 -193.72275492 + -0.2179 -193.70769773 + -0.2741 -193.71069719 + -0.3356 -193.71253378 + -0.3945 -193.71534553 + -0.4485 -193.71812716 + -0.4951 -193.72080855 + =========== =================== + +* Number of unique beta determinants 366700 +* Number of unique alpha determinants 365301 + +.. >>>>> [ RES MEM : 24.697243 GB ] [ VIRT MEM : 28.609936 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40061.284195 s ] [ CPU TIME: 2850780.883606 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) 4.953403282910585 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -193.5434771263 0.002249 0.182E-02 + 2 -193.5545522725 0.001414 0.850E-04 + 3 -193.5546645668 0.001414 0.714E-05 + 4 -193.5546861924 0.001489 0.152E-05 + 5 -193.5546887134 0.001507 0.626E-07 + 6 -193.5546888421 0.001505 0.254E-08 + 7 -193.5546888476 0.001505 0.826E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 27.097889 GB ] [ VIRT MEM : 31.825779 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47713.472750 s ] [ CPU TIME: 3363546.227181 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 24.988571 GB ] [ VIRT MEM : 28.894615 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47713.729613 s ] [ CPU TIME: 3363553.044691 s ] <<<<< .. + +* Energy of state 1 -193.5546888475874 +* S^2 of state 1 0.1504950573694084E-02 +* Saved determinants 2621440 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 23.825275 GB ] [ VIRT MEM : 27.624302 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47764.360290 s ] [ CPU TIME: 3364315.770414 s ] <<<<< .. + +* Number of generators 2621434 + +.. >>>>> [ RES MEM : 23.825275 GB ] [ VIRT MEM : 27.624302 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47764.366391 s ] [ CPU TIME: 3364316.196725 s ] <<<<< .. + +* Number of selectors 2621434 +* Number of comb teeth 100 +* pt2_n_tasks_max 263 +* PT2 Energy denominator -193.5546888475874 + +.. >>>>> [ RES MEM : 24.497723 GB ] [ VIRT MEM : 28.297642 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47766.465468 s ] [ CPU TIME: 3364419.710127 s ] <<<<< .. + +* Number of generators 2621434 + +.. >>>>> [ RES MEM : 24.497723 GB ] [ VIRT MEM : 28.297642 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47766.471548 s ] [ CPU TIME: 3364420.147096 s ] <<<<< .. + +* Number of selectors 2621434 +* Number of comb teeth 100 +* pt2_n_tasks_max 263 +* Number of tasks 5042409 +* Number of fragmented tasks 104012 +* Number of threads for PT2 72 +* Memory (Gb) 51.08660695396364 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -193.6904802449 0.289E-02 0.9115833442 0.0233166254 4876.7982 + 4 -193.6903921539 0.188E-02 0.9219251055 0.0230293112 4918.6472 + 5 -193.6922166552 0.241E-02 0.9377219583 0.0232452140 8190.8762 + 12 -193.6915799334 0.106E-02 0.9402923254 0.0229732763 8954.7011 + 13 -193.6910657383 0.107E-02 0.9363255822 0.0229057206 9345.2393 + 14 -193.6912512942 0.101E-02 0.9363470412 0.0229603887 9369.1468 + 15 -193.6910534179 0.958E-03 0.9349424607 0.0229191049 9376.5694 + 16 -193.6913783439 0.954E-03 0.9388218541 0.0229373627 9779.5353 + 17 -193.6913667062 0.895E-03 0.9383970839 0.0229421548 9993.7133 + 18 -193.6912279076 0.855E-03 0.9382768451 0.0229023129 