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Update outputs
2020-11-16 09:46:09 +01:00
Date: 12/11/2020 17:08:52
===============
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 : pyrrole
Task server running : tcp://172.28.0.57:41279
* mo_num 95
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.010895 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.037386 s ] [ CPU TIME: 2.393804 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.010895 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.057302 s ] [ CPU TIME: 3.626277 s ] <<<<< ..
* N_int 2
MO map initialized: 10399080
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.011093 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.060572 s ] [ CPU TIME: 3.834604 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011093 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.062435 s ] [ CPU TIME: 3.958244 s ] <<<<< ..
AO map initialized : 12753775
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.011372 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.068536 s ] [ CPU TIME: 4.354156 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011402 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.071876 s ] [ CPU TIME: 4.575807 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.011440 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.076748 s ] [ CPU TIME: 4.871844 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.011482 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.080764 s ] [ CPU TIME: 5.104836 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.011662 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.084998 s ] [ CPU TIME: 5.387053 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.011662 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.086211 s ] [ CPU TIME: 5.469955 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.013138 GB ] [ VIRT MEM : 5.002686 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.221422 s ] [ CPU TIME: 13.617091 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.013271 GB ] [ VIRT MEM : 5.002686 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.225390 s ] [ CPU TIME: 13.881400 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.013294 GB ] [ VIRT MEM : 5.002686 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.228769 s ] [ CPU TIME: 14.106569 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.013306 GB ] [ VIRT MEM : 5.002686 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.231934 s ] [ CPU TIME: 14.317167 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 1.121457 0.331670
C 6.000000 0.000000 -1.121457 0.331670
C 6.000000 0.000000 0.712108 -0.981660
C 6.000000 0.000000 -0.712108 -0.981660
N 7.000000 0.000000 0.000000 1.116217
H 1.000000 0.000000 0.000000 2.118071
H 1.000000 0.000000 2.104265 0.766408
H 1.000000 0.000000 -2.104265 0.766408
H 1.000000 0.000000 1.358539 -1.840675
H 1.000000 0.000000 -1.358539 -1.840675
================ ============ ============ ============ ============
Sorting the map
AO integrals provided:
Size of AO map : 79.6760711669922 MB
Number of AO integrals : 6724568
cpu time : 245.850567000000 s
wall time : 3.98068881034851 s ( x 61.7608104308148 )
AO -> MO integrals transformation
---------------------------------
Read mo_coef
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.098034 GB ] [ VIRT MEM : 5.152313 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.089679 s ] [ CPU TIME: 251.724158 s ] <<<<< ..
Buffers : 29.57607 MB / core
10.00000 % in 3.90602493286133 s 107.262138366699 MB
Molecular integrals provided:
Size of MO map 107.239269256592 MB
Number of MO integrals: 5538299
cpu time : 303.215272000000 s
wall time : 4.66908407211304 s ( x 64.9410606699093 )
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.649765 GB ] [ VIRT MEM : 5.771732 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.762591 s ] [ CPU TIME: 556.405195 s ] <<<<< ..
* mo_label Canonical
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.649765 GB ] [ VIRT MEM : 5.771732 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.781187 s ] [ CPU TIME: 557.723425 s ] <<<<< ..
* Number of determinants 1
* Dimension of the psi arrays 100000
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.650486 GB ] [ VIRT MEM : 5.771732 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.846680 s ] [ CPU TIME: 562.363392 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.650486 GB ] [ VIRT MEM : 5.771732 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.847369 s ] [ CPU TIME: 562.413768 s ] <<<<< ..
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 0.653503 GB ] [ VIRT MEM : 5.774719 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.898429 s ] [ CPU TIME: 566.035133 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.653652 GB ] [ VIRT MEM : 5.774719 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.983733 s ] [ CPU TIME: 570.346653 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 0.653652 GB ] [ VIRT MEM : 5.774719 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.984458 s ] [ CPU TIME: 570.398848 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.653652 GB ] [ VIRT MEM : 5.777706 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.985529 s ] [ CPU TIME: 570.468206 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 0.666561 GB ] [ VIRT MEM : 5.801167 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.988092 s ] [ CPU TIME: 570.648325 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.666561 GB ] [ VIRT MEM : 5.801167 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.988832 s ] [ CPU TIME: 570.701366 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 0.666561 GB ] [ VIRT MEM : 5.801167 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.000970 s ] [ CPU TIME: 571.561624 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 0.666561 GB ] [ VIRT MEM : 5.801167 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.001696 s ] [ CPU TIME: 571.613569 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 1.414696 GB ] [ VIRT MEM : 7.688961 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.508077 s ] [ CPU TIME: 602.582909 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 1.414696 GB ] [ VIRT MEM : 7.688961 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.520778 s ] [ CPU TIME: 602.862712 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.417141 GB ] [ VIRT MEM : 7.755180 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.560379 s ] [ CPU TIME: 604.953834 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.417141 GB ] [ VIRT MEM : 7.755180 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.561674 s ] [ CPU TIME: 605.043800 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 1.417141 GB ] [ VIRT MEM : 7.755180 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.592239 s ] [ CPU TIME: 607.133965 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.417141 GB ] [ VIRT MEM : 7.755180 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.594999 s ] [ CPU TIME: 607.328926 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 1.417336 GB ] [ VIRT MEM : 7.755180 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.608550 s ] [ CPU TIME: 608.287926 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.417336 GB ] [ VIRT MEM : 7.755180 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.609384 s ] [ CPU TIME: 608.347601 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.417336 GB ] [ VIRT MEM : 7.755180 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.624080 s ] [ CPU TIME: 609.387888 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 1.417336 GB ] [ VIRT MEM : 7.755180 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.624963 s ] [ CPU TIME: 609.450217 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.417336 GB ] [ VIRT MEM : 7.755180 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.625322 s ] [ CPU TIME: 609.476047 s ] <<<<< ..
* Nuclear repulsion energy 161.2755759497845
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 1.417336 GB ] [ VIRT MEM : 7.755180 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.635295 s ] [ CPU TIME: 610.181616 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.422867 GB ] [ VIRT MEM : 7.758167 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.642213 s ] [ CPU TIME: 610.671313 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 1.422867 GB ] [ VIRT MEM : 7.758167 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.643056 s ] [ CPU TIME: 610.731069 s ] <<<<< ..
* Target maximum memory (GB) 2000
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.422867 GB ] [ VIRT MEM : 7.758167 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.654414 s ] [ CPU TIME: 611.535216 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.423954 GB ] [ VIRT MEM : 7.758167 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.695481 s ] [ CPU TIME: 614.440191 s ] <<<<< ..
* Energy of state 1 -208.8286146939649
* 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 : 1.424023 GB ] [ VIRT MEM : 7.761417 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.742052 s ] [ CPU TIME: 617.721569 s ] <<<<< ..
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 1.424023 GB ] [ VIRT MEM : 7.761417 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.742974 s ] [ CPU TIME: 617.786877 s ] <<<<< ..
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 1.424023 GB ] [ VIRT MEM : 7.764404 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.744638 s ] [ CPU TIME: 617.902980 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.424023 GB ] [ VIRT MEM : 7.764404 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.745054 s ] [ CPU TIME: 617.932898 s ] <<<<< ..
* Number of generators 1
.. >>>>> [ RES MEM : 1.424023 GB ] [ VIRT MEM : 7.764404 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.745429 s ] [ CPU TIME: 617.959504 s ] <<<<< ..
* Number of selectors 1
* Number of comb teeth 1
* Number of core MOs 5
* pt2_n_tasks_max 1
* PT2 Energy denominator -208.8286146939649
* Estimated memory/thread (Gb) 0.1490116119384766E-06
* Number of virtual MOs 0
* Number of active MOs 90
Active MOs:
6 7 8 9 10 11
12 13 14 15 16 17
18 19 20 21 22 23
24 25 26 27 28 29
30 31 32 33 34 35
36 37 38 39 40 41
42 43 44 45 46 47
48 49 50 51 52 53
54 55 56 57 58 59
60 61 62 63 64 65
66 67 68 69 70 71
72 73 74 75 76 77
78 79 80 81 82 83
84 85 86 87 88 89
90 91 92 93 94 95
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 1.426350 GB ] [ VIRT MEM : 7.776051 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.786782 s ] [ CPU TIME: 620.265018 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 1.426601 GB ] [ VIRT MEM : 7.776051 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.279992 s ] [ CPU TIME: 633.370817 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.427376 GB ] [ VIRT MEM : 7.776051 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.286910 s ] [ CPU TIME: 633.836000 s ] <<<<< ..
* Number of generators 1
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Saved determinants 5
* Number of unique beta determinants 5
* Number of unique alpha determinants 5
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.427410 GB ] [ VIRT MEM : 7.776058 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.445640 s ] [ CPU TIME: 644.836260 s ] <<<<< ..
* Number of selectors 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio -0.1878819621687308E-12
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -208.82861469
# PT2 -0.86033435 0.00000000
# rPT2 -0.60509714 0.00000000
#
# E+PT2 -209.68894905 0.00000000
# E+rPT2 -209.43371183 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -208.828614693965
Variance = 2.27930196795799
PT norm = 0.649470526766374
PT2 = -0.860334351874519
rPT2 = -0.605097138699983
E+PT2 = -209.688949045839 +/- 0.000000000000000E+000
E+rPT2 = -209.433711832665 +/- 0.000000000000000E+000
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.427410 GB ] [ VIRT MEM : 7.776058 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.448118 s ] [ CPU TIME: 645.009327 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 = 161.275575949785
Ven = -809.776249303366
Vee = 231.032971155942
Vecp = 0.000000000000000E+000
T = 208.639087503674
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.427444 GB ] [ VIRT MEM : 7.776058 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.592784 s ] [ CPU TIME: 655.101171 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.427444 GB ] [ VIRT MEM : 7.776058 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.596278 s ] [ CPU TIME: 655.335480 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.427444 GB ] [ VIRT MEM : 7.776058 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.599630 s ] [ CPU TIME: 655.561961 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.427681 GB ] [ VIRT MEM : 7.776058 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.624765 s ] [ CPU TIME: 657.287141 s ] <<<<< ..
* Energy of state 1 -208.8473778486742
* S^2 of state 1 0.000000000000000
* Saved determinants 5
--------------------------------------------------------------------------------
* Number of unique beta determinants 5
* Number of unique alpha determinants 5
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.427853 GB ] [ VIRT MEM : 7.776058 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.699329 s ] [ CPU TIME: 662.452649 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 1.427853 GB ] [ VIRT MEM : 7.776058 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.699729 s ] [ CPU TIME: 662.480758 s ] <<<<< ..
* Number of selectors 5
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -208.8473778486742
.. >>>>> [ RES MEM : 1.431877 GB ] [ VIRT MEM : 7.779968 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.706999 s ] [ CPU TIME: 662.988302 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 1.431877 GB ] [ VIRT MEM : 7.779968 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.707401 s ] [ CPU TIME: 663.016817 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) 0.4932375065982342E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
4 -209.6647088360 0.00 2.2486989883 0.3675837091 0.3404
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.434628 GB ] [ VIRT MEM : 7.782238 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.067748 s ] [ CPU TIME: 678.098264 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 1.434628 GB ] [ VIRT MEM : 7.782238 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.068130 s ] [ CPU TIME: 678.125628 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 0.3043944653435613E-01
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -208.84737785
# PT2 -0.81733099 0.00000000
# rPT2 -0.59764604 0.00000000
#
# E+PT2 -209.66470884 0.00000000
# E+rPT2 -209.44502389 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -208.847377848674
Variance = 2.24869898829113
PT norm = 0.606286820788670
PT2 = -0.817330987349983
rPT2 = -0.597646039459300
E+PT2 = -209.664708836024 +/- 0.000000000000000E+000
E+rPT2 = -209.445023888133 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.275575949785
Ven = -809.733052233222
Vee = 230.964118228268
Vecp = 0.000000000000000E+000
T = 208.645980206495
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6051 -210.35235379
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.434772 GB ] [ VIRT MEM : 7.782238 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.130126 s ] [ CPU TIME: 682.395765 s ] <<<<< ..
* Energy of state 1 -208.8576555339851
* S^2 of state 1 0.3966630666015595E-02
* Saved determinants 10
--------------------------------------------------------------------------------
* Number of unique beta determinants 7
* Number of unique alpha determinants 6
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.434940 GB ] [ VIRT MEM : 7.782238 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.180357 s ] [ CPU TIME: 685.906448 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 1.434940 GB ] [ VIRT MEM : 7.782238 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.180730 s ] [ CPU TIME: 685.932994 s ] <<<<< ..
* Number of selectors 10
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -208.8576555339851
.. >>>>> [ RES MEM : 1.434940 GB ] [ VIRT MEM : 7.782238 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.185062 s ] [ CPU TIME: 686.239455 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 1.434940 GB ] [ VIRT MEM : 7.782238 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.185439 s ] [ CPU TIME: 686.266718 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) 0.4986527189612388E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
9 -209.6508103892 0.00 2.2317568654 0.3370557451 0.3091
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.434940 GB ] [ VIRT MEM : 7.782238 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.511637 s ] [ CPU TIME: 701.437624 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 1.434940 GB ] [ VIRT MEM : 7.782238 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.512027 s ] [ CPU TIME: 701.465162 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 0.4667063114940586E-01
Summary at N_det = 10
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -208.85765553
# PT2 -0.79315486 0.00000000
# rPT2 -0.59321001 0.00000000
#
# E+PT2 -209.65081039 0.00000000
# E+rPT2 -209.45086555 0.00000000
# ============ =============================
N_det = 10
N_states = 1
* State 1
< S^2 > = 3.966630666015595E-003
E = -208.857655533985
Variance = 2.23175686542390
PT norm = 0.580565022262377
PT2 = -0.793154855241578
rPT2 = -0.593210012494562
E+PT2 = -209.650810389227 +/- 0.000000000000000E+000
E+rPT2 = -209.450865546480 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.275575949785
Ven = -809.704700792279
Vee = 230.922979211490
Vecp = 0.000000000000000E+000
T = 208.648490097020
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5976 -210.23204435
-0.6051 -210.31175030
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.434982 GB ] [ VIRT MEM : 7.782238 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.554425 s ] [ CPU TIME: 704.368805 s ] <<<<< ..
* Energy of state 1 -208.8665759167275
* S^2 of state 1 0.8687992775203369E-03
* Saved determinants 20
--------------------------------------------------------------------------------
* Number of unique beta determinants 12
* Number of unique alpha determinants 12
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.435078 GB ] [ VIRT MEM : 7.782238 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.609672 s ] [ CPU TIME: 708.223262 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 1.435078 GB ] [ VIRT MEM : 7.782238 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.610057 s ] [ CPU TIME: 708.251075 s ] <<<<< ..
* Number of selectors 20
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -208.8665759167275
.. >>>>> [ RES MEM : 1.435078 GB ] [ VIRT MEM : 7.782238 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.614484 s ] [ CPU TIME: 708.564190 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 1.435078 GB ] [ VIRT MEM : 7.782238 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.614880 s ] [ CPU TIME: 708.592298 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) 0.5094831436872482E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
19 -209.6426700941 0.00 2.2104946694 0.3234952209 0.3782
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.435387 GB ] [ VIRT MEM : 7.782238 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.009839 s ] [ CPU TIME: 726.818811 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 1.435387 GB ] [ VIRT MEM : 7.782238 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.010220 s ] [ CPU TIME: 726.845169 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 0.6080034842007415E-01
Summary at N_det = 20
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -208.86657592
# PT2 -0.77609418 0.00000000
# rPT2 -0.58639742 0.00000000
#
# E+PT2 -209.64267009 0.00000000
# E+rPT2 -209.45297333 0.00000000
# ============ =============================
N_det = 20
N_states = 1
* State 1
< S^2 > = 8.687992775203369E-004
E = -208.866575916728
Variance = 2.21049466942098
PT norm = 0.568766402749549
PT2 = -0.776094177332373
rPT2 = -0.586397415781050
E+PT2 = -209.642670094060 +/- 0.000000000000000E+000
E+rPT2 = -209.452973332509 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.275575949785
Ven = -809.725863880164
Vee = 230.917632862059
Vecp = 0.000000000000000E+000
T = 208.666079151592
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5932 -209.63440199
-0.5976 -209.84850079
-0.6051 -210.07261751
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.436108 GB ] [ VIRT MEM : 7.782238 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.052315 s ] [ CPU TIME: 729.684010 s ] <<<<< ..
* Energy of state 1 -208.8770329513191
* S^2 of state 1 0.4327925478377684E-02
* Saved determinants 40
--------------------------------------------------------------------------------
* Number of unique beta determinants 18
* Number of unique alpha determinants 18
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.436172 GB ] [ VIRT MEM : 7.782238 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.105537 s ] [ CPU TIME: 733.379937 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 1.436172 GB ] [ VIRT MEM : 7.782238 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.105926 s ] [ CPU TIME: 733.408173 s ] <<<<< ..
