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Date: 04/11/2020 09:57:07
===============
Quantum Package
===============
Git Commit: Fix space in size for EZFIO.cfg
Git Date : Fri Oct 16 14:24:01 2020 +0200
Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
EZFIO Dir : pyrazine
Task server running : tcp://172.28.0.244:41279
* mo_num 104
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.010880 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.056174 s ] [ CPU TIME: 3.574469 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.010880 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.080940 s ] [ CPU TIME: 5.133872 s ] <<<<< ..
* N_int 2
MO map initialized: 14908530
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.011078 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.084809 s ] [ CPU TIME: 5.379806 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011078 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.086774 s ] [ CPU TIME: 5.507011 s ] <<<<< ..
AO map initialized : 18638565
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.011421 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.103045 s ] [ CPU TIME: 6.557151 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011459 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.106570 s ] [ CPU TIME: 6.783387 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.011494 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.111535 s ] [ CPU TIME: 7.075496 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.011547 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.115850 s ] [ CPU TIME: 7.315095 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.011715 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.120875 s ] [ CPU TIME: 7.648024 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.011715 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.122235 s ] [ CPU TIME: 7.740882 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.013195 GB ] [ VIRT MEM : 5.010498 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.231427 s ] [ CPU TIME: 13.845067 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.013336 GB ] [ VIRT MEM : 5.010498 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.234493 s ] [ CPU TIME: 14.048113 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.013355 GB ] [ VIRT MEM : 5.010498 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.237152 s ] [ CPU TIME: 14.224022 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.013367 GB ] [ VIRT MEM : 5.010498 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.239486 s ] [ CPU TIME: 14.378498 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 1.128146 0.695926
C 6.000000 0.000000 -1.128146 0.695926
C 6.000000 0.000000 1.128146 -0.695926
C 6.000000 0.000000 -1.128146 -0.695926
N 7.000000 0.000000 0.000000 1.410893
N 7.000000 0.000000 0.000000 -1.410893
H 1.000000 0.000000 2.057184 1.244806
H 1.000000 0.000000 -2.057184 1.244806
H 1.000000 0.000000 2.057184 -1.244806
H 1.000000 0.000000 -2.057184 -1.244806
================ ============ ============ ============ ============
Sorting the map
AO integrals provided:
Size of AO map : 112.418842315674 MB
Number of AO integrals : 9711827
cpu time : 357.321491000000 s
wall time : 5.74558591842651 s ( x 62.1906096389654 )
AO -> MO integrals transformation
---------------------------------
Read mo_coef
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.128101 GB ] [ VIRT MEM : 5.191452 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.896898 s ] [ CPU TIME: 365.587020 s ] <<<<< ..
Buffers : 39.22267 MB / core
10.90909 % in 5.52679395675659 s 281.758228302002 MB
99.09091 % in 7.08428502082825 s 282.761016845703 MB
Molecular integrals provided:
Size of MO map 282.761016845703 MB
Number of MO integrals: 14902259
cpu time : 481.633108000000 s
wall time : 8.29523301124573 s ( x 58.0614320715352 )
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.923546 GB ] [ VIRT MEM : 6.073826 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.165955 s ] [ CPU TIME: 846.884176 s ] <<<<< ..
* mo_label Canonical
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.923546 GB ] [ VIRT MEM : 6.073826 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.192915 s ] [ CPU TIME: 848.794222 s ] <<<<< ..
* Number of determinants 1
* Dimension of the psi arrays 100000
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.923546 GB ] [ VIRT MEM : 6.073826 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.202868 s ] [ CPU TIME: 849.500032 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.923546 GB ] [ VIRT MEM : 6.073826 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.203601 s ] [ CPU TIME: 849.552486 s ] <<<<< ..
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 0.926525 GB ] [ VIRT MEM : 6.076813 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.220955 s ] [ CPU TIME: 850.787542 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.926708 GB ] [ VIRT MEM : 6.076813 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.261751 s ] [ CPU TIME: 853.651565 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 0.926708 GB ] [ VIRT MEM : 6.076813 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.262509 s ] [ CPU TIME: 853.705866 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.926926 GB ] [ VIRT MEM : 6.079800 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.263357 s ] [ CPU TIME: 853.766398 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 0.943935 GB ] [ VIRT MEM : 6.103260 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.266491 s ] [ CPU TIME: 853.985362 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.943935 GB ] [ VIRT MEM : 6.103260 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.267302 s ] [ CPU TIME: 854.043402 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 0.943935 GB ] [ VIRT MEM : 6.103260 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.289725 s ] [ CPU TIME: 855.632078 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 0.943935 GB ] [ VIRT MEM : 6.103260 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.290458 s ] [ CPU TIME: 855.684549 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 1.949863 GB ] [ VIRT MEM : 7.995846 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.989947 s ] [ CPU TIME: 896.052712 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 1.949863 GB ] [ VIRT MEM : 7.995846 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.009265 s ] [ CPU TIME: 896.532000 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.954254 GB ] [ VIRT MEM : 8.062065 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.053133 s ] [ CPU TIME: 899.391472 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.954254 GB ] [ VIRT MEM : 8.062065 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.054548 s ] [ CPU TIME: 899.488198 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 1.954880 GB ] [ VIRT MEM : 8.062065 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.080472 s ] [ CPU TIME: 900.750929 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.954880 GB ] [ VIRT MEM : 8.062065 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.093847 s ] [ CPU TIME: 901.697556 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 1.955063 GB ] [ VIRT MEM : 8.062065 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.109743 s ] [ CPU TIME: 902.822311 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.955063 GB ] [ VIRT MEM : 8.062065 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.110569 s ] [ CPU TIME: 902.880723 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.955063 GB ] [ VIRT MEM : 8.062065 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.129776 s ] [ CPU TIME: 904.240377 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 1.955063 GB ] [ VIRT MEM : 8.062065 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.130603 s ] [ CPU TIME: 904.298881 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.955063 GB ] [ VIRT MEM : 8.062065 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.130952 s ] [ CPU TIME: 904.323925 s ] <<<<< ..
* Nuclear repulsion energy 209.0820443771775
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 1.955063 GB ] [ VIRT MEM : 8.062065 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.144621 s ] [ CPU TIME: 905.291369 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.960167 GB ] [ VIRT MEM : 8.065052 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.154302 s ] [ CPU TIME: 905.975924 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 1.960167 GB ] [ VIRT MEM : 8.065052 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.155090 s ] [ CPU TIME: 906.031534 s ] <<<<< ..
* Target maximum memory (GB) 2000
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.960167 GB ] [ VIRT MEM : 8.065052 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.170330 s ] [ CPU TIME: 907.110536 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.961281 GB ] [ VIRT MEM : 8.065052 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.213857 s ] [ CPU TIME: 910.185071 s ] <<<<< ..
* Energy of state 1 -262.2894549483527
* 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 : 1.962002 GB ] [ VIRT MEM : 8.068302 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.275859 s ] [ CPU TIME: 914.523823 s ] <<<<< ..
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 1.962002 GB ] [ VIRT MEM : 8.068302 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.276754 s ] [ CPU TIME: 914.587334 s ] <<<<< ..
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 1.962212 GB ] [ VIRT MEM : 8.071289 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.279093 s ] [ CPU TIME: 914.747954 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.962212 GB ] [ VIRT MEM : 8.071289 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.279557 s ] [ CPU TIME: 914.781521 s ] <<<<< ..
* Number of generators 1
.. >>>>> [ RES MEM : 1.962212 GB ] [ VIRT MEM : 8.071289 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.279926 s ] [ CPU TIME: 914.807883 s ] <<<<< ..
* Number of selectors 1
* Number of comb teeth 1
* Number of core MOs 6
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.2894549483527
* Estimated memory/thread (Gb) 0.1490116119384766E-06
* Number of virtual MOs 0
* Number of active MOs 98
Active MOs:
7 8 9 10 11 12
13 14 15 16 17 18
19 20 21 22 23 24
25 26 27 28 29 30
31 32 33 34 35 36
37 38 39 40 41 42
43 44 45 46 47 48
49 50 51 52 53 54
55 56 57 58 59 60
61 62 63 64 65 66
67 68 69 70 71 72
73 74 75 76 77 78
79 80 81 82 83 84
85 86 87 88 89 90
91 92 93 94 95 96
97 98 99 100 101 102
103 104
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 1.964600 GB ] [ VIRT MEM : 8.082939 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.337425 s ] [ CPU TIME: 918.118496 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 1.964844 GB ] [ VIRT MEM : 8.082939 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.162946 s ] [ CPU TIME: 930.615674 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.964844 GB ] [ VIRT MEM : 8.082939 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.169747 s ] [ CPU TIME: 931.076623 s ] <<<<< ..
* Number of generators 1
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Saved determinants 5
* Number of unique beta determinants 3
* Number of unique alpha determinants 4
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.964897 GB ] [ VIRT MEM : 8.082943 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.210961 s ] [ CPU TIME: 933.955339 s ] <<<<< ..
* Number of selectors 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8927502465468248E-10
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.28945495
# PT2 -1.29613790 0.00000000
# rPT2 -0.55713221 0.00000000
#
# E+PT2 -263.58559285 0.00000000
# E+rPT2 -262.84658716 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -262.289454948353
Variance = 2.85367563692154
PT norm = 1.15171430309419
PT2 = -1.29613790260476
rPT2 = -0.557132206808726
E+PT2 = -263.585592850957 +/- 0.000000000000000E+000
E+rPT2 = -262.846587155161 +/- 0.000000000000000E+000
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.964897 GB ] [ VIRT MEM : 8.082943 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.212929 s ] [ CPU TIME: 934.094528 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 = 209.082044377177
Ven = -1031.18321124139
Vee = 297.412714093974
Vecp = 0.000000000000000E+000
T = 262.398997821891
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.965305 GB ] [ VIRT MEM : 8.082943 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.243330 s ] [ CPU TIME: 936.231376 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.965305 GB ] [ VIRT MEM : 8.082943 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.246809 s ] [ CPU TIME: 936.469185 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.965305 GB ] [ VIRT MEM : 8.082943 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.250242 s ] [ CPU TIME: 936.704582 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.965542 GB ] [ VIRT MEM : 8.082943 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.274904 s ] [ CPU TIME: 938.412242 s ] <<<<< ..
* Energy of state 1 -262.3907610883950
* S^2 of state 1 0.1771942394130729E-01
* Saved determinants 5
--------------------------------------------------------------------------------
* Number of unique beta determinants 3
* Number of unique alpha determinants 4
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.965714 GB ] [ VIRT MEM : 8.082943 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.324446 s ] [ CPU TIME: 941.878057 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 1.965714 GB ] [ VIRT MEM : 8.082943 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.324813 s ] [ CPU TIME: 941.904424 s ] <<<<< ..
* Number of selectors 5
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.3907610883950
.. >>>>> [ RES MEM : 1.969234 GB ] [ VIRT MEM : 8.086853 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.331732 s ] [ CPU TIME: 942.393706 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 1.969234 GB ] [ VIRT MEM : 8.086853 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.332105 s ] [ CPU TIME: 942.419938 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) 0.5893142335116864E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
4 -263.3875442904 0.00 2.7203208572 0.4969933348 0.5704
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.972019 GB ] [ VIRT MEM : 8.089123 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.921635 s ] [ CPU TIME: 959.036890 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 1.972019 GB ] [ VIRT MEM : 8.089123 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.922002 s ] [ CPU TIME: 959.063166 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 0.1320529627696810
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.39076109
# PT2 -0.99678320 0.00000000
# rPT2 -0.66585681 0.00000000
#
# E+PT2 -263.38754429 0.00000000
# E+rPT2 -263.05661790 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 1.771942394130729E-002
E = -262.390761088395
Variance = 2.72032085721712
PT norm = 0.704977542035801
PT2 = -0.996783202009041
rPT2 = -0.665856807010411
E+PT2 = -263.387544290404 +/- 0.000000000000000E+000
E+rPT2 = -263.056617895405 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 209.082044377177
Ven = -1030.99000511285
Vee = 297.154594778295
Vecp = 0.000000000000000E+000
T = 262.362604868983
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5571 -261.77033680
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.972042 GB ] [ VIRT MEM : 8.089123 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.964493 s ] [ CPU TIME: 961.982565 s ] <<<<< ..
* Energy of state 1 -262.4106944702531
* S^2 of state 1 0.2176200865344420E-01
* Saved determinants 10
--------------------------------------------------------------------------------
* Number of unique beta determinants 5
* Number of unique alpha determinants 6
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.972210 GB ] [ VIRT MEM : 8.089123 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.013496 s ] [ CPU TIME: 965.360752 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 1.972210 GB ] [ VIRT MEM : 8.089123 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.013865 s ] [ CPU TIME: 965.386872 s ] <<<<< ..
* Number of selectors 10
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.4106944702531
.. >>>>> [ RES MEM : 1.972210 GB ] [ VIRT MEM : 8.089123 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.018219 s ] [ CPU TIME: 965.690197 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 1.972210 GB ] [ VIRT MEM : 8.089123 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.018584 s ] [ CPU TIME: 965.716059 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) 0.5947294458746910E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
9 -263.3591679812 0.00 2.6877792269 0.4293820188 0.5765
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.972565 GB ] [ VIRT MEM : 8.089123 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.613666 s ] [ CPU TIME: 984.257984 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 1.972565 GB ] [ VIRT MEM : 8.089123 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.614036 s ] [ CPU TIME: 984.285216 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 0.1544856986306032
Summary at N_det = 10
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.41069447
# PT2 -0.94847351 0.00000000
# rPT2 -0.66355495 0.00000000
#
# E+PT2 -263.35916798 0.00000000
# E+rPT2 -263.07424942 0.00000000
# ============ =============================
N_det = 10
N_states = 1
* State 1
< S^2 > = 2.176200865344420E-002
E = -262.410694470253
Variance = 2.68777922691400
PT norm = 0.655272476753393
PT2 = -0.948473510951406
rPT2 = -0.663554947860586
E+PT2 = -263.359167981205 +/- 0.000000000000000E+000
E+rPT2 = -263.074249418114 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 209.082044377177
Ven = -1030.80729888195
Vee = 296.968534310079
Vecp = 0.000000000000000E+000
T = 262.346025724445
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6659 -268.15687323
-0.5571 -261.71525722
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.972607 GB ] [ VIRT MEM : 8.089123 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.656353 s ] [ CPU TIME: 987.267015 s ] <<<<< ..
* Energy of state 1 -262.4320016416361
* S^2 of state 1 0.1957699480048534E-01
* Saved determinants 20
--------------------------------------------------------------------------------
* Number of unique beta determinants 11
* Number of unique alpha determinants 11
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.972702 GB ] [ VIRT MEM : 8.089123 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.745760 s ] [ CPU TIME: 993.529600 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 1.972702 GB ] [ VIRT MEM : 8.089123 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.746141 s ] [ CPU TIME: 993.557192 s ] <<<<< ..
* Number of selectors 20
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.4320016416361
.. >>>>> [ RES MEM : 1.972702 GB ] [ VIRT MEM : 8.089123 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.750435 s ] [ CPU TIME: 993.865121 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 1.972702 GB ] [ VIRT MEM : 8.089123 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.750802 s ] [ CPU TIME: 993.891834 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) 0.6055598706007003E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
19 -263.3346488477 0.00 2.6535161840 0.3820935253 0.6250
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.973045 GB ] [ VIRT MEM : 8.089123 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.395160 s ] [ CPU TIME: 1017.802682 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 1.973045 GB ] [ VIRT MEM : 8.089123 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.395537 s ] [ CPU TIME: 1017.828103 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 0.1791579667587181
Summary at N_det = 20
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.43200164
# PT2 -0.90264721 0.00000000
# rPT2 -0.65310139 0.00000000
#
# E+PT2 -263.33464885 0.00000000
# E+rPT2 -263.08510303 0.00000000
# ============ =============================
N_det = 20
N_states = 1
* State 1
< S^2 > = 1.957699480048534E-002
E = -262.432001641636
Variance = 2.65351618403577
PT norm = 0.618137141195224
PT2 = -0.902647206107477
rPT2 = -0.653101392610327
E+PT2 = -263.334648847744 +/- 0.000000000000000E+000
E+rPT2 = -263.085103034246 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 209.082044377177
Ven = -1030.97470830946
Vee = 297.084693029083
Vecp = 0.000000000000000E+000
T = 262.375969261566
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6636 -263.76319882
-0.6659 -264.30508219
-0.5571 -261.66471993
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.973789 GB ] [ VIRT MEM : 8.089123 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.882305 s ] [ CPU TIME: 1033.976170 s ] <<<<< ..
* Energy of state 1 -262.4477315455749
* S^2 of state 1 0.2041686214146195E-01
* Saved determinants 40
--------------------------------------------------------------------------------
* Number of unique beta determinants 20
* Number of unique alpha determinants 20
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.973881 GB ] [ VIRT MEM : 8.089123 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.953404 s ] [ CPU TIME: 1038.942248 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 1.973881 GB ] [ VIRT MEM : 8.089123 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.953770 s ] [ CPU TIME: 1038.969133 s ] <<<<< ..