10504.1242 + 19 -193.6915443545 0.869E-03 0.9413226975 0.0229333021 10715.0071 + 20 -193.6917289962 0.845E-03 0.9427256993 0.0229538679 11306.2612 + 22 -193.6918747421 0.862E-03 0.9437538608 0.0229598718 11831.5752 + 23 -193.6917404708 0.835E-03 0.9429784042 0.0229358012 12200.8353 + 24 -193.6916883972 0.800E-03 0.9422459237 0.0229360122 12382.0642 + 25 -193.6915548592 0.779E-03 0.9417845841 0.0229065945 13331.2540 + 27 -193.6916229225 0.727E-03 0.9418272471 0.0229281927 13592.5422 + 28 -193.6915791084 0.702E-03 0.9411161869 0.0229231768 14285.2822 + 29 -193.6914787747 0.684E-03 0.9403106747 0.0229071449 14708.0962 + 30 -193.6915080315 0.662E-03 0.9400097612 0.0229165638 15071.9512 + 31 -193.6915039678 0.640E-03 0.9392417538 0.0229340591 15471.6202 + 32 -193.6915930916 0.626E-03 0.9398687951 0.0229472951 15797.4392 + 33 -193.6915778730 0.607E-03 0.9395104347 0.0229511810 16062.2822 + 34 -193.6914348552 0.606E-03 0.9385243440 0.0229244100 16974.3962 + 35 -193.6914263303 0.588E-03 0.9383430365 0.0229271732 16996.5832 + 36 -193.6913061592 0.584E-03 0.9374125372 0.0229106244 19212.9289 + 42 -193.6911280692 0.542E-03 0.9388416151 0.0228282609 22885.7712 + 53 -193.6911297678 0.460E-03 0.9396919373 0.0228171737 22906.7962 + 54 -193.6911193560 0.452E-03 0.9401492643 0.0228075163 27694.1670 + 68 -193.6912205548 0.420E-03 0.9399146886 0.0228411612 28478.2042 + 73 -193.6912606846 0.392E-03 0.9409512721 0.0228286100 30161.6996 + 80 -193.6913501366 0.387E-03 0.9417102777 0.0228517149 30372.8762 + 82 -193.6913916775 0.378E-03 0.9418804798 0.0228609977 31028.1752 + 84 -193.6913491990 0.374E-03 0.9412850556 0.0228592357 31956.6231 + 86 -193.6912274660 0.375E-03 0.9401376139 0.0228460320 34393.8162 + 91 -193.6913526123 0.362E-03 0.9410168804 0.0228634379 35906.0120 + 96 -193.6913239526 0.358E-03 0.9409313858 0.0228470834 36737.6863 diff --git a/cyclopentadiene/cc-pvtz/slurm-486865.out b/cyclopentadiene/cc-pvtz/slurm-486865.out new file mode 100644 index 0000000..7d16e90 --- /dev/null +++ b/cyclopentadiene/cc-pvtz/slurm-486865.out @@ -0,0 +1,8030 @@ ++ INPUT=cyclopentadiene ++ source /users/p18005/veril/tmpdir/qp2/quantum_package.rc +++ QP_ROOT=/NOT/FOUND +++ case "$(ps -p $$ -ocomm=)" in ++++ ps -p 32570 -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-pvtz +++ 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 32570 -ocomm= ++++ [[ slurm_script == \z\s\h ]] +++ for SCRIPT in '*.rc' +++ source configure.rc ++++ source /tmpdir/veril/qp2/etc/autocomplete.rc ++++++ ps -p 32570 -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 32570 -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/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/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 32570 -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 ++++ true +++ 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 32570 -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=/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=/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 32570 -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 +++++ true ++++ 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=/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 /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:/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:/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:/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=${LD_LIBRARY_PATH}' ++++++ value_1=/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib +++++ [[ -z /usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib ]] +++++ echo /tmpdir/veril/qp2/lib:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib ++++ export LD_LIBRARY_PATH=/tmpdir/veril/qp2/lib:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib ++++ LD_LIBRARY_PATH=/tmpdir/veril/qp2/lib:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib +++++ qp_prepend_export LIBRARY_PATH /tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64 +++++ eval 'value_1=${LIBRARY_PATH}' ++++++ value_1=/usr/local/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/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/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/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/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 32570 -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 32570 -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-pvtz +++ [[ -z /tmpdir/veril/qp2 ]] ++ set -e ++ qp set_file cyclopentadiene ++ case $1 in ++ [[ -d cyclopentadiene ]] ++ ezfio set_file cyclopentadiene ++ case $1 in ++ shift ++ _ezfio_set_file cyclopentadiene ++ _require_first_argument cyclopentadiene ++ [[ -z cyclopentadiene ]] ++ return 0 ++ [[ ! -d cyclopentadiene ]] ++ export EZFIO_FILE=cyclopentadiene ++ EZFIO_FILE=cyclopentadiene ++ _ezfio_info 'Set file cyclopentadiene' ++ : ++ 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 ]] ++ [[ ! -d cyclopentadiene ]] ++ _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 True ++ case $1 in ++ ezfio set determinants read_wf True ++ case $1 in ++ shift ++ _ezfio_set determinants read_wf True ++ _require_ezfio_file ++ [[ -z cyclopentadiene ]] ++ [[ ! -d cyclopentadiene ]] ++ _require_first_argument determinants read_wf True ++ [[ -z determinants ]] ++ return 0 ++ _require_second_argument determinants read_wf True ++ [[ -z read_wf ]] ++ [[ -z True ]] ++ _ezfio_py set determinants read_wf ++ echo True ++ 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 ]] ++ [[ ! -d cyclopentadiene ]] ++ _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 1e7 ++ case $1 in ++ ezfio set determinants n_det_max 1e7 ++ case $1 in ++ shift ++ _ezfio_set determinants n_det_max 1e7 ++ _require_ezfio_file ++ [[ -z cyclopentadiene ]] ++ [[ ! -d cyclopentadiene ]] ++ _require_first_argument determinants n_det_max 1e7 ++ [[ -z determinants ]] ++ return 0 ++ _require_second_argument determinants n_det_max 1e7 ++ [[ -z n_det_max ]] ++ [[ -z 1e7 ]] ++ _ezfio_py set determinants n_det_max ++ echo 1e7 ++ python2 /tmpdir/veril/qp2/external/ezfio/Python/ezfio.py set determinants n_det_max ++ return 0 ++ qp run scf ++ case $1 in ++ which qp_run ++ [[ 0 -eq 0 ]] ++ COMMAND='qp_$@' ++ eval 'qp_$@' cyclopentadiene +++ qp_run scf cyclopentadiene + 0.00 % in 2 seconds +31.96 % in 12 