* Number of selectors 40
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -208.8770329513191
.. >>>>> [ RES MEM : 1.436172 GB ] [ VIRT MEM : 7.782238 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.110551 s ] [ CPU TIME: 733.735129 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 1.436172 GB ] [ VIRT MEM : 7.782238 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.110937 s ] [ CPU TIME: 733.763091 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) 0.5311439931392670E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
39 -209.6318677719 0.00 2.1827497726 0.3087082146 0.4948
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.436687 GB ] [ VIRT MEM : 7.782379 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.627147 s ] [ CPU TIME: 761.327414 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 1.436687 GB ] [ VIRT MEM : 7.782379 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.627541 s ] [ CPU TIME: 761.353287 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 0.7744482557812368E-01
Summary at N_det = 40
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -208.87703295
# PT2 -0.75483482 0.00000000
# rPT2 -0.57677855 0.00000000
#
# E+PT2 -209.63186777 0.00000000
# E+rPT2 -209.45381150 0.00000000
# ============ =============================
N_det = 40
N_states = 1
* State 1
< S^2 > = 4.327925478377684E-003
E = -208.877032951319
Variance = 2.18274977258546
PT norm = 0.555615167693731
PT2 = -0.754834820570154
rPT2 = -0.576778545565560
E+PT2 = -209.631867771889 +/- 0.000000000000000E+000
E+rPT2 = -209.453811496885 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.275575949785
Ven = -809.786848780934
Vee = 230.933762466876
Vecp = 0.000000000000000E+000
T = 208.700477412954
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5864 -209.50407054
-0.5932 -209.55395469
-0.5976 -209.67021031
-0.6051 -209.84885055
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.438114 GB ] [ VIRT MEM : 7.794262 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.673047 s ] [ CPU TIME: 764.461424 s ] <<<<< ..
* Energy of state 1 -208.8897612049715
* S^2 of state 1 0.7992342513845807E-02
* Saved determinants 80
--------------------------------------------------------------------------------
* Number of unique beta determinants 33
* Number of unique alpha determinants 33
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.438274 GB ] [ VIRT MEM : 7.794262 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.745885 s ] [ CPU TIME: 769.513111 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 1.438274 GB ] [ VIRT MEM : 7.794262 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.746272 s ] [ CPU TIME: 769.540939 s ] <<<<< ..
* Number of selectors 80
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -208.8897612049715
.. >>>>> [ RES MEM : 1.438274 GB ] [ VIRT MEM : 7.794262 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.750923 s ] [ CPU TIME: 769.869930 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 1.438274 GB ] [ VIRT MEM : 7.794262 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.751306 s ] [ CPU TIME: 769.897472 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) 0.5744656920433045E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
78 -209.6215364458 0.00 2.1527729137 0.2924475006 0.6988
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.438709 GB ] [ VIRT MEM : 7.794262 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.470252 s ] [ CPU TIME: 815.177147 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 1.438709 GB ] [ VIRT MEM : 7.794262 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.470639 s ] [ CPU TIME: 815.203878 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 0.9746950611770480E-01
Summary at N_det = 80
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -208.88976120
# PT2 -0.73177524 0.00000000
# rPT2 -0.56619340 0.00000000
#
# E+PT2 -209.62153645 0.00000000
# E+rPT2 -209.45595460 0.00000000
# ============ =============================
N_det = 80
N_states = 1
* State 1
< S^2 > = 7.992342513845807E-003
E = -208.889761204972
Variance = 2.15277291366914
PT norm = 0.540784153407163
PT2 = -0.731775240864635
rPT2 = -0.566193397053525
E+PT2 = -209.621536445836 +/- 0.000000000000000E+000
E+rPT2 = -209.455954602025 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.275575949785
Ven = -809.807417457101
Vee = 230.924931857289
Vecp = 0.000000000000000E+000
T = 208.717148445055
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5768 -209.57058804
-0.5864 -209.53983568
-0.5932 -209.55532840
-0.5976 -209.62056435
-0.6051 -209.73967169
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.439678 GB ] [ VIRT MEM : 7.794331 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.537455 s ] [ CPU TIME: 819.778833 s ] <<<<< ..
* Energy of state 1 -208.9057332311894
* S^2 of state 1 0.1327101880460335E-01
* Saved determinants 160
--------------------------------------------------------------------------------
* Number of unique beta determinants 69
* Number of unique alpha determinants 69
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.439732 GB ] [ VIRT MEM : 7.794331 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.591368 s ] [ CPU TIME: 823.538511 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 1.439732 GB ] [ VIRT MEM : 7.794331 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.591721 s ] [ CPU TIME: 823.564044 s ] <<<<< ..
* Number of selectors 160
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -208.9057332311894
.. >>>>> [ RES MEM : 1.439732 GB ] [ VIRT MEM : 7.794331 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.596300 s ] [ CPU TIME: 823.892370 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 1.439732 GB ] [ VIRT MEM : 7.794331 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.596683 s ] [ CPU TIME: 823.920041 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) 0.6611090898513794E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
140 -209.6097230727 0.361E-02 2.1119854844 0.2746199669 1.0670
154 -209.6109290293 0.00 2.1157677834 0.2747525431 1.1188
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.439922 GB ] [ VIRT MEM : 7.794331 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.732236 s ] [ CPU TIME: 898.930826 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 1.439922 GB ] [ VIRT MEM : 7.794331 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.732632 s ] [ CPU TIME: 898.956457 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 0.1223481055546821
Summary at N_det = 160
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -208.90573323
# PT2 -0.70519580 0.00000000
# rPT2 -0.55320211 0.00000000
#
# E+PT2 -209.61092903 0.00000000
# E+rPT2 -209.45893534 0.00000000
# ============ =============================
N_det = 160
N_states = 1
* State 1
< S^2 > = 1.327101880460335E-002
E = -208.905733231189
Variance = 2.11576778335721
PT norm = 0.524168430064162
PT2 = -0.705195798063027
rPT2 = -0.553202111181059
E+PT2 = -209.610929029252 +/- 0.000000000000000E+000
E+rPT2 = -209.458935342370 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.275575949785
Ven = -809.804119237341
Vee = 230.896826585948
Vecp = 0.000000000000000E+000
T = 208.725983470418
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5662 -209.58586287
-0.5768 -209.57936567
-0.5864 -209.56031928
-0.5932 -209.56436892
-0.5976 -209.60262978
-0.6051 -209.68115451
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.447514 GB ] [ VIRT MEM : 7.798401 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.842437 s ] [ CPU TIME: 906.360671 s ] <<<<< ..
* Energy of state 1 -208.9277354747151
* S^2 of state 1 0.2218597583384064E-01
* Saved determinants 320
--------------------------------------------------------------------------------
* Number of unique beta determinants 118
* Number of unique alpha determinants 118
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.447674 GB ] [ VIRT MEM : 7.798401 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.932481 s ] [ CPU TIME: 912.534020 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 1.447674 GB ] [ VIRT MEM : 7.798401 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.932876 s ] [ CPU TIME: 912.562108 s ] <<<<< ..
* Number of selectors 320
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -208.9277354747151
.. >>>>> [ RES MEM : 1.447674 GB ] [ VIRT MEM : 7.798401 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.937517 s ] [ CPU TIME: 912.890006 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 1.447674 GB ] [ VIRT MEM : 7.798401 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.937902 s ] [ CPU TIME: 912.917912 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) 0.8343958854675293E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
137 -209.5948906872 0.381E-02 2.0546238080 0.2528444635 1.0013
313 -209.5985300588 0.00 2.0610861699 0.2543034179 1.8232
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.447746 GB ] [ VIRT MEM : 7.798401 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.780082 s ] [ CPU TIME: 1038.359217 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 1.447746 GB ] [ VIRT MEM : 7.798401 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.780467 s ] [ CPU TIME: 1038.384621 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 0.1563628167770137
Summary at N_det = 320
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -208.92773547
# PT2 -0.67079458 0.00000000
# rPT2 -0.53479451 0.00000000
#
# E+PT2 -209.59853006 0.00000000
# E+rPT2 -209.46252999 0.00000000
# ============ =============================
N_det = 320
N_states = 1
* State 1
< S^2 > = 2.218597583384064E-002
E = -208.927735474715
Variance = 2.06108616989883
PT norm = 0.504285056197907
PT2 = -0.670794584098848
rPT2 = -0.534794511857024
E+PT2 = -209.598530058814 +/- 0.000000000000000E+000
E+rPT2 = -209.462529986572 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.275575949785
Ven = -809.792722913641
Vee = 230.853335420827
Vecp = 0.000000000000000E+000
T = 208.736076068314
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5532 -209.56696490
-0.5662 -209.57409021
-0.5768 -209.57448241
-0.5864 -209.56556702
-0.5932 -209.56693604
-0.5976 -209.58979934
-0.6051 -209.64065732
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.458637 GB ] [ VIRT MEM : 7.932224 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.109335 s ] [ CPU TIME: 1061.563247 s ] <<<<< ..
* Energy of state 1 -208.9567585519313
* S^2 of state 1 0.3198273558755690E-01
* Saved determinants 640
--------------------------------------------------------------------------------
* Number of unique beta determinants 205
* Number of unique alpha determinants 205
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.458637 GB ] [ VIRT MEM : 7.932224 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.335487 s ] [ CPU TIME: 1077.142418 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 1.458637 GB ] [ VIRT MEM : 7.932224 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.335883 s ] [ CPU TIME: 1077.170857 s ] <<<<< ..
* Number of selectors 640
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -208.9567585519313
.. >>>>> [ RES MEM : 1.458637 GB ] [ VIRT MEM : 7.932224 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.340670 s ] [ CPU TIME: 1077.509303 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 1.458637 GB ] [ VIRT MEM : 7.932224 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.341065 s ] [ CPU TIME: 1077.537691 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) 0.1180969476699829E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -209.4459315712 0.158 1.9425963425 0.1632243857 1.1708
378 -209.5829596272 0.303E-02 2.0016851909 0.2274342783 2.1708
607 -209.5837252970 0.226E-02 1.9972936466 0.2282318663 3.1840
630 -209.5843712912 0.00 1.9937457319 0.2288356051 3.2813
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.459637 GB ] [ VIRT MEM : 7.932224 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.640588 s ] [ CPU TIME: 1304.750624 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 1.459637 GB ] [ VIRT MEM : 7.932224 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.640975 s ] [ CPU TIME: 1304.776915 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 0.2005752790293660
Summary at N_det = 640
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -208.95675855
# PT2 -0.62761274 0.00000000
# rPT2 -0.51073776 0.00000000
#
# E+PT2 -209.58437129 0.00000000
# E+rPT2 -209.46749631 0.00000000
# ============ =============================
N_det = 640
N_states = 1
* State 1
< S^2 > = 3.198273558755690E-002
E = -208.956758551931
Variance = 1.99374573192341
PT norm = 0.478367646328197
PT2 = -0.627612739285060
rPT2 = -0.510737755891843
E+PT2 = -209.584371291216 +/- 0.000000000000000E+000
E+rPT2 = -209.467496307823 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.275575949785
Ven = -809.888548324159
Vee = 230.871250704475
Vecp = 0.000000000000000E+000
T = 208.784963117968
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5348 -209.57293396
-0.5532 -209.57055285
-0.5662 -209.57292168
-0.5768 -209.57336996
-0.5864 -209.56860314
-0.5932 -209.56898382
-0.5976 -209.58278566
=========== ===================
* Number of unique alpha determinants 352
* Number of unique beta determinants 352
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.460075 GB ] [ VIRT MEM : 7.932224 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.702260 s ] [ CPU TIME: 1309.003848 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 1.460075 GB ] [ VIRT MEM : 7.932224 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.703201 s ] [ CPU TIME: 1309.071532 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 1.460075 GB ] [ VIRT MEM : 7.932224 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.704326 s ] [ CPU TIME: 1309.151831 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.460075 GB ] [ VIRT MEM : 7.932224 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.705041 s ] [ CPU TIME: 1309.202986 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.460075 GB ] [ VIRT MEM : 7.932224 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.705391 s ] [ CPU TIME: 1309.228212 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) 0.2861980348825455E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -208.9568728749 0.032347 0.196E-01
2 -208.9942136295 0.035028 0.162E-02
3 -208.9946567456 0.033666 0.623E-04
4 -208.9947023709 0.033879 0.320E-05
5 -208.9947045165 0.033801 0.101E-06
6 -208.9947046408 0.033791 0.179E-08
7 -208.9947046430 0.033791 0.263E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.460793 GB ] [ VIRT MEM : 7.932224 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.787694 s ] [ CPU TIME: 1315.130223 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.460793 GB ] [ VIRT MEM : 7.932224 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.788086 s ] [ CPU TIME: 1315.158813 s ] <<<<< ..
* Energy of state 1 -208.9947046430387
* S^2 of state 1 0.3379126322765744E-01
* Saved determinants 1280
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.461006 GB ] [ VIRT MEM : 7.932224 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.912400 s ] [ CPU TIME: 1323.164003 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 1.461006 GB ] [ VIRT MEM : 7.932224 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.912790 s ] [ CPU TIME: 1323.192268 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 55
* pt2_n_tasks_max 1
* PT2 Energy denominator -208.9947046430387
.. >>>>> [ RES MEM : 1.461006 GB ] [ VIRT MEM : 7.932224 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.923624 s ] [ CPU TIME: 1323.967225 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 1.461006 GB ] [ VIRT MEM : 7.932224 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.924001 s ] [ CPU TIME: 1323.994676 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 55
* pt2_n_tasks_max 1
* Number of tasks 1280
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1874277591705322E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -209.5691616532 0.395E-03 1.9023589374 0.1992203713 1.8766
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.459110 GB ] [ VIRT MEM : 7.929161 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.248462 s ] [ CPU TIME: 1482.103160 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 1.459110 GB ] [ VIRT MEM : 7.929161 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.248868 s ] [ CPU TIME: 1482.129359 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 55
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.2574123441356685
Summary at N_det = 1280
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -208.99470464
# PT2 -0.57463779 0.00024083
# rPT2 -0.47913921 0.00020081
#
# E+PT2 -209.56934244 0.00024083
# E+rPT2 -209.47384385 0.00020081
# ============ =============================
N_det = 1280
N_states = 1
* State 1
< S^2 > = 3.379126322765744E-002
E = -208.994704643039
Variance = 1.90230670329795
PT norm = 0.446444650096026
PT2 = -0.574637793892086
rPT2 = -0.479139205073461
E+PT2 = -209.569342436931 +/- 2.408298036057498E-004
E+rPT2 = -209.473843848112 +/- 2.008064939065366E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.275575949785
Ven = -809.850290654758
Vee = 230.787757630503
Vecp = 0.000000000000000E+000
T = 208.792252431432
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5107 -209.57009369
-0.5348 -209.57120847
-0.5532 -209.57057377
-0.5662 -209.57179711
-0.5768 -209.57222092
-0.5864 -209.56962376
-0.5932 -209.56974220
=========== ===================
* Number of unique alpha determinants 612
* Number of unique beta determinants 612
.. >>>>> [ RES MEM : 1.459263 GB ] [ VIRT MEM : 7.929222 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.081078 s ] [ CPU TIME: 1498.263400 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) 0.5327600985765457E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -208.9947145614 0.033734 0.217E-01
2 -209.0406416920 0.042078 0.140E-02
3 -209.0410695818 0.041000 0.414E-04
4 -209.0411106588 0.041526 0.555E-06
5 -209.0411114783 0.041539 0.139E-07
6 -209.0411114984 0.041541 0.384E-09
7 -209.0411114990 0.041542 0.744E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.461212 GB ] [ VIRT MEM : 7.930378 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.122790 s ] [ CPU TIME: 1501.157800 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.461212 GB ] [ VIRT MEM : 7.930378 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.123187 s ] [ CPU TIME: 1501.186717 s ] <<<<< ..