* Number of selectors 40
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.4477315455749
.. >>>>> [ RES MEM : 1.973881 GB ] [ VIRT MEM : 8.089123 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.959101 s ] [ CPU TIME: 1039.350706 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 1.973881 GB ] [ VIRT MEM : 8.089123 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.959466 s ] [ CPU TIME: 1039.377880 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) 0.6272207200527191E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
37 -263.3208421432 0.00 2.6298274273 0.3530876038 0.8102
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.974556 GB ] [ VIRT MEM : 8.089264 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.787561 s ] [ CPU TIME: 1078.440093 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 1.974556 GB ] [ VIRT MEM : 8.089264 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.787932 s ] [ CPU TIME: 1078.465863 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 0.1969718377663513
Summary at N_det = 40
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.44773155
# PT2 -0.87311060 0.00000000
# rPT2 -0.64527278 0.00000000
#
# E+PT2 -263.32084214 0.00000000
# E+rPT2 -263.09300432 0.00000000
# ============ =============================
N_det = 40
N_states = 1
* State 1
< S^2 > = 2.041686214146195E-002
E = -262.447731545575
Variance = 2.62982742726888
PT norm = 0.594211749964660
PT2 = -0.873110597587300
rPT2 = -0.645272778449676
E+PT2 = -263.320842143162 +/- 0.000000000000000E+000
E+rPT2 = -263.093004324025 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 209.082044377177
Ven = -1031.13212253690
Vee = 297.166903404325
Vecp = 0.000000000000000E+000
T = 262.435443209826
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6531 -263.74426738
-0.6636 -263.75544693
-0.6659 -264.07844745
-0.5571 -261.64035549
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.975258 GB ] [ VIRT MEM : 8.101147 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.849177 s ] [ CPU TIME: 1082.633492 s ] <<<<< ..
* Energy of state 1 -262.4640556755687
* S^2 of state 1 0.1704056238390021E-01
* Saved determinants 80
--------------------------------------------------------------------------------
* Number of unique beta determinants 37
* Number of unique alpha determinants 38
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.975430 GB ] [ VIRT MEM : 8.101147 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.913217 s ] [ CPU TIME: 1087.069119 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 1.975430 GB ] [ VIRT MEM : 8.101147 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.913585 s ] [ CPU TIME: 1087.095532 s ] <<<<< ..
* Number of selectors 80
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.4640556755687
.. >>>>> [ RES MEM : 1.975430 GB ] [ VIRT MEM : 8.101147 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.918253 s ] [ CPU TIME: 1087.425412 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 1.975430 GB ] [ VIRT MEM : 8.101147 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.918616 s ] [ CPU TIME: 1087.451531 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) 0.6705424189567566E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.2211239377 0.100 2.6171243410 0.2633384359 1.2030
76 -263.3092348865 0.00 2.6027310623 0.3274540180 1.3724
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.976448 GB ] [ VIRT MEM : 8.101147 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.306925 s ] [ CPU TIME: 1167.633799 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 1.976448 GB ] [ VIRT MEM : 8.101147 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.307295 s ] [ CPU TIME: 1167.658631 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 0.2152130107159178
Summary at N_det = 80
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.46405568
# PT2 -0.84517921 0.00000000
# rPT2 -0.63669189 0.00000000
#
# E+PT2 -263.30923489 0.00000000
# E+rPT2 -263.10074757 0.00000000
# ============ =============================
N_det = 80
N_states = 1
* State 1
< S^2 > = 1.704056238390021E-002
E = -262.464055675569
Variance = 2.60273106229824
PT norm = 0.572235981086306
PT2 = -0.845179210923676
rPT2 = -0.636691892473494
E+PT2 = -263.309234886492 +/- 0.000000000000000E+000
E+rPT2 = -263.100747568042 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 209.082044377177
Ven = -1031.37271685378
Vee = 297.263638314018
Vecp = 0.000000000000000E+000
T = 262.562978487017
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6453 -263.67528739
-0.6531 -263.70737912
-0.6636 -263.73124603
-0.6659 -263.94762124
-0.5571 -261.65338735
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.977409 GB ] [ VIRT MEM : 8.101215 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.358779 s ] [ CPU TIME: 1171.093823 s ] <<<<< ..
* Energy of state 1 -262.4830462941887
* S^2 of state 1 0.2339605258665793E-01
* Saved determinants 160
--------------------------------------------------------------------------------
* Number of unique beta determinants 65
* Number of unique alpha determinants 66
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.977463 GB ] [ VIRT MEM : 8.101215 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.415735 s ] [ CPU TIME: 1175.059184 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 1.977463 GB ] [ VIRT MEM : 8.101215 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.416117 s ] [ CPU TIME: 1175.086598 s ] <<<<< ..
* Number of selectors 160
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.4830462941887
.. >>>>> [ RES MEM : 1.977463 GB ] [ VIRT MEM : 8.101215 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.421047 s ] [ CPU TIME: 1175.440779 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 1.977463 GB ] [ VIRT MEM : 8.101215 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.421423 s ] [ CPU TIME: 1175.468156 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) 0.7571858167648315E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.1854856167 0.131 2.6173624252 0.2327425009 1.4516
154 -263.2977832771 0.00 2.5633340186 0.3059731488 2.0551
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.977596 GB ] [ VIRT MEM : 8.116901 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.491834 s ] [ CPU TIME: 1305.591233 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 1.977596 GB ] [ VIRT MEM : 8.116901 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.492226 s ] [ CPU TIME: 1305.615647 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 0.2368247277879100
Summary at N_det = 160
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.48304629
# PT2 -0.81473698 0.00000000
# rPT2 -0.62385431 0.00000000
#
# E+PT2 -263.29778328 0.00000000
# E+rPT2 -263.10690061 0.00000000
# ============ =============================
N_det = 160
N_states = 1
* State 1
< S^2 > = 2.339605258665793E-002
E = -262.483046294189
Variance = 2.56333401858305
PT norm = 0.553148396758088
PT2 = -0.814736982879761
rPT2 = -0.623854314007834
E+PT2 = -263.297783277068 +/- 0.000000000000000E+000
E+rPT2 = -263.106900608196 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 209.082044377177
Ven = -1031.52783322940
Vee = 297.331835294710
Vecp = 0.000000000000000E+000
T = 262.630907263326
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6367 -263.40591344
-0.6453 -263.50394226
-0.6531 -263.57175543
-0.6636 -263.63046219
-0.6659 -263.78253989
-0.5571 -261.74530618
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.984844 GB ] [ VIRT MEM : 8.117062 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.610503 s ] [ CPU TIME: 1313.606820 s ] <<<<< ..
* Energy of state 1 -262.5061515227665
* S^2 of state 1 0.3158074550399295E-01
* Saved determinants 320
--------------------------------------------------------------------------------
* Number of unique beta determinants 115
* Number of unique alpha determinants 115
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.985008 GB ] [ VIRT MEM : 8.117062 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.691426 s ] [ CPU TIME: 1319.083109 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 1.985008 GB ] [ VIRT MEM : 8.117062 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.691797 s ] [ CPU TIME: 1319.109834 s ] <<<<< ..
* Number of selectors 320
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.5061515227665
.. >>>>> [ RES MEM : 1.985008 GB ] [ VIRT MEM : 8.117062 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.696324 s ] [ CPU TIME: 1319.429737 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 1.985008 GB ] [ VIRT MEM : 8.117062 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.696692 s ] [ CPU TIME: 1319.456208 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) 0.9304726123809814E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.1423168996 0.168 2.3258027880 0.2145566798 1.8168
210 -263.2794185910 0.403E-02 2.4927185969 0.2811478988 2.8888
313 -263.2871675393 0.00 2.5145847191 0.2843944806 3.6808
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.985126 GB ] [ VIRT MEM : 8.117062 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.399963 s ] [ CPU TIME: 1569.317546 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 1.985126 GB ] [ VIRT MEM : 8.117062 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.400290 s ] [ CPU TIME: 1569.337879 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 0.2627333153512422
Summary at N_det = 320
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.50615152
# PT2 -0.78101602 0.00000000
# rPT2 -0.60808111 0.00000000
#
# E+PT2 -263.28716754 0.00000000
# E+rPT2 -263.11423263 0.00000000
# ============ =============================
N_det = 320
N_states = 1
* State 1
< S^2 > = 3.158074550399295E-002
E = -262.506151522767
Variance = 2.51458471907464
PT norm = 0.533286490144340
PT2 = -0.781016016518462
rPT2 = -0.608081106181312
E+PT2 = -263.287167539285 +/- 0.000000000000000E+000
E+rPT2 = -263.114232628948 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 209.082044377177
Ven = -1031.66589636471
Vee = 297.385739134932
Vecp = 0.000000000000000E+000
T = 262.691961329833
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6239 -263.39689316
-0.6367 -263.40072045
-0.6453 -263.44993708
-0.6531 -263.49848406
-0.6636 -263.55091814
-0.6659 -263.65839868
-0.5571 -261.95476166
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.997250 GB ] [ VIRT MEM : 8.244759 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.602902 s ] [ CPU TIME: 1583.556856 s ] <<<<< ..
* Energy of state 1 -262.5371673648240
* S^2 of state 1 0.3803831050267333E-01
* Saved determinants 640
--------------------------------------------------------------------------------
* Number of unique beta determinants 195
* Number of unique alpha determinants 194
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.997250 GB ] [ VIRT MEM : 8.244759 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.699897 s ] [ CPU TIME: 1590.053051 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 1.997250 GB ] [ VIRT MEM : 8.244759 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.700276 s ] [ CPU TIME: 1590.080492 s ] <<<<< ..
* Number of selectors 640
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.5371673648240
.. >>>>> [ RES MEM : 1.997250 GB ] [ VIRT MEM : 8.244759 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.705291 s ] [ CPU TIME: 1590.440166 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 1.997250 GB ] [ VIRT MEM : 8.244759 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.705653 s ] [ CPU TIME: 1590.466669 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) 0.1277046203613281E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.1180946384 0.167 2.3743561212 0.1874584545 2.3606
272 -263.2633371462 0.433E-02 2.4081827330 0.2568997982 3.3733
389 -263.2649644580 0.355E-02 2.4195598477 0.2567686709 4.4341
495 -263.2677267450 0.314E-02 2.4247284716 0.2580103744 5.4353
611 -263.2703444515 0.292E-02 2.4298769548 0.2592713952 6.4450
627 -263.2758836281 0.00 2.4460953495 0.2613584507 6.5288
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.998100 GB ] [ VIRT MEM : 8.244759 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34.267934 s ] [ CPU TIME: 2043.894162 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 1.998100 GB ] [ VIRT MEM : 8.244759 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34.268262 s ] [ CPU TIME: 2043.915306 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 0.2972440490964752
Summary at N_det = 640
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.53716736
# PT2 -0.73871626 0.00000000
# rPT2 -0.58565134 0.00000000
#
# E+PT2 -263.27588363 0.00000000
# E+rPT2 -263.12281870 0.00000000
# ============ =============================
N_det = 640
N_states = 1
* State 1
< S^2 > = 3.803831050267333E-002
E = -262.537167364824
Variance = 2.44609534952209
PT norm = 0.511232286409435
PT2 = -0.738716263299489
rPT2 = -0.585651337182237
E+PT2 = -263.275883628123 +/- 0.000000000000000E+000
E+rPT2 = -263.122818702006 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 209.082044377177
Ven = -1031.63823795009
Vee = 297.311270781322
Vecp = 0.000000000000000E+000
T = 262.707755426770
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6081 -263.34700492
-0.6239 -263.36571058
-0.6367 -263.37646305
-0.6453 -263.40670181
-0.6531 -263.44064454
-0.6636 -263.48146644
-0.6659 -263.55594503
=========== ===================
* Number of unique alpha determinants 348
* Number of unique beta determinants 351
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.998192 GB ] [ VIRT MEM : 8.244759 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34.314123 s ] [ CPU TIME: 2046.934402 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 1.998192 GB ] [ VIRT MEM : 8.244759 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34.315075 s ] [ CPU TIME: 2047.000861 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 1.998192 GB ] [ VIRT MEM : 8.244759 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34.316299 s ] [ CPU TIME: 2047.086124 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.998192 GB ] [ VIRT MEM : 8.244759 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34.317034 s ] [ CPU TIME: 2047.137354 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.998192 GB ] [ VIRT MEM : 8.244759 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34.317384 s ] [ CPU TIME: 2047.161606 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) 0.2859026193618774E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -262.5371964728 0.038122 0.205E-01
2 -262.5762888197 0.039517 0.462E-02
3 -262.5774627148 0.038450 0.397E-03
4 -262.5778087904 0.038427 0.765E-04
5 -262.5778780942 0.038939 0.367E-05
6 -262.5778818390 0.038949 0.176E-06
7 -262.5778820258 0.038952 0.117E-07
8 -262.5778820398 0.038955 0.108E-08
9 -262.5778820411 0.038953 0.731E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.001270 GB ] [ VIRT MEM : 8.278389 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34.388220 s ] [ CPU TIME: 2052.111510 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.001270 GB ] [ VIRT MEM : 8.278389 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34.388603 s ] [ CPU TIME: 2052.139492 s ] <<<<< ..
* Energy of state 1 -262.5778820411035
* S^2 of state 1 0.3895342110689106E-01
* Saved determinants 1280
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.001392 GB ] [ VIRT MEM : 8.278389 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34.486324 s ] [ CPU TIME: 2058.026259 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 2.001392 GB ] [ VIRT MEM : 8.278389 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34.486695 s ] [ CPU TIME: 2058.053101 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 58
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.5778820411035
.. >>>>> [ RES MEM : 2.001392 GB ] [ VIRT MEM : 8.278389 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34.497392 s ] [ CPU TIME: 2058.807526 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 2.001392 GB ] [ VIRT MEM : 8.278389 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34.497775 s ] [ CPU TIME: 2058.834942 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 58
* pt2_n_tasks_max 1
* Number of tasks 1280
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1970363259315491E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.2614383126 0.518E-03 2.3522044267 0.2350253084 3.4813
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.008205 GB ] [ VIRT MEM : 8.294014 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.609099 s ] [ CPU TIME: 2341.068347 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 2.008205 GB ] [ VIRT MEM : 8.294014 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.609472 s ] [ CPU TIME: 2341.092471 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 58
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.3426162515505033
Summary at N_det = 1280
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.57788204
# PT2 -0.68344569 0.00048441
# rPT2 -0.55341007 0.00039225
#
# E+PT2 -263.26132773 0.00048441
# E+rPT2 -263.13129211 0.00039225
# ============ =============================
N_det = 1280
N_states = 1
* State 1
< S^2 > = 3.895342110689106E-002
E = -262.577882041103
Variance = 2.35229414053335
PT norm = 0.484738634539315
PT2 = -0.683445687306290
rPT2 = -0.553410069024756
E+PT2 = -263.261327728410 +/- 4.844119447582021E-004
E+rPT2 = -263.131292110128 +/- 3.922454304183969E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.082044377177
Ven = -1031.70926440927
Vee = 297.300637034475
Vecp = 0.000000000000000E+000
T = 262.748700956511
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5857 -263.27673519
-0.6081 -263.30250525
-0.6239 -263.32202353
-0.6367 -263.33601633
-0.6453 -263.35792979
-0.6531 -263.38268686
-0.6636 -263.41343251
=========== ===================
* Number of unique alpha determinants 627
* Number of unique beta determinants 630
.. >>>>> [ RES MEM : 2.008343 GB ] [ VIRT MEM : 8.294014 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.666345 s ] [ CPU TIME: 2344.789852 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) 0.5380775779485703E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -262.5779714798 0.038863 0.236E-01
2 -262.6282729224 0.042414 0.437E-02
3 -262.6295815938 0.041663 0.332E-03
4 -262.6299049550 0.042355 0.764E-04
5 -262.6299782919 0.042778 0.396E-05
6 -262.6299823791 0.042752 0.254E-06
7 -262.6299826408 0.042751 0.198E-07
8 -262.6299826623 0.042746 0.194E-08
9 -262.6299826646 0.042742 0.171E-09
10 -262.6299826647 0.042741 0.124E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.011608 GB ] [ VIRT MEM : 8.449734 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.734330 s ] [ CPU TIME: 2349.580384 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.011608 GB ] [ VIRT MEM : 8.449734 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.734718 s ] [ CPU TIME: 2349.608775 s ] <<<<< ..
