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2020-12-05 15:36:29 +01:00
Date: 05/12/2020 15:34:35
===============
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.localized
Task server running : tcp://172.28.0.62:41279
* mo_num 95
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.010887 GB ] [ VIRT MEM : 4.861897 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.033183 s ] [ CPU TIME: 2.173359 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.010887 GB ] [ VIRT MEM : 4.861897 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.035175 s ] [ CPU TIME: 2.299192 s ] <<<<< ..
* N_int 2
MO map initialized: 10399080
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.011093 GB ] [ VIRT MEM : 4.861897 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.039215 s ] [ CPU TIME: 2.563368 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011093 GB ] [ VIRT MEM : 4.861897 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.049756 s ] [ CPU TIME: 3.279700 s ] <<<<< ..
AO map initialized : 12753775
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.011353 GB ] [ VIRT MEM : 4.861897 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.056508 s ] [ CPU TIME: 3.730015 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011383 GB ] [ VIRT MEM : 4.861897 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.060083 s ] [ CPU TIME: 3.970083 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.011421 GB ] [ VIRT MEM : 4.861897 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.079170 s ] [ CPU TIME: 5.253501 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.011467 GB ] [ VIRT MEM : 4.861897 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.097991 s ] [ CPU TIME: 6.509082 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.011646 GB ] [ VIRT MEM : 4.861897 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.102976 s ] [ CPU TIME: 6.846439 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.011646 GB ] [ VIRT MEM : 4.861897 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.104329 s ] [ CPU TIME: 6.938780 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.013119 GB ] [ VIRT MEM : 5.006584 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.251189 s ] [ CPU TIME: 16.449302 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.013256 GB ] [ VIRT MEM : 5.006584 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.254966 s ] [ CPU TIME: 16.706459 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.013283 GB ] [ VIRT MEM : 5.006584 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.269458 s ] [ CPU TIME: 17.682634 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.013294 GB ] [ VIRT MEM : 5.006584 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.272475 s ] [ CPU TIME: 17.888549 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 : 256.912249000000 s
wall time : 4.11916089057922 s ( x 62.3700447310942 )
AO -> MO integrals transformation
---------------------------------
Read mo_coef
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.098827 GB ] [ VIRT MEM : 5.154263 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.248511 s ] [ CPU TIME: 264.317831 s ] <<<<< ..
Buffers : 29.57607 MB / core
5.000000 % in 4.13512706756592 s 116.679328918457 MB
Molecular integrals provided:
Size of MO map 116.702827453613 MB
Number of MO integrals: 6098072
cpu time : 320.764738000000 s
wall time : 5.08996415138245 s ( x 63.0190564137627 )
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.701355 GB ] [ VIRT MEM : 5.826534 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.329487 s ] [ CPU TIME: 585.734179 s ] <<<<< ..
* mo_label Natural
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.701355 GB ] [ VIRT MEM : 5.826534 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.340922 s ] [ CPU TIME: 586.544630 s ] <<<<< ..
* Number of determinants 1
* Dimension of the psi arrays 83884245
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.326447 GB ] [ VIRT MEM : 6.451538 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.823631 s ] [ CPU TIME: 598.515134 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.326447 GB ] [ VIRT MEM : 6.451538 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.824252 s ] [ CPU TIME: 598.515594 s ] <<<<< ..
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 3.826271 GB ] [ VIRT MEM : 8.951542 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.196006 s ] [ CPU TIME: 601.878849 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.826511 GB ] [ VIRT MEM : 8.951542 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.265844 s ] [ CPU TIME: 605.617834 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 3.826511 GB ] [ VIRT MEM : 8.951542 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.266633 s ] [ CPU TIME: 605.674935 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 3.827000 GB ] [ VIRT MEM : 11.451546 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.267774 s ] [ CPU TIME: 605.749628 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 3.836567 GB ] [ VIRT MEM : 11.463287 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.270005 s ] [ CPU TIME: 605.905994 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 3.836567 GB ] [ VIRT MEM : 11.463287 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.270776 s ] [ CPU TIME: 605.961304 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 3.836567 GB ] [ VIRT MEM : 11.463287 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.272631 s ] [ CPU TIME: 606.093096 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 3.836567 GB ] [ VIRT MEM : 11.463287 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.273477 s ] [ CPU TIME: 606.153536 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 4.550022 GB ] [ VIRT MEM : 13.351082 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.755983 s ] [ CPU TIME: 635.799028 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 4.550022 GB ] [ VIRT MEM : 13.351082 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.785357 s ] [ CPU TIME: 636.444840 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 4.552906 GB ] [ VIRT MEM : 13.417301 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.813646 s ] [ CPU TIME: 638.330027 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 4.552906 GB ] [ VIRT MEM : 13.417301 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.814874 s ] [ CPU TIME: 638.416136 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 4.553539 GB ] [ VIRT MEM : 13.417301 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.842810 s ] [ CPU TIME: 639.137402 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 4.553539 GB ] [ VIRT MEM : 13.417301 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.845012 s ] [ CPU TIME: 639.291690 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 4.553722 GB ] [ VIRT MEM : 13.417301 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.863699 s ] [ CPU TIME: 640.600928 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 4.553722 GB ] [ VIRT MEM : 13.417301 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.864586 s ] [ CPU TIME: 640.663361 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.553722 GB ] [ VIRT MEM : 13.417301 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.876727 s ] [ CPU TIME: 641.511509 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 4.553722 GB ] [ VIRT MEM : 13.417301 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.877556 s ] [ CPU TIME: 641.569806 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.553722 GB ] [ VIRT MEM : 13.417301 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.877919 s ] [ CPU TIME: 641.595676 s ] <<<<< ..
* Nuclear repulsion energy 161.2755758544908
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 4.553722 GB ] [ VIRT MEM : 13.417301 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.888063 s ] [ CPU TIME: 642.304265 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 9.241173 GB ] [ VIRT MEM : 18.104820 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.853744 s ] [ CPU TIME: 657.700167 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 9.241173 GB ] [ VIRT MEM : 18.104820 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.854423 s ] [ CPU TIME: 657.700658 s ] <<<<< ..
* Target maximum memory (GB) 2000
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 9.241173 GB ] [ VIRT MEM : 18.104820 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.862154 s ] [ CPU TIME: 657.701327 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 9.241402 GB ] [ VIRT MEM : 18.104820 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.880758 s ] [ CPU TIME: 657.743025 s ] <<<<< ..
* Energy of state 1 -208.8274218713062
* S^2 of state 1 0.000000000000000
* Saved determinants 1
--------------------------------------------------------------------------------
* Number of unique beta determinants 1
* Number of unique alpha determinants 1
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 9.241856 GB ] [ VIRT MEM : 23.105091 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.391119 s ] [ CPU TIME: 675.415385 s ] <<<<< ..
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 9.241856 GB ] [ VIRT MEM : 23.105091 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.392048 s ] [ CPU TIME: 675.481080 s ] <<<<< ..
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 9.241856 GB ] [ VIRT MEM : 26.230099 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.393664 s ] [ CPU TIME: 675.594757 s ] <<<<< ..
.. >>>>> [ RES MEM : 9.241856 GB ] [ VIRT MEM : 26.230099 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.394061 s ] [ CPU TIME: 675.622871 s ] <<<<< ..
* Number of generators 1
.. >>>>> [ RES MEM : 9.241856 GB ] [ VIRT MEM : 26.230099 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.394441 s ] [ CPU TIME: 675.649990 s ] <<<<< ..