* Energy of state 1 -209.0411114989690
* S^2 of state 1 0.4154161380691163E-01
* Saved determinants 2560
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.461212 GB ] [ VIRT MEM : 7.930378 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.228879 s ] [ CPU TIME: 1506.929394 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 1.461212 GB ] [ VIRT MEM : 7.930378 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.229269 s ] [ CPU TIME: 1506.957710 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 72
* pt2_n_tasks_max 1
* PT2 Energy denominator -209.0411114989690
.. >>>>> [ RES MEM : 1.461212 GB ] [ VIRT MEM : 7.930378 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.238371 s ] [ CPU TIME: 1507.608934 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 1.461212 GB ] [ VIRT MEM : 7.930378 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.238727 s ] [ CPU TIME: 1507.634646 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 72
* pt2_n_tasks_max 1
* Number of tasks 2560
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.3260622620582580E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -209.5562753211 0.582E-03 1.7932416392 0.1687593145 3.5934
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.470520 GB ] [ VIRT MEM : 7.940968 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.268506 s ] [ CPU TIME: 1783.513210 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 1.470520 GB ] [ VIRT MEM : 7.940968 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.268923 s ] [ CPU TIME: 1783.543327 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 72
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.3252912162232844
Summary at N_det = 2560
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -209.04111150
# PT2 -0.51511966 0.00034764
# rPT2 -0.44075417 0.00029745
#
# E+PT2 -209.55623116 0.00034764
# E+rPT2 -209.48186567 0.00029745
# ============ =============================
N_det = 2560
N_states = 1
* State 1
< S^2 > = 4.154161380691163E-002
E = -209.041111498969
Variance = 1.79321756110041
PT norm = 0.410759379365891
PT2 = -0.515119656870286
rPT2 = -0.440754172600405
E+PT2 = -209.556231155839 +/- 3.476371123020671E-004
E+rPT2 = -209.481865671569 +/- 2.974503219869847E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.275575949785
Ven = -809.888108518107
Vee = 230.726313475765
Vecp = 0.000000000000000E+000
T = 208.845107593588
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4791 -209.57397585
-0.5107 -209.57237828
-0.5348 -209.57226742
-0.5532 -209.57170711
-0.5662 -209.57222443
-0.5768 -209.57242170
-0.5864 -209.57082883
=========== ===================
* Number of unique alpha determinants 1050
* Number of unique beta determinants 1050
.. >>>>> [ RES MEM : 1.470543 GB ] [ VIRT MEM : 7.940968 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.329878 s ] [ CPU TIME: 1787.767868 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) 0.1001660153269768E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -209.0411587169 0.041550 0.238E-01
2 -209.0966475832 0.045231 0.154E-02
3 -209.0971969237 0.043759 0.401E-04
4 -209.0972454481 0.044164 0.730E-06
5 -209.0972465616 0.044186 0.278E-07
6 -209.0972466028 0.044183 0.885E-09
7 -209.0972466041 0.044184 0.214E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.475906 GB ] [ VIRT MEM : 7.945568 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.519198 s ] [ CPU TIME: 1801.127354 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.474674 GB ] [ VIRT MEM : 7.943268 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.519811 s ] [ CPU TIME: 1801.171158 s ] <<<<< ..
* Energy of state 1 -209.0972466040915
* S^2 of state 1 0.4418429621737714E-01
* Saved determinants 5120
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.474674 GB ] [ VIRT MEM : 7.943268 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.821247 s ] [ CPU TIME: 1818.856165 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 1.474674 GB ] [ VIRT MEM : 7.943268 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.821654 s ] [ CPU TIME: 1818.885793 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 89
* pt2_n_tasks_max 1
* PT2 Energy denominator -209.0972466040915
.. >>>>> [ RES MEM : 1.474674 GB ] [ VIRT MEM : 7.943268 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.830236 s ] [ CPU TIME: 1819.500818 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 1.474674 GB ] [ VIRT MEM : 7.943268 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.830641 s ] [ CPU TIME: 1819.530142 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 89
* pt2_n_tasks_max 1
* Number of tasks 5120
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.6033262014389038E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -209.5446054220 0.568E-03 1.6496426938 0.1372151007 6.4965
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.523994 GB ] [ VIRT MEM : 7.988033 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.890600 s ] [ CPU TIME: 2315.183754 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 1.523994 GB ] [ VIRT MEM : 7.988033 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.890999 s ] [ CPU TIME: 2315.212648 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 89
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.4052936834907188
Summary at N_det = 5120
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -209.09724660
# PT2 -0.44834240 0.00020805
# rPT2 -0.39417613 0.00018292
#
# E+PT2 -209.54558900 0.00020805
# E+rPT2 -209.49142273 0.00018292
# ============ =============================
N_det = 5120
N_states = 1
* State 1
< S^2 > = 4.418429621737714E-002
E = -209.097246604091
Variance = 1.65470722761456
PT norm = 0.370697219981757
PT2 = -0.448342400800712
rPT2 = -0.394176125303058
E+PT2 = -209.545589004892 +/- 2.080526722511586E-004
E+rPT2 = -209.491422729395 +/- 1.829168868713846E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.275575949785
Ven = -809.858599149643
Vee = 230.618532810044
Vecp = 0.000000000000000E+000
T = 208.867243785723
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4408 -209.57230126
-0.4791 -209.57297810
-0.5107 -209.57249587
-0.5348 -209.57241125
-0.5532 -209.57206826
-0.5662 -209.57233258
-0.5768 -209.57244305
=========== ===================
* Number of unique alpha determinants 1750
* Number of unique beta determinants 1750
.. >>>>> [ RES MEM : 1.524628 GB ] [ VIRT MEM : 7.988033 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.961313 s ] [ CPU TIME: 2320.140589 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) 0.1887467131018639E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -209.0972765743 0.044188 0.246E-01
2 -209.1612485886 0.045544 0.147E-02
3 -209.1618935780 0.043812 0.529E-04
4 -209.1619573987 0.044058 0.131E-05
5 -209.1619593723 0.044059 0.631E-07
6 -209.1619594555 0.044053 0.222E-08
7 -209.1619594587 0.044054 0.766E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.536354 GB ] [ VIRT MEM : 7.999512 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.110016 s ] [ CPU TIME: 2330.670616 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.532738 GB ] [ VIRT MEM : 7.992622 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.110964 s ] [ CPU TIME: 2330.738214 s ] <<<<< ..
* Energy of state 1 -209.1619594587460
* S^2 of state 1 0.4405410071347420E-01
* Saved determinants 10240
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.529957 GB ] [ VIRT MEM : 7.988033 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.416574 s ] [ CPU TIME: 2344.669773 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 1.529957 GB ] [ VIRT MEM : 7.988033 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.416998 s ] [ CPU TIME: 2344.700413 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 100
* pt2_n_tasks_max 2
* PT2 Energy denominator -209.1619594587460
.. >>>>> [ RES MEM : 1.529068 GB ] [ VIRT MEM : 7.988033 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.426376 s ] [ CPU TIME: 2345.363778 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 1.529068 GB ] [ VIRT MEM : 7.988033 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.426811 s ] [ CPU TIME: 2345.394594 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 100
* pt2_n_tasks_max 2
* Number of tasks 10673
* Number of fragmented tasks 433
* Number of threads for PT2 72
* Memory (Gb) 0.1158214986324310
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -209.5389193468 0.100E-02 1.4871559680 0.1073318112 6.2595
11 -209.5392936625 0.392E-03 1.4886870661 0.1074055052 7.5275
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.673885 GB ] [ VIRT MEM : 8.129036 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46.457903 s ] [ CPU TIME: 2983.610509 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 1.673885 GB ] [ VIRT MEM : 8.129036 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46.458342 s ] [ CPU TIME: 2983.642406 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 0.4943978312420551
Summary at N_det = 10240
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -209.16195946
# PT2 -0.37751627 0.00035794
# rPT2 -0.34089922 0.00032322
#
# E+PT2 -209.53947573 0.00035794
# E+rPT2 -209.50285868 0.00032322
# ============ =============================
N_det = 10240
N_states = 1
* State 1
< S^2 > = 4.405410071347420E-002
E = -209.161959458746
Variance = 1.49022744504957
PT norm = 0.327739407052456
PT2 = -0.377516270651728
rPT2 = -0.340899221976667
E+PT2 = -209.539475729398 +/- 3.579359094110275E-004
E+rPT2 = -209.502858680723 +/- 3.232180505096633E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.275575949785
Ven = -809.863509188191
Vee = 230.526746120507
Vecp = 0.000000000000000E+000
T = 208.899227659154
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3942 -209.57603311
-0.4408 -209.57449046
-0.4791 -209.57418118
-0.5107 -209.57365462
-0.5348 -209.57341459
-0.5532 -209.57308055
-0.5662 -209.57314713
=========== ===================
* Number of unique alpha determinants 2957
* Number of unique beta determinants 2957
.. >>>>> [ RES MEM : 1.676006 GB ] [ VIRT MEM : 8.125130 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46.585296 s ] [ CPU TIME: 2992.615201 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) 0.3602065891027451E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -209.1619684071 0.044053 0.244E-01
2 -209.2320137208 0.040998 0.140E-02
3 -209.2327287437 0.039420 0.477E-04
4 -209.2327959090 0.039561 0.896E-06
5 -209.2327975501 0.039546 0.479E-07
6 -209.2327976200 0.039537 0.147E-08
7 -209.2327976226 0.039537 0.366E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.695545 GB ] [ VIRT MEM : 8.148281 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46.959958 s ] [ CPU TIME: 3019.521090 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.688232 GB ] [ VIRT MEM : 8.134411 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46.961463 s ] [ CPU TIME: 3019.629822 s ] <<<<< ..
* Energy of state 1 -209.2327976226406
* S^2 of state 1 0.3953702464285951E-01
* Saved determinants 20480
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.685417 GB ] [ VIRT MEM : 8.129040 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47.375914 s ] [ CPU TIME: 3037.750424 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 1.685417 GB ] [ VIRT MEM : 8.129040 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47.376357 s ] [ CPU TIME: 3037.782756 s ] <<<<< ..
* Number of selectors 20480
* Number of comb teeth 100
* pt2_n_tasks_max 3
* PT2 Energy denominator -209.2327976226406
.. >>>>> [ RES MEM : 1.684498 GB ] [ VIRT MEM : 8.126362 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47.388133 s ] [ CPU TIME: 3038.627778 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 1.684498 GB ] [ VIRT MEM : 8.126362 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47.388573 s ] [ CPU TIME: 3038.659582 s ] <<<<< ..
* Number of selectors 20480
* Number of comb teeth 100
* pt2_n_tasks_max 3
* Number of tasks 21710
* Number of fragmented tasks 615
* Number of threads for PT2 72
* Memory (Gb) 0.2267618238925934
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -209.5384190632 0.324E-03 1.3029725546 0.0799449409 8.3135
8 -209.5383741966 0.699E-03 1.3046729441 0.0798273745 9.7545
10 -209.5377000468 0.643E-03 1.3014159095 0.0796684759 11.6658
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.924618 GB ] [ VIRT MEM : 8.339886 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 59.833604 s ] [ CPU TIME: 3924.148962 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 1.924618 GB ] [ VIRT MEM : 8.339886 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 59.834039 s ] [ CPU TIME: 3924.180553 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 0.5887064992711456
Summary at N_det = 20480
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -209.23279762
# PT2 -0.30487902 0.00058025
# rPT2 -0.28237808 0.00053743
#
# E+PT2 -209.53767664 0.00058025
# E+rPT2 -209.51517570 0.00053743
# ============ =============================
N_det = 20480
N_states = 1
* State 1
< S^2 > = 3.953702464285951E-002
E = -209.232797622641
Variance = 1.30085895563282
PT norm = 0.282283049555265
PT2 = -0.304879017203918
rPT2 = -0.282378081226620
E+PT2 = -209.537676639845 +/- 5.802512247367772E-004
E+rPT2 = -209.515175703867 +/- 5.374270390047085E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.275575949785
Ven = -809.894961315070
Vee = 230.436027668533
Vecp = 0.000000000000000E+000
T = 208.950560074112
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3409 -209.57460820
-0.3942 -209.57519847
-0.4408 -209.57468342
-0.4791 -209.57447123
-0.5107 -209.57411426
-0.5348 -209.57390797
-0.5532 -209.57364756
=========== ===================
* Number of unique alpha determinants 5268
* Number of unique beta determinants 5268
.. >>>>> [ RES MEM : 1.926479 GB ] [ VIRT MEM : 8.339886 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 60.616117 s ] [ CPU TIME: 3962.918217 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) 0.7000835612416267E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -209.2328076977 0.039534 0.223E-01
2 -209.3043572402 0.031989 0.115E-02
3 -209.3050497613 0.030727 0.452E-04
4 -209.3051187179 0.030715 0.868E-06
5 -209.3051205089 0.030678 0.413E-07
6 -209.3051205832 0.030667 0.155E-08
7 -209.3051205860 0.030667 0.484E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.961281 GB ] [ VIRT MEM : 8.383896 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 61.665295 s ] [ CPU TIME: 4038.260534 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.946705 GB ] [ VIRT MEM : 8.356056 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 61.667770 s ] [ CPU TIME: 4038.438726 s ] <<<<< ..
* Energy of state 1 -209.3051205860271
* S^2 of state 1 0.3066693665814435E-01
* Saved determinants 40960
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.934650 GB ] [ VIRT MEM : 8.341324 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 64.803749 s ] [ CPU TIME: 4077.879084 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 1.934650 GB ] [ VIRT MEM : 8.341324 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 64.804251 s ] [ CPU TIME: 4077.915284 s ] <<<<< ..
* Number of selectors 40960
* Number of comb teeth 100
* pt2_n_tasks_max 5
* PT2 Energy denominator -209.3051205860271
.. >>>>> [ RES MEM : 1.934090 GB ] [ VIRT MEM : 8.341324 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 64.819193 s ] [ CPU TIME: 4078.972680 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 1.934090 GB ] [ VIRT MEM : 8.341324 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 64.819964 s ] [ CPU TIME: 4079.027531 s ] <<<<< ..
* Number of selectors 40960
* Number of comb teeth 100
* pt2_n_tasks_max 5
* Number of tasks 56261
* Number of fragmented tasks 12727
* Number of threads for PT2 72
* Memory (Gb) 0.4486424744129181
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -209.5418365615 0.145E-02 1.0988773892 0.0564559752 10.3131
8 -209.5426216203 0.918E-03 1.1047539026 0.0565561789 11.8903
9 -209.5422111467 0.890E-03 1.1029433173 0.0564598250 13.7130
10 -209.5420996914 0.801E-03 1.1033264515 0.0564068998 16.8065
15 -209.5419004218 0.595E-03 1.1007400416 0.0564108751 17.9378
18 -209.5416212570 0.574E-03 1.0991399396 0.0563592865 19.8125
20 -209.5415571637 0.532E-03 1.0992158271 0.0563316793 21.8981
22 -209.5413114147 0.512E-03 1.0975468579 0.0562927041 25.3322
28 -209.5414224338 0.385E-03 1.0974993034 0.0563420752 26.6532
29 -209.5414578298 0.373E-03 1.0974925770 0.0563535989 28.3121
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.223007 GB ] [ VIRT MEM : 8.584866 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 94.414456 s ] [ CPU TIME: 6183.610745 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 2.223007 GB ] [ VIRT MEM : 8.584866 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 94.414951 s ] [ CPU TIME: 6183.646173 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 0.6805951872265662
Summary at N_det = 40960
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -209.30512059
# PT2 -0.23622284 0.00037828
# rPT2 -0.22362526 0.00035811
#
# E+PT2 -209.54134343 0.00037828
# E+rPT2 -209.52874585 0.00035811
# ============ =============================
N_det = 40960
N_states = 1
* State 1
< S^2 > = 3.066693665814435E-002
E = -209.305120586027
Variance = 1.09685210591365
PT norm = 0.237346690696377
PT2 = -0.236222842045266
rPT2 = -0.223625259325951
E+PT2 = -209.541343428072 +/- 3.782822782299128E-004
E+rPT2 = -209.528745845353 +/- 3.581087748972465E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.275575949785
Ven = -809.945730916293
Vee = 230.349434274662
Vecp = 0.000000000000000E+000
T = 209.015600105820
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2824 -209.58039658
-0.3409 -209.57791067
-0.3942 -209.57720083
-0.4408 -209.57645471
-0.4791 -209.57602255
-0.5107 -209.57559144
-0.5348 -209.57530472
=========== ===================
* Number of unique alpha determinants 10085
* Number of unique beta determinants 10084
.. >>>>> [ RES MEM : 2.228355 GB ] [ VIRT MEM : 8.584866 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 94.991196 s ] [ CPU TIME: 6224.748636 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) 0.1385598108172417
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -209.3051219421 0.030670 0.182E-01
2 -209.3705853422 0.019050 0.812E-03
3 -209.3711734171 0.018286 0.452E-04
4 -209.3712424593 0.018224 0.952E-06
5 -209.3712444583 0.018189 0.503E-07
6 -209.3712445506 0.018179 0.169E-08
7 -209.3712445540 0.018179 0.635E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.294334 GB ] [ VIRT MEM : 8.678707 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 98.708465 s ] [ CPU TIME: 6489.477383 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.265125 GB ] [ VIRT MEM : 8.623035 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 98.713002 s ] [ CPU TIME: 6489.803773 s ] <<<<< ..