* Energy of state 1 -262.6299826647279
* S^2 of state 1 0.4274068788301105E-01
* Saved determinants 2560
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.011894 GB ] [ VIRT MEM : 8.449978 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.874210 s ] [ CPU TIME: 2357.375178 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 2.011894 GB ] [ VIRT MEM : 8.449978 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.874585 s ] [ CPU TIME: 2357.402522 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 77
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.6299826647279
.. >>>>> [ RES MEM : 2.012413 GB ] [ VIRT MEM : 8.449978 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.883509 s ] [ CPU TIME: 2358.041255 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 2.012413 GB ] [ VIRT MEM : 8.449978 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.883879 s ] [ CPU TIME: 2358.068239 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 77
* pt2_n_tasks_max 1
* Number of tasks 2560
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.3356714248657226E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.2450495006 0.101E-02 2.2257777331 0.2432931255 5.4079
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.045074 GB ] [ VIRT MEM : 8.491802 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45.083222 s ] [ CPU TIME: 2784.815061 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 2.045074 GB ] [ VIRT MEM : 8.491802 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45.083624 s ] [ CPU TIME: 2784.841078 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 77
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.4077020758420255
Summary at N_det = 2560
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.62998266
# PT2 -0.61508592 0.00049217
# rPT2 -0.49470893 0.00039585
#
# E+PT2 -263.24506858 0.00049217
# E+rPT2 -263.12469160 0.00039585
# ============ =============================
N_det = 2560
N_states = 1
* State 1
< S^2 > = 4.274068788301105E-002
E = -262.629982664728
Variance = 2.22548686060711
PT norm = 0.493283801443401
PT2 = -0.615085919760498
rPT2 = -0.494708934557586
E+PT2 = -263.245068584488 +/- 4.921737378516685E-004
E+rPT2 = -263.124691599285 +/- 3.958515999921295E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.082044377177
Ven = -1031.67742767000
Vee = 297.207588052384
Vecp = 0.000000000000000E+000
T = 262.757812575715
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5534 -263.06906522
-0.5857 -263.12866094
-0.6081 -263.16884636
-0.6239 -263.19764426
-0.6367 -263.21958719
-0.6453 -263.24138380
-0.6531 -263.26327830
=========== ===================
* Number of unique alpha determinants 1096
* Number of unique beta determinants 1095
.. >>>>> [ RES MEM : 2.045361 GB ] [ VIRT MEM : 8.491802 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45.454430 s ] [ CPU TIME: 2802.213201 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) 0.1015249267220497E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -262.6300540784 0.042809 0.258E-01
2 -262.6917800067 0.050363 0.349E-02
3 -262.6931233332 0.049019 0.298E-03
4 -262.6934570795 0.049612 0.815E-04
5 -262.6935336008 0.049976 0.360E-05
6 -262.6935380799 0.050026 0.158E-06
7 -262.6935382537 0.050044 0.115E-07
8 -262.6935382669 0.050043 0.854E-09
9 -262.6935382680 0.050042 0.539E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.053341 GB ] [ VIRT MEM : 8.669140 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45.543383 s ] [ CPU TIME: 2808.521832 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.053341 GB ] [ VIRT MEM : 8.669140 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45.543777 s ] [ CPU TIME: 2808.550830 s ] <<<<< ..
* Energy of state 1 -262.6935382679685
* S^2 of state 1 0.5004188270398933E-01
* Saved determinants 5120
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.053417 GB ] [ VIRT MEM : 8.669140 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45.729609 s ] [ CPU TIME: 2817.368569 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 2.053417 GB ] [ VIRT MEM : 8.669140 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45.729992 s ] [ CPU TIME: 2817.396428 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 98
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.6935382679685
.. >>>>> [ RES MEM : 2.050941 GB ] [ VIRT MEM : 8.665234 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45.737445 s ] [ CPU TIME: 2817.930796 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 2.050941 GB ] [ VIRT MEM : 8.665234 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45.737823 s ] [ CPU TIME: 2817.958393 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 98
* pt2_n_tasks_max 1
* Number of tasks 5120
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.6129365563392639E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.2344814937 0.858E-03 2.0635247846 0.1899013072 9.2589
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.124901 GB ] [ VIRT MEM : 8.724030 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 55.725546 s ] [ CPU TIME: 3524.502995 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 2.124901 GB ] [ VIRT MEM : 8.724030 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 55.725930 s ] [ CPU TIME: 3524.531345 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 98
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.4708960865035015
Summary at N_det = 5120
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.69353827
# PT2 -0.54012834 0.00053764
# rPT2 -0.45403237 0.00045194
#
# E+PT2 -263.23366661 0.00053764
# E+rPT2 -263.14757064 0.00045194
# ============ =============================
N_det = 5120
N_states = 1
* State 1
< S^2 > = 5.004188270398933E-002
E = -262.693538267969
Variance = 2.06151755995716
PT norm = 0.435459736265294
PT2 = -0.540128339830803
rPT2 = -0.454032369224398
E+PT2 = -263.233666607799 +/- 5.376448276022547E-004
E+rPT2 = -263.147570637193 +/- 4.519447266069435E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.082044377177
Ven = -1031.62861126494
Vee = 297.082119435725
Vecp = 0.000000000000000E+000
T = 262.770909184070
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4947 -263.40294677
-0.5534 -263.20676561
-0.5857 -263.20512875
-0.6081 -263.21596786
-0.6239 -263.22772150
-0.6367 -263.23838385
-0.6453 -263.25069938
=========== ===================
* Number of unique alpha determinants 1878
* Number of unique beta determinants 1880
.. >>>>> [ RES MEM : 2.125652 GB ] [ VIRT MEM : 8.724030 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 55.797403 s ] [ CPU TIME: 3529.614341 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) 0.1925871148705482E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -262.6935565570 0.050039 0.589E-01
2 -262.7653291215 0.045829 0.139E-01
3 -262.7680376493 0.045538 0.285E-03
4 -262.7683643263 0.045911 0.831E-04
5 -262.7684414056 0.046232 0.755E-05
6 -262.7684513077 0.046164 0.261E-06
7 -262.7684516707 0.046159 0.117E-07
8 -262.7684516865 0.046156 0.904E-09
9 -262.7684516875 0.046155 0.878E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.140045 GB ] [ VIRT MEM : 8.952362 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 55.971838 s ] [ CPU TIME: 3542.132092 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.137119 GB ] [ VIRT MEM : 8.947773 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 55.972685 s ] [ CPU TIME: 3542.193386 s ] <<<<< ..
* Energy of state 1 -262.7684516875360
* S^2 of state 1 0.4615524819557651E-01
* Saved determinants 10240
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.137119 GB ] [ VIRT MEM : 8.947773 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 56.309482 s ] [ CPU TIME: 3557.067647 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 2.137119 GB ] [ VIRT MEM : 8.947773 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 56.309881 s ] [ CPU TIME: 3557.096771 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 100
* pt2_n_tasks_max 2
* PT2 Energy denominator -262.7684516875360
.. >>>>> [ RES MEM : 2.132931 GB ] [ VIRT MEM : 8.943184 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 56.319965 s ] [ CPU TIME: 3557.820295 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 2.132931 GB ] [ VIRT MEM : 8.943184 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 56.320373 s ] [ CPU TIME: 3557.849723 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 100
* pt2_n_tasks_max 2
* Number of tasks 10647
* Number of fragmented tasks 407
* Number of threads for PT2 72
* Memory (Gb) 0.1167822659015656
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.2315506398 0.119E-02 1.8804040561 0.1288422554 8.7499
7 -263.2307898249 0.896E-03 1.8750355203 0.1287943209 10.3759
8 -263.2303007321 0.923E-03 1.8730301452 0.1286715673 11.5195
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.280624 GB ] [ VIRT MEM : 9.080292 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 69.318634 s ] [ CPU TIME: 4482.600292 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 2.280624 GB ] [ VIRT MEM : 9.080292 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 69.319004 s ] [ CPU TIME: 4482.628355 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 0.5392930686392285
Summary at N_det = 10240
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.76845169
# PT2 -0.46184904 0.00092297
# rPT2 -0.40919702 0.00081775
#
# E+PT2 -263.23030073 0.00092297
# E+rPT2 -263.17764871 0.00081775
# ============ =============================
N_det = 10240
N_states = 1
* State 1
< S^2 > = 4.615524819557651E-002
E = -262.768451687536
Variance = 1.87303014515950
PT norm = 0.358708192441819
PT2 = -0.461849044566090
rPT2 = -0.409197022355000
E+PT2 = -263.230300732102 +/- 9.229745021295806E-004
E+rPT2 = -263.177648709891 +/- 8.177529485545300E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.082044377177
Ven = -1031.57564311654
Vee = 296.937358135150
Vecp = 0.000000000000000E+000
T = 262.787788916674
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4540 -263.45216109
-0.4947 -263.43068829
-0.5534 -263.30130649
-0.5857 -263.27722352
-0.6081 -263.27294084
-0.6239 -263.27444971
-0.6367 -263.27764309
=========== ===================
* Number of unique alpha determinants 3276
* Number of unique beta determinants 3281
.. >>>>> [ RES MEM : 2.282116 GB ] [ VIRT MEM : 9.080292 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 69.487674 s ] [ CPU TIME: 4494.617457 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) 0.3697780519723892E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -262.7684547524 0.046156 0.269E-01
2 -262.8484107215 0.041632 0.233E-02
3 -262.8496698582 0.040159 0.149E-03
4 -262.8498763676 0.040206 0.559E-04
5 -262.8499170243 0.040303 0.425E-05
6 -262.8499232499 0.040276 0.233E-06
7 -262.8499235907 0.040277 0.140E-07
8 -262.8499236105 0.040277 0.672E-09
9 -262.8499236116 0.040277 0.385E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.307537 GB ] [ VIRT MEM : 9.371521 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 69.926725 s ] [ CPU TIME: 4526.137677 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.298500 GB ] [ VIRT MEM : 9.357651 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 69.928986 s ] [ CPU TIME: 4526.300637 s ] <<<<< ..
* Energy of state 1 -262.8499236115517
* S^2 of state 1 0.4027684025345961E-01
* Saved determinants 20480
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.293922 GB ] [ VIRT MEM : 9.352280 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 70.914615 s ] [ CPU TIME: 4558.550572 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 2.293922 GB ] [ VIRT MEM : 9.352280 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 70.915038 s ] [ CPU TIME: 4558.581406 s ] <<<<< ..
* Number of selectors 20480
* Number of comb teeth 100
* pt2_n_tasks_max 3
* PT2 Energy denominator -262.8499236115517
.. >>>>> [ RES MEM : 2.292030 GB ] [ VIRT MEM : 9.348370 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 70.927027 s ] [ CPU TIME: 4559.441768 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 2.292030 GB ] [ VIRT MEM : 9.348370 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 70.927460 s ] [ CPU TIME: 4559.473127 s ] <<<<< ..
* Number of selectors 20480
* Number of comb teeth 100
* pt2_n_tasks_max 3
* Number of tasks 21524
* Number of fragmented tasks 522
* Number of threads for PT2 72
* Memory (Gb) 0.2277225911617279
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.2261483092 0.123E-02 1.6342890257 0.0969223753 11.2587
7 -263.2262731062 0.536E-03 1.6383244945 0.0967396223 13.3728
8 -263.2265478982 0.494E-03 1.6394436972 0.0968144809 14.4026
9 -263.2265895767 0.500E-03 1.6395755735 0.0968230940 16.2618
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.573166 GB ] [ VIRT MEM : 9.594833 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 87.265913 s ] [ CPU TIME: 5723.991973 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 2.573166 GB ] [ VIRT MEM : 9.594833 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 87.266312 s ] [ CPU TIME: 5724.020531 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 0.6200669673559933
Summary at N_det = 20480
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.84992361
# PT2 -0.37666597 0.00050021
# rPT2 -0.34341542 0.00045605
#
# E+PT2 -263.22658958 0.00050021
# E+rPT2 -263.19333903 0.00045605
# ============ =============================
N_det = 20480
N_states = 1
* State 1
< S^2 > = 4.027684025345961E-002
E = -262.849923611552
Variance = 1.63957557353426
PT norm = 0.311164095001260
PT2 = -0.376665965102853
rPT2 = -0.343415421463297
E+PT2 = -263.226589576655 +/- 5.002112775403258E-004
E+rPT2 = -263.193339033015 +/- 4.560546548194199E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.082044377177
Ven = -1031.51912058630
Vee = 296.782084403015
Vecp = 0.000000000000000E+000
T = 262.805068194553
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4092 -263.27525098
-0.4540 -263.33404283
-0.4947 -263.35723240
-0.5534 -263.30996222
-0.5857 -263.29382894
-0.6081 -263.28888182
-0.6239 -263.28830064
=========== ===================
* Number of unique alpha determinants 5883
* Number of unique beta determinants 5879
.. >>>>> [ RES MEM : 2.575825 GB ] [ VIRT MEM : 9.594833 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 87.467602 s ] [ CPU TIME: 5738.305957 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) 0.7182516157627106E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -262.8499308609 0.040278 0.235E-01
2 -262.9300307411 0.031588 0.160E-02
3 -262.9310398691 0.030384 0.194E-03
4 -262.9312502825 0.030336 0.421E-04
5 -262.9313013665 0.030385 0.777E-05
6 -262.9313120097 0.030366 0.427E-06
7 -262.9313126153 0.030363 0.288E-07
8 -262.9313126550 0.030364 0.229E-08
9 -262.9313126580 0.030364 0.146E-09
10 -262.9313126582 0.030364 0.778E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.616291 GB ] [ VIRT MEM : 9.637680 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 88.944394 s ] [ CPU TIME: 5844.368509 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.596233 GB ] [ VIRT MEM : 9.609840 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 88.947559 s ] [ CPU TIME: 5844.596295 s ] <<<<< ..
* Energy of state 1 -262.9313126582394
* S^2 of state 1 0.3036376753548661E-01
* Saved determinants 40960
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.583282 GB ] [ VIRT MEM : 9.595108 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 89.720837 s ] [ CPU TIME: 5876.123901 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 2.583282 GB ] [ VIRT MEM : 9.595108 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 89.721319 s ] [ CPU TIME: 5876.158797 s ] <<<<< ..
* Number of selectors 40960
* Number of comb teeth 100
* pt2_n_tasks_max 5
* PT2 Energy denominator -262.9313126582394
.. >>>>> [ RES MEM : 2.584118 GB ] [ VIRT MEM : 9.595108 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 89.735426 s ] [ CPU TIME: 5877.171373 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 2.584118 GB ] [ VIRT MEM : 9.595108 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 89.735899 s ] [ CPU TIME: 5877.205789 s ] <<<<< ..
* Number of selectors 40960
* Number of comb teeth 100
* pt2_n_tasks_max 5
* Number of tasks 54920
* Number of fragmented tasks 11857
* Number of threads for PT2 72
* Memory (Gb) 0.4496032416820526
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.2264430142 0.449E-02 1.3926987463 0.0695212509 13.4151
5 -263.2260368341 0.240E-02 1.3964105814 0.0692283082 18.2181
6 -263.2264017605 0.178E-02 1.3985358201 0.0693066987 19.3681
9 -263.2271370584 0.117E-02 1.4033132937 0.0694393573 22.5351
12 -263.2277314154 0.766E-03 1.4052576814 0.0695909915 23.9823
14 -263.2276822594 0.692E-03 1.4042376470 0.0696231419 26.9512
15 -263.2276618260 0.644E-03 1.4036423018 0.0696420888 28.4901
18 -263.2278348565 0.562E-03 1.4047944846 0.0696795098 30.6132
19 -263.2277254007 0.543E-03 1.4045511076 0.0696399199 34.8820
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.834496 GB ] [ VIRT MEM : 9.786705 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 124.840641 s ] [ CPU TIME: 8381.267735 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 2.834496 GB ] [ VIRT MEM : 9.786705 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 124.841117 s ] [ CPU TIME: 8381.301273 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 0.6983986209498115
Summary at N_det = 40960
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.93131266
# PT2 -0.29648232 0.00051767
# rPT2 -0.27718435 0.00048398
#
# E+PT2 -263.22779498 0.00051767
# E+rPT2 -263.20849701 0.00048398
# ============ =============================
N_det = 40960
N_states = 1
* State 1
< S^2 > = 3.036376753548661E-002
E = -262.931312658239
Variance = 1.40560414687435
PT norm = 0.263858708588609
PT2 = -0.296482321629077
rPT2 = -0.277184353840135
E+PT2 = -263.227794979868 +/- 5.176704721496521E-004
E+rPT2 = -263.208497012080 +/- 4.839754172744128E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.082044377177
Ven = -1031.58497605044
Vee = 296.696925932586
Vecp = 0.000000000000000E+000
T = 262.874693082434
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3434 -263.27193483
-0.4092 -263.27337292
-0.4540 -263.30234617
-0.4947 -263.32085329
-0.5534 -263.30154016
-0.5857 -263.29283338
-0.6081 -263.28975100
=========== ===================
* Number of unique alpha determinants 11249
* Number of unique beta determinants 11242
.. >>>>> [ RES MEM : 2.838116 GB ] [ VIRT MEM : 9.786705 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 125.341904 s ] [ CPU TIME: 8417.066756 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) 0.1419984474778175
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -262.9313128305 0.030363 0.189E-01
2 -263.0014772321 0.019180 0.972E-03
3 -263.0023391739 0.018451 0.127E-03
4 -263.0024947169 0.018496 0.253E-04
5 -263.0025363789 0.018550 0.814E-05
6 -263.0025455815 0.018575 0.612E-06
7 -263.0025465090 0.018589 0.378E-07
8 -263.0025465671 0.018592 0.271E-08
9 -263.0025465712 0.018593 0.153E-09
10 -263.0025465715 0.018593 0.895E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.920013 GB ] [ VIRT MEM : 9.885429 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 129.820915 s ] [ CPU TIME: 8738.751994 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.879883 GB ] [ VIRT MEM : 9.829758 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 129.827026 s ] [ CPU TIME: 8739.191375 s ] <<<<< ..
* Energy of state 1 -263.0025465715007
* S^2 of state 1 0.1859337673460081E-01
* Saved determinants 81920
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.849125 GB ] [ VIRT MEM : 9.794563 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 131.239889 s ] [ CPU TIME: 8795.203053 s ] <<<<< ..