* Number of selectors 1
* Number of comb teeth 1
* Number of core MOs 5
* pt2_n_tasks_max 1
* PT2 Energy denominator -208.8274218713062
* 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 : 9.243923 GB ] [ VIRT MEM : 33.105217 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.742959 s ] [ CPU TIME: 693.195663 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 9.243248 GB ] [ VIRT MEM : 33.105217 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.267419 s ] [ CPU TIME: 706.441915 s ] <<<<< ..
.. >>>>> [ RES MEM : 9.243248 GB ] [ VIRT MEM : 33.105217 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.242338 s ] [ CPU TIME: 737.253411 s ] <<<<< ..
* Number of generators 1
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Saved determinants 5
* Number of unique beta determinants 5
* Number of unique alpha determinants 5
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 9.243279 GB ] [ VIRT MEM : 33.105221 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.351993 s ] [ CPU TIME: 739.226604 s ] <<<<< ..
* Number of selectors 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio -0.2250047640542216E-02
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -208.82742187
# PT2 -0.62735499 0.00000000
# rPT2 -0.53132500 0.00000000
#
# E+PT2 -209.45477687 0.00000000
# E+rPT2 -209.35874687 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -208.827421871306
Variance = 2.29443166924782
PT norm = 0.425131536683903
PT2 = -0.627354994846997
rPT2 = -0.531325001786831
E+PT2 = -209.454776866153 +/- 0.000000000000000E+000
E+rPT2 = -209.358746873093 +/- 0.000000000000000E+000
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 9.243279 GB ] [ VIRT MEM : 33.105221 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.353807 s ] [ CPU TIME: 739.356784 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 = 161.275575854491
Ven = -810.058171854217
Vee = 231.185390032182
Vecp = 0.000000000000000E+000
T = 208.769784096238
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 9.243313 GB ] [ VIRT MEM : 33.105221 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.422851 s ] [ CPU TIME: 744.241434 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 9.243313 GB ] [ VIRT MEM : 33.105221 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.440649 s ] [ CPU TIME: 745.494459 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 9.243313 GB ] [ VIRT MEM : 33.105221 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.444051 s ] [ CPU TIME: 745.729192 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 9.243729 GB ] [ VIRT MEM : 33.105221 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.448316 s ] [ CPU TIME: 792.230391 s ] <<<<< ..
* Energy of state 1 -208.8586920981080
* S^2 of state 1 0.000000000000000
* Saved determinants 5
--------------------------------------------------------------------------------
* Number of unique beta determinants 5
* Number of unique alpha determinants 5
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 9.243900 GB ] [ VIRT MEM : 33.105221 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.005236 s ] [ CPU TIME: 813.122551 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 9.243900 GB ] [ VIRT MEM : 33.105221 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.005621 s ] [ CPU TIME: 813.150804 s ] <<<<< ..
* Number of selectors 5
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -208.8586920981080
.. >>>>> [ RES MEM : 12.681313 GB ] [ VIRT MEM : 36.542732 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.713541 s ] [ CPU TIME: 844.626383 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 12.681313 GB ] [ VIRT MEM : 36.542732 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.713859 s ] [ CPU TIME: 844.626650 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 -209.4465648759 0.00 2.1886356982 0.1668771052 0.3555
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.681423 GB ] [ VIRT MEM : 36.542732 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53.316815 s ] [ CPU TIME: 891.563196 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 12.681423 GB ] [ VIRT MEM : 36.542732 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53.317115 s ] [ CPU TIME: 891.563447 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 0.5633765253928816E-01
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -208.85869210
# PT2 -0.58787278 0.00000000
# rPT2 -0.50380008 0.00000000
#
# E+PT2 -209.44656488 0.00000000
# E+rPT2 -209.36249218 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -208.858692098108
Variance = 2.18863569816802
PT norm = 0.408505942664104
PT2 = -0.587872777760325
rPT2 = -0.503800078984026
E+PT2 = -209.446564875868 +/- 0.000000000000000E+000
E+rPT2 = -209.362492177092 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.275575854491
Ven = -810.098481001099
Vee = 231.139558416770
Vecp = 0.000000000000000E+000
T = 208.824654631730
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5313 -209.43104403
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 12.681431 GB ] [ VIRT MEM : 36.542732 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 58.566114 s ] [ CPU TIME: 943.080786 s ] <<<<< ..
* Energy of state 1 -208.8922658105512
* S^2 of state 1 0.000000000000000
* Saved determinants 10
--------------------------------------------------------------------------------
* Number of unique beta determinants 10
* Number of unique alpha determinants 10
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.681610 GB ] [ VIRT MEM : 36.542770 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 60.116950 s ] [ CPU TIME: 963.723990 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 12.681610 GB ] [ VIRT MEM : 36.542770 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 60.117333 s ] [ CPU TIME: 963.752132 s ] <<<<< ..
* Number of selectors 10
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -208.8922658105512
.. >>>>> [ RES MEM : 12.681610 GB ] [ VIRT MEM : 36.542770 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 62.756845 s ] [ CPU TIME: 993.173138 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 12.681610 GB ] [ VIRT MEM : 36.542770 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 62.757131 s ] [ CPU TIME: 993.173384 s ] <<<<< ..
* Number of selectors 10
* Number of comb teeth 1
* pt2_n_tasks_max 1
Update outputs
2020-12-09 09:57:38 +01:00
* 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 -209.4441769500 0.00 2.0783976077 0.1553194452 0.3298
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.681637 GB ] [ VIRT MEM : 36.542770 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 71.347252 s ] [ CPU TIME: 1041.044188 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 12.681637 GB ] [ VIRT MEM : 36.542770 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 71.347539 s ] [ CPU TIME: 1041.044425 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 0.1175754219038176
Summary at N_det = 10
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -208.89226581
# PT2 -0.55191114 0.00000000
# rPT2 -0.47771302 0.00000000
#
# E+PT2 -209.44417695 0.00000000
# E+rPT2 -209.36997883 0.00000000
# ============ =============================
N_det = 10
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -208.892265810551
Variance = 2.07839760768559
PT norm = 0.394105880646609
PT2 = -0.551911139477597
rPT2 = -0.477713018498575
E+PT2 = -209.444176950029 +/- 0.000000000000000E+000
E+rPT2 = -209.369978829050 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.275575854491
Ven = -810.141162396228
Vee = 231.093827792195
Vecp = 0.000000000000000E+000
T = 208.879492938991
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5038 -209.50707634
-0.5313 -209.46904827
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 12.681637 GB ] [ VIRT MEM : 36.542770 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 76.571487 s ] [ CPU TIME: 1090.745788 s ] <<<<< ..
* Energy of state 1 -208.9240390730959
* S^2 of state 1 0.7882167096765414E-02
* Saved determinants 20
--------------------------------------------------------------------------------
* Number of unique beta determinants 16
* Number of unique alpha determinants 16
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.681747 GB ] [ VIRT MEM : 36.542812 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 78.201351 s ] [ CPU TIME: 1111.426229 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 12.681747 GB ] [ VIRT MEM : 36.542812 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 78.201732 s ] [ CPU TIME: 1111.454339 s ] <<<<< ..