* Energy of state 1 -209.3712445540355
* S^2 of state 1 0.1817875501330769E-01
* Saved determinants 81920
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.233330 GB ] [ VIRT MEM : 8.587841 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 99.907880 s ] [ CPU TIME: 6537.763376 s ] <<<<< ..
* Number of generators 81920
.. >>>>> [ RES MEM : 2.233330 GB ] [ VIRT MEM : 8.587841 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 99.908461 s ] [ CPU TIME: 6537.805741 s ] <<<<< ..
* Number of selectors 81920
* Number of comb teeth 100
* pt2_n_tasks_max 9
* PT2 Energy denominator -209.3712445540355
.. >>>>> [ RES MEM : 2.244904 GB ] [ VIRT MEM : 8.597630 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 99.936048 s ] [ CPU TIME: 6539.785419 s ] <<<<< ..
* Number of generators 81920
.. >>>>> [ RES MEM : 2.244904 GB ] [ VIRT MEM : 8.597630 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 99.936631 s ] [ CPU TIME: 6539.827280 s ] <<<<< ..
* Number of selectors 81920
* Number of comb teeth 100
* pt2_n_tasks_max 9
* Number of tasks 129214
* Number of fragmented tasks 20188
* Number of threads for PT2 72
* Memory (Gb) 0.8924037754535675
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -209.5468346492 0.139E-02 0.8875069594 0.0382781368 11.3679
4 -209.5453992401 0.183E-02 0.8819594055 0.0379047620 12.8857
5 -209.5458997076 0.140E-02 0.8865934863 0.0379258429 14.1062
6 -209.5465670448 0.133E-02 0.8915342803 0.0379845855 16.0228
7 -209.5465682997 0.111E-02 0.8903444190 0.0380185308 17.7254
8 -209.5466128356 0.968E-03 0.8899773463 0.0380578011 19.9468
9 -209.5465299738 0.854E-03 0.8895589300 0.0380488576 24.1449
10 -209.5463960590 0.774E-03 0.8884402474 0.0380379068 25.7245
13 -209.5468122295 0.651E-03 0.8899507167 0.0381196350 28.9356
15 -209.5473262100 0.664E-03 0.8938014360 0.0381814150 31.0882
18 -209.5474148714 0.570E-03 0.8941453907 0.0382006320 35.5469
22 -209.5475322092 0.509E-03 0.8960064967 0.0381859106 38.8673
24 -209.5474235404 0.481E-03 0.8950803691 0.0381704640 40.9178
26 -209.5472787533 0.460E-03 0.8936973615 0.0381564041 41.9847
27 -209.5473799837 0.454E-03 0.8944144973 0.0381681852 44.7897
28 -209.5473945943 0.446E-03 0.8945581822 0.0381657097 45.8780
29 -209.5475957528 0.476E-03 0.8955314459 0.0382056405 48.9597
32 -209.5475133712 0.441E-03 0.8951095744 0.0381875513 51.7729
33 -209.5476290110 0.443E-03 0.8959391363 0.0382028316 53.2184
35 -209.5475012375 0.414E-03 0.8950534450 0.0381834668 55.7847
36 -209.5473217076 0.441E-03 0.8940895602 0.0381482419 56.8116
38 -209.5473468244 0.418E-03 0.8937053115 0.0381695313 58.5128
39 -209.5474873009 0.431E-03 0.8944232542 0.0381984062 61.0008
41 -209.5474889126 0.401E-03 0.8947400678 0.0381904331 62.2854
42 -209.5474542883 0.393E-03 0.8944468073 0.0381875962 63.3597
43 -209.5474450460 0.383E-03 0.8943737352 0.0381858496 66.7114
47 -209.5476304749 0.345E-03 0.8955776311 0.0382125027 68.4518
49 -209.5476435808 0.331E-03 0.8957828289 0.0382131967 69.8058
50 -209.5475926494 0.328E-03 0.8953226041 0.0382099649 71.5304
51 -209.5474683308 0.331E-03 0.8947823615 0.0381799049 72.8598
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.969948 GB ] [ VIRT MEM : 9.216633 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 173.160211 s ] [ CPU TIME: 11752.080978 s ] <<<<< ..
* Number of generators 81920
.. >>>>> [ RES MEM : 2.969948 GB ] [ VIRT MEM : 9.216633 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 173.160799 s ] [ CPU TIME: 11752.122900 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 0.7617216863581614
Summary at N_det = 81920
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -209.37124455
# PT2 -0.17622378 0.00033147
# rPT2 -0.16974300 0.00031928
#
# E+PT2 -209.54746833 0.00033147
# E+rPT2 -209.54098756 0.00031928
# ============ =============================
N_det = 81920
N_states = 1
* State 1
< S^2 > = 1.817875501330769E-002
E = -209.371244554035
Variance = 0.894782361492829
PT norm = 0.195396788296889
PT2 = -0.176223776747858
rPT2 = -0.169743004964810
E+PT2 = -209.547468330783 +/- 3.314661653529195E-004
E+rPT2 = -209.540987559000 +/- 3.192762292892519E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.275575949785
Ven = -810.013900977342
Vee = 230.292043805659
Vecp = 0.000000000000000E+000
T = 209.075036667863
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2236 -209.57955212
-0.2824 -209.57992796
-0.3409 -209.57876440
-0.3942 -209.57814863
-0.4408 -209.57751654
-0.4791 -209.57709132
-0.5107 -209.57668906
=========== ===================
* Number of unique beta determinants 21230
* Number of unique alpha determinants 21244
.. >>>>> [ RES MEM : 2.960766 GB ] [ VIRT MEM : 9.204811 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 177.407229 s ] [ CPU TIME: 11918.792400 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) 0.2801678068935871
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -209.3712450316 0.018178 0.120E-01
2 -209.4188486545 0.006861 0.359E-03
3 -209.4192044907 0.006569 0.378E-04
4 -209.4192510549 0.006529 0.102E-05
5 -209.4192529095 0.006515 0.605E-07
6 -209.4192530259 0.006509 0.185E-08
7 -209.4192530303 0.006509 0.638E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.100410 GB ] [ VIRT MEM : 9.399155 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 192.497746 s ] [ CPU TIME: 12943.434245 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.042046 GB ] [ VIRT MEM : 9.288307 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 192.505925 s ] [ CPU TIME: 12944.022453 s ] <<<<< ..
* Energy of state 1 -209.4192530303246
* S^2 of state 1 0.6508630934739591E-02
* Saved determinants 163840
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.972412 GB ] [ VIRT MEM : 9.214573 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 194.809821 s ] [ CPU TIME: 13008.789139 s ] <<<<< ..
* Number of generators 163840
.. >>>>> [ RES MEM : 2.972412 GB ] [ VIRT MEM : 9.214573 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 194.810614 s ] [ CPU TIME: 13008.845618 s ] <<<<< ..
* Number of selectors 163840
* Number of comb teeth 100
* pt2_n_tasks_max 17
* PT2 Energy denominator -209.4192530303246
.. >>>>> [ RES MEM : 2.987381 GB ] [ VIRT MEM : 9.232101 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 194.867697 s ] [ CPU TIME: 13012.887913 s ] <<<<< ..
* Number of generators 163840
.. >>>>> [ RES MEM : 2.987381 GB ] [ VIRT MEM : 9.232101 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 194.868454 s ] [ CPU TIME: 13012.942163 s ] <<<<< ..
* Number of selectors 163840
* Number of comb teeth 100
* pt2_n_tasks_max 17
* Number of tasks 266159
* Number of fragmented tasks 28018
* Number of threads for PT2 72
* Memory (Gb) 1.779926377534866
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -209.5486096216 0.124E-02 0.7066540849 0.0258320113 25.2834
5 -209.5506284568 0.138E-02 0.7203855227 0.0261203415 28.2904
6 -209.5514240195 0.139E-02 0.7265482841 0.0262259541 30.3116
7 -209.5518991217 0.127E-02 0.7286782902 0.0263276035 33.1893
8 -209.5521009308 0.103E-02 0.7312956783 0.0263179419 38.7403
10 -209.5524072492 0.830E-03 0.7314344084 0.0264329525 48.7277
13 -209.5529669537 0.738E-03 0.7368869289 0.0264789180 50.1434
14 -209.5530071237 0.683E-03 0.7361013666 0.0265192327 52.3033
15 -209.5531678212 0.656E-03 0.7376015880 0.0265265871 54.5659
17 -209.5532809410 0.580E-03 0.7369006212 0.0265986911 58.7453
18 -209.5532099938 0.551E-03 0.7369277410 0.0265759439 62.4393
20 -209.5528450377 0.532E-03 0.7345419243 0.0265096460 66.2253
22 -209.5526722168 0.511E-03 0.7336612804 0.0264810197 67.9564
23 -209.5525598803 0.501E-03 0.7330433110 0.0264603710 71.3334
24 -209.5525695067 0.480E-03 0.7325533864 0.0264778627 74.3123
25 -209.5523470383 0.512E-03 0.7308645189 0.0264455342 77.5683
27 -209.5521571995 0.516E-03 0.7291349946 0.0264272972 82.7696
28 -209.5520993018 0.471E-03 0.7288280540 0.0264095406 84.1035
29 -209.5521634971 0.459E-03 0.7295500963 0.0264038754 87.1853
30 -209.5522955172 0.463E-03 0.7302058204 0.0264322563 93.1617
32 -209.5523262836 0.434E-03 0.7305677705 0.0264318322 96.3876
34 -209.5523051276 0.443E-03 0.7304753016 0.0264196476 99.4553
35 -209.5524071383 0.442E-03 0.7309911485 0.0264412802 102.9454
36 -209.5523845327 0.431E-03 0.7304518391 0.0264504069 105.5045
39 -209.5524259101 0.406E-03 0.7308982926 0.0264492104 109.0179
40 -209.5525645170 0.408E-03 0.7315997210 0.0264741034 110.1899
41 -209.5525207318 0.400E-03 0.7315067302 0.0264605200 112.6493
42 -209.5525274659 0.390E-03 0.7319159919 0.0264535738 115.0115
43 -209.5525342863 0.381E-03 0.7321456655 0.0264478290 135.1913
54 -209.5523156842 0.334E-03 0.7311823847 0.0264007381 138.8419
55 -209.5523040332 0.328E-03 0.7311315996 0.0263966301 143.6894
58 -209.5523731797 0.320E-03 0.7317862386 0.0264068904 146.3102
60 -209.5523130532 0.312E-03 0.7314326600 0.0263944989 147.7754
61 -209.5523188979 0.307E-03 0.7316666257 0.0263892553 149.3446
63 -209.5523276291 0.298E-03 0.7315683775 0.0263943785 153.5427
67 -209.5524390050 0.283E-03 0.7322383430 0.0264117386 155.9623
68 -209.5524043865 0.281E-03 0.7321470425 0.0264032265 159.8706
70 -209.5523790632 0.275E-03 0.7320277123 0.0263967585 160.9133
71 -209.5523549622 0.272E-03 0.7317157228 0.0263978624 162.8734
72 -209.5524283835 0.278E-03 0.7324737645 0.0264039157 164.9996
74 -209.5524020302 0.274E-03 0.7323578626 0.0263972897 175.3740
81 -209.5523244664 0.264E-03 0.7318572704 0.0263862771 176.9759
83 -209.5523455838 0.258E-03 0.7319503843 0.0263909113 179.4834
84 -209.5523539190 0.256E-03 0.7319287912 0.0263932879 181.5543
85 -209.5523690322 0.253E-03 0.7320447255 0.0263960872 183.7504
86 -209.5523242999 0.247E-03 0.7316836386 0.0263915512 186.1314
87 -209.5523572479 0.246E-03 0.7319516605 0.0263955620 187.9908
89 -209.5523263301 0.242E-03 0.7317028353 0.0263923055 189.6029
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.675602 GB ] [ VIRT MEM : 9.689453 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 385.198544 s ] [ CPU TIME: 26598.291377 s ] <<<<< ..
* Number of generators 163840
.. >>>>> [ RES MEM : 3.675602 GB ] [ VIRT MEM : 9.689453 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 385.199323 s ] [ CPU TIME: 26598.348651 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 0.8200149589823201
Summary at N_det = 163840
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -209.41925303
# PT2 -0.13306033 0.00023937
# rPT2 -0.12963918 0.00023321
#
# E+PT2 -209.55231336 0.00023937
# E+rPT2 -209.54889221 0.00023321
# ============ =============================
N_det = 163840
N_states = 1
* State 1
< S^2 > = 6.508630934739591E-003
E = -209.419253030325
Variance = 0.731658710545797
PT norm = 0.162449453711636
PT2 = -0.133060333179611
rPT2 = -0.129639177958684
E+PT2 = -209.552313363504 +/- 2.393661147611355E-004
E+rPT2 = -209.548892208283 +/- 2.332116988382279E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.275575949785
Ven = -810.076408537473
Vee = 230.261012517761
Vecp = 0.000000000000000E+000
T = 209.120567039603
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1697 -209.57444469
-0.2236 -209.57703610
-0.2824 -209.57814960
-0.3409 -209.57788125
-0.3942 -209.57764553
-0.4408 -209.57728794
-0.4791 -209.57701609
=========== ===================
* Number of unique beta determinants 46877
* Number of unique alpha determinants 46735
.. >>>>> [ RES MEM : 3.627930 GB ] [ VIRT MEM : 9.639420 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 392.567250 s ] [ CPU TIME: 27127.228489 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) 0.5731768235564232
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -209.4192534981 0.006509 0.492E-02
2 -209.4393326908 0.001362 0.302E-03
3 -209.4396960219 0.001294 0.226E-04
4 -209.4397572385 0.001347 0.419E-05
5 -209.4397640865 0.001363 0.725E-06
6 -209.4397648923 0.001366 0.195E-07
7 -209.4397649393 0.001365 0.136E-08
8 -209.4397649420 0.001365 0.761E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.462528 GB ] [ VIRT MEM : 9.639942 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 448.872356 s ] [ CPU TIME: 31129.991623 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.184235 GB ] [ VIRT MEM : 9.272255 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 448.935016 s ] [ CPU TIME: 31134.491846 s ] <<<<< ..
* Energy of state 1 -209.4397649419991
* S^2 of state 1 0.1364939825183371E-02
* Saved determinants 327680
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.185131 GB ] [ VIRT MEM : 9.270103 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 453.106207 s ] [ CPU TIME: 31226.521012 s ] <<<<< ..
* Number of generators 327678
.. >>>>> [ RES MEM : 3.185131 GB ] [ VIRT MEM : 9.270103 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 453.107366 s ] [ CPU TIME: 31226.604543 s ] <<<<< ..
* Number of selectors 327678
* Number of comb teeth 100
* pt2_n_tasks_max 33
* PT2 Energy denominator -209.4397649419991
.. >>>>> [ RES MEM : 3.224152 GB ] [ VIRT MEM : 9.310150 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 453.228287 s ] [ CPU TIME: 31235.288647 s ] <<<<< ..
* Number of generators 327678
.. >>>>> [ RES MEM : 3.224152 GB ] [ VIRT MEM : 9.310150 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 453.229433 s ] [ CPU TIME: 31235.371496 s ] <<<<< ..