* Number of generators 81920
.. >>>>> [ RES MEM : 2.849125 GB ] [ VIRT MEM : 9.794563 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 131.240492 s ] [ CPU TIME: 8795.246524 s ] <<<<< ..
* Number of selectors 81920
* Number of comb teeth 100
* pt2_n_tasks_max 9
* PT2 Energy denominator -263.0025465715007
.. >>>>> [ RES MEM : 2.858494 GB ] [ VIRT MEM : 9.804352 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 131.268663 s ] [ CPU TIME: 8797.269401 s ] <<<<< ..
* Number of generators 81920
.. >>>>> [ RES MEM : 2.858494 GB ] [ VIRT MEM : 9.804352 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 131.269237 s ] [ CPU TIME: 8797.310789 s ] <<<<< ..
* Number of selectors 81920
* Number of comb teeth 100
* pt2_n_tasks_max 9
* Number of tasks 124476
* Number of fragmented tasks 18521
* Number of threads for PT2 72
* Memory (Gb) 0.8933645427227020
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.2357804254 0.116E-02 1.2000142094 0.0502247072 18.3402
4 -263.2345646809 0.156E-02 1.1964123436 0.0498748271 21.3347
5 -263.2343537922 0.132E-02 1.1940805753 0.0498784835 27.5057
7 -263.2339358822 0.942E-03 1.1916754964 0.0498387252 28.7772
8 -263.2331451359 0.117E-02 1.1866902147 0.0497122468 30.5227
9 -263.2338985788 0.117E-02 1.1910711609 0.0498382730 33.8572
10 -263.2340821992 0.106E-02 1.1916178310 0.0498858671 35.4859
12 -263.2345351751 0.996E-03 1.1938225142 0.0499782626 38.7152
13 -263.2345373718 0.889E-03 1.1940796050 0.0499637740 40.3274
14 -263.2346508995 0.830E-03 1.1946230086 0.0499873221 43.7379
15 -263.2346017478 0.744E-03 1.1947612884 0.0499555248 45.5512
17 -263.2346871449 0.698E-03 1.1943007420 0.0499909581 47.1112
18 -263.2345593431 0.670E-03 1.1929578056 0.0499979990 49.4580
19 -263.2344897785 0.585E-03 1.1928049977 0.0499704976 52.1230
20 -263.2345088730 0.555E-03 1.1922841915 0.0499941314 54.8342
21 -263.2345788245 0.532E-03 1.1920618476 0.0500348672 58.2977
23 -263.2345103218 0.487E-03 1.1923432796 0.0500065180 59.5990
24 -263.2346110822 0.461E-03 1.1931382750 0.0500176804 60.8464
25 -263.2346262584 0.443E-03 1.1926907788 0.0500373344 64.2809
26 -263.2345885257 0.427E-03 1.1917467715 0.0500503170 67.8385
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.492023 GB ] [ VIRT MEM : 10.330303 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 200.242579 s ] [ CPU TIME: 13713.789864 s ] <<<<< ..
* Number of generators 81920
.. >>>>> [ RES MEM : 3.492023 GB ] [ VIRT MEM : 10.330303 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 200.243161 s ] [ CPU TIME: 13713.830866 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 0.7634469182180138
Summary at N_det = 81920
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.00254657
# PT2 -0.23200966 0.00039769
# rPT2 -0.22095056 0.00037874
#
# E+PT2 -263.23455624 0.00039769
# E+rPT2 -263.22349713 0.00037874
# ============ =============================
N_det = 81920
N_states = 1
* State 1
< S^2 > = 1.859337673460081E-002
E = -263.002546571501
Variance = 1.19134286166132
PT norm = 0.223723964994804
PT2 = -0.232009664378799
rPT2 = -0.220950556004677
E+PT2 = -263.234556235879 +/- 3.976931865282851E-004
E+rPT2 = -263.223497127505 +/- 3.787365104723883E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.082044377177
Ven = -1031.62233786843
Vee = 296.613333837875
Vecp = 0.000000000000000E+000
T = 262.924413081873
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2772 -263.28243471
-0.3434 -263.27738092
-0.4092 -263.27633538
-0.4540 -263.29293505
-0.4947 -263.30584825
-0.5534 -263.29598121
-0.5857 -263.29083699
=========== ===================
* Number of unique beta determinants 22890
* Number of unique alpha determinants 22856
.. >>>>> [ RES MEM : 3.487148 GB ] [ VIRT MEM : 10.322166 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 201.851474 s ] [ CPU TIME: 13828.891591 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) 0.2850303463637829
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -263.0025472341 0.018592 0.127E-01
2 -263.0529963441 0.008633 0.170E-02
3 -263.0545837946 0.008435 0.297E-03
4 -263.0555408954 0.008852 0.258E-03
5 -263.0558901179 0.009203 0.359E-04
6 -263.0559485274 0.009261 0.183E-05
7 -263.0559519043 0.009280 0.121E-06
8 -263.0559521362 0.009282 0.824E-08
9 -263.0559521510 0.009282 0.641E-09
10 -263.0559521520 0.009281 0.489E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.679195 GB ] [ VIRT MEM : 10.545834 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 216.900508 s ] [ CPU TIME: 14900.003508 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.598789 GB ] [ VIRT MEM : 10.434986 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 216.910820 s ] [ CPU TIME: 14900.744772 s ] <<<<< ..
* Energy of state 1 -263.0559521520220
* S^2 of state 1 0.9281358610189578E-02
* Saved determinants 163840
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.528931 GB ] [ VIRT MEM : 10.361252 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 219.381927 s ] [ CPU TIME: 14971.307396 s ] <<<<< ..
* Number of generators 163840
.. >>>>> [ RES MEM : 3.528931 GB ] [ VIRT MEM : 10.361252 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 219.382715 s ] [ CPU TIME: 14971.363500 s ] <<<<< ..
* Number of selectors 163840
* Number of comb teeth 100
* pt2_n_tasks_max 17
* PT2 Energy denominator -263.0559521520220
.. >>>>> [ RES MEM : 3.543716 GB ] [ VIRT MEM : 10.378780 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 219.441485 s ] [ CPU TIME: 14975.561457 s ] <<<<< ..
* Number of generators 163840
.. >>>>> [ RES MEM : 3.543716 GB ] [ VIRT MEM : 10.378780 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 219.442237 s ] [ CPU TIME: 14975.615849 s ] <<<<< ..
* Number of selectors 163840
* Number of comb teeth 100
* pt2_n_tasks_max 17
* Number of tasks 258044
* Number of fragmented tasks 26600
* Number of threads for PT2 72
* Memory (Gb) 1.780887144804001
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.2465233649 0.299E-02 1.0499440545 0.0381157420 32.2534
4 -263.2470924347 0.194E-02 1.0522451392 0.0382183958 35.3342
5 -263.2461236946 0.183E-02 1.0492176765 0.0379910032 38.3448
6 -263.2463716925 0.150E-02 1.0506083595 0.0380578477 44.4157
7 -263.2470636787 0.131E-02 1.0533041589 0.0382470724 47.6912
8 -263.2471719382 0.113E-02 1.0535156283 0.0382836334 50.6562
9 -263.2469196155 0.111E-02 1.0534339106 0.0381902429 57.1487
11 -263.2467066442 0.912E-03 1.0496179176 0.0382227694 59.9800
12 -263.2460483636 0.107E-02 1.0457078387 0.0380918517 65.7392
14 -263.2460379926 0.126E-02 1.0472054995 0.0380191660 70.4254
15 -263.2459745363 0.117E-02 1.0463319382 0.0380129170 73.1853
17 -263.2460639950 0.102E-02 1.0472459085 0.0380188651 79.8304
19 -263.2460815740 0.939E-03 1.0460781466 0.0380567540 84.1898
20 -263.2460892995 0.941E-03 1.0459532794 0.0380627206 87.3492
21 -263.2460314513 0.896E-03 1.0454256655 0.0380539167 89.7512
22 -263.2460387700 0.854E-03 1.0456543679 0.0380426274 91.4935
23 -263.2458540369 0.837E-03 1.0438784367 0.0380370455 94.6566
24 -263.2458224432 0.801E-03 1.0438380089 0.0380351622 96.3552
25 -263.2457274772 0.774E-03 1.0440240947 0.0379954011 97.6662
26 -263.2457440316 0.744E-03 1.0446285144 0.0379830846 100.9573
27 -263.2459190031 0.719E-03 1.0452646180 0.0380246114 106.6894
28 -263.2461383509 0.728E-03 1.0464844605 0.0380748023 108.8892
29 -263.2461822082 0.703E-03 1.0469767120 0.0380831642 112.1596
30 -263.2461829852 0.679E-03 1.0465840423 0.0380945533 116.2512
32 -263.2459987272 0.650E-03 1.0457654554 0.0380425896 124.9002
34 -263.2459400826 0.690E-03 1.0445723382 0.0380571723 126.4042
35 -263.2459459135 0.670E-03 1.0444252597 0.0380624497 129.9961
36 -263.2458841174 0.654E-03 1.0435479777 0.0380650315 131.6918
37 -263.2457337456 0.653E-03 1.0426725112 0.0380407742 137.3002
40 -263.2456815743 0.587E-03 1.0423410015 0.0380399488 141.6867
41 -263.2455383060 0.590E-03 1.0412423396 0.0380230942 145.6533
42 -263.2453802489 0.597E-03 1.0406471436 0.0379868332 148.2760
43 -263.2454565775 0.588E-03 1.0404488475 0.0380178873 150.3194
45 -263.2454903250 0.562E-03 1.0408293338 0.0380185379 152.6218
47 -263.2453586808 0.544E-03 1.0397806351 0.0380074894 159.1696
48 -263.2453809521 0.533E-03 1.0399525098 0.0380114937 164.7752
52 -263.2455134458 0.513E-03 1.0404234719 0.0380443068 166.9967
53 -263.2455892389 0.509E-03 1.0407608084 0.0380580360 169.4120
54 -263.2456137000 0.500E-03 1.0411514495 0.0380532576 172.1112
55 -263.2455186885 0.489E-03 1.0403910659 0.0380476440 176.2032
56 -263.2454800866 0.482E-03 1.0400770575 0.0380430764 178.0565
58 -263.2455032454 0.466E-03 1.0401591044 0.0380488671 179.4195
59 -263.2453819995 0.474E-03 1.0393863142 0.0380305219 181.1282
61 -263.2454622371 0.462E-03 1.0403687368 0.0380340605 182.7013
62 -263.2454967034 0.448E-03 1.0403496093 0.0380434076 185.5498
63 -263.2455377950 0.443E-03 1.0406971225 0.0380471274 189.7846
65 -263.2455356385 0.429E-03 1.0406336763 0.0380469835 191.1944
68 -263.2455063480 0.411E-03 1.0405245174 0.0380370413 194.7652
69 -263.2454568283 0.410E-03 1.0403064324 0.0380267516 198.9283
71 -263.2454888513 0.406E-03 1.0403494003 0.0380373403 201.6353
74 -263.2454999330 0.391E-03 1.0401489496 0.0380475357 206.3593
75 -263.2455130710 0.386E-03 1.0401858430 0.0380515333 208.4772
77 -263.2455393631 0.377E-03 1.0405382168 0.0380487913 211.8064
78 -263.2455111775 0.374E-03 1.0405266588 0.0380400277 216.7610
80 -263.2455268524 0.366E-03 1.0406078651 0.0380411029 218.6737
83 -263.2455333499 0.344E-03 1.0405846045 0.0380434599 223.5583
85 -263.2455397932 0.336E-03 1.0402946352 0.0380543211 225.6495
86 -263.2455904756 0.336E-03 1.0406029427 0.0380617756 227.1495
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.345615 GB ] [ VIRT MEM : 10.960377 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 447.262179 s ] [ CPU TIME: 31257.493091 s ] <<<<< ..
* Number of generators 163840
.. >>>>> [ RES MEM : 4.345615 GB ] [ VIRT MEM : 10.960377 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 447.262928 s ] [ CPU TIME: 31257.547445 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 0.8075343115742623
Summary at N_det = 163840
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.05595215
# PT2 -0.18963832 0.00033595
# rPT2 -0.18268501 0.00032363
#
# E+PT2 -263.24559048 0.00033595
# E+rPT2 -263.23863716 0.00032363
# ============ =============================
N_det = 163840
N_states = 1
* State 1
< S^2 > = 9.281358610189578E-003
E = -263.055952152022
Variance = 1.04060294273513
PT norm = 0.195094273656147
PT2 = -0.189638323551008
rPT2 = -0.182685007777062
E+PT2 = -263.245590475573 +/- 3.359463592258989E-004
E+rPT2 = -263.238637159799 +/- 3.236284844679681E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.082044377177
Ven = -1031.65090572159
Vee = 296.555738083084
Vecp = 0.000000000000000E+000
T = 262.957171109307
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2210 -263.31091776
-0.2772 -263.29504232
-0.3434 -263.28678323
-0.4092 -263.28338976
-0.4540 -263.29364902
-0.4947 -263.30266309
-0.5534 -263.29603487
=========== ===================
* Number of unique beta determinants 46559
* Number of unique alpha determinants 46522
.. >>>>> [ RES MEM : 4.419476 GB ] [ VIRT MEM : 11.042439 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 451.775660 s ] [ CPU TIME: 31581.388874 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) 0.5722374022006989
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -263.0559522064 0.009281 0.718E-02
2 -263.0862065392 0.003741 0.223E-02
3 -263.0881695545 0.003896 0.513E-03
4 -263.0901772108 0.004387 0.464E-03
5 -263.0910727701 0.004417 0.791E-04
6 -263.0911991164 0.004306 0.796E-05
7 -263.0912147185 0.004227 0.123E-05
8 -263.0912170484 0.004201 0.102E-06
9 -263.0912172663 0.004195 0.997E-08
10 -263.0912172856 0.004193 0.840E-09
11 -263.0912172873 0.004193 0.613E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.683781 GB ] [ VIRT MEM : 11.347828 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 499.101703 s ] [ CPU TIME: 34912.062538 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.361557 GB ] [ VIRT MEM : 10.980141 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 499.141063 s ] [ CPU TIME: 34914.890071 s ] <<<<< ..
* Energy of state 1 -263.0912172872564
* S^2 of state 1 0.4193414239319508E-02
* Saved determinants 327680
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.361633 GB ] [ VIRT MEM : 10.975903 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 503.835291 s ] [ CPU TIME: 35016.301952 s ] <<<<< ..
* Number of generators 327678
.. >>>>> [ RES MEM : 4.361633 GB ] [ VIRT MEM : 10.975903 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 503.836424 s ] [ CPU TIME: 35016.383861 s ] <<<<< ..
* Number of selectors 327678
* Number of comb teeth 100
* pt2_n_tasks_max 33
* PT2 Energy denominator -263.0912172872564
.. >>>>> [ RES MEM : 4.401230 GB ] [ VIRT MEM : 11.015949 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 503.956619 s ] [ CPU TIME: 35025.015777 s ] <<<<< ..
* Number of generators 327678
.. >>>>> [ RES MEM : 4.401230 GB ] [ VIRT MEM : 11.015949 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 503.957729 s ] [ CPU TIME: 35025.095971 s ] <<<<< ..