* Number of selectors 20
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -208.9240390730959
.. >>>>> [ RES MEM : 12.681747 GB ] [ VIRT MEM : 36.542812 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 80.841630 s ] [ CPU TIME: 1140.815881 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 12.681747 GB ] [ VIRT MEM : 36.542812 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 80.841929 s ] [ CPU TIME: 1140.816130 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 -209.4433966724 0.00 2.0065495914 0.1419112550 0.5339
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.681763 GB ] [ VIRT MEM : 36.542812 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 89.670785 s ] [ CPU TIME: 1192.452257 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 12.681763 GB ] [ VIRT MEM : 36.542812 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 89.671085 s ] [ CPU TIME: 1192.452509 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 0.1734236032729988
Summary at N_det = 20
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -208.92403907
# PT2 -0.51935760 0.00000000
# rPT2 -0.45481433 0.00000000
#
# E+PT2 -209.44339667 0.00000000
# E+rPT2 -209.37885340 0.00000000
# ============ =============================
N_det = 20
N_states = 1
* State 1
< S^2 > = 7.882167096765414E-003
E = -208.924039073096
Variance = 2.00654959142353
PT norm = 0.376711102815346
PT2 = -0.519357599281190
rPT2 = -0.454814327308041
E+PT2 = -209.443396672377 +/- 0.000000000000000E+000
E+rPT2 = -209.378853400404 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.275575854491
Ven = -810.169579695314
Vee = 231.049449873745
Vecp = 0.000000000000000E+000
T = 208.920514893982
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4777 -209.55512034
-0.5038 -209.52983302
-0.5313 -209.49692387
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 12.682491 GB ] [ VIRT MEM : 36.542812 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 94.965803 s ] [ CPU TIME: 1258.696048 s ] <<<<< ..
* Energy of state 1 -208.9523269855128
* S^2 of state 1 0.1405971145594929E-02
* Saved determinants 40
--------------------------------------------------------------------------------
* 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 : 12.682621 GB ] [ VIRT MEM : 36.542873 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 96.510843 s ] [ CPU TIME: 1284.108359 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 12.682621 GB ] [ VIRT MEM : 36.542873 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 96.511235 s ] [ CPU TIME: 1284.137161 s ] <<<<< ..
* Number of selectors 40
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -208.9523269855128
.. >>>>> [ RES MEM : 12.682621 GB ] [ VIRT MEM : 36.542873 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 99.158954 s ] [ CPU TIME: 1320.439232 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 12.682621 GB ] [ VIRT MEM : 36.542873 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 99.159240 s ] [ CPU TIME: 1320.439467 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 -209.4468391211 0.00 1.9293405591 0.1340511104 0.4175
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.682671 GB ] [ VIRT MEM : 36.542873 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 107.772393 s ] [ CPU TIME: 1387.680022 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 12.682671 GB ] [ VIRT MEM : 36.542873 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 107.772680 s ] [ CPU TIME: 1387.680260 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 0.2210054347565071
Summary at N_det = 40
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -208.95232699
# PT2 -0.49451214 0.00000000
# rPT2 -0.43605807 0.00000000
#
# E+PT2 -209.44683912 0.00000000
# E+rPT2 -209.38838505 0.00000000
# ============ =============================
N_det = 40
N_states = 1
* State 1
< S^2 > = 1.405971145594929E-003
E = -208.952326985513
Variance = 1.92934055909494
PT norm = 0.366129909142864
PT2 = -0.494512135544628
rPT2 = -0.436058067421441
E+PT2 = -209.446839121057 +/- 0.000000000000000E+000
E+rPT2 = -209.388385052934 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.275575854491
Ven = -810.141563506540
Vee = 230.982038903006
Vecp = 0.000000000000000E+000
T = 208.931621763531
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4548 -209.60998328
-0.4777 -209.57975293
-0.5038 -209.55248340
-0.5313 -209.52114918
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 12.683090 GB ] [ VIRT MEM : 36.554756 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 113.050681 s ] [ CPU TIME: 1453.283641 s ] <<<<< ..
* Energy of state 1 -208.9855012283305
* S^2 of state 1 0.5386105166622948E-02
* Saved determinants 80
--------------------------------------------------------------------------------
* Number of unique beta determinants 46
* Number of unique alpha determinants 45
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.683353 GB ] [ VIRT MEM : 36.554939 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 114.721115 s ] [ CPU TIME: 1486.688549 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 12.683353 GB ] [ VIRT MEM : 36.554939 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 114.721499 s ] [ CPU TIME: 1486.716806 s ] <<<<< ..
* Number of selectors 80
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -208.9855012283305
.. >>>>> [ RES MEM : 12.683353 GB ] [ VIRT MEM : 36.554939 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 117.380396 s ] [ CPU TIME: 1523.138062 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 12.683353 GB ] [ VIRT MEM : 36.554939 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 117.380681 s ] [ CPU TIME: 1523.138297 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 -209.4461150558 0.00 1.8354377206 0.1226564866 0.7733
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.684841 GB ] [ VIRT MEM : 36.554939 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 127.198489 s ] [ CPU TIME: 1617.649954 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 12.684841 GB ] [ VIRT MEM : 36.554939 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 127.198779 s ] [ CPU TIME: 1617.650194 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 0.2766100979162269
Summary at N_det = 80
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -208.98550123
# PT2 -0.46061383 0.00000000
# rPT2 -0.41028920 0.00000000
#
# E+PT2 -209.44611506 0.00000000
# E+rPT2 -209.39579042 0.00000000
# ============ =============================
N_det = 80
N_states = 1
* State 1
< S^2 > = 5.386105166622948E-003
E = -208.985501228331
Variance = 1.83543772058006
PT norm = 0.350223480949766
PT2 = -0.460613827491588
rPT2 = -0.410289196193089
E+PT2 = -209.446115055822 +/- 0.000000000000000E+000
E+rPT2 = -209.395790424524 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.275575854491
Ven = -810.145964766566
Vee = 230.919618035784
Vecp = 0.000000000000000E+000
T = 208.965269647960
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4361 -209.51369795
-0.4548 -209.55022887
-0.4777 -209.55716848
-0.5038 -209.54798606
-0.5313 -209.52762026
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 12.685410 GB ] [ VIRT MEM : 36.555008 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 133.315360 s ] [ CPU TIME: 1695.563875 s ] <<<<< ..
* Energy of state 1 -209.0238023892443
* S^2 of state 1 0.1077971387631605E-01
* Saved determinants 160
--------------------------------------------------------------------------------
* Number of unique beta determinants 89
* Number of unique alpha determinants 89
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.685482 GB ] [ VIRT MEM : 36.555008 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 136.369606 s ] [ CPU TIME: 1727.009200 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 12.685482 GB ] [ VIRT MEM : 36.555008 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 136.369995 s ] [ CPU TIME: 1727.037051 s ] <<<<< ..
* Number of selectors 160
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -209.0238023892443
.. >>>>> [ RES MEM : 12.685482 GB ] [ VIRT MEM : 36.555008 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 139.392046 s ] [ CPU TIME: 1769.718315 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 12.685482 GB ] [ VIRT MEM : 36.555008 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 139.392334 s ] [ CPU TIME: 1769.718553 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
========== ================= =========== =============== =============== =================
133 -209.4412758413 0.362E-02 1.6976162952 0.1090972078 1.0177
154 -209.4460938751 0.00 1.7205253814 0.1100749992 1.1335
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.686100 GB ] [ VIRT MEM : 36.555008 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 149.303180 s ] [ CPU TIME: 1890.607875 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 12.686100 GB ] [ VIRT MEM : 36.555008 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 149.303469 s ] [ CPU TIME: 1890.608116 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 0.3391002036088893
Summary at N_det = 160
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -209.02380239
# PT2 -0.42229149 0.00000000
# rPT2 -0.38041708 0.00000000
#
# E+PT2 -209.44609388 0.00000000
# E+rPT2 -209.40421947 0.00000000
# ============ =============================
N_det = 160
N_states = 1
* State 1
< S^2 > = 1.077971387631605E-002
E = -209.023802389244
Variance = 1.72052538142220
PT norm = 0.331775525374721
PT2 = -0.422291485809885
rPT2 = -0.380417076413655
E+PT2 = -209.446093875054 +/- 0.000000000000000E+000
E+rPT2 = -209.404219465658 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.275575854491
Ven = -810.176631360088
Vee = 230.875438688997
Vecp = 0.000000000000000E+000
T = 209.001814427355
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4103 -209.51156207
-0.4361 -209.51247727
-0.4548 -209.53093261
-0.4777 -209.54021159
-0.5038 -209.53898504
-0.5313 -209.52721739
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 12.694294 GB ] [ VIRT MEM : 36.559078 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 155.393029 s ] [ CPU TIME: 1973.309906 s ] <<<<< ..