seconds +48.81 % in 22 seconds +59.60 % in 32 seconds +73.00 % in 42 seconds +85.68 % in 52 seconds +97.60 % in 62 seconds + + unset COMMAND ++ qp set_frozen_core ++ case $1 in ++ which qp_set_frozen_core ++ [[ 0 -eq 0 ]] ++ COMMAND='qp_$@' ++ eval 'qp_$@' cyclopentadiene +++ qp_set_frozen_core cyclopentadiene ++ unset COMMAND ++ qp run fci ++ case $1 in ++ which qp_run ++ [[ 0 -eq 0 ]] ++ COMMAND='qp_$@' ++ eval 'qp_$@' cyclopentadiene +++ qp_run fci cyclopentadiene + 0.00 % in 2 seconds +31.62 % in 12 seconds +48.48 % in 22 seconds +59.28 % in 32 seconds +72.26 % in 42 seconds +84.87 % in 52 seconds +96.66 % in 62 seconds + 50.00 % in 14 seconds + 16.67 % in 6 seconds + 9.09 % in 6 seconds + 4.76 % in 6 seconds + 2.44 % in 6 seconds + 1.23 % in 8 seconds + 0.62 % in 9 seconds +45.34 % in 19 seconds + 0.31 % in 9 seconds +21.81 % in 19 seconds +43.61 % in 29 seconds +65.73 % in 39 seconds +90.65 % in 49 seconds + 0.16 % in 10 seconds +10.45 % in 20 seconds +20.75 % in 30 seconds +31.51 % in 40 seconds +42.28 % in 50 seconds +53.67 % in 60 seconds +64.90 % in 70 seconds +75.51 % in 80 seconds +86.74 % in 90 seconds +99.38 % in 100 seconds + 0.08 % in 9 seconds + 4.68 % in 19 seconds + 9.76 % in 29 seconds +14.21 % in 39 seconds +19.36 % in 49 seconds +24.04 % in 59 seconds +30.29 % in 69 seconds + 0.04 % in 10 seconds + 2.11 % in 20 seconds + 4.30 % in 30 seconds + 6.29 % in 40 seconds + 8.55 % in 50 seconds +11.01 % in 60 seconds +13.20 % in 70 seconds +15.62 % in 80 seconds +17.88 % in 90 seconds +19.99 % in 100 seconds +22.76 % in 110 seconds +25.81 % in 120 seconds + 0.02 % in 10 seconds + 0.82 % in 20 seconds + 1.86 % in 30 seconds + 2.91 % in 40 seconds + 3.73 % in 50 seconds + 5.10 % in 60 seconds + 6.17 % in 70 seconds + 7.17 % in 80 seconds + 8.05 % in 90 seconds + 9.31 % in 100 seconds +10.56 % in 110 seconds +11.56 % in 120 seconds +12.36 % in 130 seconds +13.69 % in 140 seconds +14.68 % in 150 seconds +15.91 % in 160 seconds +17.11 % in 170 seconds +18.22 % in 180 seconds +19.47 % in 190 seconds +20.84 % in 200 seconds +22.03 % in 210 seconds +23.18 % in 220 seconds +24.31 % in 230 seconds +25.60 % in 240 seconds +26.44 % in 250 seconds +26.46 % in 279 seconds + 0.01 % in 6 seconds + 0.38 % in 16 seconds + 0.75 % in 26 seconds + 1.34 % in 36 seconds + 1.81 % in 46 seconds + 2.37 % in 56 seconds + 2.97 % in 67 seconds + 3.43 % in 77 seconds + 4.03 % in 88 seconds + 4.63 % in 98 seconds + 5.08 % in 108 seconds + 5.56 % in 118 seconds + 6.21 % in 130 seconds + 6.96 % in 140 seconds + 7.30 % in 150 seconds + 7.98 % in 160 seconds + 8.29 % in 170 seconds + 9.17 % in 180 seconds + 9.40 % in 190 seconds +10.27 % in 201 seconds +10.83 % in 211 seconds +11.42 % in 221 seconds +11.82 % in 231 seconds +12.44 % in 242 seconds +13.23 % in 252 seconds +13.60 % in 262 seconds +14.42 % in 272 seconds + 0.00 % in 6 seconds + 0.20 % in 16 seconds + 0.43 % in 26 seconds + 0.68 % in 37 seconds + 0.87 % in 47 seconds + 1.16 % in 57 seconds + 1.36 % in 67 seconds + 1.75 % in 77 seconds + 1.96 % in 87 seconds + 2.19 % in 97 seconds + 2.52 % in 107 seconds + 2.73 % in 117 seconds + 3.04 % in 127 seconds + 3.29 % in 137 seconds + 3.59 % in 147 seconds + 3.96 % in 158 seconds + 4.15 % in 168 seconds + 4.40 % in 178 seconds + 4.68 % in 188 seconds + 4.96 % in 198 seconds + 5.24 % in 209 seconds + 5.48 % in 219 seconds + 5.80 % in 229 seconds + 6.03 % in 239 seconds + 6.31 % in 249 seconds + 6.65 % in 259 seconds + 6.94 % in 269 seconds + 7.19 % in 280 seconds + 7.42 % in 290 seconds + 7.78 % in 301 seconds + 8.08 % in 311 seconds + 8.17 % in 321 seconds + 8.19 % in 332 seconds + 8.22 % in 344 seconds + 8.24 % in 371 seconds + 0.00 % in 5 seconds + 0.08 % in 15 seconds + 0.18 % in 25 seconds + 0.29 % in 35 seconds + 0.35 % in 45 seconds + 0.49 % in 55 seconds + 0.62 % in 65 seconds + 0.72 % in 75 seconds + 0.89 % in 85 seconds + 1.01 % in 95 seconds + 1.12 % in 106 seconds + 1.25 % in 116 seconds + 1.41 % in 126 seconds + 1.54 % in 137 seconds + 1.71 % in 147 seconds + 1.83 % in 157 seconds + 1.96 % in 167 seconds + 2.10 % in 177 seconds + 2.20 % in 187 seconds + 2.34 % in 197 seconds + 2.45 % in 207 seconds + 2.60 % in 217 seconds + 2.78 % in 227 seconds + 2.87 % in 237 seconds + 3.00 % in 247 seconds + 3.13 % in 257 seconds + 3.25 % in 267 seconds + 3.41 % in 277 seconds + 3.56 % in 287 seconds + 3.66 % in 297 seconds + 3.84 % in 307 seconds + 3.95 % in 318 seconds + 4.07 % in 328 seconds + 4.22 % in 338 seconds + 4.37 % in 348 seconds + 4.57 % in 358 seconds + 4.69 % in 368 seconds + 4.80 % in 378 seconds + 4.92 % in 388 seconds + 4.97 % in 399 seconds + 5.02 % in 412 seconds + 0.00 % in 7 seconds + 0.04 % in 17 seconds + 0.10 % in 27 seconds + 0.16 % in 37 seconds + 0.24 % in 47 seconds + 0.27 % in 61 seconds + 0.33 % in 72 seconds + 0.41 % in 82 seconds + 0.44 % in 92 seconds + 0.50 % in 102 seconds + 0.58 % in 112 seconds + 0.63 % in 122 seconds + 0.69 % in 132 seconds + 0.76 % in 142 seconds + 0.85 % in 152 seconds + 0.91 % in 163 seconds + 0.98 % in 173 seconds + 1.02 % in 183 seconds + 1.09 % in 193 seconds + 1.16 % in 203 seconds + 1.22 % in 213 seconds + 1.28 % in 223 seconds + 1.33 % in 233 seconds + 1.39 % in 244 seconds + 1.49 % in 254 seconds + 1.53 % in 264 seconds + 1.60 % in 276 seconds + 1.67 % in 286 seconds + 1.73 % in 296 seconds + 1.80 % in 306 seconds + 1.87 % in 316 seconds + 1.91 % in 326 seconds + 1.98 % in 336 seconds + 2.07 % in 347 seconds + 2.14 % in 357 seconds + 2.20 % in 367 seconds + 2.25 % in 377 seconds + 2.33 % in 387 seconds + 2.39 % in 397 seconds + 2.48 % in 407 seconds + 2.56 % in 417 seconds + 2.63 % in 427 seconds + 2.72 % in 437 seconds + 2.82 % in 447 seconds + 2.86 % in 457 seconds + 2.94 % in 468 seconds + 3.02 % in 479 seconds + 3.10 % in 489 seconds + 3.17 % in 499 seconds + 3.24 % in 509 seconds + 3.33 % in 519 seconds + 3.41 % in 529 seconds + 3.49 % in 539 seconds + 3.57 % in 549 seconds + 3.63 % in 559 seconds + 3.68 % in 569 seconds + 3.76 % in 579 seconds + 3.85 % in 589 seconds + 3.91 % in 600 seconds + 4.01 % in 611 seconds + 4.08 % in 621 seconds + 4.17 % in 631 seconds + 4.27 % in 641 seconds + 4.34 % in 651 seconds + 4.42 % in 661 seconds + 4.49 % in 671 seconds + 4.55 % in 681 seconds + 4.58 % in 692 seconds + 4.62 % in 702 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