* Number of selectors 327678
* Number of comb teeth 100
* pt2_n_tasks_max 33
* Number of tasks 516378
* Number of fragmented tasks 37207
* Number of threads for PT2 72
* Memory (Gb) 3.555932294800877
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.2556076203 0.417E-02 0.9607141816 0.0308943287 55.9487
4 -263.2552864675 0.285E-02 0.9588124069 0.0308019576 66.1367
5 -263.2542195749 0.250E-02 0.9440444369 0.0308714051 74.9580
6 -263.2540353256 0.202E-02 0.9421413130 0.0308454542 83.5517
7 -263.2540618983 0.169E-02 0.9407180857 0.0308705779 86.0368
8 -263.2550864635 0.177E-02 0.9470560633 0.0310315507 88.9248
9 -263.2548671182 0.157E-02 0.9474681362 0.0309515257 101.5537
10 -263.2543314448 0.150E-02 0.9437432374 0.0308718839 103.9217
11 -263.2540272246 0.140E-02 0.9413810625 0.0308410474 111.9174
13 -263.2541674908 0.118E-02 0.9417878399 0.0308686980 119.0809
14 -263.2540027733 0.113E-02 0.9414152066 0.0308156614 123.5015
16 -263.2533607675 0.108E-02 0.9392863578 0.0306463810 126.6347
17 -263.2533430028 0.102E-02 0.9391272305 0.0306390496 133.2417
19 -263.2536269216 0.957E-03 0.9410267818 0.0306729324 145.8899
20 -263.2533603524 0.858E-03 0.9394241250 0.0306305694 147.1210
22 -263.2534067136 0.778E-03 0.9405165583 0.0306219518 156.2722
25 -263.2531508217 0.699E-03 0.9394207124 0.0305696081 170.5218
28 -263.2526339865 0.709E-03 0.9355623666 0.0305095620 182.9237
29 -263.2527058069 0.688E-03 0.9360959276 0.0305185216 184.0111
30 -263.2527651318 0.667E-03 0.9363379097 0.0305290924 195.2884
34 -263.2526852311 0.616E-03 0.9356757405 0.0305186675 208.6145
37 -263.2526915618 0.566E-03 0.9351876250 0.0305388462 212.4407
38 -263.2527002171 0.551E-03 0.9357377371 0.0305278156 219.9730
40 -263.2527990635 0.528E-03 0.9364329701 0.0305394919 222.6367
41 -263.2527829069 0.535E-03 0.9361235082 0.0305525537 236.2847
42 -263.2528671844 0.529E-03 0.9368761705 0.0305573287 237.9765
44 -263.2530008479 0.514E-03 0.9372613331 0.0305876566 240.1483
45 -263.2530484035 0.504E-03 0.9376505369 0.0305968440 245.8117
48 -263.2529768954 0.492E-03 0.9370942010 0.0305878676 256.7997
51 -263.2530149744 0.497E-03 0.9371930581 0.0305953307 260.2008
52 -263.2531456635 0.504E-03 0.9378020172 0.0306231094 268.1775
53 -263.2530982946 0.497E-03 0.9379945223 0.0306020858 270.4767
54 -263.2531470309 0.490E-03 0.9381009332 0.0306150917 272.0329
55 -263.2531537776 0.481E-03 0.9379455817 0.0306229521 280.3717
56 -263.2531200823 0.471E-03 0.9376736336 0.0306191801 288.5639
61 -263.2529420357 0.446E-03 0.9363830583 0.0306009953 298.1963
63 -263.2529557030 0.433E-03 0.9360605688 0.0306118012 305.7698
64 -263.2530167626 0.430E-03 0.9365066796 0.0306193279 309.5717
67 -263.2529153740 0.401E-03 0.9358174643 0.0306015066 311.9527
69 -263.2529205285 0.389E-03 0.9358272279 0.0306016174 319.9227
72 -263.2528043349 0.391E-03 0.9346052813 0.0305980865 324.7947
74 -263.2528231842 0.396E-03 0.9346747203 0.0306043555 332.7397
76 -263.2529127971 0.399E-03 0.9350286189 0.0306229087 336.1275
77 -263.2529652773 0.398E-03 0.9353104663 0.0306320611 339.2327
80 -263.2529649447 0.368E-03 0.9353444384 0.0306275200 355.4147
84 -263.2530968516 0.359E-03 0.9364399631 0.0306405061 364.3727
86 -263.2532366321 0.370E-03 0.9368730928 0.0306749713 366.5752
89 -263.2532543403 0.359E-03 0.9367617017 0.0306862739 378.2217
92 -263.2533019469 0.348E-03 0.9371256888 0.0306911734 386.1744
94 -263.2533215459 0.341E-03 0.9375825559 0.0306855296 390.0911
95 -263.2532989230 0.340E-03 0.9375182720 0.0306782989 391.4202
96 -263.2533141788 0.336E-03 0.9375616211 0.0306823479 395.9782
100 -263.2533174192 0.328E-03 0.9373844512 0.0306902754 402.2143
104 -263.2532929340 0.320E-03 0.9372031360 0.0306861236 414.7204
105 -263.2532626006 0.319E-03 0.9369199488 0.0306838992 419.7618
110 -263.2532453004 0.308E-03 0.9364537788 0.0306969553 426.1413
111 -263.2532499855 0.305E-03 0.9364303273 0.0306983205 433.1260
114 -263.2532937412 0.303E-03 0.9365590748 0.0307108840 435.9858
115 -263.2532873729 0.300E-03 0.9365375861 0.0307105189 437.4539
119 -263.2532379302 0.292E-03 0.9360601771 0.0307072525 438.8111
120 -263.2532126475 0.291E-03 0.9358741289 0.0307032510 452.6697
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.083210 GB ] [ VIRT MEM : 11.262005 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 958.159609 s ] [ CPU TIME: 67502.842371 s ] <<<<< ..
* Number of generators 327678
.. >>>>> [ RES MEM : 5.083210 GB ] [ VIRT MEM : 11.262005 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 958.160782 s ] [ CPU TIME: 67502.926911 s ] <<<<< ..
* Number of selectors 327678
* Number of comb teeth 100
* pt2_n_tasks_max 33
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8361134534922331
Summary at N_det = 327680
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.09121729
# PT2 -0.16197785 0.00028901
# rPT2 -0.15715339 0.00028041
#
# E+PT2 -263.25319514 0.00028901
# E+rPT2 -263.24837067 0.00028041
# ============ =============================
N_det = 327680
N_states = 1
* State 1
< S^2 > = 4.193414239319508E-003
E = -263.091217287256
Variance = 0.935834289559675
PT norm = 0.175211577952207
PT2 = -0.161977853731998
rPT2 = -0.157153386663320
E+PT2 = -263.253195140988 +/- 2.890143247543499E-004
E+rPT2 = -263.248370673920 +/- 2.804061103594326E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.082044377177
Ven = -1031.66397741037
Vee = 296.501510237002
Vecp = 0.000000000000000E+000
T = 262.989205508938
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1827 -263.30828284
-0.2210 -263.30980101
-0.2772 -263.29956363
-0.3434 -263.29196962
-0.4092 -263.28810921
-0.4540 -263.29520791
-0.4947 -263.30197633
=========== ===================
* Number of unique beta determinants 95132
* Number of unique alpha determinants 96215
.. >>>>> [ RES MEM : 5.218811 GB ] [ VIRT MEM : 11.392071 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 971.110116 s ] [ CPU TIME: 68429.327983 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) 1.153499245643616
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -263.0912173202 0.004193 0.250E-02
2 -263.1022558397 0.002971 0.310E-03
3 -263.1025641474 0.003130 0.628E-04
4 -263.1027188890 0.003557 0.391E-04
5 -263.1028106200 0.003902 0.948E-05
6 -263.1028388386 0.003766 0.370E-05
7 -263.1028469238 0.003610 0.669E-06
8 -263.1028482173 0.003556 0.663E-07
9 -263.1028483496 0.003544 0.830E-08
10 -263.1028483662 0.003542 0.112E-08
11 -263.1028483685 0.003542 0.136E-09
12 -263.1028483688 0.003542 0.137E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 5.865326 GB ] [ VIRT MEM : 12.098904 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1120.057756 s ] [ CPU TIME: 78878.864440 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.191662 GB ] [ VIRT MEM : 11.365005 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1120.139308 s ] [ CPU TIME: 78883.208370 s ] <<<<< ..
* Energy of state 1 -263.1028483688167
* S^2 of state 1 0.3542007801615012E-02
* Saved determinants 655360
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.187180 GB ] [ VIRT MEM : 11.357510 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1129.416709 s ] [ CPU TIME: 79054.314589 s ] <<<<< ..
* Number of generators 655352
.. >>>>> [ RES MEM : 5.187180 GB ] [ VIRT MEM : 11.357510 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1129.418691 s ] [ CPU TIME: 79054.457404 s ] <<<<< ..
* Number of selectors 655352
* Number of comb teeth 100
* pt2_n_tasks_max 66
* PT2 Energy denominator -263.1028483688167
.. >>>>> [ RES MEM : 5.265301 GB ] [ VIRT MEM : 11.436131 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1129.715161 s ] [ CPU TIME: 79075.749240 s ] <<<<< ..
* Number of generators 655352
.. >>>>> [ RES MEM : 5.265301 GB ] [ VIRT MEM : 11.436131 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1129.717007 s ] [ CPU TIME: 79075.882947 s ] <<<<< ..
* Number of selectors 655352
* Number of comb teeth 100
* pt2_n_tasks_max 66
* Number of tasks 1036543
* Number of fragmented tasks 41497
* Number of threads for PT2 72
* Memory (Gb) 7.106059316694736
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.2562511754 0.225E-02 0.8907358074 0.0288460889 123.2299
4 -263.2559594725 0.147E-02 0.8902399865 0.0287150819 137.0998
6 -263.2561028055 0.167E-02 0.8957226781 0.0286053146 151.2028
7 -263.2555001160 0.153E-02 0.8945707208 0.0284188153 160.8198
8 -263.2554769708 0.135E-02 0.8945107495 0.0284370023 174.1308
10 -263.2556903204 0.107E-02 0.8999803934 0.0283447876 178.9278
12 -263.2557016022 0.112E-02 0.9014157655 0.0283232748 191.1444
13 -263.2554409267 0.106E-02 0.9003342182 0.0282749836 210.7664
14 -263.2554144715 0.983E-03 0.8992155959 0.0283134769 228.9012
18 -263.2544888940 0.858E-03 0.8952034516 0.0280917054 237.1700
19 -263.2545873193 0.817E-03 0.8957318451 0.0281111560 254.1857
20 -263.2546947979 0.782E-03 0.8963929854 0.0281258505 259.8358
21 -263.2543142452 0.867E-03 0.8939551561 0.0280616103 267.7339
23 -263.2543130722 0.790E-03 0.8940062729 0.0280628139 284.0468
24 -263.2541750182 0.769E-03 0.8928467287 0.0280497390 286.5128
25 -263.2542217135 0.739E-03 0.8931563215 0.0280606982 297.6868
27 -263.2543576551 0.689E-03 0.8945064945 0.0280733114 306.6028
28 -263.2546540635 0.728E-03 0.8959348860 0.0281328589 322.9363
29 -263.2547470006 0.709E-03 0.8961932225 0.0281601215 327.1848
31 -263.2544758657 0.690E-03 0.8945317054 0.0281043820 349.7138
34 -263.2544280080 0.628E-03 0.8933269279 0.0281240505 360.7894
35 -263.2544948399 0.614E-03 0.8938604958 0.0281301032 362.9548
36 -263.2545481051 0.599E-03 0.8939517970 0.0281441558 371.3948
37 -263.2546149931 0.586E-03 0.8947171825 0.0281459587 388.6308
38 -263.2546376478 0.550E-03 0.8945062592 0.0281619443 389.8859
40 -263.2546677844 0.531E-03 0.8947392413 0.0281648924 400.9729
41 -263.2547080235 0.519E-03 0.8947659261 0.0281793894 414.5618
42 -263.2546885511 0.507E-03 0.8942926573 0.0281839863 429.9108
44 -263.2547552098 0.488E-03 0.8954044648 0.0281743252 432.4118
47 -263.2546151086 0.445E-03 0.8937104268 0.0281802080 445.9959
48 -263.2545758281 0.438E-03 0.8935979788 0.0281701363 454.8838
50 -263.2545959662 0.427E-03 0.8930158619 0.0281925344 467.2308
52 -263.2546208211 0.430E-03 0.8931383848 0.0281968590 473.6648
53 -263.2546348890 0.428E-03 0.8925553433 0.0282221120 486.4888
54 -263.2546461652 0.420E-03 0.8925411153 0.0282270551 493.3468
56 -263.2546592629 0.406E-03 0.8926119112 0.0282267173 504.3688
59 -263.2545205303 0.404E-03 0.8918732455 0.0281973535 515.6307
60 -263.2545937624 0.404E-03 0.8923913781 0.0282054092 519.0503
62 -263.2546553813 0.400E-03 0.8927894572 0.0282160902 523.1078
64 -263.2546085691 0.392E-03 0.8930489600 0.0281919581 528.0758
65 -263.2546728900 0.391E-03 0.8936591102 0.0281979732 538.5698
68 -263.2547904309 0.383E-03 0.8942125253 0.0282241619 554.4478
69 -263.2548263030 0.379E-03 0.8946360514 0.0282241184 561.6492
71 -263.2548670734 0.377E-03 0.8948488869 0.0282319770 579.4603
73 -263.2549318235 0.379E-03 0.8951506786 0.0282448980 580.8210
74 -263.2549874438 0.378E-03 0.8955343761 0.0282523068 586.6198
75 -263.2550413290 0.377E-03 0.8958870776 0.0282612937 593.6850
77 -263.2550569399 0.375E-03 0.8960120938 0.0282648408 596.2538
78 -263.2550482282 0.370E-03 0.8961064280 0.0282601586 613.3588
80 -263.2551148236 0.365E-03 0.8963162814 0.0282796168 621.0229
82 -263.2550963172 0.367E-03 0.8961562789 0.0282769715 623.1920
85 -263.2551247217 0.356E-03 0.8958829431 0.0282903098 641.4428
87 -263.2550851442 0.354E-03 0.8953479717 0.0282913180 653.7738
91 -263.2551712098 0.344E-03 0.8957842297 0.0283070794 668.5069
92 -263.2551999707 0.341E-03 0.8958469964 0.0283149308 673.9148
93 -263.2552099404 0.338E-03 0.8958600745 0.0283175527 679.6191
96 -263.2551951351 0.335E-03 0.8956306007 0.0283186051 689.4818
98 -263.2551411101 0.331E-03 0.8953410970 0.0283093194 694.4008
101 -263.2552233949 0.327E-03 0.8958205695 0.0283242562 704.7810
103 -263.2552762336 0.325E-03 0.8961440050 0.0283326542 715.7819
104 -263.2552482724 0.323E-03 0.8960247871 0.0283269034 723.1628
107 -263.2551671836 0.334E-03 0.8954554484 0.0283167121 732.5098
109 -263.2551310938 0.331E-03 0.8951504577 0.0283123982 739.3148
111 -263.2550874689 0.327E-03 0.8950287528 0.0283007659 742.7622
113 -263.2551299153 0.324E-03 0.8953840296 0.0283041129 746.7759
114 -263.2550985181 0.323E-03 0.8951801609 0.0282981869 750.6218
115 -263.2551192498 0.320E-03 0.8953137800 0.0283017876 768.4998
119 -263.2551961409 0.319E-03 0.8959222549 0.0283128621 780.4378
120 -263.2551790127 0.317E-03 0.8958631906 0.0283088276 788.2550
122 -263.2551381513 0.316E-03 0.8954975539 0.0283052886 790.8433
123 -263.2551008193 0.309E-03 0.8954067268 0.0282939251 792.5888
124 -263.2551182643 0.307E-03 0.8955539355 0.0282954345 794.1087
125 -263.2551237719 0.304E-03 0.8957302560 0.0282940372 801.2699
126 -263.2551006408 0.303E-03 0.8955074048 0.0282916477 817.0650
131 -263.2552058426 0.298E-03 0.8963348786 0.0283059469 840.4739
134 -263.2552174175 0.294E-03 0.8964430939 0.0283057156 842.2658
137 -263.2551978977 0.289E-03 0.8960790664 0.0283097750 854.3560
138 -263.2552088152 0.287E-03 0.8961869619 0.0283109409 859.1583
139 -263.2552171803 0.285E-03 0.8961900228 0.0283134425 867.4317
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.717625 GB ] [ VIRT MEM : 11.361572 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2000.082497 s ] [ CPU TIME: 141328.770522 s ] <<<<< ..
* Number of generators 655352
.. >>>>> [ RES MEM : 5.717625 GB ] [ VIRT MEM : 11.361572 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2000.084340 s ] [ CPU TIME: 141328.903392 s ] <<<<< ..
* Number of selectors 655352
* 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 0.8459037658770326
Summary at N_det = 655360
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.10284837
# PT2 -0.15236881 0.00028282
# rPT2 -0.14817390 0.00027503
#
# E+PT2 -263.25521718 0.00028282
# E+rPT2 -263.25102227 0.00027503
# ============ =============================
N_det = 655360
N_states = 1
* State 1
< S^2 > = 3.542007801615012E-003
E = -263.102848368817
Variance = 0.896273004488778
PT norm = 0.168257829608268
PT2 = -0.152368810001796
rPT2 = -0.148173903483699
E+PT2 = -263.255217178818 +/- 2.828165084770667E-004
E+rPT2 = -263.251022272300 +/- 2.750302114335843E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.082044377177
Ven = -1031.67621525263
Vee = 296.486850805447
Vecp = 0.000000000000000E+000
T = 263.004471701186
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1572 -263.29477732
-0.1827 -263.30518737
-0.2210 -263.30804609
-0.2772 -263.30045565
-0.3434 -263.29389000
-0.4092 -263.29023867
-0.4540 -263.29588086
=========== ===================
* Number of unique beta determinants 184262
* Number of unique alpha determinants 186579
.. >>>>> [ RES MEM : 5.181614 GB ] [ VIRT MEM : 10.998970 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2028.264264 s ] [ CPU TIME: 143327.793334 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) 2.289589151740074
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -263.1028483736 0.003542 0.777E-03
2 -263.1060229828 0.004270 0.987E-04
3 -263.1061482235 0.004496 0.206E-04
4 -263.1061944631 0.004790 0.647E-05
5 -263.1062059433 0.004915 0.138E-05
6 -263.1062077442 0.004927 0.144E-06
7 -263.1062080920 0.004926 0.266E-07
8 -263.1062081515 0.004922 0.369E-08
9 -263.1062081591 0.004918 0.497E-09
10 -263.1062081601 0.004916 0.697E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 6.162270 GB ] [ VIRT MEM : 12.196262 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2297.053682 s ] [ CPU TIME: 162037.311480 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.931969 GB ] [ VIRT MEM : 10.729942 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2297.201243 s ] [ CPU TIME: 162043.110344 s ] <<<<< ..
* Energy of state 1 -263.1062081601302
* S^2 of state 1 0.4916414453964793E-02
* Saved determinants 1310720
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.878117 GB ] [ VIRT MEM : 10.563339 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2315.341144 s ] [ CPU TIME: 162340.224005 s ] <<<<< ..
* Number of generators 1310701
.. >>>>> [ RES MEM : 4.878117 GB ] [ VIRT MEM : 10.563339 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2315.344413 s ] [ CPU TIME: 162340.459982 s ] <<<<< ..