* Energy of state 1 -209.0719277852738
* S^2 of state 1 0.1618488395623758E-01
* Saved determinants 320
--------------------------------------------------------------------------------
* Number of unique beta determinants 136
* Number of unique alpha determinants 135
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.694489 GB ] [ VIRT MEM : 36.559078 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 157.364974 s ] [ CPU TIME: 2007.842841 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 12.694489 GB ] [ VIRT MEM : 36.559078 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 157.365354 s ] [ CPU TIME: 2007.870634 s ] <<<<< ..
* Number of selectors 320
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -209.0719277852738
.. >>>>> [ RES MEM : 12.694489 GB ] [ VIRT MEM : 36.559078 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 160.351319 s ] [ CPU TIME: 2050.421146 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 12.694489 GB ] [ VIRT MEM : 36.559078 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 160.351611 s ] [ CPU TIME: 2050.421387 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
========== ================= =========== =============== =============== =================
111 -209.4395393124 0.417E-02 1.5314392472 0.0934794929 1.0119
313 -209.4470182509 0.00 1.5874266533 0.0944988633 1.9177
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.694450 GB ] [ VIRT MEM : 36.559078 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 171.644139 s ] [ CPU TIME: 2227.993201 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 12.694450 GB ] [ VIRT MEM : 36.559078 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 171.644435 s ] [ CPU TIME: 2227.993446 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 0.4151970846158278
Summary at N_det = 320
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -209.07192779
# PT2 -0.37509047 0.00000000
# rPT2 -0.34270521 0.00000000
#
# E+PT2 -209.44701825 0.00000000
# E+rPT2 -209.41463300 0.00000000
# ============ =============================
N_det = 320
N_states = 1
* State 1
< S^2 > = 1.618488395623758E-002
E = -209.071927785274
Variance = 1.58742665332076
PT norm = 0.307406674184153
PT2 = -0.375090465634152
rPT2 = -0.342705212586451
E+PT2 = -209.447018250908 +/- 0.000000000000000E+000
E+rPT2 = -209.414632997860 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.275575854491
Ven = -810.199915417554
Vee = 230.810663959488
Vecp = 0.000000000000000E+000
T = 209.041747818302
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3804 -209.50926560
-0.4103 -209.51017025
-0.4361 -209.51103014
-0.4548 -209.52122199
-0.4777 -209.52860391
-0.5038 -209.53022642
-0.5313 -209.52405232
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 12.706245 GB ] [ VIRT MEM : 36.695965 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 177.985956 s ] [ CPU TIME: 2323.634435 s ] <<<<< ..
* Energy of state 1 -209.1267253040085
* S^2 of state 1 0.1616984421155744E-01
* Saved determinants 640
--------------------------------------------------------------------------------
* Number of unique beta determinants 199
* Number of unique alpha determinants 199
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.706253 GB ] [ VIRT MEM : 36.695965 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 179.913971 s ] [ CPU TIME: 2358.291350 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 12.706253 GB ] [ VIRT MEM : 36.695965 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 179.914358 s ] [ CPU TIME: 2358.319413 s ] <<<<< ..
* Number of selectors 640
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -209.1267253040085
.. >>>>> [ RES MEM : 12.706253 GB ] [ VIRT MEM : 36.695965 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 182.943995 s ] [ CPU TIME: 2400.758441 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 12.706253 GB ] [ VIRT MEM : 36.695965 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 182.944313 s ] [ CPU TIME: 2400.758708 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 -209.3697110144 0.816E-01 1.1337078089 0.0579039904 1.2660
343 -209.4514792671 0.396E-02 1.4342550557 0.0791813711 2.2719
566 -209.4516464565 0.298E-02 1.4288462252 0.0793896897 3.2894
629 -209.4520210373 0.00 1.4298996795 0.0795578900 3.5703
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.704384 GB ] [ VIRT MEM : 36.692055 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 198.298456 s ] [ CPU TIME: 2692.969990 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 12.704384 GB ] [ VIRT MEM : 36.692055 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 198.298749 s ] [ CPU TIME: 2692.970233 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 0.4973203934972719
Summary at N_det = 640
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -209.12672530
# PT2 -0.32529573 0.00000000
# rPT2 -0.30132310 0.00000000
#
# E+PT2 -209.45202104 0.00000000
# E+rPT2 -209.42804841 0.00000000
# ============ =============================
N_det = 640
N_states = 1
* State 1
< S^2 > = 1.616984421155744E-002
E = -209.126725304008
Variance = 1.42989967947160
PT norm = 0.282060082201951
PT2 = -0.325295733268259
rPT2 = -0.301323102994287
E+PT2 = -209.452021037277 +/- 0.000000000000000E+000
E+rPT2 = -209.428048407003 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.275575854491
Ven = -810.201955631212
Vee = 230.729762089658
Vecp = 0.000000000000000E+000
T = 209.069892383054
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3427 -209.52573247
-0.3804 -209.51863967
-0.4103 -209.51634052
-0.4361 -209.51541891
-0.4548 -209.52067561
-0.4777 -209.52529792
-0.5038 -209.52686859
=========== ===================
* Number of unique alpha determinants 344
* Number of unique beta determinants 344
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 12.704559 GB ] [ VIRT MEM : 36.692055 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 204.270434 s ] [ CPU TIME: 2767.328765 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 12.704559 GB ] [ VIRT MEM : 36.692055 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 204.281212 s ] [ CPU TIME: 2768.078272 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 12.704559 GB ] [ VIRT MEM : 36.692055 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 204.308398 s ] [ CPU TIME: 2770.004770 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 12.704559 GB ] [ VIRT MEM : 36.692055 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 204.309176 s ] [ CPU TIME: 2770.060109 s ] <<<<< ..
.. >>>>> [ RES MEM : 12.704559 GB ] [ VIRT MEM : 36.692055 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 204.309492 s ] [ CPU TIME: 2770.083974 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) 0.2838347107172012E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -209.1269011106 0.016150 0.143E-01
2 -209.1818908069 0.017081 0.190E-03
3 -209.1825897619 0.017688 0.108E-04
4 -209.1826293535 0.017854 0.120E-05
5 -209.1826316915 0.017908 0.125E-06
6 -209.1826318984 0.017918 0.325E-08
7 -209.1826319091 0.017917 0.144E-09
8 -209.1826319097 0.017916 0.560E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 12.705791 GB ] [ VIRT MEM : 36.721775 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 204.366480 s ] [ CPU TIME: 2774.144682 s ] <<<<< ..
.. >>>>> [ RES MEM : 12.705791 GB ] [ VIRT MEM : 36.721775 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 204.366886 s ] [ CPU TIME: 2774.173522 s ] <<<<< ..