* Number of selectors 327678
* Number of comb teeth 100
* pt2_n_tasks_max 33
* Number of tasks 498318
* Number of fragmented tasks 32181
* Number of threads for PT2 72
* Memory (Gb) 3.554971527531743
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -209.5537620802 0.163E-02 0.6622925026 0.0212398937 58.4104
6 -209.5544266016 0.129E-02 0.6606796012 0.0215602280 64.1624
7 -209.5545806780 0.109E-02 0.6617819745 0.0215672160 71.6154
8 -209.5551060600 0.973E-03 0.6653944959 0.0216565637 78.4555
9 -209.5549287784 0.873E-03 0.6641064691 0.0216255760 89.1742
11 -209.5554718590 0.855E-03 0.6675954126 0.0217154947 92.4438
13 -209.5547818474 0.825E-03 0.6638470694 0.0215662367 98.3012
14 -209.5550190756 0.800E-03 0.6657155242 0.0215927829 107.7784
15 -209.5548969468 0.754E-03 0.6649194301 0.0215707809 111.4369
17 -209.5548690375 0.767E-03 0.6642218167 0.0215713698 122.1336
20 -209.5551593220 0.669E-03 0.6656671816 0.0216266825 123.8664
21 -209.5552669318 0.616E-03 0.6663200900 0.0216477191 134.1056
22 -209.5552054832 0.591E-03 0.6657239772 0.0216453413 136.7305
24 -209.5551396997 0.542E-03 0.6659346753 0.0216164624 141.2394
25 -209.5553202362 0.551E-03 0.6667378146 0.0216555108 150.8854
26 -209.5552524293 0.534E-03 0.6666525655 0.0216334112 156.6321
29 -209.5557151428 0.507E-03 0.6695297868 0.0217226350 169.0172
30 -209.5557458895 0.491E-03 0.6698513786 0.0217298427 173.6546
31 -209.5557374983 0.474E-03 0.6698085819 0.0217245276 177.9776
32 -209.5557300187 0.459E-03 0.6691622336 0.0217416695 180.7582
33 -209.5557019271 0.446E-03 0.6693322661 0.0217284383 184.4121
35 -209.5556295044 0.436E-03 0.6685334020 0.0217314505 198.0213
38 -209.5556091603 0.440E-03 0.6679891705 0.0217357711 202.9564
39 -209.5556662210 0.432E-03 0.6688399356 0.0217303315 215.4984
42 -209.5556492969 0.402E-03 0.6681395189 0.0217468569 220.4347
43 -209.5556477183 0.393E-03 0.6682867418 0.0217393313 227.1547
45 -209.5557105399 0.380E-03 0.6688375019 0.0217503309 231.3852
47 -209.5556702256 0.374E-03 0.6686148623 0.0217375269 239.9367
48 -209.5556951210 0.385E-03 0.6689993511 0.0217424543 245.0065
49 -209.5557623910 0.383E-03 0.6695396494 0.0217515653 246.0774
50 -209.5557238667 0.378E-03 0.6693706012 0.0217454990 250.0752
52 -209.5557798099 0.368E-03 0.6697976160 0.0217538110 254.6076
53 -209.5557179122 0.367E-03 0.6691663782 0.0217500518 256.0644
54 -209.5557521542 0.361E-03 0.6693646053 0.0217575662 263.0985
55 -209.5558253693 0.362E-03 0.6693854798 0.0217813320 266.9644
56 -209.5558335361 0.356E-03 0.6693412301 0.0217854260 269.3194
58 -209.5558231538 0.343E-03 0.6694282055 0.0217794155 274.0254
60 -209.5558947997 0.320E-03 0.6697562703 0.0217960753 276.9407
62 -209.5559345774 0.311E-03 0.6700685276 0.0218003298 286.0355
63 -209.5559566736 0.307E-03 0.6705644719 0.0217996526 288.3384
64 -209.5559855054 0.303E-03 0.6709220080 0.0217985377 291.7644
69 -209.5558455715 0.294E-03 0.6700171016 0.0217693051 293.2225
70 -209.5558903076 0.293E-03 0.6703199019 0.0217769788 297.2414
71 -209.5558239973 0.296E-03 0.6698760464 0.0217654663 305.4859
72 -209.5558390468 0.293E-03 0.6699446738 0.0217684139 311.1274
75 -209.5558386818 0.286E-03 0.6699093588 0.0217714199 317.6864
77 -209.5557624301 0.284E-03 0.6693974124 0.0217585341 319.7383
78 -209.5558019370 0.283E-03 0.6695930717 0.0217662575 329.9276
80 -209.5559199556 0.274E-03 0.6705061715 0.0217823153 336.8784
85 -209.5559978188 0.264E-03 0.6708500582 0.0217965005 340.5095
87 -209.5561011520 0.269E-03 0.6714783621 0.0218144213 352.4866
89 -209.5561974197 0.272E-03 0.6722003864 0.0218270276 356.1764
90 -209.5562297754 0.271E-03 0.6725064932 0.0218302239 358.2424
92 -209.5561271881 0.257E-03 0.6720033386 0.0218111212 366.1385
97 -209.5561230562 0.253E-03 0.6719966568 0.0218086302 367.3875
98 -209.5561108190 0.251E-03 0.6718069814 0.0218089808 368.7055
100 -209.5561691774 0.252E-03 0.6722361863 0.0218178452 375.0834
101 -209.5561686910 0.249E-03 0.6722019541 0.0218179726 386.5604
104 -209.5560689371 0.244E-03 0.6712450914 0.0218114282 394.7283
105 -209.5560723087 0.242E-03 0.6711784859 0.0218146145 397.2024
111 -209.5559836259 0.232E-03 0.6704802674 0.0218018399 400.0832
112 -209.5559560987 0.231E-03 0.6702432662 0.0217988186 402.9972
113 -209.5559888222 0.232E-03 0.6703873543 0.0218056212 411.3304
114 -209.5559790795 0.230E-03 0.6702673400 0.0218056715 417.6303
118 -209.5560471073 0.222E-03 0.6705790723 0.0218191062 423.6734
119 -209.5560694340 0.221E-03 0.6708601234 0.0218188756 425.1778
122 -209.5560649953 0.218E-03 0.6706956788 0.0218209047 432.7467
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.971180 GB ] [ VIRT MEM : 9.824623 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 887.371556 s ] [ CPU TIME: 62275.374972 s ] <<<<< ..
* Number of generators 327678
.. >>>>> [ RES MEM : 3.971180 GB ] [ VIRT MEM : 9.824623 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 887.372681 s ] [ CPU TIME: 62275.455988 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 0.8430045528134021
Summary at N_det = 327680
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -209.43976494
# PT2 -0.11630005 0.00021752
# rPT2 -0.11381647 0.00021287
#
# E+PT2 -209.55606500 0.00021752
# E+rPT2 -209.55358142 0.00021287
# ============ =============================
N_det = 327680
N_states = 1
* State 1
< S^2 > = 1.364939825183371E-003
E = -209.439764941999
Variance = 0.670695678760613
PT norm = 0.147719005759848
PT2 = -0.116300053302311
rPT2 = -0.113816474855448
E+PT2 = -209.556064995301 +/- 2.175170773187610E-004
E+rPT2 = -209.553581416855 +/- 2.128720173233953E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.275575949785
Ven = -810.107663330577
Vee = 230.248927997218
Vecp = 0.000000000000000E+000
T = 209.143394441576
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1296 -209.58731201
-0.1697 -209.57808059
-0.2236 -209.57832015
-0.2824 -209.57875510
-0.3409 -209.57841693
-0.3942 -209.57814827
-0.4408 -209.57780862
=========== ===================
* Number of unique beta determinants 88807
* Number of unique alpha determinants 88300
.. >>>>> [ RES MEM : 4.080715 GB ] [ VIRT MEM : 9.910076 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 902.956142 s ] [ CPU TIME: 63384.181503 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) 1.131614863872528
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -209.4397649683 0.001365 0.117E-02
2 -209.4444711593 0.001403 0.336E-03
3 -209.4448171081 0.001526 0.571E-04
4 -209.4449763069 0.001583 0.234E-04
5 -209.4450114724 0.001575 0.125E-05
6 -209.4450152259 0.001560 0.235E-06
7 -209.4450156151 0.001558 0.165E-07
8 -209.4450156517 0.001556 0.165E-08
9 -209.4450156550 0.001557 0.141E-09
10 -209.4450156553 0.001557 0.858E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.461224 GB ] [ VIRT MEM : 10.401882 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1049.966515 s ] [ CPU TIME: 73773.259425 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.846069 GB ] [ VIRT MEM : 9.667984 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1050.042018 s ] [ CPU TIME: 73778.671750 s ] <<<<< ..
* Energy of state 1 -209.4450156552637
* S^2 of state 1 0.1556727412480386E-02
* Saved determinants 655360
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.840347 GB ] [ VIRT MEM : 9.659191 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1058.149611 s ] [ CPU TIME: 73922.492821 s ] <<<<< ..
* Number of generators 655353
.. >>>>> [ RES MEM : 3.840347 GB ] [ VIRT MEM : 9.659191 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1058.151472 s ] [ CPU TIME: 73922.624902 s ] <<<<< ..
* Number of selectors 655353
* Number of comb teeth 100
* pt2_n_tasks_max 66
* PT2 Energy denominator -209.4450156552637
.. >>>>> [ RES MEM : 3.918167 GB ] [ VIRT MEM : 9.737812 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1058.486112 s ] [ CPU TIME: 73946.325483 s ] <<<<< ..
* Number of generators 655353
.. >>>>> [ RES MEM : 3.918167 GB ] [ VIRT MEM : 9.737812 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1058.487964 s ] [ CPU TIME: 73946.456979 s ] <<<<< ..
* Number of selectors 655353
* Number of comb teeth 100
* pt2_n_tasks_max 66
* Number of tasks 978920
* Number of fragmented tasks 33671
* Number of threads for PT2 72
* Memory (Gb) 7.105098576508462
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -209.5558545127 0.208E-02 0.6458927901 0.0205839030 90.2109
4 -209.5563667711 0.151E-02 0.6532766183 0.0205585240 105.4886
6 -209.5552277444 0.126E-02 0.6440263262 0.0203963230 114.4205
7 -209.5554570342 0.108E-02 0.6443639726 0.0204765287 122.4831
8 -209.5554635819 0.882E-03 0.6453353566 0.0204425594 145.3149
9 -209.5554798356 0.775E-03 0.6450543013 0.0204500869 160.9120
11 -209.5555312445 0.624E-03 0.6453204177 0.0204732057 164.6151
12 -209.5552890434 0.650E-03 0.6429041707 0.0204674772 173.0719
13 -209.5552696740 0.597E-03 0.6429483324 0.0204519613 187.3081
15 -209.5560611319 0.760E-03 0.6502179468 0.0205234302 201.4699
19 -209.5561114255 0.626E-03 0.6488593910 0.0205702662 214.3434
20 -209.5561162729 0.560E-03 0.6486039641 0.0205828900 237.2169
22 -209.5560836393 0.508E-03 0.6479166575 0.0205929021 240.0321
23 -209.5559619715 0.500E-03 0.6469562761 0.0205751634 243.1629
24 -209.5561853530 0.529E-03 0.6484255364 0.0206156211 270.2239
28 -209.5561806692 0.481E-03 0.6483258173 0.0206024277 275.3219
29 -209.5561556349 0.465E-03 0.6478564417 0.0206038017 295.2969
30 -209.5561269879 0.450E-03 0.6475308995 0.0206032875 301.6289
31 -209.5560778857 0.438E-03 0.6475075367 0.0205896384 312.2335
32 -209.5561510096 0.430E-03 0.6480080580 0.0205990434 315.6231
33 -209.5562062428 0.421E-03 0.6481549714 0.0206140986 323.6455
34 -209.5561592416 0.411E-03 0.6478188189 0.0206048124 333.6809
35 -209.5563094691 0.432E-03 0.6488735570 0.0206213119 338.8929
37 -209.5563142189 0.422E-03 0.6491058624 0.0206179557 340.9139
38 -209.5564032191 0.420E-03 0.6497651741 0.0206326537 355.9638
39 -209.5563884807 0.409E-03 0.6497205864 0.0206283364 357.8094
40 -209.5564712164 0.408E-03 0.6500540062 0.0206469093 363.9791
41 -209.5564876569 0.398E-03 0.6500720764 0.0206504879 372.9720
42 -209.5566214979 0.368E-03 0.6507969101 0.0206767719 378.1150
43 -209.5565266768 0.371E-03 0.6502063969 0.0206584335 394.6940
46 -209.5565793874 0.359E-03 0.6508725347 0.0206598808 396.9339
47 -209.5566161802 0.353E-03 0.6511585580 0.0206642531 398.5249
48 -209.5566702813 0.350E-03 0.6518907787 0.0206586973 406.5619
49 -209.5566775780 0.342E-03 0.6521762892 0.0206521149 416.1509
50 -209.5567263645 0.339E-03 0.6524586893 0.0206601793 427.8725
51 -209.5568269421 0.347E-03 0.6532619569 0.0206735747 440.3749
54 -209.5568543068 0.337E-03 0.6532293145 0.0206816358 450.3239
56 -209.5567974241 0.327E-03 0.6529365323 0.0206682185 452.2832
58 -209.5569652332 0.308E-03 0.6540622310 0.0206922242 466.7613
60 -209.5569985200 0.300E-03 0.6542654561 0.0206974634 472.0661
62 -209.5569650176 0.299E-03 0.6539526688 0.0206952448 475.8869
63 -209.5569915879 0.295E-03 0.6539538700 0.0207037221 490.1380
67 -209.5569415311 0.291E-03 0.6534765695 0.0206970723 497.9941
69 -209.5571182115 0.288E-03 0.6547051873 0.0207227642 505.9929
70 -209.5571358320 0.284E-03 0.6548070422 0.0207256001 511.8089
71 -209.5571158019 0.281E-03 0.6546840252 0.0207223850 527.4379
75 -209.5571716848 0.278E-03 0.6551203997 0.0207277862 539.0407
76 -209.5571845912 0.275E-03 0.6553008629 0.0207281508 541.3969
78 -209.5571994458 0.268E-03 0.6551955831 0.0207364825 551.0139
79 -209.5571329238 0.264E-03 0.6544832665 0.0207350618 556.1349
80 -209.5571280772 0.261E-03 0.6544275302 0.0207338098 559.4829
81 -209.5571319414 0.258E-03 0.6542993118 0.0207375419 563.7925
82 -209.5571492993 0.255E-03 0.6542894671 0.0207429078 572.7509
83 -209.5571139833 0.254E-03 0.6541051338 0.0207361938 573.7751
84 -209.5570919205 0.252E-03 0.6539315277 0.0207344165 588.1459
86 -209.5570615579 0.248E-03 0.6538591674 0.0207257032 602.3219
89 -209.5570717498 0.241E-03 0.6538001378 0.0207305355 608.5710
92 -209.5570129562 0.245E-03 0.6535415887 0.0207158169 612.9250
93 -209.5570262571 0.243E-03 0.6535745402 0.0207192155 618.2307
95 -209.5569569028 0.243E-03 0.6531360488 0.0207074059 625.0039
97 -209.5569078558 0.240E-03 0.6528090328 0.0206997600 647.9304
103 -209.5569864258 0.235E-03 0.6530465261 0.0207188919 659.9679
104 -209.5569795773 0.230E-03 0.6529973829 0.0207184947 664.7668
105 -209.5569943294 0.229E-03 0.6530713625 0.0207221493 669.9979
107 -209.5569896293 0.225E-03 0.6530455844 0.0207212948 677.6089
111 -209.5570165736 0.221E-03 0.6533956401 0.0207207784 685.7562
112 -209.5570222162 0.219E-03 0.6533814380 0.0207229571 689.0879
113 -209.5570436589 0.218E-03 0.6535073334 0.0207264537 696.3486
114 -209.5570705417 0.218E-03 0.6537059896 0.0207302972 704.2908
120 -209.5570665132 0.208E-03 0.6536906516 0.0207304953 718.7522
122 -209.5570525324 0.205E-03 0.6535649659 0.0207285738 721.4863
123 -209.5570431079 0.204E-03 0.6535354445 0.0207259590 742.2540
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.311527 GB ] [ VIRT MEM : 9.964451 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1803.535713 s ] [ CPU TIME: 127189.207204 s ] <<<<< ..
* Number of generators 655353
.. >>>>> [ RES MEM : 4.311527 GB ] [ VIRT MEM : 9.964451 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1803.539364 s ] [ CPU TIME: 127189.466152 s ] <<<<< ..
* Number of selectors 655353
* Number of comb teeth 100
* pt2_n_tasks_max 66
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8488574461480033
Summary at N_det = 655360
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -209.44501566
# PT2 -0.11202745 0.00020356
# rPT2 -0.10975272 0.00019943
#
# E+PT2 -209.55704311 0.00020356
# E+rPT2 -209.55476838 0.00019943
# ============ =============================
N_det = 655360
N_states = 1
* State 1
< S^2 > = 1.556727412480386E-003
E = -209.445015655264
Variance = 0.653535444479541
PT norm = 0.143965131117513
PT2 = -0.112027452633666
rPT2 = -0.109752722215342
E+PT2 = -209.557043107897 +/- 2.035612946550931E-004
E+rPT2 = -209.554768377479 +/- 1.994279589587118E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.275575949785
Ven = -810.112472590407
Vee = 230.238876477887
Vecp = 0.000000000000000E+000
T = 209.153004507472
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1138 -209.58682549
-0.1296 -209.58723227
-0.1697 -209.57925737
-0.2236 -209.57896390
-0.2824 -209.57915532
-0.3409 -209.57878982
-0.3942 -209.57850920
=========== ===================
* Number of unique beta determinants 166174
* Number of unique alpha determinants 166336
.. >>>>> [ RES MEM : 3.677761 GB ] [ VIRT MEM : 9.408840 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1837.117576 s ] [ CPU TIME: 129575.065680 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) 2.229788187891245
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -209.4450156645 0.001557 0.506E-03
2 -209.4471321934 0.001889 0.668E-04
3 -209.4471988432 0.001926 0.929E-05
4 -209.4472185965 0.001985 0.253E-05
5 -209.4472225101 0.002003 0.122E-06
6 -209.4472228470 0.002002 0.386E-07
7 -209.4472229216 0.002002 0.494E-08
8 -209.4472229339 0.002001 0.642E-09
9 -209.4472229354 0.002001 0.706E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.825169 GB ] [ VIRT MEM : 10.850571 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2123.224008 s ] [ CPU TIME: 149635.667726 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.653454 GB ] [ VIRT MEM : 9.384251 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2123.356119 s ] [ CPU TIME: 149641.499094 s ] <<<<< ..