* Number of selectors 1310701
* Number of comb teeth 100
* pt2_n_tasks_max 132
* PT2 Energy denominator -263.1062081601302
.. >>>>> [ RES MEM : 4.994743 GB ] [ VIRT MEM : 10.680531 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2316.048850 s ] [ CPU TIME: 162390.374297 s ] <<<<< ..
* Number of generators 1310701
.. >>>>> [ RES MEM : 4.994743 GB ] [ VIRT MEM : 10.680531 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2316.052107 s ] [ CPU TIME: 162390.608048 s ] <<<<< ..
* Number of selectors 1310701
* Number of comb teeth 100
* pt2_n_tasks_max 132
* Number of tasks 1932051
* Number of fragmented tasks 42654
* Number of threads for PT2 72
* Memory (Gb) 14.20631338756531
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.2555597608 0.370E-02 0.8839283110 0.0275047819 213.2997
5 -263.2551996272 0.230E-02 0.8823566614 0.0274405021 248.8187
6 -263.2557953917 0.196E-02 0.8879833975 0.0274747417 276.9324
7 -263.2551226620 0.174E-02 0.8824059884 0.0274100014 301.2764
9 -263.2548753474 0.133E-02 0.8803484634 0.0273954731 305.9644
10 -263.2547494740 0.119E-02 0.8784132779 0.0274152514 322.9224
11 -263.2546489246 0.108E-02 0.8776361983 0.0274136394 348.3164
12 -263.2553610584 0.114E-02 0.8825701555 0.0275331096 393.6974
15 -263.2557532434 0.101E-02 0.8827209541 0.0276360159 439.1364
17 -263.2556438517 0.900E-03 0.8817021683 0.0276304782 445.1634
18 -263.2557583830 0.855E-03 0.8813956932 0.0276803607 447.1958
19 -263.2556348101 0.818E-03 0.8807565185 0.0276609834 464.0651
20 -263.2555272760 0.783E-03 0.8803554766 0.0276445626 476.4084
21 -263.2557777948 0.786E-03 0.8816715929 0.0276965069 493.7444
23 -263.2556823263 0.744E-03 0.8812766020 0.0276751668 538.7812
27 -263.2557814248 0.641E-03 0.8828462659 0.0276752813 562.5684
28 -263.2557339313 0.619E-03 0.8830350028 0.0276510997 583.0967
29 -263.2560213082 0.664E-03 0.8852718474 0.0276837992 607.6574
30 -263.2559431727 0.646E-03 0.8845354551 0.0276756292 616.5426
31 -263.2556990768 0.671E-03 0.8826871513 0.0276466352 640.9114
32 -263.2558690099 0.686E-03 0.8843228135 0.0276510978 658.7780
34 -263.2560104876 0.657E-03 0.8848785546 0.0276825672 679.5735
37 -263.2563676922 0.661E-03 0.8879462629 0.0277185381 681.4657
39 -263.2564056754 0.679E-03 0.8878181961 0.0277333794 710.4284
40 -263.2565544546 0.697E-03 0.8883236043 0.0277759249 731.3505
42 -263.2568381601 0.698E-03 0.8898545407 0.0278279274 747.8474
43 -263.2567255235 0.690E-03 0.8893913319 0.0278015428 780.0724
45 -263.2568061954 0.675E-03 0.8893612227 0.0278297281 791.9684
47 -263.2565950473 0.674E-03 0.8882740739 0.0277870795 801.5024
49 -263.2565609618 0.651E-03 0.8881340500 0.0277785806 847.2534
50 -263.2565601269 0.638E-03 0.8879160685 0.0277827967 865.7565
51 -263.2565516126 0.625E-03 0.8877668595 0.0277819371 876.5294
55 -263.2564835123 0.588E-03 0.8874647641 0.0277679727 903.7684
58 -263.2565858065 0.565E-03 0.8883935082 0.0277824574 931.1984
62 -263.2565803698 0.547E-03 0.8884323079 0.0277812346 945.0503
63 -263.2565402655 0.540E-03 0.8881738269 0.0277752745 997.7674
68 -263.2563941275 0.512E-03 0.8871125543 0.0277535222 1000.1824
73 -263.2563832948 0.491E-03 0.8870560163 0.0277501963 1013.7725
74 -263.2563579080 0.485E-03 0.8868087749 0.0277492595 1031.1154
77 -263.2563526772 0.456E-03 0.8866189252 0.0277520195 1049.1316
78 -263.2563517929 0.450E-03 0.8869916144 0.0277422407 1063.4614
80 -263.2563206615 0.439E-03 0.8865607898 0.0277426888 1109.1424
83 -263.2561855137 0.432E-03 0.8858711482 0.0277179619 1130.1114
85 -263.2562087691 0.424E-03 0.8857034118 0.0277309535 1138.9826
86 -263.2562143098 0.419E-03 0.8856113128 0.0277346736 1184.7725
92 -263.2560660196 0.411E-03 0.8850966788 0.0276989365 1210.5282
93 -263.2560270075 0.409E-03 0.8849821238 0.0276886389 1213.4864
95 -263.2559824731 0.402E-03 0.8848849602 0.0276766562 1234.8870
98 -263.2559298475 0.398E-03 0.8847060348 0.0276663873 1262.2694
103 -263.2559365551 0.392E-03 0.8848089856 0.0276652643 1268.4197
104 -263.2560007622 0.393E-03 0.8851915431 0.0276769047 1287.0414
109 -263.2558701039 0.378E-03 0.8843492209 0.0276561000 1297.6525
110 -263.2558306617 0.376E-03 0.8841945066 0.0276473648 1321.2394
112 -263.2558518597 0.372E-03 0.8841919291 0.0276560883 1322.2404
113 -263.2558897061 0.371E-03 0.8844581491 0.0276609494 1324.5954
114 -263.2558614266 0.368E-03 0.8842353254 0.0276568609 1355.7914
115 -263.2558856466 0.366E-03 0.8844532185 0.0276585550 1359.7663
118 -263.2558459161 0.360E-03 0.8843918421 0.0276488515 1378.7685
120 -263.2558682052 0.354E-03 0.8844998149 0.0276519003 1390.2244
123 -263.2558730557 0.350E-03 0.8844977847 0.0276548369 1397.2704
124 -263.2558802772 0.347E-03 0.8845059246 0.0276568921 1424.8624
125 -263.2558913429 0.344E-03 0.8845736333 0.0276582815 1471.3134
128 -263.2558992930 0.337E-03 0.8845722246 0.0276605164 1482.9149
134 -263.2560671018 0.335E-03 0.8858163085 0.0276856419 1485.9064
135 -263.2560644193 0.332E-03 0.8858367371 0.0276836512 1505.4754
137 -263.2561031419 0.329E-03 0.8860403496 0.0276914014 1519.3314
140 -263.2560786426 0.323E-03 0.8858969968 0.0276861285 1541.8514
141 -263.2560553484 0.322E-03 0.8857037120 0.0276828756 1558.6354
144 -263.2560634652 0.315E-03 0.8856924033 0.0276857998 1568.8524
147 -263.2561418140 0.307E-03 0.8861139960 0.0277034534 1597.8566
148 -263.2561443699 0.304E-03 0.8862427388 0.0277017034 1604.4705
150 -263.2561522054 0.300E-03 0.8862498247 0.0277041520 1609.5777
152 -263.2561794444 0.297E-03 0.8864941031 0.0277076863 1613.8925
153 -263.2561918982 0.296E-03 0.8866114930 0.0277092137 1658.1997
159 -263.2562221893 0.286E-03 0.8867400250 0.0277157085 1668.8718
160 -263.2562242651 0.284E-03 0.8868230569 0.0277148534 1674.3799
162 -263.2562425816 0.279E-03 0.8871342722 0.0277123121 1689.9173
163 -263.2562256573 0.278E-03 0.8870407182 0.0277088099 1701.9802
165 -263.2562177456 0.275E-03 0.8870139791 0.0277065729 1709.2333
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 6.001186 GB ] [ VIRT MEM : 11.698441 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4031.082410 s ] [ CPU TIME: 285015.255235 s ] <<<<< ..
* Number of generators 1310701
.. >>>>> [ RES MEM : 6.001186 GB ] [ VIRT MEM : 11.698441 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4031.085740 s ] [ CPU TIME: 285015.491493 s ] <<<<< ..
* Number of selectors 1310701
* 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 0.8483639200234024
Summary at N_det = 1310720
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.10620816
# PT2 -0.15003117 0.00027395
# rPT2 -0.14598600 0.00026657
#
# E+PT2 -263.25623933 0.00027395
# E+rPT2 -263.25219416 0.00026657
# ============ =============================
N_det = 1310720
N_states = 1
* State 1
< S^2 > = 4.916414453964793E-003
E = -263.106208160130
Variance = 0.887181937437775
PT norm = 0.166461032645422
PT2 = -0.150031166423865
rPT2 = -0.145986000142911
E+PT2 = -263.256239326554 +/- 2.739545601814384E-004
E+rPT2 = -263.252194160273 +/- 2.665681499056647E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.082044377177
Ven = -1031.68412222780
Vee = 296.484733580997
Vecp = 0.000000000000000E+000
T = 263.011136109498
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1482 -263.33038739
-0.1572 -263.29998011
-0.1827 -263.30548304
-0.2210 -263.30789337
-0.2772 -263.30116683
-0.3434 -263.29510293
-0.4092 -263.29160608
=========== ===================
* Number of unique beta determinants 370230
* Number of unique alpha determinants 382289
.. >>>>> [ RES MEM : 6.062046 GB ] [ VIRT MEM : 12.295208 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4096.917120 s ] [ CPU TIME: 289648.018738 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) 4.606028117239475
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -263.1062081605 0.004916 0.361E-03
2 -263.1077404730 0.005444 0.183E-04
3 -263.1077647881 0.005589 0.339E-05
4 -263.1077713688 0.005771 0.102E-05
5 -263.1077733027 0.005883 0.281E-06
6 -263.1077736907 0.005915 0.358E-07
7 -263.1077737859 0.005927 0.979E-08
8 -263.1077738108 0.005928 0.216E-08
9 -263.1077738156 0.005926 0.384E-09
10 -263.1077738163 0.005925 0.481E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 8.306137 GB ] [ VIRT MEM : 15.007267 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4725.823581 s ] [ CPU TIME: 333442.976223 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.845268 GB ] [ VIRT MEM : 12.076103 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4726.121905 s ] [ CPU TIME: 333449.855817 s ] <<<<< ..
* Energy of state 1 -263.1077738163225
* S^2 of state 1 0.5924929056127268E-02
* Saved determinants 2621440
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.784615 GB ] [ VIRT MEM : 11.679863 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4763.023196 s ] [ CPU TIME: 333998.596953 s ] <<<<< ..
* Number of generators 2621376
.. >>>>> [ RES MEM : 5.784615 GB ] [ VIRT MEM : 11.679863 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4763.029499 s ] [ CPU TIME: 333999.050082 s ] <<<<< ..
* Number of selectors 2621376
* Number of comb teeth 100
* pt2_n_tasks_max 263
* PT2 Energy denominator -263.1077738163225
.. >>>>> [ RES MEM : 6.044952 GB ] [ VIRT MEM : 11.940609 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4764.734063 s ] [ CPU TIME: 334104.036267 s ] <<<<< ..
* Number of generators 2621376
.. >>>>> [ RES MEM : 6.044952 GB ] [ VIRT MEM : 11.940609 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4764.740328 s ] [ CPU TIME: 334104.486473 s ] <<<<< ..
* Number of selectors 2621376
* Number of comb teeth 100
* pt2_n_tasks_max 263
* Number of tasks 3660616
* Number of fragmented tasks 42936
* Number of threads for PT2 72
* Memory (Gb) 28.40678413033486
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.2621694338 0.156E-02 0.9174283811 0.0284436066 345.9929
4 -263.2610399687 0.154E-02 0.9096501330 0.0282160947 348.2415
5 -263.2600716162 0.156E-02 0.9033666751 0.0280280710 419.4272
6 -263.2590741220 0.164E-02 0.8963705173 0.0278602168 473.0710
7 -263.2586778265 0.141E-02 0.8925612007 0.0278180135 538.5971
8 -263.2581887463 0.132E-02 0.8910415854 0.0276862281 573.9352
9 -263.2577679457 0.122E-02 0.8894158242 0.0275678445 606.5307
11 -263.2577695168 0.111E-02 0.8904960289 0.0275183237 621.6694
12 -263.2586084472 0.125E-02 0.8949659512 0.0276899732 695.5052
14 -263.2586684493 0.108E-02 0.8942645870 0.0277574735 764.8202
15 -263.2585349725 0.101E-02 0.8928514102 0.0277405573 800.9862
18 -263.2577723624 0.959E-03 0.8879325920 0.0276168171 871.3426
19 -263.2581479151 0.983E-03 0.8899921815 0.0276825144 884.0271
20 -263.2577737065 0.101E-02 0.8879657606 0.0276088649 899.8203
22 -263.2574109800 0.914E-03 0.8845918387 0.0275854336 933.9942
23 -263.2572148043 0.895E-03 0.8834508296 0.0275519073 960.6386
24 -263.2575075920 0.906E-03 0.8857835261 0.0275824369 979.7182
25 -263.2577887983 0.914E-03 0.8873778453 0.0276332690 1043.9675
26 -263.2576533266 0.888E-03 0.8865468790 0.0276120925 1067.9472
27 -263.2574750560 0.873E-03 0.8861306495 0.0275698939 1087.6192
28 -263.2573179645 0.856E-03 0.8845311780 0.0275580654 1099.8443
29 -263.2572628082 0.828E-03 0.8847910776 0.0275339697 1148.5821
30 -263.2572197540 0.800E-03 0.8839806576 0.0275463867 1177.6834
31 -263.2570557394 0.831E-03 0.8829051348 0.0275258131 1185.1012
32 -263.2569663448 0.809E-03 0.8826340525 0.0274967357 1238.0792
33 -263.2569542832 0.784E-03 0.8822934949 0.0274999879 1259.3989
34 -263.2569270862 0.761E-03 0.8823539722 0.0274922877 1289.5031
36 -263.2568362922 0.722E-03 0.8820375980 0.0274698875 1310.7392
37 -263.2568725778 0.703E-03 0.8821006197 0.0274788345 1385.8892
40 -263.2571186607 0.665E-03 0.8833454347 0.0275326627 1399.9819
41 -263.2571724674 0.650E-03 0.8834770325 0.0275462745 1432.9532
42 -263.2571562759 0.635E-03 0.8832864382 0.0275467061 1481.2032
43 -263.2570632804 0.627E-03 0.8830497926 0.0275216725 1498.5363
44 -263.2572307962 0.635E-03 0.8839956252 0.0275568200 1499.7545
45 -263.2571135970 0.632E-03 0.8830535191 0.0275420668 1529.5933
47 -263.2570053450 0.629E-03 0.8825164627 0.0275265518 1563.9132
48 -263.2570863914 0.621E-03 0.8828169783 0.0275471571 1638.6763
51 -263.2569555405 0.592E-03 0.8824024502 0.0275131242 1671.9442
52 -263.2569293528 0.581E-03 0.8822223014 0.0275078477 1682.6733
53 -263.2568902179 0.571E-03 0.8817160535 0.0275074916 1686.3813
54 -263.2568916085 0.560E-03 0.8815710332 0.0275116397 1731.0012
56 -263.2567570347 0.545E-03 0.8805711854 0.0274931177 1750.5112
58 -263.2567147239 0.534E-03 0.8807319277 0.0274738104 1767.6171
60 -263.2568218397 0.522E-03 0.8812668290 0.0274970475 1777.6153
61 -263.2568561876 0.514E-03 0.8814424820 0.0275053385 1855.0842
63 -263.2568589710 0.502E-03 0.8811606833 0.0275123556 1871.6634
65 -263.2567766004 0.465E-03 0.8811431442 0.0274919177 1887.4393
69 -263.2568657674 0.452E-03 0.8819973224 0.0274955769 1932.3753
71 -263.2569093659 0.460E-03 0.8823292864 0.0275006506 2010.1242
74 -263.2569507540 0.459E-03 0.8827601844 0.0275046366 2016.0012
75 -263.2569998489 0.455E-03 0.8830778654 0.0275136938 2053.4853
76 -263.2570825274 0.450E-03 0.8834106826 0.0275351981 2066.1616
79 -263.2571096045 0.452E-03 0.8834625372 0.0275438426 2076.9922
80 -263.2571445225 0.448E-03 0.8837102303 0.0275484157 2117.3432
81 -263.2571335820 0.442E-03 0.8837432738 0.0275435010 2127.0032
82 -263.2570868267 0.440E-03 0.8835395768 0.0275349449 2139.3947
84 -263.2570557148 0.430E-03 0.8834732001 0.0275267097 2199.0883
85 -263.2570388672 0.425E-03 0.8835053501 0.0275199963 2231.7350
87 -263.2570628900 0.418E-03 0.8839038925 0.0275168077 2284.0102
89 -263.2570978053 0.418E-03 0.8844369395 0.0275153225 2316.9824
91 -263.2571320152 0.425E-03 0.8846378637 0.0275225615 2375.5124
97 -263.2572594056 0.406E-03 0.8854320811 0.0275429457 2402.2638
100 -263.2573313554 0.402E-03 0.8862113894 0.0275455598 2438.4582
104 -263.2573327689 0.388E-03 0.8861011495 0.0275517515 2545.3203
111 -263.2573051194 0.361E-03 0.8855647945 0.0275567509 2560.3142
113 -263.2573480903 0.357E-03 0.8860171328 0.0275578087 2587.8348
114 -263.2573354200 0.354E-03 0.8858472755 0.0275580248 2610.4863
115 -263.2572679193 0.357E-03 0.8854830972 0.0275450032 2621.9852
116 -263.2572160879 0.358E-03 0.8850559211 0.0275385521 2658.9172
119 -263.2572478310 0.350E-03 0.8853373755 0.0275399358 2682.6413
122 -263.2572480733 0.345E-03 0.8851320510 0.0275448606 2744.3173
125 -263.2572372998 0.338E-03 0.8852368843 0.0275389328 2819.1353
128 -263.2572068781 0.337E-03 0.8848077484 0.0275415621 2850.1474
129 -263.2571981203 0.335E-03 0.8847582636 0.0275389923 2870.4212
134 -263.2572331707 0.331E-03 0.8848103619 0.0275496210 2882.7057
136 -263.2572256766 0.326E-03 0.8846379639 0.0275512617 2908.0662
137 -263.2572625004 0.326E-03 0.8848916655 0.0275575651 2952.4962
138 -263.2572550212 0.324E-03 0.8848783719 0.0275556624 2987.1442
141 -263.2572778371 0.317E-03 0.8846364702 0.0275702913 3000.1783
142 -263.2572598178 0.316E-03 0.8844468852 0.0275701588 3015.2322
144 -263.2571922547 0.308E-03 0.8840492477 0.0275573827 3024.2229
146 -263.2571358000 0.307E-03 0.8838159852 0.0275452591 3035.3303
147 -263.2571311063 0.305E-03 0.8837631902 0.0275458684 3040.9682
148 -263.2571240438 0.303E-03 0.8838324791 0.0275423345 3081.1181
149 -263.2571048366 0.301E-03 0.8837158196 0.0275404629 3096.9012
151 -263.2570977277 0.298E-03 0.8835416153 0.0275431376 3120.9447
152 -263.2570560345 0.299E-03 0.8832916468 0.0275358474 3133.0478
153 -263.2570543102 0.297E-03 0.8833109130 0.0275352195 3183.8828
155 -263.2570468428 0.297E-03 0.8832797678 0.0275332411 3190.2055
156 -263.2570655899 0.295E-03 0.8834040616 0.0275357774 3204.1623
158 -263.2570144010 0.290E-03 0.8831361193 0.0275249347 3209.4470
159 -263.2570308653 0.289E-03 0.8832059364 0.0275294816 3223.5967
161 -263.2569942998 0.287E-03 0.8830861290 0.0275217810 3237.7142
162 -263.2569832715 0.286E-03 0.8830532263 0.0275199192 3253.8305
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.717659 GB ] [ VIRT MEM : 13.196659 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8030.262144 s ] [ CPU TIME: 567235.978007 s ] <<<<< ..