* Energy of state 1 -209.1826319096832
* S^2 of state 1 0.1791607215747772E-01
* Saved determinants 1280
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.705948 GB ] [ VIRT MEM : 36.721775 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 206.462489 s ] [ CPU TIME: 2814.551651 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 12.705948 GB ] [ VIRT MEM : 36.721775 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 206.462883 s ] [ CPU TIME: 2814.579917 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 49
* pt2_n_tasks_max 1
* PT2 Energy denominator -209.1826319096832
.. >>>>> [ RES MEM : 12.705948 GB ] [ VIRT MEM : 36.721775 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 209.459450 s ] [ CPU TIME: 2857.162827 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 12.705948 GB ] [ VIRT MEM : 36.721775 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 209.459740 s ] [ CPU TIME: 2857.163067 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 49
* pt2_n_tasks_max 1
* Number of tasks 1280
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1874259710311890E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -209.4584996561 0.230E-03 1.2698106109 0.0651202820 2.0273
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.703564 GB ] [ VIRT MEM : 36.718712 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 221.885936 s ] [ CPU TIME: 3065.587000 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 12.703564 GB ] [ VIRT MEM : 36.718712 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 221.886228 s ] [ CPU TIME: 3065.587242 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 49
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.5774969040071800
Summary at N_det = 1280
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -209.18263191
# PT2 -0.27586846 0.00010911
# rPT2 -0.25900289 0.00010244
#
# E+PT2 -209.45850036 0.00010911
# E+rPT2 -209.44163480 0.00010244
# ============ =============================
N_det = 1280
N_states = 1
* State 1
< S^2 > = 1.791607215747772E-002
E = -209.182631909683
Variance = 1.27002604807370
PT norm = 0.255180851924789
PT2 = -0.275868455134202
rPT2 = -0.259002894453343
E+PT2 = -209.458500364817 +/- 1.091078908885479E-004
E+rPT2 = -209.441634804137 +/- 1.024374444482468E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.275575854491
Ven = -810.195375160063
Vee = 230.642791549841
Vecp = 0.000000000000000E+000
T = 209.094375846048
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3013 -209.52478459
-0.3427 -209.52520757
-0.3804 -209.52162506
-0.4103 -209.51960697
-0.4361 -209.51845769
-0.4548 -209.52138927
-0.4777 -209.52431755
=========== ===================
* Number of unique alpha determinants 619
* Number of unique beta determinants 618
.. >>>>> [ RES MEM : 12.703766 GB ] [ VIRT MEM : 36.718712 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 227.207315 s ] [ CPU TIME: 3133.453799 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) 0.5348280072212219E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -209.1827301731 0.017928 0.142E-01
2 -209.2352877770 0.016513 0.249E-03
3 -209.2362203978 0.017001 0.248E-04
4 -209.2362801271 0.016932 0.416E-05
5 -209.2362855506 0.016940 0.258E-06
6 -209.2362860723 0.016929 0.943E-08
7 -209.2362861105 0.016925 0.925E-09
8 -209.2362861141 0.016925 0.708E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 12.706841 GB ] [ VIRT MEM : 36.721085 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 227.294937 s ] [ CPU TIME: 3139.657500 s ] <<<<< ..
.. >>>>> [ RES MEM : 12.706238 GB ] [ VIRT MEM : 36.719929 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 227.295438 s ] [ CPU TIME: 3139.693567 s ] <<<<< ..
* Energy of state 1 -209.2362861140882
* S^2 of state 1 0.1692504550822086E-01
* Saved determinants 2560
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.706257 GB ] [ VIRT MEM : 36.719929 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 228.920431 s ] [ CPU TIME: 3167.506849 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 12.706257 GB ] [ VIRT MEM : 36.719929 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 228.920831 s ] [ CPU TIME: 3167.535396 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 63
* pt2_n_tasks_max 1
* PT2 Energy denominator -209.2362861140882
.. >>>>> [ RES MEM : 12.706257 GB ] [ VIRT MEM : 36.719929 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 231.585018 s ] [ CPU TIME: 3203.486220 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 12.706257 GB ] [ VIRT MEM : 36.719929 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 231.585311 s ] [ CPU TIME: 3203.486463 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 63
* pt2_n_tasks_max 1
* Number of tasks 2560
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.3260595798492431E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -209.4682731024 0.407E-03 1.1325563974 0.0520382945 3.6275
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.719704 GB ] [ VIRT MEM : 36.735573 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 244.418795 s ] [ CPU TIME: 3528.731090 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 12.719704 GB ] [ VIRT MEM : 36.735573 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 244.419102 s ] [ CPU TIME: 3528.731347 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 63
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.6487784236720253
Summary at N_det = 2560
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -209.23628611
# PT2 -0.23218502 0.00011000
# rPT2 -0.22069630 0.00010456
#
# E+PT2 -209.46847113 0.00011000
# E+rPT2 -209.45698242 0.00010456
# ============ =============================
N_det = 2560
N_states = 1
* State 1
< S^2 > = 1.692504550822086E-002
E = -209.236286114088
Variance = 1.13442710462348
PT norm = 0.228159338018618
PT2 = -0.232185019350111
rPT2 = -0.220696301811549
E+PT2 = -209.468471133438 +/- 1.100014701498256E-004
E+rPT2 = -209.456982415900 +/- 1.045585013359233E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.275575854491
Ven = -810.199290577716
Vee = 230.569090845340
Vecp = 0.000000000000000E+000
T = 209.118337763797
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2590 -209.54540482
-0.3013 -209.53547726
-0.3427 -209.53197262
-0.3804 -209.52800173
-0.4103 -209.52548365
-0.4361 -209.52384249
-0.4548 -209.52524781
=========== ===================
* Number of unique alpha determinants 1094
* Number of unique beta determinants 1095
.. >>>>> [ RES MEM : 12.720161 GB ] [ VIRT MEM : 36.735573 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 249.674006 s ] [ CPU TIME: 3593.088535 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) 0.1014953851699829E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -209.2363258583 0.016971 0.141E-01
2 -209.2921784284 0.014762 0.344E-03
3 -209.2933392837 0.015268 0.629E-04
4 -209.2934229294 0.015149 0.879E-05
5 -209.2934349669 0.015201 0.292E-06
6 -209.2934360295 0.015220 0.273E-07
7 -209.2934361352 0.015227 0.220E-08
8 -209.2934361439 0.015228 0.161E-09
9 -209.2934361445 0.015228 0.130E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 12.725983 GB ] [ VIRT MEM : 36.923218 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 249.764007 s ] [ CPU TIME: 3599.542879 s ] <<<<< ..
.. >>>>> [ RES MEM : 12.725983 GB ] [ VIRT MEM : 36.923218 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 249.764405 s ] [ CPU TIME: 3599.572070 s ] <<<<< ..