* Energy of state 1 -209.4472229353740
* S^2 of state 1 0.2000846975659528E-02
* Saved determinants 1310720
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.590267 GB ] [ VIRT MEM : 9.231312 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2142.790327 s ] [ CPU TIME: 149898.622136 s ] <<<<< ..
* Number of generators 1310710
.. >>>>> [ RES MEM : 3.590267 GB ] [ VIRT MEM : 9.231312 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2142.793612 s ] [ CPU TIME: 149898.858348 s ] <<<<< ..
* Number of selectors 1310710
* Number of comb teeth 100
* pt2_n_tasks_max 132
* PT2 Energy denominator -209.4472229353740
.. >>>>> [ RES MEM : 3.695759 GB ] [ VIRT MEM : 9.338043 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2143.524978 s ] [ CPU TIME: 149950.549347 s ] <<<<< ..
* Number of generators 1310710
.. >>>>> [ RES MEM : 3.695759 GB ] [ VIRT MEM : 9.338043 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2143.528217 s ] [ CPU TIME: 149950.782431 s ] <<<<< ..
* Number of selectors 1310710
* Number of comb teeth 100
* pt2_n_tasks_max 132
* Number of tasks 1836435
* Number of fragmented tasks 34241
* Number of threads for PT2 72
* Memory (Gb) 14.20535286404192
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -209.5561345508 0.918E-03 0.6371143516 0.0201075101 187.1724
4 -209.5555356576 0.900E-03 0.6315527621 0.0200438204 213.2925
6 -209.5566494272 0.921E-03 0.6413094344 0.0201451365 246.1493
8 -209.5560297400 0.797E-03 0.6397496631 0.0199520895 267.9001
9 -209.5564907957 0.847E-03 0.6433266773 0.0200079601 307.2013
12 -209.5571438564 0.964E-03 0.6482182655 0.0201168723 332.9433
13 -209.5568908427 0.922E-03 0.6465758095 0.0200848802 351.4003
14 -209.5570592140 0.869E-03 0.6463184643 0.0201530295 371.6133
15 -209.5568882445 0.827E-03 0.6443598336 0.0201492267 387.1773
18 -209.5567910566 0.679E-03 0.6429856287 0.0201558408 421.1163
19 -209.5566871354 0.650E-03 0.6414428284 0.0201631121 447.3523
22 -209.5567487579 0.581E-03 0.6421714860 0.0201615312 466.7013
23 -209.5567388256 0.555E-03 0.6420458859 0.0201634936 479.9523
24 -209.5567617170 0.531E-03 0.6425723116 0.0201584839 495.3103
25 -209.5567324236 0.510E-03 0.6425872183 0.0201489870 506.7683
27 -209.5565908553 0.455E-03 0.6418870297 0.0201188328 531.1703
28 -209.5567285180 0.460E-03 0.6425192231 0.0201470352 541.6903
29 -209.5568573039 0.462E-03 0.6434957023 0.0201609250 575.5281
30 -209.5569996014 0.469E-03 0.6445780350 0.0201810141 599.4937
33 -209.5571234307 0.433E-03 0.6452677508 0.0201995439 604.0073
34 -209.5570783366 0.444E-03 0.6445218307 0.0202078852 649.8975
35 -209.5570272320 0.434E-03 0.6438176790 0.0202097984 679.3241
41 -209.5573591420 0.414E-03 0.6460019098 0.0202618930 686.9298
42 -209.5574502594 0.414E-03 0.6464689594 0.0202826128 734.6373
43 -209.5573906827 0.391E-03 0.6464394419 0.0202586422 756.4603
45 -209.5574042218 0.374E-03 0.6462872672 0.0202669896 761.2133
47 -209.5574257708 0.358E-03 0.6466940614 0.0202664349 773.9903
49 -209.5576459124 0.383E-03 0.6484593013 0.0202952049 789.5243
50 -209.5577501703 0.390E-03 0.6489693954 0.0203153638 822.0063
53 -209.5576038882 0.377E-03 0.6485863337 0.0202765000 829.3883
54 -209.5576518742 0.373E-03 0.6490552461 0.0202791576 841.0653
55 -209.5575872943 0.372E-03 0.6485311294 0.0202726780 843.7573
58 -209.5573615638 0.358E-03 0.6470896384 0.0202328893 873.3356
60 -209.5573841894 0.348E-03 0.6472520607 0.0202345217 879.6187
62 -209.5574453941 0.340E-03 0.6476486049 0.0202439474 916.6193
68 -209.5575590390 0.301E-03 0.6485330740 0.0202569283 924.5443
69 -209.5575747912 0.297E-03 0.6486592599 0.0202579357 942.0483
71 -209.5575852083 0.289E-03 0.6486475780 0.0202607794 982.6415
74 -209.5575454199 0.279E-03 0.6481006014 0.0202618686 987.3803
77 -209.5576468515 0.276E-03 0.6486748159 0.0202785987 1014.4883
80 -209.5576071797 0.271E-03 0.6482926581 0.0202758552 1036.4045
82 -209.5576509003 0.268E-03 0.6484910101 0.0202866320 1058.2776
84 -209.5576881865 0.264E-03 0.6488339015 0.0202891567 1074.1471
85 -209.5576988035 0.261E-03 0.6487495217 0.0202943735 1083.0453
86 -209.5577418948 0.262E-03 0.6490376136 0.0203000398 1084.2483
87 -209.5577249052 0.259E-03 0.6489112988 0.0202974143 1102.4383
89 -209.5576649356 0.257E-03 0.6483708312 0.0202909784 1121.9127
90 -209.5576845669 0.255E-03 0.6485649105 0.0202933637 1124.1713
91 -209.5577021977 0.253E-03 0.6485588738 0.0203001821 1138.5009
94 -209.5576834847 0.252E-03 0.6483010960 0.0203004616 1144.2233
96 -209.5576837853 0.253E-03 0.6484986157 0.0202954530 1156.7818
97 -209.5576892169 0.251E-03 0.6486623340 0.0202931685 1175.6383
98 -209.5577649284 0.259E-03 0.6493253015 0.0203001168 1177.6083
100 -209.5578350367 0.259E-03 0.6497283916 0.0203119971 1186.6841
104 -209.5578745249 0.264E-03 0.6499715327 0.0203193276 1213.7593
105 -209.5578955277 0.262E-03 0.6501600002 0.0203219427 1232.4363
110 -209.5578781912 0.255E-03 0.6502978644 0.0203130103 1253.9839
114 -209.5578748265 0.250E-03 0.6501371163 0.0203165275 1297.6323
120 -209.5579624724 0.240E-03 0.6507886842 0.0203277870 1325.8963
123 -209.5579644114 0.235E-03 0.6508258497 0.0203273090 1333.6363
124 -209.5579540930 0.234E-03 0.6507282051 0.0203257968 1366.8043
125 -209.5579566646 0.232E-03 0.6506638614 0.0203279545 1388.8963
128 -209.5579384638 0.227E-03 0.6506200984 0.0203227408 1400.4323
131 -209.5580140625 0.229E-03 0.6510106736 0.0203377947 1411.4434
136 -209.5580033128 0.221E-03 0.6509850292 0.0203346047 1421.2365
137 -209.5579978295 0.219E-03 0.6509652458 0.0203334320 1435.8783
141 -209.5580775043 0.217E-03 0.6514694624 0.0203467530 1439.8010
142 -209.5580975833 0.217E-03 0.6515018861 0.0203521633 1449.8673
143 -209.5580965874 0.215E-03 0.6514515222 0.0203531002 1458.0852
145 -209.5580713876 0.217E-03 0.6513144519 0.0203479111 1474.0385
146 -209.5580358122 0.211E-03 0.6510404348 0.0203438992 1479.5760
147 -209.5580023045 0.212E-03 0.6507502667 0.0203406953 1493.7114
150 -209.5579875631 0.210E-03 0.6506530561 0.0203382514 1497.5968
151 -209.5579778379 0.208E-03 0.6506314000 0.0203350880 1540.9244
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.789955 GB ] [ VIRT MEM : 10.370060 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3689.997962 s ] [ CPU TIME: 260377.913885 s ] <<<<< ..
* Number of generators 1310710
.. >>>>> [ RES MEM : 4.789955 GB ] [ VIRT MEM : 10.370060 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3690.001211 s ] [ CPU TIME: 260378.147620 s ] <<<<< ..
* Number of selectors 1310710
* 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 0.8507230842300733
Summary at N_det = 1310720
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -209.44722294
# PT2 -0.11075490 0.00020839
# rPT2 -0.10854758 0.00020424
#
# E+PT2 -209.55797784 0.00020839
# E+rPT2 -209.55577051 0.00020424
# ============ =============================
N_det = 1310720
N_states = 1
* State 1
< S^2 > = 2.000846975659528E-003
E = -209.447222935374
Variance = 0.650631399970577
PT norm = 0.142601150121551
PT2 = -0.110754902559183
rPT2 = -0.108547578006498
E+PT2 = -209.557977837933 +/- 2.083944335512335E-004
E+rPT2 = -209.555770513380 +/- 2.042411713552361E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.275575949785
Ven = -810.113928287604
Vee = 230.233587541013
Vecp = 0.000000000000000E+000
T = 209.157541861432
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1098 -209.64603309
-0.1138 -209.59723202
-0.1296 -209.58918185
-0.1697 -209.58048603
-0.2236 -209.57972165
-0.2824 -209.57969908
-0.3409 -209.57927281
=========== ===================
* Number of unique beta determinants 319159
* Number of unique alpha determinants 331806
.. >>>>> [ RES MEM : 4.821255 GB ] [ VIRT MEM : 10.837818 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3768.486023 s ] [ CPU TIME: 265912.874138 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) 4.456893499940634
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -209.4472229376 0.002001 0.207E-03
2 -209.4481460892 0.002315 0.757E-05
3 -209.4481549075 0.002329 0.122E-05
4 -209.4481566570 0.002354 0.157E-06
5 -209.4481570012 0.002368 0.335E-07
6 -209.4481570505 0.002370 0.253E-08
7 -209.4481570555 0.002371 0.289E-09
8 -209.4481570561 0.002371 0.387E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 6.914963 GB ] [ VIRT MEM : 13.617119 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4372.527982 s ] [ CPU TIME: 308152.323881 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.688454 GB ] [ VIRT MEM : 10.685955 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4372.772076 s ] [ CPU TIME: 308158.427542 s ] <<<<< ..
* Energy of state 1 -209.4481570560945
* S^2 of state 1 0.2370527495322015E-02
* Saved determinants 2621440
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.485149 GB ] [ VIRT MEM : 10.436970 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4405.688330 s ] [ CPU TIME: 308627.453222 s ] <<<<< ..
* Number of generators 2621399
.. >>>>> [ RES MEM : 4.485149 GB ] [ VIRT MEM : 10.436970 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4405.694429 s ] [ CPU TIME: 308627.891573 s ] <<<<< ..
* Number of selectors 2621399
* Number of comb teeth 100
* pt2_n_tasks_max 263
* PT2 Energy denominator -209.4481570560945
.. >>>>> [ RES MEM : 4.839466 GB ] [ VIRT MEM : 10.793270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4407.344560 s ] [ CPU TIME: 308728.268032 s ] <<<<< ..
* Number of generators 2621399
.. >>>>> [ RES MEM : 4.839466 GB ] [ VIRT MEM : 10.793270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4407.350623 s ] [ CPU TIME: 308728.704884 s ] <<<<< ..
* Number of selectors 2621399
* Number of comb teeth 100
* pt2_n_tasks_max 263
* Number of tasks 3509582
* Number of fragmented tasks 34364
* Number of threads for PT2 72
* Memory (Gb) 20.89087514106184
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -209.5592048865 0.357E-02 0.6561015827 0.0203003172 283.9390
4 -209.5582731062 0.261E-02 0.6500480586 0.0201225614 319.3551
5 -209.5579335586 0.198E-02 0.6472266212 0.0200850816 369.4501
6 -209.5577225364 0.161E-02 0.6451715776 0.0200788375 425.0807
7 -209.5575182039 0.137E-02 0.6443920145 0.0200144802 468.5640
8 -209.5578335274 0.118E-02 0.6466447110 0.0200738579 512.9740
9 -209.5570979621 0.128E-02 0.6422997467 0.0199372442 590.8551
12 -209.5574466630 0.103E-02 0.6451007843 0.0199770417 633.9250
13 -209.5572412083 0.969E-03 0.6427939538 0.0199691129 642.5705
14 -209.5573779757 0.906E-03 0.6430694337 0.0200167778 715.8428
15 -209.5574410276 0.845E-03 0.6426429763 0.0200488359 740.0740
16 -209.5571499870 0.843E-03 0.6409538302 0.0199922375 754.6179
18 -209.5568349268 0.795E-03 0.6379459755 0.0199780732 787.7480
19 -209.5568012827 0.753E-03 0.6373992026 0.0199822152 825.3663
20 -209.5569118649 0.722E-03 0.6378696223 0.0199984236 871.0821
22 -209.5568501483 0.659E-03 0.6381727652 0.0199709331 922.1113
24 -209.5568481032 0.598E-03 0.6381410371 0.0199705546 1004.8270
27 -209.5567487277 0.570E-03 0.6372707375 0.0199573425 1020.4170
28 -209.5567424846 0.549E-03 0.6370799012 0.0199618133 1068.8082
29 -209.5569061451 0.555E-03 0.6378963763 0.0199959730 1106.3200
30 -209.5571388495 0.585E-03 0.6389325301 0.0200446223 1165.2676
31 -209.5570631875 0.571E-03 0.6388127454 0.0200253031 1188.5651
32 -209.5571282036 0.556E-03 0.6390300788 0.0200444073 1206.8064
33 -209.5572012299 0.544E-03 0.6395788486 0.0200560740 1211.5255
34 -209.5572368513 0.535E-03 0.6398743311 0.0200601497 1244.1247
35 -209.5572580998 0.520E-03 0.6400014263 0.0200645519 1313.0291
38 -209.5575500201 0.509E-03 0.6419328575 0.0201084096 1334.3710
39 -209.5576408769 0.504E-03 0.6421376079 0.0201342615 1359.9762
40 -209.5577610611 0.506E-03 0.6427054052 0.0201574248 1373.8676
41 -209.5576892645 0.491E-03 0.6424967920 0.0201365123 1404.6420
42 -209.5578388434 0.502E-03 0.6434205881 0.0201628734 1473.4794
44 -209.5578067159 0.489E-03 0.6435244788 0.0201510580 1479.8825
45 -209.5577824867 0.478E-03 0.6435607839 0.0201392897 1487.3872
47 -209.5578786438 0.450E-03 0.6444471689 0.0201448635 1535.5042
48 -209.5579471266 0.446E-03 0.6450612564 0.0201487688 1601.7485
50 -209.5579346802 0.439E-03 0.6445289860 0.0201579711 1617.5610
51 -209.5580210650 0.439E-03 0.6450120379 0.0201747879 1664.5835
55 -209.5580575344 0.418E-03 0.6454423804 0.0201759018 1704.0540
58 -209.5579914145 0.397E-03 0.6449252135 0.0201685489 1755.4480
60 -209.5579786050 0.383E-03 0.6448846274 0.0201648643 1822.3630
63 -209.5578261641 0.377E-03 0.6434795734 0.0201490118 1827.8950
65 -209.5577352238 0.371E-03 0.6428888817 0.0201361648 1837.3131
67 -209.5579033833 0.372E-03 0.6438733796 0.0201645955 1840.4311
68 -209.5578892091 0.367E-03 0.6438150484 0.0201627190 1903.4631
70 -209.5578351863 0.359E-03 0.6435634403 0.0201514800 1948.6966
73 -209.5577750246 0.358E-03 0.6431124150 0.0201415650 1952.4865
74 -209.5577579687 0.353E-03 0.6430732116 0.0201361170 2003.0540
75 -209.5577253302 0.350E-03 0.6427034517 0.0201354655 2004.7401
77 -209.5577001855 0.342E-03 0.6425315087 0.0201342265 2037.3641
78 -209.5578495538 0.330E-03 0.6435414611 0.0201569181 2053.8001
80 -209.5578583289 0.322E-03 0.6437897829 0.0201530738 2076.5950
81 -209.5578636628 0.318E-03 0.6438893923 0.0201516858 2089.4800
82 -209.5578392473 0.315E-03 0.6437663133 0.0201479180 2138.2320
84 -209.5578599346 0.313E-03 0.6438251386 0.0201530211 2175.9736
86 -209.5579015568 0.307E-03 0.6440663899 0.0201599088 2228.0070
91 -209.5579725879 0.298E-03 0.6445886374 0.0201683037 2254.8934
92 -209.5579523686 0.295E-03 0.6445596663 0.0201622785 2301.4686
96 -209.5579499909 0.284E-03 0.6445135789 0.0201633426 2327.2172
98 -209.5579715724 0.279E-03 0.6447318255 0.0201649740 2358.7160
100 -209.5579500305 0.274E-03 0.6444966950 0.0201632364 2373.8716
103 -209.5578644864 0.265E-03 0.6439411898 0.0201483052 2428.1270
104 -209.5578041747 0.269E-03 0.6434031483 0.0201429770 2446.1312
105 -209.5578443567 0.269E-03 0.6437686562 0.0201470040 2454.8711
107 -209.5578507770 0.269E-03 0.6437653602 0.0201487009 2484.2457
111 -209.5578562655 0.259E-03 0.6439032722 0.0201465823 2503.3400
112 -209.5578227065 0.259E-03 0.6436189305 0.0201427177 2506.0390
113 -209.5578498134 0.258E-03 0.6437858961 0.0201472001 2541.9107
114 -209.5579339916 0.270E-03 0.6442327393 0.0201627613 2559.5980
116 -209.5579382680 0.269E-03 0.6445095805 0.0201566006 2586.1585
118 -209.5580234015 0.260E-03 0.6449099186 0.0201756879 2595.8672
120 -209.5580199520 0.256E-03 0.6448830132 0.0201744099 2633.5620
121 -209.5580191942 0.254E-03 0.6448737484 0.0201741520 2638.2260
122 -209.5579882928 0.254E-03 0.6446275772 0.0201700439 2664.4600
123 -209.5579957198 0.252E-03 0.6446504691 0.0201715978 2674.5823
124 -209.5580078397 0.250E-03 0.6448056766 0.0201710807 2712.7570
125 -209.5580103230 0.248E-03 0.6447892981 0.0201717405 2731.9510
126 -209.5580045192 0.246E-03 0.6447638540 0.0201704794 2756.2040
128 -209.5579575973 0.245E-03 0.6445089741 0.0201615146 2830.6220
134 -209.5580171343 0.236E-03 0.6449882969 0.0201695116 2836.7060
135 -209.5580147359 0.234E-03 0.6449850975 0.0201688147 2856.7362
137 -209.5579839351 0.233E-03 0.6447246944 0.0201652982 2873.0220
138 -209.5579878185 0.231E-03 0.6446763086 0.0201678129 2892.1860
139 -209.5579878933 0.229E-03 0.6447006174 0.0201663994 2895.9413
142 -209.5579700492 0.226E-03 0.6444228694 0.0201679735 2935.8770
143 -209.5579973913 0.226E-03 0.6446163441 0.0201724281 2972.3772
147 -209.5580233971 0.211E-03 0.6448074316 0.0201747066 2985.2486
148 -209.5580231490 0.210E-03 0.6447545427 0.0201755116 2997.4859
149 -209.5580264030 0.208E-03 0.6448796456 0.0201733579 3006.8004
151 -209.5580252354 0.206E-03 0.6448743468 0.0201727622 3059.5966
153 -209.5580045122 0.204E-03 0.6446755431 0.0201713994 3087.6388
154 -209.5580103404 0.202E-03 0.6446758463 0.0201738444 3116.8953
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.315147 GB ] [ VIRT MEM : 11.239449 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7535.251064 s ] [ CPU TIME: 530645.645491 s ] <<<<< ..