* Number of generators 2621376
.. >>>>> [ RES MEM : 7.717659 GB ] [ VIRT MEM : 13.196659 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8030.268334 s ] [ CPU TIME: 567236.423945 s ] <<<<< ..
* Number of selectors 2621376
* 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 0.8492907454277363
Summary at N_det = 2621440
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.10777382
# PT2 -0.14920946 0.00028577
# rPT2 -0.14521320 0.00027811
#
# E+PT2 -263.25698327 0.00028577
# E+rPT2 -263.25298702 0.00027811
# ============ =============================
N_det = 2621440
N_states = 1
* State 1
< S^2 > = 5.924929056127268E-003
E = -263.107773816322
Variance = 0.883053226334775
PT norm = 0.165891287213438
PT2 = -0.149209455197446
rPT2 = -0.145213199679369
E+PT2 = -263.256983271520 +/- 2.857680184270533E-004
E+rPT2 = -263.252987016002 +/- 2.781143344227932E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.082044377177
Ven = -1031.68761361588
Vee = 296.483760699205
Vecp = 0.000000000000000E+000
T = 263.014034723173
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1460 -263.40196870
-0.1482 -263.34515674
-0.1572 -263.30494649
-0.1827 -263.30655929
-0.2210 -263.30829731
-0.2772 -263.30186741
-0.3434 -263.29605114
=========== ===================
* Number of unique beta determinants 738108
* Number of unique alpha determinants 743587
.. >>>>> [ RES MEM : 6.982445 GB ] [ VIRT MEM : 13.821323 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8216.722711 s ] [ CPU TIME: 580197.696000 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 5242880
* Number of threads for diagonalization 72
* Memory(Gb) 9.149920985102654
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -263.1077738176 0.005925 0.318E-03
2 -263.1091850181 0.006369 0.111E-04
3 -263.1092012994 0.006456 0.220E-05
4 -263.1092053855 0.006567 0.625E-06
5 -263.1092067107 0.006643 0.242E-06
6 -263.1092070244 0.006664 0.265E-07
7 -263.1092070902 0.006671 0.736E-08
8 -263.1092071098 0.006669 0.247E-08
9 -263.1092071163 0.006667 0.691E-09
10 -263.1092071180 0.006666 0.140E-09
11 -263.1092071183 0.006666 0.156E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 12.161976 GB ] [ VIRT MEM : 19.699081 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10208.832224 s ] [ CPU TIME: 718083.008858 s ] <<<<< ..
.. >>>>> [ RES MEM : 6.849663 GB ] [ VIRT MEM : 13.681488 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10209.388692 s ] [ CPU TIME: 718090.181015 s ] <<<<< ..
* Energy of state 1 -263.1092071182613
* S^2 of state 1 0.6666369045382718E-02
* Saved determinants 5242880
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 6.504135 GB ] [ VIRT MEM : 13.354523 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10283.986495 s ] [ CPU TIME: 719145.053467 s ] <<<<< ..
* Number of generators 5242689
.. >>>>> [ RES MEM : 6.504135 GB ] [ VIRT MEM : 13.354523 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10283.998696 s ] [ CPU TIME: 719145.930038 s ] <<<<< ..
* Number of selectors 5242689
* Number of comb teeth 100
* pt2_n_tasks_max 525
* PT2 Energy denominator -263.1092071182613
.. >>>>> [ RES MEM : 7.499317 GB ] [ VIRT MEM : 14.351616 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10287.699300 s ] [ CPU TIME: 719333.458836 s ] <<<<< ..
* Number of generators 5242689
.. >>>>> [ RES MEM : 7.499317 GB ] [ VIRT MEM : 14.351616 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10287.711039 s ] [ CPU TIME: 719333.470491 s ] <<<<< ..
* Number of selectors 5242689
* Number of comb teeth 100
* pt2_n_tasks_max 525
* Number of tasks 6951168
* Number of fragmented tasks 43200
* Number of threads for PT2 72
* Memory (Gb) 33.15245427574963
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.2594087463 0.830E-03 0.8805991813 0.0280597300 610.2476
4 -263.2580721420 0.155E-02 0.8796980473 0.0276075353 787.7201
5 -263.2573679461 0.133E-02 0.8799706374 0.0273203459 873.5030
6 -263.2575208125 0.109E-02 0.8768634324 0.0274427047 955.7406
7 -263.2576092524 0.914E-03 0.8807230792 0.0273419114 1055.2927
8 -263.2576312932 0.820E-03 0.8791208308 0.0273678608 1158.7346
9 -263.2576736049 0.721E-03 0.8809090030 0.0273083285 1251.3717
10 -263.2579568054 0.706E-03 0.8840160761 0.0273145749 1334.7697
12 -263.2581672930 0.772E-03 0.8870483246 0.0272876971 1408.3376
13 -263.2575997556 0.915E-03 0.8832899188 0.0272114100 1496.5745
14 -263.2576333091 0.847E-03 0.8850624135 0.0271893381 1592.4146
15 -263.2581998492 0.976E-03 0.8870887048 0.0273348742 1667.5213
16 -263.2583278466 0.942E-03 0.8883929751 0.0273312184 1688.5112
17 -263.2583123486 0.884E-03 0.8884636369 0.0273250872 1751.3803
18 -263.2579734273 0.901E-03 0.8859356631 0.0272737251 1813.3852
19 -263.2577190828 0.890E-03 0.8835575856 0.0272540772 1914.1860
20 -263.2576842168 0.844E-03 0.8842174935 0.0272261768 2008.9057
22 -263.2575937246 0.797E-03 0.8820076343 0.0272525476 2127.8449
23 -263.2577716218 0.784E-03 0.8839592110 0.0272551355 2170.8356
24 -263.2577810711 0.750E-03 0.8836194337 0.0272618330 2231.7773
25 -263.2577556332 0.720E-03 0.8835195941 0.0272575907 2257.1666
27 -263.2581592153 0.762E-03 0.8862103089 0.0273297343 2411.1786
28 -263.2582262608 0.738E-03 0.8865485108 0.0273439197 2547.0231
30 -263.2581680282 0.701E-03 0.8852868239 0.0273609843 2608.5898
31 -263.2579895810 0.701E-03 0.8845512155 0.0273241397 2628.9062
32 -263.2580348191 0.687E-03 0.8846955245 0.0273281720 2774.8310
33 -263.2580664459 0.666E-03 0.8846055858 0.0273379517 2802.0256
34 -263.2580408706 0.647E-03 0.8844726706 0.0273373436 2870.3167
35 -263.2578351740 0.661E-03 0.8826146319 0.0273260376 2912.2439
36 -263.2578064591 0.643E-03 0.8826552992 0.0273168898 3051.4143
38 -263.2578497511 0.610E-03 0.8827879736 0.0273295317 3089.2516
40 -263.2576423859 0.596E-03 0.8812820210 0.0272947313 3161.9684
41 -263.2576567932 0.581E-03 0.8814923179 0.0272955847 3230.4148
42 -263.2576893138 0.568E-03 0.8818690098 0.0272951255 3298.6057
43 -263.2575877162 0.564E-03 0.8812653788 0.0272800555 3386.4946
44 -263.2575763372 0.551E-03 0.8813030120 0.0272736986 3410.8037
45 -263.2575371068 0.540E-03 0.8809863272 0.0272710391 3493.6042
47 -263.2574173709 0.534E-03 0.8804764418 0.0272447880 3580.2677
49 -263.2574555123 0.526E-03 0.8806170425 0.0272521242 3641.1169
50 -263.2574511943 0.515E-03 0.8808940721 0.0272444723 3706.5594
51 -263.2575324991 0.511E-03 0.8816168968 0.0272517972 3752.4879
52 -263.2573796861 0.524E-03 0.8806797314 0.0272263351 3756.5456
53 -263.2573647877 0.515E-03 0.8806310666 0.0272244856 3778.9037
54 -263.2574690525 0.513E-03 0.8812633592 0.0272407509 3865.0906
55 -263.2575920954 0.518E-03 0.8817213024 0.0272665213 3884.5525
57 -263.2576367843 0.506E-03 0.8817347853 0.0272801837 3898.5146
58 -263.2575627981 0.502E-03 0.8808913515 0.0272777819 3992.9856
59 -263.2574972025 0.498E-03 0.8804690036 0.0272658456 3996.5827
61 -263.2575420237 0.483E-03 0.8808713815 0.0272674867 4054.2887
62 -263.2574022667 0.495E-03 0.8801470163 0.0272392250 4108.3848
63 -263.2574748635 0.483E-03 0.8805916738 0.0272558777 4142.8696
65 -263.2574918588 0.469E-03 0.8805924966 0.0272634849 4198.2816
67 -263.2574719468 0.458E-03 0.8799254569 0.0272726149 4218.2784
68 -263.2574531187 0.452E-03 0.8798339932 0.0272682588 4274.8847
69 -263.2574822028 0.446E-03 0.8802281655 0.0272669799 4341.3022
70 -263.2574606395 0.440E-03 0.8800996545 0.0272620405 4347.3319
71 -263.2573781918 0.442E-03 0.8796443898 0.0272476591 4408.9597
74 -263.2572900303 0.428E-03 0.8788801892 0.0272403703 4543.9708
75 -263.2572879673 0.422E-03 0.8790680677 0.0272339407 4578.1477
76 -263.2572528161 0.418E-03 0.8786878089 0.0272324055 4587.9859
77 -263.2572432004 0.412E-03 0.8784469070 0.0272354415 4643.0068
78 -263.2573410140 0.419E-03 0.8788415453 0.0272569819 4737.8000
80 -263.2573222433 0.412E-03 0.8787197931 0.0272549436 4761.8377
82 -263.2573137326 0.402E-03 0.8784346204 0.0272583646 4807.4616
84 -263.2572340858 0.397E-03 0.8777888578 0.0272481978 4873.4066
85 -263.2572978531 0.397E-03 0.8783207595 0.0272558100 4886.3428
86 -263.2572364846 0.397E-03 0.8778511212 0.0272472386 4915.9887
87 -263.2572642557 0.394E-03 0.8781479949 0.0272492175 5073.4227
91 -263.2571725303 0.381E-03 0.8774101443 0.0272337954 5091.0149
92 -263.2571204243 0.380E-03 0.8769756592 0.0272269322 5176.6951
93 -263.2570674696 0.380E-03 0.8766383472 0.0272175720 5197.4798
96 -263.2571017995 0.370E-03 0.8767546733 0.0272263349 5304.2208
97 -263.2571190589 0.367E-03 0.8767129338 0.0272322288 5322.7138
100 -263.2571728889 0.365E-03 0.8771544000 0.0272384987 5342.5826
103 -263.2571758912 0.354E-03 0.8773597950 0.0272331219 5437.0151
104 -263.2571474116 0.352E-03 0.8773580539 0.0272243695 5530.2905
105 -263.2571272294 0.349E-03 0.8771064013 0.0272244687 5531.5986
106 -263.2571425335 0.346E-03 0.8770312721 0.0272312490 5537.4687
107 -263.2571604643 0.334E-03 0.8774610012 0.0272267120 5581.4258
109 -263.2571203196 0.330E-03 0.8770169031 0.0272254042 5591.7707
110 -263.2571047059 0.327E-03 0.8767943193 0.0272258006 5651.6667
111 -263.2570739011 0.326E-03 0.8764840984 0.0272234400 5695.1806
112 -263.2571102264 0.325E-03 0.8766967935 0.0272282719 5774.2226
113 -263.2571354080 0.323E-03 0.8768935334 0.0272322275 5779.5360
114 -263.2571990588 0.326E-03 0.8771898248 0.0272469216 5786.2274
115 -263.2571947561 0.324E-03 0.8771774928 0.0272462389 5809.5536
116 -263.2572484168 0.325E-03 0.8774037853 0.0272569423 5811.1866
117 -263.2572614118 0.323E-03 0.8774111257 0.0272610540 5834.4707
118 -263.2572049699 0.325E-03 0.8770334703 0.0272518064 5844.3560
120 -263.2571513712 0.330E-03 0.8764981904 0.0272501642 5942.5598
121 -263.2571587095 0.328E-03 0.8763555032 0.0272561000 5998.3887
123 -263.2571648259 0.323E-03 0.8764327759 0.0272574175 6116.1196
125 -263.2571651297 0.318E-03 0.8763203967 0.0272603268 6181.2266
128 -263.2571197916 0.311E-03 0.8758970832 0.0272542602 6233.5170
129 -263.2571173596 0.309E-03 0.8760425239 0.0272493872 6254.6324
131 -263.2571226393 0.304E-03 0.8759183953 0.0272543034 6307.3057
133 -263.2571406117 0.307E-03 0.8761115831 0.0272546323 6339.0505
134 -263.2571305821 0.304E-03 0.8760504172 0.0272535748 6340.2878
135 -263.2571813160 0.306E-03 0.8764909657 0.0272585875 6344.4828
136 -263.2571391961 0.307E-03 0.8761745715 0.0272523307 6392.5387
137 -263.2571519363 0.305E-03 0.8763296006 0.0272527451 6442.6637
138 -263.2571406732 0.303E-03 0.8762098664 0.0272521331 6501.2906
139 -263.2571572986 0.301E-03 0.8764382302 0.0272512924 6509.8677
140 -263.2571579869 0.299E-03 0.8764353321 0.0272510220 6528.9396
141 -263.2571661080 0.297E-03 0.8764240005 0.0272533210 6605.5938
142 -263.2572283334 0.298E-03 0.8769375547 0.0272599748 6608.6250
143 -263.2571961936 0.297E-03 0.8768421973 0.0272517073 6645.9817
146 -263.2572207211 0.294E-03 0.8769765710 0.0272575665 6696.4097
147 -263.2572403400 0.293E-03 0.8770988692 0.0272613176 6716.2985
148 -263.2572643398 0.292E-03 0.8772152154 0.0272666055 6732.7816
149 -263.2572892360 0.291E-03 0.8773759475 0.0272715992 6807.6074
151 -263.2572749668 0.288E-03 0.8773566024 0.0272686206 6986.2293
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 9.235191 GB ] [ VIRT MEM : 14.713257 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17296.269605 s ] [ CPU TIME: 1219639.491119 s ] <<<<< ..