* Energy of state 1 -209.2934361445332
* S^2 of state 1 0.1522849258433087E-01
* Saved determinants 5120
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.726540 GB ] [ VIRT MEM : 36.923702 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 251.535643 s ] [ CPU TIME: 3636.105171 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 12.726540 GB ] [ VIRT MEM : 36.923702 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 251.536060 s ] [ CPU TIME: 3636.135277 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 78
* pt2_n_tasks_max 1
* PT2 Energy denominator -209.2934361445332
.. >>>>> [ RES MEM : 12.726540 GB ] [ VIRT MEM : 36.923702 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 254.198877 s ] [ CPU TIME: 3672.646301 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 12.726540 GB ] [ VIRT MEM : 36.923702 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 254.199176 s ] [ CPU TIME: 3672.646547 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 78
* pt2_n_tasks_max 1
* Number of tasks 5120
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.6033229231834412E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -209.4818687250 0.782E-03 0.9934670203 0.0394095762 7.0748
20 -209.4817684110 0.162E-03 0.9949895815 0.0393544811 8.1157
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.767025 GB ] [ VIRT MEM : 36.971203 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 271.731502 s ] [ CPU TIME: 4328.402345 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 12.767025 GB ] [ VIRT MEM : 36.971203 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 271.731806 s ] [ CPU TIME: 4328.402600 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 78
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.7195737150758144
Summary at N_det = 5120
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -209.29343614
# PT2 -0.18827438 0.00014511
# rPT2 -0.18114635 0.00013961
#
# E+PT2 -209.48171052 0.00014511
# E+rPT2 -209.47458250 0.00013961
# ============ =============================
N_det = 5120
N_states = 1
* State 1
< S^2 > = 1.522849258433087E-002
E = -209.293436144533
Variance = 0.994367421621363
PT norm = 0.198367191517280
PT2 = -0.188274376742457
rPT2 = -0.181146350686521
E+PT2 = -209.481710521276 +/- 1.451069447397998E-004
E+rPT2 = -209.474582495220 +/- 1.396132280647079E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.275575854491
Ven = -810.313575695775
Vee = 230.561290563889
Vecp = 0.000000000000000E+000
T = 209.183273132862
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2207 -209.55519423
-0.2590 -209.55097912
-0.3013 -209.54364483
-0.3427 -209.53925564
-0.3804 -209.53511741
-0.4103 -209.53227561
-0.4361 -209.53027888
=========== ===================
* Number of unique alpha determinants 2028
* Number of unique beta determinants 2027
.. >>>>> [ RES MEM : 12.767609 GB ] [ VIRT MEM : 36.971203 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 278.042154 s ] [ CPU TIME: 4422.490528 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) 0.1969592645764351E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -209.2934623914 0.015228 0.119E-01
2 -209.3420132649 0.011345 0.299E-03
3 -209.3430985537 0.011613 0.380E-04
4 -209.3431708374 0.011545 0.605E-05
5 -209.3431795355 0.011570 0.579E-06
6 -209.3431809125 0.011570 0.462E-07
7 -209.3431810815 0.011573 0.442E-08
8 -209.3431810984 0.011573 0.461E-09
9 -209.3431811002 0.011573 0.519E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 12.782024 GB ] [ VIRT MEM : 37.200771 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 278.246864 s ] [ CPU TIME: 4437.132763 s ] <<<<< ..
.. >>>>> [ RES MEM : 12.779102 GB ] [ VIRT MEM : 37.196182 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 278.247733 s ] [ CPU TIME: 4437.196184 s ] <<<<< ..
* Energy of state 1 -209.3431811001951
* S^2 of state 1 0.1157296042066915E-01
* Saved determinants 10240
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.779827 GB ] [ VIRT MEM : 37.196659 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 280.366232 s ] [ CPU TIME: 4478.635088 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 12.779827 GB ] [ VIRT MEM : 37.196659 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 280.366645 s ] [ CPU TIME: 4478.665247 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 91
* pt2_n_tasks_max 2
* PT2 Energy denominator -209.3431811001951
.. >>>>> [ RES MEM : 12.783012 GB ] [ VIRT MEM : 37.196659 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 283.375885 s ] [ CPU TIME: 4521.364206 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 12.783012 GB ] [ VIRT MEM : 37.196659 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 283.376202 s ] [ CPU TIME: 4521.364473 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 91
* pt2_n_tasks_max 2
* Number of tasks 10547
* Number of fragmented tasks 307
* Number of threads for PT2 72
* Memory (Gb) 0.1158212304115295
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -209.4946898162 0.173E-03 0.8742418291 0.0291042722 6.6604
8 -209.4945657685 0.375E-03 0.8735760614 0.0290863838 7.8959
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.909966 GB ] [ VIRT MEM : 37.305729 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 300.811479 s ] [ CPU TIME: 5163.186574 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 12.909966 GB ] [ VIRT MEM : 37.305729 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 300.811792 s ] [ CPU TIME: 5163.186838 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 91
* pt2_n_tasks_max 2
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.7776756095113441
Summary at N_det = 10240
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -209.34318110
# PT2 -0.15138467 0.00037507
# rPT2 -0.14710589 0.00036447
#
# E+PT2 -209.49456577 0.00037507
# E+rPT2 -209.49028699 0.00036447
# ============ =============================
N_det = 10240
N_states = 1
* State 1
< S^2 > = 1.157296042066915E-002
E = -209.343181100195
Variance = 0.873576061409089
PT norm = 0.170547306622150
PT2 = -0.151384668325703
rPT2 = -0.147105889951899
E+PT2 = -209.494565768521 +/- 3.750711794848467E-004
E+rPT2 = -209.490286990147 +/- 3.644700633403513E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.275575854491
Ven = -810.306994002323
Vee = 230.487155247226
Vecp = 0.000000000000000E+000
T = 209.201081800410
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1811 -209.55815398
-0.2207 -209.55672556
-0.2590 -209.55385622
-0.3013 -209.54851870
-0.3427 -209.54451573
-0.3804 -209.54071256
-0.4103 -209.53792630
=========== ===================
* Number of unique alpha determinants 3885
* Number of unique beta determinants 3887
.. >>>>> [ RES MEM : 12.911316 GB ] [ VIRT MEM : 37.305729 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 306.146531 s ] [ CPU TIME: 5232.642975 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) 0.3876802325248718E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -209.3431869881 0.011573 0.924E-02
2 -209.3826940270 0.007452 0.295E-03
3 -209.3837027358 0.007523 0.555E-04
4 -209.3837873101 0.007423 0.869E-05
5 -209.3838018038 0.007392 0.684E-06
6 -209.3838040709 0.007366 0.724E-07
7 -209.3838043749 0.007359 0.930E-08
8 -209.3838044153 0.007357 0.132E-08
9 -209.3838044210 0.007357 0.166E-09
10 -209.3838044216 0.007357 0.154E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 12.937523 GB ] [ VIRT MEM : 37.635204 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 306.746793 s ] [ CPU TIME: 5275.734555 s ] <<<<< ..
.. >>>>> [ RES MEM : 12.927532 GB ] [ VIRT MEM : 37.621334 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 306.748551 s ] [ CPU TIME: 5275.861290 s ] <<<<< ..
* Energy of state 1 -209.3838044216367
* S^2 of state 1 0.7356863260439657E-02
* Saved determinants 20480
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.924000 GB ] [ VIRT MEM : 37.615963 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 308.807756 s ] [ CPU TIME: 5324.430579 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 12.924000 GB ] [ VIRT MEM : 37.615963 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 308.808208 s ] [ CPU TIME: 5324.463155 s ] <<<<< ..
* Number of selectors 20480
* Number of comb teeth 100
* pt2_n_tasks_max 3
* PT2 Energy denominator -209.3838044216367
.. >>>>> [ RES MEM : 12.923737 GB ] [ VIRT MEM : 37.615963 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 311.470236 s ] [ CPU TIME: 5361.116343 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 12.923737 GB ] [ VIRT MEM : 37.615963 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 311.470573 s ] [ CPU TIME: 5361.116627 s ] <<<<< ..