* Number of generators 2621399
.. >>>>> [ RES MEM : 5.315147 GB ] [ VIRT MEM : 11.239449 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7535.257366 s ] [ CPU TIME: 530646.092281 s ] <<<<< ..
* Number of selectors 2621399
* 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 0.8519286379555038
Summary at N_det = 2621440
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -209.44815706
# PT2 -0.10985328 0.00020243
# rPT2 -0.10768095 0.00019843
#
# E+PT2 -209.55801034 0.00020243
# E+rPT2 -209.55583800 0.00019843
# ============ =============================
N_det = 2621440
N_states = 1
* State 1
< S^2 > = 2.370527495322015E-003
E = -209.448157056094
Variance = 0.644675846262197
PT norm = 0.142034659210219
PT2 = -0.109853284346202
rPT2 = -0.107680945700959
E+PT2 = -209.558010340441 +/- 2.024346525826243E-004
E+rPT2 = -209.555838001795 +/- 1.984315258526523E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.275575949785
Ven = -810.113599885082
Vee = 230.230792422129
Vecp = 0.000000000000000E+000
T = 209.159074457074
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1085 -209.56422358
-0.1098 -209.61371003
-0.1138 -209.59687882
-0.1296 -209.58957819
-0.1697 -209.58102771
-0.2236 -209.58009246
-0.2824 -209.57997953
=========== ===================
* Number of unique beta determinants 595895
* Number of unique alpha determinants 612603
.. >>>>> [ RES MEM : 5.481945 GB ] [ VIRT MEM : 11.954121 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7735.752028 s ] [ CPU TIME: 544662.753856 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 5242880
* Number of threads for diagonalization 72
* Memory(Gb) 8.762973919510841
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -209.4481570569 0.002371 0.221E-03
2 -209.4491853349 0.002692 0.721E-05
3 -209.4491937062 0.002702 0.114E-05
4 -209.4491955658 0.002719 0.171E-06
5 -209.4491960038 0.002731 0.342E-07
6 -209.4491960743 0.002731 0.499E-08
7 -209.4491960855 0.002730 0.813E-09
8 -209.4491960872 0.002729 0.762E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 10.445541 GB ] [ VIRT MEM : 18.326935 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9305.718154 s ] [ CPU TIME: 654385.182908 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.836212 GB ] [ VIRT MEM : 12.309341 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9306.180144 s ] [ CPU TIME: 654392.136398 s ] <<<<< ..
* Energy of state 1 -209.4491960872071
* S^2 of state 1 0.2729066298585924E-02
* Saved determinants 5242880
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.764488 GB ] [ VIRT MEM : 11.847134 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9372.736456 s ] [ CPU TIME: 655231.159455 s ] <<<<< ..
* Number of generators 5242730
.. >>>>> [ RES MEM : 5.764488 GB ] [ VIRT MEM : 11.847134 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9372.748620 s ] [ CPU TIME: 655232.033305 s ] <<<<< ..
* Number of selectors 5242730
* Number of comb teeth 100
* pt2_n_tasks_max 525
* PT2 Energy denominator -209.4491960872071
.. >>>>> [ RES MEM : 6.681011 GB ] [ VIRT MEM : 12.763153 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9376.211083 s ] [ CPU TIME: 655408.821812 s ] <<<<< ..
* Number of generators 5242730
.. >>>>> [ RES MEM : 6.681011 GB ] [ VIRT MEM : 12.763153 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9376.222667 s ] [ CPU TIME: 655408.833331 s ] <<<<< ..
* Number of selectors 5242730
* Number of comb teeth 100
* pt2_n_tasks_max 525
* Number of tasks 6725211
* Number of fragmented tasks 34546
* Number of threads for PT2 72
* Memory (Gb) 21.16681611202657
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -209.5523982862 0.692E-03 0.6031956645 0.0190169435 606.6653
4 -209.5524022165 0.464E-03 0.6036276505 0.0190088690 720.2443
5 -209.5545094414 0.227E-02 0.6191844030 0.0193191051 798.7134
6 -209.5548564749 0.186E-02 0.6199342478 0.0194148585 907.8873
7 -209.5549549112 0.156E-02 0.6206905590 0.0194283826 1026.1904
8 -209.5555152587 0.142E-02 0.6228403843 0.0195704740 1144.3483
9 -209.5553672821 0.126E-02 0.6224633975 0.0195193713 1263.2585
11 -209.5552018449 0.973E-03 0.6203145983 0.0195140584 1333.8087
12 -209.5555471343 0.954E-03 0.6232332663 0.0195569280 1497.1986
13 -209.5557043219 0.891E-03 0.6236178442 0.0195961403 1521.7596
14 -209.5561662776 0.948E-03 0.6267166415 0.0196663232 1596.9601
15 -209.5564857689 0.940E-03 0.6273121266 0.0197694100 1748.9236
17 -209.5570616754 0.923E-03 0.6314581425 0.0198507074 1777.1174
18 -209.5571437801 0.874E-03 0.6318991362 0.0198659305 1849.5983
19 -209.5569425315 0.851E-03 0.6310323948 0.0198122188 1973.3073
20 -209.5567648960 0.826E-03 0.6300868230 0.0197759522 2063.6944
21 -209.5568226343 0.788E-03 0.6304481309 0.0197869825 2081.1440
22 -209.5567789133 0.752E-03 0.6307809504 0.0197630826 2165.0874
23 -209.5566664954 0.727E-03 0.6305261013 0.0197289349 2215.6453
24 -209.5568165112 0.712E-03 0.6319561017 0.0197441762 2281.8623
25 -209.5569803005 0.686E-03 0.6330876736 0.0197851087 2352.9754
26 -209.5568075898 0.681E-03 0.6321993354 0.0197552471 2379.8443
27 -209.5568961818 0.662E-03 0.6324237219 0.0197771312 2541.8423
28 -209.5568842883 0.637E-03 0.6318611060 0.0197854029 2546.8430
29 -209.5569609170 0.620E-03 0.6318448947 0.0198132024 2642.5574
30 -209.5570598198 0.607E-03 0.6329863367 0.0198182042 2748.7835
31 -209.5570345139 0.587E-03 0.6329703859 0.0198154155 2770.7544
32 -209.5569910996 0.570E-03 0.6327120052 0.0198072813 2880.6492
33 -209.5569976391 0.552E-03 0.6327923138 0.0198052902 2910.5815
34 -209.5570765946 0.555E-03 0.6335333734 0.0198155877 3050.6823
35 -209.5571444599 0.543E-03 0.6336062039 0.0198344461 3096.6910
36 -209.5570701670 0.533E-03 0.6329350625 0.0198253167 3143.9417
37 -209.5571963445 0.533E-03 0.6339345295 0.0198406273 3164.2365
38 -209.5571730794 0.519E-03 0.6339488680 0.0198323501 3186.3050
39 -209.5571634465 0.506E-03 0.6341075056 0.0198255373 3303.4374
40 -209.5571598899 0.493E-03 0.6338714128 0.0198312942 3325.7243
41 -209.5572205355 0.485E-03 0.6345694438 0.0198327454 3397.4943
42 -209.5571792136 0.472E-03 0.6346808301 0.0198134379 3498.2651
43 -209.5571100360 0.466E-03 0.6342776959 0.0197997799 3602.8738
44 -209.5571586507 0.458E-03 0.6346874760 0.0198053991 3624.6046
45 -209.5571414464 0.448E-03 0.6344736707 0.0198027224 3664.8330
47 -209.5572276844 0.421E-03 0.6349380531 0.0198191135 3784.5213
48 -209.5572465805 0.412E-03 0.6349390706 0.0198248092 3830.1613
50 -209.5574169097 0.418E-03 0.6361568444 0.0198491730 3968.9373
52 -209.5573756483 0.403E-03 0.6361580198 0.0198343357 4031.4651
53 -209.5574149121 0.397E-03 0.6361075591 0.0198489385 4040.2143
54 -209.5574438396 0.391E-03 0.6364967661 0.0198500352 4108.1883
55 -209.5574059699 0.385E-03 0.6362022410 0.0198458749 4147.9364
56 -209.5573975739 0.379E-03 0.6360496762 0.0198461470 4180.2577
58 -209.5572997524 0.356E-03 0.6357717472 0.0198193895 4231.6149
59 -209.5573428065 0.352E-03 0.6360502662 0.0198265944 4238.9709
60 -209.5573449493 0.346E-03 0.6358413791 0.0198317913 4284.7117
61 -209.5572586076 0.352E-03 0.6352010230 0.0198193613 4350.5587
62 -209.5572335832 0.347E-03 0.6349166997 0.0198192714 4390.5893
63 -209.5572894267 0.346E-03 0.6353058166 0.0198271656 4438.3243
65 -209.5572513744 0.336E-03 0.6352549618 0.0198182412 4473.4602
67 -209.5572936426 0.324E-03 0.6349054338 0.0198438589 4505.8174
68 -209.5572264919 0.326E-03 0.6344250649 0.0198338389 4507.5698
69 -209.5572511747 0.322E-03 0.6344908355 0.0198406741 4593.4630
70 -209.5572696285 0.318E-03 0.6345556418 0.0198445524 4614.5270
71 -209.5572925147 0.315E-03 0.6347913648 0.0198472143 4703.6863
74 -209.5573828629 0.311E-03 0.6355850637 0.0198542542 4803.7943
76 -209.5574627030 0.309E-03 0.6364767139 0.0198591984 4824.0881
77 -209.5574665802 0.305E-03 0.6364641865 0.0198609565 4886.5713
78 -209.5575015218 0.290E-03 0.6365863195 0.0198706047 4963.9814
79 -209.5575024294 0.286E-03 0.6367220203 0.0198686972 5014.1443
81 -209.5574543128 0.287E-03 0.6365262023 0.0198593744 5070.0023
82 -209.5574359282 0.284E-03 0.6364898618 0.0198545118 5112.3704
83 -209.5573797988 0.286E-03 0.6361410922 0.0198446902 5127.0273
84 -209.5573714058 0.283E-03 0.6359870507 0.0198471162 5194.2320
85 -209.5573549440 0.280E-03 0.6359318580 0.0198426030 5218.1363
86 -209.5574417684 0.290E-03 0.6363852009 0.0198595605 5313.2765
89 -209.5574477727 0.282E-03 0.6364717110 0.0198601155 5349.1996
91 -209.5575333846 0.276E-03 0.6369520419 0.0198780387 5442.4623
92 -209.5575774170 0.277E-03 0.6372219272 0.0198851991 5447.3319
93 -209.5575452855 0.275E-03 0.6369348958 0.0198817473 5495.3763
95 -209.5575189679 0.276E-03 0.6368973217 0.0198746727 5556.2493
96 -209.5575782856 0.279E-03 0.6372414611 0.0198849795 5567.7829
97 -209.5576014806 0.277E-03 0.6373938460 0.0198884148 5617.3828
98 -209.5575953981 0.275E-03 0.6372480989 0.0198904235 5635.9555
100 -209.5576877351 0.278E-03 0.6379074486 0.0199043183 5661.9973
103 -209.5577138507 0.276E-03 0.6381222367 0.0199080741 5731.1143
104 -209.5577500962 0.275E-03 0.6383629733 0.0199140334 5815.3841
105 -209.5577527157 0.273E-03 0.6383440317 0.0199151102 5888.1843
107 -209.5577519186 0.269E-03 0.6382128974 0.0199185524 5900.8074
108 -209.5577996477 0.271E-03 0.6386492072 0.0199229939 5909.5644
109 -209.5577738877 0.269E-03 0.6385668526 0.0199170477 5951.7344
111 -209.5577701357 0.264E-03 0.6384881902 0.0199165328 6005.0903
112 -209.5577284606 0.265E-03 0.6381613975 0.0199109921 6017.3184
113 -209.5577363661 0.263E-03 0.6383505272 0.0199096902 6125.0003
117 -209.5577071322 0.243E-03 0.6381965657 0.0199025997 6170.7197
119 -209.5577165413 0.240E-03 0.6381859361 0.0199059745 6189.5714
120 -209.5576955810 0.239E-03 0.6379602721 0.0199047674 6246.6093
121 -209.5577069417 0.237E-03 0.6381038617 0.0199053138 6287.9963
123 -209.5577136868 0.234E-03 0.6382728132 0.0199042964 6379.7233
124 -209.5576959030 0.232E-03 0.6382148681 0.0199000755 6409.6433
125 -209.5577550488 0.238E-03 0.6385056306 0.0199114805 6461.5632
126 -209.5577695893 0.237E-03 0.6386057088 0.0199141740 6504.6483
127 -209.5577790717 0.235E-03 0.6387252891 0.0199143274 6543.8983
129 -209.5577287579 0.234E-03 0.6383585113 0.0199069580 6560.0774
131 -209.5577086971 0.231E-03 0.6380863261 0.0199072121 6652.3108
132 -209.5576963123 0.229E-03 0.6379802184 0.0199046922 6686.8949
134 -209.5576976661 0.226E-03 0.6381287092 0.0199010936 6711.3507
135 -209.5577043777 0.224E-03 0.6381922104 0.0199008929 6746.2138
137 -209.5576859926 0.222E-03 0.6381310973 0.0198961158 6796.7635
138 -209.5576725088 0.221E-03 0.6380075320 0.0198942778 6831.2883
139 -209.5576841589 0.220E-03 0.6380391228 0.0198969901 6838.0128
140 -209.5576776878 0.218E-03 0.6379676197 0.0198965502 6878.0403
142 -209.5576840763 0.215E-03 0.6379843246 0.0198983779 6917.9151
143 -209.5576668455 0.215E-03 0.6377309967 0.0199000374 6947.1738
144 -209.5577195984 0.220E-03 0.6380256494 0.0199097291 6964.6485
146 -209.5577646329 0.222E-03 0.6382803742 0.0199180266 7007.3513
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.375069 GB ] [ VIRT MEM : 12.732700 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16405.748918 s ] [ CPU TIME: 1155167.091417 s ] <<<<< ..