* Number of generators 5242689
.. >>>>> [ RES MEM : 9.235191 GB ] [ VIRT MEM : 14.713257 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17296.281162 s ] [ CPU TIME: 1219639.502591 s ] <<<<< ..
* Number of selectors 5242689
* 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 0.8504627278729927
Summary at N_det = 5242880
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.10920712
# PT2 -0.14806785 0.00028757
# rPT2 -0.14413742 0.00027993
#
# E+PT2 -263.25727497 0.00028757
# E+rPT2 -263.25334454 0.00027993
# ============ =============================
N_det = 5242880
N_states = 1
* State 1
< S^2 > = 6.666369045382718E-003
E = -263.109207118261
Variance = 0.877356602368872
PT norm = 0.165132130785924
PT2 = -0.148067848518933
rPT2 = -0.144137419898868
E+PT2 = -263.257274966780 +/- 2.875665336975500E-004
E+rPT2 = -263.253344538160 +/- 2.799331430221040E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.082044377177
Ven = -1031.69089635280
Vee = 296.482813543952
Vecp = 0.000000000000000E+000
T = 263.016831313409
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1452 -263.30124683
-0.1460 -263.34049389
-0.1482 -263.33936408
-0.1572 -263.30716521
-0.1827 -263.30709643
-0.2210 -263.30849529
-0.2772 -263.30230296
=========== ===================
* Number of unique beta determinants 1331726
* Number of unique alpha determinants 1377498
.. >>>>> [ RES MEM : 10.064415 GB ] [ VIRT MEM : 18.153774 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17912.544944 s ] [ CPU TIME: 1262617.942927 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) 17.97571746632457
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -263.1092071185 0.006666 0.265E-03
2 -263.1104240318 0.007167 0.581E-05
3 -263.1104330320 0.007199 0.890E-06
4 -263.1104343057 0.007240 0.103E-06
5 -263.1104345160 0.007272 0.635E-07
6 -263.1104346016 0.007298 0.786E-08
7 -263.1104346256 0.007310 0.179E-08
8 -263.1104346304 0.007313 0.331E-09
9 -263.1104346311 0.007314 0.511E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 19.608109 GB ] [ VIRT MEM : 30.034122 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23385.191959 s ] [ CPU TIME: 1643613.843099 s ] <<<<< ..
.. >>>>> [ RES MEM : 9.920727 GB ] [ VIRT MEM : 18.000904 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23386.204517 s ] [ CPU TIME: 1643620.783672 s ] <<<<< ..
* Energy of state 1 -263.1104346311138
* S^2 of state 1 0.7313578478978192E-02
* Saved determinants 10485760
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 8.775768 GB ] [ VIRT MEM : 14.263725 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23532.586834 s ] [ CPU TIME: 1645557.570503 s ] <<<<< ..
* Number of generators 10485278
.. >>>>> [ RES MEM : 8.775768 GB ] [ VIRT MEM : 14.263725 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23532.610778 s ] [ CPU TIME: 1645559.290534 s ] <<<<< ..
* Number of selectors 10485278
* Number of comb teeth 100
* pt2_n_tasks_max 870
* PT2 Energy denominator -263.1104346311138
.. >>>>> [ RES MEM : 9.832932 GB ] [ VIRT MEM : 15.321671 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23539.703002 s ] [ CPU TIME: 1645908.838951 s ] <<<<< ..
* Number of generators 10485278
.. >>>>> [ RES MEM : 9.832932 GB ] [ VIRT MEM : 15.321671 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23539.726124 s ] [ CPU TIME: 1645908.861958 s ] <<<<< ..
* Number of selectors 10485278
* Number of comb teeth 100
* pt2_n_tasks_max 870
* Number of tasks 13050954
* Number of fragmented tasks 43454
* Number of threads for PT2 72
* Memory (Gb) 32.91650139935314
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.2613820884 0.386E-02 0.9007724089 0.0275529242 1331.5913
4 -263.2617370351 0.272E-02 0.9003939030 0.0277112134 1567.4490
5 -263.2609735888 0.221E-02 0.8947487828 0.0276370496 1771.1023
6 -263.2604666354 0.186E-02 0.8925565246 0.0275203855 2027.7511
7 -263.2596457049 0.185E-02 0.8864568953 0.0273954226 2249.6180
8 -263.2595910161 0.159E-02 0.8854145027 0.0273985005 2485.9121
9 -263.2596909148 0.143E-02 0.8859680204 0.0274215879 2712.4352
10 -263.2597927656 0.128E-02 0.8865221037 0.0274504191 2815.0370
11 -263.2595184530 0.119E-02 0.8849688598 0.0274044062 2933.1720
12 -263.2591486310 0.115E-02 0.8816046302 0.0273686263 3248.2524
13 -263.2591018710 0.109E-02 0.8816722871 0.0273528507 3297.2794
14 -263.2588985882 0.103E-02 0.8799276639 0.0273320612 3513.6534
15 -263.2585425472 0.102E-02 0.8792582097 0.0272101722 3734.2730
17 -263.2581751388 0.942E-03 0.8755398976 0.0271893924 3849.2930
18 -263.2584009265 0.888E-03 0.8765623317 0.0272459551 4087.9360
19 -263.2584159582 0.839E-03 0.8764540940 0.0272527552 4188.9414
20 -263.2581700840 0.834E-03 0.8743797122 0.0272264095 4494.0810
21 -263.2581459587 0.793E-03 0.8738599428 0.0272321298 4524.9540
22 -263.2581893023 0.757E-03 0.8733734378 0.0272585673 4626.3110
23 -263.2577733871 0.836E-03 0.8710107508 0.0271912972 4788.8351
24 -263.2577897388 0.800E-03 0.8714846636 0.0271830763 4908.9045
25 -263.2579629684 0.775E-03 0.8731459873 0.0272027235 5004.1291
26 -263.2576560222 0.806E-03 0.8716566161 0.0271404184 5096.5209
27 -263.2579071454 0.816E-03 0.8733692727 0.0271761121 5317.3180
28 -263.2580054307 0.792E-03 0.8735022019 0.0272043082 5484.6162
29 -263.2582601007 0.806E-03 0.8750596249 0.0272459008 5676.4354
30 -263.2583087098 0.780E-03 0.8759591631 0.0272372792 5893.6080
31 -263.2582275021 0.759E-03 0.8756246895 0.0272208041 5935.6992
32 -263.2581540430 0.738E-03 0.8754256495 0.0271995593 6169.3639
33 -263.2583032186 0.731E-03 0.8760239382 0.0272345720 6264.4658
34 -263.2585177941 0.767E-03 0.8779629057 0.0272503684 6450.0621
35 -263.2584146219 0.752E-03 0.8769240332 0.0272483927 6547.6316
36 -263.2582626588 0.746E-03 0.8759837662 0.0272239876 6660.4747
37 -263.2582411123 0.726E-03 0.8756585184 0.0272232083 6733.6330
38 -263.2584087685 0.727E-03 0.8767764444 0.0272466666 6845.7645
39 -263.2583726377 0.709E-03 0.8765533918 0.0272360423 6876.2630
40 -263.2582427991 0.703E-03 0.8756857658 0.0272135755 7036.0098
41 -263.2581986317 0.683E-03 0.8759732784 0.0271869674 7201.2770
42 -263.2582001859 0.667E-03 0.8755740902 0.0271985369 7365.9460
43 -263.2583022701 0.659E-03 0.8762241041 0.0272101277 7566.5500
45 -263.2582021369 0.638E-03 0.8751992338 0.0272054521 7698.6350
46 -263.2582493536 0.625E-03 0.8757543322 0.0272112840 7729.6320
47 -263.2584587453 0.630E-03 0.8774254891 0.0272375458 7896.8630
48 -263.2584263507 0.617E-03 0.8772385006 0.0272333887 7973.8942
49 -263.2584681384 0.606E-03 0.8774466609 0.0272462033 8017.7510
50 -263.2583758384 0.601E-03 0.8767293443 0.0272335582 8206.1950
51 -263.2584970317 0.601E-03 0.8773903194 0.0272570997 8320.4064
52 -263.2584670775 0.590E-03 0.8770023107 0.0272589107 8337.5043
53 -263.2583885477 0.585E-03 0.8764308450 0.0272482132 8436.3682
54 -263.2583268937 0.577E-03 0.8760144132 0.0272362295 8624.0520
55 -263.2583568961 0.557E-03 0.8760595640 0.0272431971 8631.2191
56 -263.2583388584 0.547E-03 0.8760120182 0.0272378274 8680.5470
58 -263.2584039003 0.530E-03 0.8765527508 0.0272440973 8856.0589
59 -263.2583558449 0.523E-03 0.8763778674 0.0272319540 8881.0770
60 -263.2582967075 0.518E-03 0.8757545453 0.0272276473 8954.1864
61 -263.2581945609 0.519E-03 0.8750226581 0.0272139369 9066.0349
62 -263.2582576034 0.515E-03 0.8756262495 0.0272237265 9282.0891
63 -263.2583926808 0.514E-03 0.8761971382 0.0272539150 9342.6503
67 -263.2582642016 0.495E-03 0.8754956294 0.0272270583 9493.8820
68 -263.2581721603 0.496E-03 0.8749077677 0.0272125786 9536.1923
69 -263.2581615677 0.489E-03 0.8748049661 0.0272130599 9658.8921
71 -263.2582152849 0.477E-03 0.8749789613 0.0272269511 9826.8360
72 -263.2582376113 0.471E-03 0.8751551445 0.0272282053 9865.0654
73 -263.2582611712 0.465E-03 0.8751354753 0.0272358145 9870.0230
74 -263.2581974051 0.463E-03 0.8749383366 0.0272201433 10064.7182
76 -263.2583273456 0.462E-03 0.8756826384 0.0272439863 10083.1516
77 -263.2582774051 0.459E-03 0.8753427641 0.0272359428 10257.6990
78 -263.2583847949 0.450E-03 0.8758874044 0.0272586207 10411.2269
79 -263.2583650003 0.445E-03 0.8757085785 0.0272564345 10414.1500
80 -263.2583776533 0.439E-03 0.8756759915 0.0272604672 10534.3021
81 -263.2583109743 0.439E-03 0.8751653929 0.0272514203 10540.2280
82 -263.2583245079 0.434E-03 0.8753221731 0.0272515595 10708.9310
83 -263.2583850396 0.433E-03 0.8756408987 0.0272635764 10718.6361
84 -263.2583895902 0.427E-03 0.8757056503 0.0272635153 10836.7276
85 -263.2583734174 0.423E-03 0.8756714474 0.0272594155 10901.5059
86 -263.2584095794 0.419E-03 0.8757871358 0.0272687289 11038.9952
87 -263.2584161088 0.414E-03 0.8758080605 0.0272703657 11129.9690
89 -263.2583424438 0.414E-03 0.8752319776 0.0272606571 11320.7989
91 -263.2582939998 0.406E-03 0.8749494706 0.0272534797 11390.6140
92 -263.2582595940 0.403E-03 0.8748158448 0.0272448972 11462.3440
93 -263.2583083226 0.402E-03 0.8751156592 0.0272530046 11483.0935
94 -263.2582466606 0.396E-03 0.8747720189 0.0272387251 11501.8352
95 -263.2581804159 0.398E-03 0.8743885309 0.0272264346 11652.0400
96 -263.2582635937 0.402E-03 0.8749197458 0.0272391488 11671.9101
97 -263.2582856546 0.399E-03 0.8747956068 0.0272507303 11795.1670
98 -263.2583270567 0.397E-03 0.8751366379 0.0272555921 11849.9640
100 -263.2582925123 0.390E-03 0.8750605767 0.0272465800 11942.4650
103 -263.2581289880 0.397E-03 0.8739949160 0.0272193648 12061.2421
104 -263.2580973526 0.394E-03 0.8737056066 0.0272172574 12237.4478
105 -263.2580963004 0.391E-03 0.8736863635 0.0272171400 12264.2020
106 -263.2580649626 0.388E-03 0.8735016026 0.0272108381 12373.7406
108 -263.2580279890 0.382E-03 0.8735402399 0.0271983779 12399.5570
109 -263.2580286902 0.378E-03 0.8734057746 0.0272013696 12402.0980
110 -263.2580288067 0.375E-03 0.8735464197 0.0271980332 12459.0819
111 -263.2580011936 0.369E-03 0.8733440631 0.0271932899 12570.4231
113 -263.2579263137 0.373E-03 0.8728827962 0.0271798609 12760.5344
114 -263.2579261832 0.370E-03 0.8730215234 0.0271762459 12801.1624
115 -263.2579377627 0.366E-03 0.8731363546 0.0271764826 12921.7214
118 -263.2578891938 0.361E-03 0.8728737311 0.0271661768 12980.2353
120 -263.2578606492 0.358E-03 0.8727061655 0.0271611813 13132.8110
121 -263.2578235526 0.357E-03 0.8723697473 0.0271568833 13156.4971
122 -263.2577953415 0.355E-03 0.8721803879 0.0271530169 13270.0701
123 -263.2577963772 0.352E-03 0.8722888879 0.0271497618 13373.9952
124 -263.2577609590 0.351E-03 0.8721301969 0.0271420157 13519.8080
125 -263.2577992167 0.350E-03 0.8724579269 0.0271455730 13593.7040
126 -263.2578006359 0.347E-03 0.8722810045 0.0271503332 13637.4415
127 -263.2577887591 0.345E-03 0.8722762030 0.0271464702 13646.8439
128 -263.2577199164 0.339E-03 0.8720937663 0.0271295932 13770.8736
131 -263.2577309735 0.332E-03 0.8721944843 0.0271293382 13849.3319
132 -263.2577431123 0.330E-03 0.8723227095 0.0271311529 13977.1382
133 -263.2577506451 0.327E-03 0.8726412017 0.0271260314 14017.7590
135 -263.2577864406 0.324E-03 0.8728265374 0.0271335481 14023.9370
136 -263.2578191239 0.323E-03 0.8729013025 0.0271425219 14130.7400
137 -263.2577900209 0.322E-03 0.8727010898 0.0271384651 14250.2171
138 -263.2577519259 0.322E-03 0.8726398302 0.0271278983 14342.8821
139 -263.2577512200 0.319E-03 0.8727104298 0.0271252203 14381.5493
142 -263.2577712927 0.317E-03 0.8730057918 0.0271243653 14541.7480
143 -263.2578385517 0.314E-03 0.8737965228 0.0271228479 14556.4140
144 -263.2578263549 0.312E-03 0.8738075557 0.0271183001 14678.3271
146 -263.2578140319 0.308E-03 0.8736841849 0.0271169567 14742.1673
147 -263.2578039955 0.306E-03 0.8736445687 0.0271150454 14794.1346
148 -263.2577703037 0.306E-03 0.8734828903 0.0271086583 14901.2776
149 -263.2577165933 0.308E-03 0.8732832703 0.0270962149 14944.9595
150 -263.2576857815 0.308E-03 0.8730185558 0.0270935283 14961.0328
151 -263.2576804990 0.306E-03 0.8729942068 0.0270927005 15062.1630
152 -263.2576821740 0.304E-03 0.8730855071 0.0270908956 15118.4693
153 -263.2577078871 0.303E-03 0.8732401681 0.0270953327 15197.8880
154 -263.2577049652 0.301E-03 0.8732572681 0.0270940071 15286.9921
155 -263.2576914154 0.299E-03 0.8731720206 0.0270920162 15400.5421
157 -263.2576521916 0.297E-03 0.8730293053 0.0270822495 15465.1059
158 -263.2576884911 0.291E-03 0.8731688834 0.0270926999 15504.5950
159 -263.2576913601 0.289E-03 0.8733380059 0.0270893982 15559.2926
160 -263.2577032843 0.287E-03 0.8733271993 0.0270942767 15588.9029
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.363483 GB ] [ VIRT MEM : 18.354210 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39166.191032 s ] [ CPU TIME: 2762085.217519 s ] <<<<< ..
* Number of generators 10485278
.. >>>>> [ RES MEM : 12.363483 GB ] [ VIRT MEM : 18.354210 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39166.213569 s ] [ CPU TIME: 2762085.239362 s ] <<<<< ..
* Number of selectors 10485278
* Number of comb teeth 100
* pt2_n_tasks_max 870
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
Summary at N_det = 10485760
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.11043463
# PT2 -0.14725894 0.00028559
# rPT2 -0.14337454 0.00027806
#
# E+PT2 -263.25769357 0.00028559
# E+rPT2 -263.25380917 0.00027806
# ============ =============================
N_det = 10485760
N_states = 1
* State 1
< S^2 > = 7.313578478978192E-003
E = -263.110434631114
Variance = 0.873240006860099
PT norm = 0.164598545637522
PT2 = -0.147258936012493
rPT2 = -0.143374535428212
E+PT2 = -263.257693567126 +/- 2.855930372230746E-004
E+rPT2 = -263.253809166542 +/- 2.780596556117769E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.082044377177
Ven = -1031.69318349868
Vee = 296.481286995853
Vecp = 0.000000000000000E+000
T = 263.019417494539
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1441 -263.34113022
-0.1452 -263.31678856
-0.1460 -263.33658072
-0.1482 -263.33786433
-0.1572 -263.30922644
-0.1827 -263.30766548
-0.2210 -263.30873870
=========== ===================
Wall time: 10:53:10
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