* Number of selectors 20480
* Number of comb teeth 100
* pt2_n_tasks_max 3
* Number of tasks 21210
* Number of fragmented tasks 365
* Number of threads for PT2 72
* Memory (Gb) 0.2267618238925934
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -209.5070943997 0.984E-03 0.7787289617 0.0215780305 8.8733
6 -209.5073970544 0.580E-03 0.7798318831 0.0216338932 10.0065
7 -209.5073023705 0.495E-03 0.7785407695 0.0216312291 11.2649
9 -209.5073426827 0.411E-03 0.7783231178 0.0216425912 13.3365
14 -209.5070338438 0.168E-03 0.7759991735 0.0215987954 14.7150
18 -209.5069836267 0.147E-03 0.7758191842 0.0215882779 16.0320
19 -209.5069511000 0.141E-03 0.7755758351 0.0215832105 17.2480
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.136036 GB ] [ VIRT MEM : 37.796169 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 337.147056 s ] [ CPU TIME: 6629.371579 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 13.136036 GB ] [ VIRT MEM : 37.796169 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 337.147397 s ] [ CPU TIME: 6629.371869 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 0.8216090738718891
Summary at N_det = 20480
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -209.38380442
# PT2 -0.12314668 0.00014059
# rPT2 -0.12054493 0.00013762
#
# E+PT2 -209.50695110 0.00014059
# E+rPT2 -209.50434935 0.00013762
# ============ =============================
N_det = 20480
N_states = 1
* State 1
< S^2 > = 7.356863260439657E-003
E = -209.383804421637
Variance = 0.775575835115114
PT norm = 0.146912254398034
PT2 = -0.123146678337372
rPT2 = -0.120544931702652
E+PT2 = -209.506951099974 +/- 1.405897338268457E-004
E+rPT2 = -209.504349353339 +/- 1.376194639681813E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.275575854491
Ven = -810.258974049600
Vee = 230.403002001833
Vecp = 0.000000000000000E+000
T = 209.196591771639
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1471 -209.56817034
-0.1811 -209.56301599
-0.2207 -209.56025924
-0.2590 -209.55739644
-0.3013 -209.55289675
-0.3427 -209.54919654
-0.3804 -209.54567936
=========== ===================
* Number of unique alpha determinants 7504
* Number of unique beta determinants 7502
.. >>>>> [ RES MEM : 13.137821 GB ] [ VIRT MEM : 37.796169 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 342.579486 s ] [ CPU TIME: 6706.485458 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) 0.7661384716629982E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -209.3838066560 0.007357 0.642E-02
2 -209.4127644433 0.004798 0.278E-03
3 -209.4134830938 0.004882 0.639E-04
4 -209.4135630722 0.004872 0.521E-05
5 -209.4135761432 0.004869 0.416E-06
6 -209.4135778887 0.004868 0.573E-07
7 -209.4135781403 0.004867 0.845E-08
8 -209.4135781786 0.004866 0.140E-08
9 -209.4135781849 0.004865 0.215E-09
10 -209.4135781858 0.004865 0.265E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 13.181107 GB ] [ VIRT MEM : 37.841034 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 344.286899 s ] [ CPU TIME: 6829.105333 s ] <<<<< ..
.. >>>>> [ RES MEM : 13.161072 GB ] [ VIRT MEM : 37.813194 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 344.290031 s ] [ CPU TIME: 6829.331590 s ] <<<<< ..
* Energy of state 1 -209.4135781858326
* S^2 of state 1 0.4865004648532322E-02
* Saved determinants 40960
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.149700 GB ] [ VIRT MEM : 37.798458 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 346.548046 s ] [ CPU TIME: 6882.181949 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 13.149700 GB ] [ VIRT MEM : 37.798458 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 346.548560 s ] [ CPU TIME: 6882.219518 s ] <<<<< ..
* Number of selectors 40960
* Number of comb teeth 100
* pt2_n_tasks_max 5
* PT2 Energy denominator -209.4135781858326
.. >>>>> [ RES MEM : 13.149929 GB ] [ VIRT MEM : 37.798458 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 349.217067 s ] [ CPU TIME: 6919.119895 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 13.149929 GB ] [ VIRT MEM : 37.798458 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 349.217460 s ] [ CPU TIME: 6919.120233 s ] <<<<< ..
* Number of selectors 40960
* Number of comb teeth 100
* pt2_n_tasks_max 5
* Number of tasks 47094
* Number of fragmented tasks 5111
* Number of threads for PT2 72
* Memory (Gb) 0.4486424744129181
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -209.5165117290 0.206E-02 0.6996590020 0.0164758729 10.6677
5 -209.5173435987 0.146E-02 0.7042558124 0.0166186803 12.0659
6 -209.5169122624 0.118E-02 0.7009549040 0.0165536879 13.9889
8 -209.5166102955 0.823E-03 0.6980858744 0.0165228359 16.3315
9 -209.5168424441 0.755E-03 0.7007036170 0.0165422657 17.6813
12 -209.5168801610 0.502E-03 0.7003300916 0.0165550093 19.8045
14 -209.5168387757 0.419E-03 0.6999920881 0.0165517168 21.8505
18 -209.5170758156 0.367E-03 0.7025285224 0.0165707588 23.3459
19 -209.5169409973 0.373E-03 0.7015033849 0.0165522720 24.5462
20 -209.5169079079 0.355E-03 0.7011644456 0.0165495115 26.9119
25 -209.5170216774 0.280E-03 0.7019998688 0.0165666649 27.9873
27 -209.5168478778 0.260E-03 0.7006118624 0.0165452748 29.2569
28 -209.5167935112 0.256E-03 0.7000839395 0.0165393472 30.6174
29 -209.5168105603 0.262E-03 0.7001623569 0.0165415556 32.3489
32 -209.5167744861 0.224E-03 0.6999336817 0.0165367367 34.2619
34 -209.5167422912 0.213E-03 0.6994336653 0.0165363770 36.1373
39 -209.5168326015 0.187E-03 0.7002761140 0.0165452065 37.3336
41 -209.5168549748 0.167E-03 0.7005273056 0.0165474137 39.3348
43 -209.5168659938 0.160E-03 0.7006178936 0.0165487016 40.4135
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.499779 GB ] [ VIRT MEM : 38.095860 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 398.712853 s ] [ CPU TIME: 9855.094564 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 13.499779 GB ] [ VIRT MEM : 38.095860 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 398.713256 s ] [ CPU TIME: 9855.094922 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 0.8520087137636079
Summary at N_det = 40960
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -209.41357819
# PT2 -0.10328781 0.00015967
# rPT2 -0.10160635 0.00015707
#
# E+PT2 -209.51686599 0.00015967
# E+rPT2 -209.51518454 0.00015707
# ============ =============================
N_det = 40960
N_states = 1
* State 1
< S^2 > = 4.865004648532322E-003
E = -209.413578185833
Variance = 0.700617893570987
PT norm = 0.128641756739173
PT2 = -0.103287807923960
rPT2 = -0.101606354682007
E+PT2 = -209.516865993757 +/- 1.596715039804459E-004
E+rPT2 = -209.515184540515 +/- 1.570721636186761E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.275575854491
Ven = -810.270163187689
Vee = 230.367525198141
Vecp = 0.000000000000000E+000
T = 209.213483949225
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1205 -209.57331583
-0.1471 -209.57048543
-0.1811 -209.56618561
-0.2207 -209.56321479
-0.2590 -209.56041619
-0.3013 -209.55643746
-0.3427 -209.55301616
=========== ===================
* Number of unique alpha determinants 14419
* Number of unique beta determinants 14419
.. >>>>> [ RES MEM : 13.503857 GB ] [ VIRT MEM : 38.095860 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 405.329248 s ] [ CPU TIME: 9967.013083 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) 0.1513631194829941
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -209.4135785759 0.004865 0.429E-02
2 -209.4345697278 0.003396 0.243E-03
3 -209.4351407722 0.003491 0.537E-04
4 -209.4352125243 0.003500 0.416E-05
5 -209.4352240136 0.003497 0.319E-06
6 -209.4352254602 0.003498 0.504E-07
7 -209.4352256974 0.003499 0.953E-08
8 -209.4352257420 0.003498 0.153E-08
9 -209.4352257486 0.003498 0.211E-09
10 -209.4352257495 0.003498 0.316E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 13.585976 GB ] [ VIRT MEM : 38.194588 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 410.196103 s ] [ CPU TIME: 10316.557096 s ] <<<<< ..