* Number of generators 5242730
.. >>>>> [ RES MEM : 7.375069 GB ] [ VIRT MEM : 12.732700 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16405.760106 s ] [ CPU TIME: 1155167.102524 s ] <<<<< ..
* Number of selectors 5242730
* 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 0.8535846531201140
Summary at N_det = 5242880
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -209.44919609
# PT2 -0.10856855 0.00022164
# rPT2 -0.10644831 0.00021731
#
# E+PT2 -209.55776463 0.00022164
# E+rPT2 -209.55564439 0.00021731
# ============ =============================
N_det = 5242880
N_states = 1
* State 1
< S^2 > = 2.729066298585924E-003
E = -209.449196087207
Variance = 0.638280374207945
PT norm = 0.141131238851697
PT2 = -0.108568545718120
rPT2 = -0.106448305539017
E+PT2 = -209.557764632925 +/- 2.216375952540648E-004
E+rPT2 = -209.555644392746 +/- 2.173092243474729E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.275575949785
Ven = -810.114080459779
Vee = 230.228138910970
Vecp = 0.000000000000000E+000
T = 209.161169511816
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1077 -209.53892471
-0.1085 -209.54858417
-0.1098 -209.58270926
-0.1138 -209.59023126
-0.1296 -209.58864312
-0.1697 -209.58103424
-0.2236 -209.58013564
=========== ===================
* Number of unique beta determinants 1085207
* Number of unique alpha determinants 1099960
.. >>>>> [ RES MEM : 9.045822 GB ] [ VIRT MEM : 16.325527 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17052.431118 s ] [ CPU TIME: 1200131.263202 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) 17.15582713857293
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -209.4491960873 0.002729 0.230E-03
2 -209.4502978877 0.003145 0.601E-05
3 -209.4503051375 0.003155 0.951E-06
4 -209.4503064061 0.003168 0.645E-07
5 -209.4503066001 0.003176 0.159E-07
6 -209.4503066358 0.003176 0.372E-08
7 -209.4503066423 0.003175 0.514E-09
8 -209.4503066440 0.003175 0.145E-09
9 -209.4503066443 0.003175 0.148E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 18.663582 GB ] [ VIRT MEM : 28.294277 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22759.573974 s ] [ CPU TIME: 1597066.115045 s ] <<<<< ..
.. >>>>> [ RES MEM : 8.976200 GB ] [ VIRT MEM : 16.261059 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22760.587129 s ] [ CPU TIME: 1597072.583734 s ] <<<<< ..
* Energy of state 1 -209.4503066442667
* S^2 of state 1 0.3174760055426103E-02
* Saved determinants 10485760
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.794144 GB ] [ VIRT MEM : 13.173260 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22893.654545 s ] [ CPU TIME: 1598774.494255 s ] <<<<< ..
* Number of generators 10485389
.. >>>>> [ RES MEM : 7.794144 GB ] [ VIRT MEM : 13.173260 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22893.677673 s ] [ CPU TIME: 1598776.156643 s ] <<<<< ..
* Number of selectors 10485389
* Number of comb teeth 100
* pt2_n_tasks_max 638
* PT2 Energy denominator -209.4503066442667
.. >>>>> [ RES MEM : 8.828800 GB ] [ VIRT MEM : 14.207447 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22901.875742 s ] [ CPU TIME: 1599211.895641 s ] <<<<< ..
* Number of generators 10485389
.. >>>>> [ RES MEM : 8.828800 GB ] [ VIRT MEM : 14.207447 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22901.897668 s ] [ CPU TIME: 1599211.917471 s ] <<<<< ..
* Number of selectors 10485389
* Number of comb teeth 100
* pt2_n_tasks_max 638
* Number of tasks 12236007
* Number of fragmented tasks 34681
* Number of threads for PT2 72
* Memory (Gb) 20.92233308415860
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -209.5584389997 0.243E-02 0.6355424422 0.0198437089 999.0060
4 -209.5585657330 0.164E-02 0.6377774417 0.0198055419 1220.5835
5 -209.5579668353 0.144E-02 0.6352676318 0.0196682309 1473.3177
6 -209.5580157568 0.116E-02 0.6329109186 0.0197721029 1687.2294
7 -209.5580926771 0.867E-03 0.6349336311 0.0197436119 1876.6753
8 -209.5584865830 0.851E-03 0.6386465379 0.0197712691 2099.0477
9 -209.5584999894 0.747E-03 0.6388716266 0.0197657230 2345.4220
10 -209.5584795450 0.666E-03 0.6386820816 0.0197663018 2437.0827
11 -209.5584040948 0.621E-03 0.6380186394 0.0197589150 2577.1298
12 -209.5586374141 0.614E-03 0.6391721491 0.0198057827 2726.8007
13 -209.5586619230 0.564E-03 0.6388177904 0.0198290331 2922.0536
14 -209.5589777214 0.613E-03 0.6405545151 0.0198824684 3064.9247
15 -209.5587734845 0.607E-03 0.6379041161 0.0198944606 3264.8121
17 -209.5587234234 0.532E-03 0.6372016481 0.0198893626 3368.1827
18 -209.5585457061 0.533E-03 0.6365926148 0.0198407957 3558.2706
19 -209.5584092740 0.522E-03 0.6359192390 0.0198130188 3755.5777
20 -209.5584332380 0.496E-03 0.6366434910 0.0198047601 3908.0757
21 -209.5582822341 0.495E-03 0.6359821965 0.0197681838 3986.3181
22 -209.5583024810 0.427E-03 0.6362777354 0.0197612659 4066.3107
23 -209.5582190514 0.416E-03 0.6360078974 0.0197395025 4183.9627
24 -209.5583330165 0.415E-03 0.6365226375 0.0197611844 4366.8167
25 -209.5583814327 0.401E-03 0.6364484896 0.0197762335 4515.5037
26 -209.5583676680 0.385E-03 0.6369450935 0.0197664505 4517.9102
27 -209.5585198071 0.401E-03 0.6382103471 0.0197890694 4784.0043
28 -209.5584782869 0.389E-03 0.6379331450 0.0197821228 4974.2764
29 -209.5585889897 0.391E-03 0.6389223942 0.0197969112 5075.1208
30 -209.5586979608 0.393E-03 0.6395215673 0.0198157324 5330.3795
31 -209.5585765386 0.384E-03 0.6385518379 0.0198108392 5342.8841
32 -209.5586134675 0.374E-03 0.6389996094 0.0198090013 5581.0397
33 -209.5585653756 0.365E-03 0.6386001420 0.0198020142 5736.3837
34 -209.5585830128 0.355E-03 0.6387406757 0.0198033495 5874.3069
35 -209.5585686079 0.345E-03 0.6386345447 0.0198007881 6005.1985
36 -209.5586480585 0.344E-03 0.6390887543 0.0198133321 6072.7287
37 -209.5586500314 0.335E-03 0.6388979138 0.0198182662 6144.0337
38 -209.5586214028 0.327E-03 0.6388629277 0.0198118503 6204.1593
39 -209.5585909308 0.315E-03 0.6385055166 0.0198120903 6323.9573
40 -209.5586911177 0.323E-03 0.6391110232 0.0198319620 6418.3667
41 -209.5586506325 0.318E-03 0.6387853207 0.0198234116 6573.1416
42 -209.5585986346 0.314E-03 0.6384804122 0.0198140464 6775.4280
43 -209.5585744244 0.308E-03 0.6384454692 0.0198072144 6874.8947
44 -209.5585877384 0.301E-03 0.6384472642 0.0198121186 6960.7137
45 -209.5585766355 0.294E-03 0.6384325978 0.0198064518 7039.7412
46 -209.5585965460 0.289E-03 0.6388460933 0.0198052220 7085.5047
47 -209.5584789105 0.313E-03 0.6380009109 0.0197884353 7269.2649
48 -209.5584851896 0.306E-03 0.6379698124 0.0197906815 7310.0947
49 -209.5584615602 0.301E-03 0.6379293655 0.0197846749 7418.8731
50 -209.5585327753 0.303E-03 0.6385009715 0.0197935903 7617.6731
51 -209.5585198311 0.298E-03 0.6388167527 0.0197810443 7701.4943
52 -209.5585167904 0.292E-03 0.6389205040 0.0197767436 7762.9677
53 -209.5585342845 0.287E-03 0.6390356555 0.0197783235 7793.6487
54 -209.5585682504 0.284E-03 0.6392051938 0.0197835078 7930.1372
55 -209.5585196184 0.283E-03 0.6389787809 0.0197729707 8062.5326
57 -209.5585824509 0.290E-03 0.6391069870 0.0197870062 8088.2317
58 -209.5585552520 0.287E-03 0.6388646079 0.0197863145 8258.4941
60 -209.5585095887 0.287E-03 0.6384662028 0.0197798366 8285.1389
61 -209.5584227099 0.295E-03 0.6380405853 0.0197615225 8331.4697
62 -209.5584882758 0.298E-03 0.6384122357 0.0197740251 8457.8963
63 -209.5585014038 0.293E-03 0.6384613918 0.0197752861 8557.7966
65 -209.5584955303 0.285E-03 0.6386122799 0.0197707120 8598.6529
67 -209.5585869532 0.285E-03 0.6395113943 0.0197782189 8720.8809
68 -209.5585927966 0.281E-03 0.6395266651 0.0197794889 8803.5307
69 -209.5585589865 0.279E-03 0.6392078585 0.0197778500 8870.3939
70 -209.5585403989 0.275E-03 0.6390106283 0.0197768888 8879.5898
71 -209.5585021181 0.274E-03 0.6387181083 0.0197725321 9033.5965
72 -209.5584485651 0.275E-03 0.6383543672 0.0197663547 9088.5196
73 -209.5584755960 0.273E-03 0.6383654103 0.0197753357 9109.6796
74 -209.5584884754 0.270E-03 0.6384790210 0.0197764189 9301.5651
75 -209.5585473191 0.272E-03 0.6388347815 0.0197867684 9306.7581
76 -209.5585181127 0.270E-03 0.6385719727 0.0197833730 9321.6559
77 -209.5586048623 0.275E-03 0.6392038832 0.0197935216 9529.0337
78 -209.5585396443 0.279E-03 0.6387207062 0.0197842623 9598.9644
79 -209.5585657807 0.277E-03 0.6387670024 0.0197910369 9649.8014
80 -209.5585798319 0.274E-03 0.6389424629 0.0197908977 9781.8047
81 -209.5586110645 0.272E-03 0.6393062181 0.0197917603 9893.9223
82 -209.5586772462 0.277E-03 0.6398909561 0.0197980128 9939.6977
83 -209.5586449621 0.275E-03 0.6397015219 0.0197930553 9970.0448
84 -209.5586263594 0.273E-03 0.6395199455 0.0197907273 10039.3926
85 -209.5586506330 0.271E-03 0.6397002400 0.0197942432 10125.7197
86 -209.5586767815 0.269E-03 0.6397034581 0.0198022714 10207.7515
87 -209.5586951352 0.266E-03 0.6396928337 0.0198087348 10288.3027
88 -209.5586857861 0.258E-03 0.6396837250 0.0198075368 10289.8947
89 -209.5586305633 0.261E-03 0.6391726863 0.0198026895 10471.3880
91 -209.5585976038 0.257E-03 0.6390901155 0.0197949505 10606.4371
92 -209.5586127791 0.254E-03 0.6391666704 0.0197973366 10631.4528
93 -209.5585995562 0.252E-03 0.6390023908 0.0197967043 10752.3927
96 -209.5585897841 0.248E-03 0.6388932102 0.0197961189 10814.2336
97 -209.5586041654 0.245E-03 0.6391228105 0.0197952998 10925.9188
98 -209.5586157554 0.243E-03 0.6391344801 0.0197985287 10993.8168
100 -209.5587140578 0.248E-03 0.6398078709 0.0198143491 11031.2577
101 -209.5586857215 0.253E-03 0.6394332560 0.0198151435 11092.7016
103 -209.5586250894 0.256E-03 0.6389113130 0.0198084463 11225.1007
104 -209.5586419771 0.254E-03 0.6390637536 0.0198099931 11339.4576
105 -209.5586433102 0.251E-03 0.6390790753 0.0198096920 11488.1827
106 -209.5586532361 0.249E-03 0.6393303275 0.0198066436 11504.4665
107 -209.5586362941 0.247E-03 0.6391631923 0.0198050564 11520.7108
109 -209.5586283784 0.245E-03 0.6391370398 0.0198025052 11642.8577
111 -209.5586213873 0.245E-03 0.6392757534 0.0197968035 11692.1547
112 -209.5585786396 0.246E-03 0.6389924798 0.0197895903 11738.7337
113 -209.5585607417 0.245E-03 0.6387888053 0.0197882874 11801.1386
114 -209.5585774732 0.243E-03 0.6389419432 0.0197892488 11939.8877
117 -209.5585085389 0.234E-03 0.6383464656 0.0197841739 11965.1807
118 -209.5584803340 0.234E-03 0.6382184474 0.0197780576 12045.2086
120 -209.5584902482 0.230E-03 0.6381989577 0.0197818156 12162.7651
121 -209.5584959437 0.229E-03 0.6382386531 0.0197824208 12235.4989
122 -209.5585134097 0.227E-03 0.6384753574 0.0197826984 12242.0598
123 -209.5585296912 0.226E-03 0.6385131519 0.0197879526 12363.3105
124 -209.5585173203 0.225E-03 0.6384767030 0.0197852271 12512.7600
125 -209.5585036624 0.223E-03 0.6383858675 0.0197833653 12627.0128
126 -209.5585268488 0.223E-03 0.6386257877 0.0197857023 12743.4867
128 -209.5585385264 0.220E-03 0.6387451300 0.0197862030 12832.2197
131 -209.5585382162 0.220E-03 0.6388419282 0.0197827860 12948.3311
133 -209.5585789411 0.220E-03 0.6391352249 0.0197873858 13013.2957
134 -209.5585803845 0.218E-03 0.6391243447 0.0197884593 13030.9827
135 -209.5585648048 0.217E-03 0.6389732476 0.0197864299 13052.1416
136 -209.5585587895 0.216E-03 0.6389261160 0.0197855339 13190.5858
137 -209.5585581956 0.214E-03 0.6389224316 0.0197850128 13229.0588
138 -209.5585313901 0.214E-03 0.6387626992 0.0197803251 13324.0921
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 11.804546 GB ] [ VIRT MEM : 17.250629 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36262.415865 s ] [ CPU TIME: 2546711.478247 s ] <<<<< ..
* Number of generators 10485389
.. >>>>> [ RES MEM : 11.804546 GB ] [ VIRT MEM : 17.250629 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36262.439618 s ] [ CPU TIME: 2546711.501191 s ] <<<<< ..
* Number of selectors 10485389
* Number of comb teeth 100
* pt2_n_tasks_max 638
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
Summary at N_det = 10485760
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -209.45030664
# PT2 -0.10824840 0.00021235
# rPT2 -0.10614823 0.00020823
#
# E+PT2 -209.55855504 0.00021235
# E+rPT2 -209.55645487 0.00020823
# ============ =============================
N_det = 10485760
N_states = 1
* State 1
< S^2 > = 3.174760055426103E-003
E = -209.450306644267
Variance = 0.638833530354176
PT norm = 0.140659988653783
PT2 = -0.108248395390065
rPT2 = -0.106148228028809
E+PT2 = -209.558555039657 +/- 2.123483855857807E-004
E+rPT2 = -209.556454872295 +/- 2.082285356146502E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.275575949785
Ven = -810.115030443208
Vee = 230.225571487744
Vecp = 0.000000000000000E+000
T = 209.163576361413
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1064 -209.84315069
-0.1077 -209.58160030
-0.1085 -209.57312334
-0.1098 -209.59145520
-0.1138 -209.59266450
-0.1296 -209.58926520
-0.1697 -209.58146640
=========== ===================
Wall time: 10:04:50
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