.. >>>>> [ RES MEM : 13.545841 GB ] [ VIRT MEM : 38.138916 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 410.201809 s ] [ CPU TIME: 10316.967373 s ] <<<<< ..
* Energy of state 1 -209.4352257495269
* S^2 of state 1 0.3497820325660081E-02
* Saved determinants 81920
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.515064 GB ] [ VIRT MEM : 38.103718 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 413.479420 s ] [ CPU TIME: 10392.840806 s ] <<<<< ..
* Number of generators 81920
.. >>>>> [ RES MEM : 13.515064 GB ] [ VIRT MEM : 38.103718 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 413.480050 s ] [ CPU TIME: 10392.885773 s ] <<<<< ..
* Number of selectors 81920
* Number of comb teeth 100
* pt2_n_tasks_max 9
* PT2 Energy denominator -209.4352257495269
.. >>>>> [ RES MEM : 13.525192 GB ] [ VIRT MEM : 38.113506 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 416.509427 s ] [ CPU TIME: 10436.491537 s ] <<<<< ..
* Number of generators 81920
.. >>>>> [ RES MEM : 13.525192 GB ] [ VIRT MEM : 38.113506 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 416.509934 s ] [ CPU TIME: 10436.491986 s ] <<<<< ..
* Number of selectors 81920
* Number of comb teeth 100
* pt2_n_tasks_max 9
* Number of tasks 96402
* Number of fragmented tasks 6191
* Number of threads for PT2 72
* Memory (Gb) 0.8924037754535675
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -209.5235573554 0.126E-02 0.6310844797 0.0131879000 15.0367
4 -209.5233940009 0.830E-03 0.6282879481 0.0131910649 17.9267
5 -209.5235473840 0.684E-03 0.6300642239 0.0131977896 19.5619
6 -209.5243850245 0.903E-03 0.6394509234 0.0132610017 21.0457
7 -209.5243269812 0.738E-03 0.6389474817 0.0132503308 23.7510
8 -209.5241624517 0.638E-03 0.6373719287 0.0132325675 26.0561
9 -209.5244171597 0.583E-03 0.6382776279 0.0132899131 27.4177
10 -209.5245709761 0.560E-03 0.6390492829 0.0133243657 28.4777
12 -209.5244921897 0.451E-03 0.6383603318 0.0133107773 31.1387
14 -209.5247955144 0.475E-03 0.6413387714 0.0133403609 34.8559
17 -209.5250091545 0.398E-03 0.6439046294 0.0133534068 36.3180
18 -209.5248663940 0.402E-03 0.6424858692 0.0133391181 38.6034
20 -209.5247247080 0.355E-03 0.6414073420 0.0133207366 40.4638
22 -209.5246219534 0.333E-03 0.6402292236 0.0133138428 41.4815
24 -209.5246672599 0.317E-03 0.6409272835 0.0133145467 44.4277
26 -209.5246595446 0.295E-03 0.6409857472 0.0133116892 45.9920
27 -209.5247487281 0.298E-03 0.6419704566 0.0133184226 47.3107
28 -209.5247988258 0.291E-03 0.6423779759 0.0133243214 49.5177
30 -209.5248799337 0.251E-03 0.6435132136 0.0133266661 52.5384
33 -209.5248927660 0.227E-03 0.6438890650 0.0133242850 54.8317
36 -209.5248210473 0.211E-03 0.6430961987 0.0133184743 56.9688
39 -209.5249523451 0.193E-03 0.6443176677 0.0133326744 59.7442
41 -209.5248694956 0.209E-03 0.6434699457 0.0133253918 60.9588
42 -209.5248282063 0.208E-03 0.6430815743 0.0133210911 62.1624
43 -209.5248896060 0.193E-03 0.6435918920 0.0133289757 64.0687
47 -209.5248805494 0.174E-03 0.6438446745 0.0133235247 67.7746
52 -209.5248051687 0.157E-03 0.6433063065 0.0133124681 70.2477
54 -209.5248204791 0.148E-03 0.6435631439 0.0133125123 72.3671
60 -209.5248510319 0.149E-03 0.6437552465 0.0133173323 73.7357
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 14.268570 GB ] [ VIRT MEM : 38.748127 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 499.861511 s ] [ CPU TIME: 15804.755672 s ] <<<<< ..
* Number of generators 81920
.. >>>>> [ RES MEM : 14.268570 GB ] [ VIRT MEM : 38.748127 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 499.861997 s ] [ CPU TIME: 15804.756106 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 0.8727252139308107
Summary at N_det = 81920
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -209.43522575
# PT2 -0.08964403 0.00014942
# rPT2 -0.08846575 0.00014745
#
# E+PT2 -209.52486978 0.00014942
# E+rPT2 -209.52369150 0.00014745
# ============ =============================
N_det = 81920
N_states = 1
* State 1
< S^2 > = 3.497820325660081E-003
E = -209.435225749527
Variance = 0.643966156699733
PT norm = 0.115408134996800
PT2 = -8.964403066080334E-002
rPT2 = -8.846575198177224E-002
E+PT2 = -209.524869780188 +/- 1.494163219429573E-004
E+rPT2 = -209.523691501509 +/- 1.474523979075602E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.275575854491
Ven = -810.260812810782
Vee = 230.316953807607
Vecp = 0.000000000000000E+000
T = 209.233057399158
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1016 -209.58096244
-0.1205 -209.57661273
-0.1471 -209.57317721
-0.1811 -209.56903846
-0.2207 -209.56593284
-0.2590 -209.56315122
-0.3013 -209.55948913
=========== ===================
* Number of unique beta determinants 27245
* Number of unique alpha determinants 27273
.. >>>>> [ RES MEM : 14.282932 GB ] [ VIRT MEM : 38.751095 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 513.051364 s ] [ CPU TIME: 16000.726435 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) 0.2979784086346626
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -209.4352258767 0.003498 0.280E-02
2 -209.4499428153 0.002472 0.191E-03
3 -209.4503925678 0.002526 0.439E-04
4 -209.4504567040 0.002529 0.420E-05
5 -209.4504689486 0.002517 0.403E-06
6 -209.4504708979 0.002517 0.780E-07
7 -209.4504712996 0.002517 0.175E-07
8 -209.4504713870 0.002517 0.305E-08
9 -209.4504714006 0.002517 0.439E-09
10 -209.4504714025 0.002517 0.619E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 14.473602 GB ] [ VIRT MEM : 38.974762 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 593.510030 s ] [ CPU TIME: 17239.897468 s ] <<<<< ..
.. >>>>> [ RES MEM : 14.393112 GB ] [ VIRT MEM : 38.863914 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 593.521233 s ] [ CPU TIME: 17240.702169 s ] <<<<< ..
* Energy of state 1 -209.4504714024987
* S^2 of state 1 0.2517209227995896E-02
* Saved determinants 163840
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 14.323315 GB ] [ VIRT MEM : 38.790180 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 597.424021 s ] [ CPU TIME: 17327.265025 s ] <<<<< ..
* Number of generators 163836
.. >>>>> [ RES MEM : 14.323315 GB ] [ VIRT MEM : 38.790180 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 597.424793 s ] [ CPU TIME: 17327.321263 s ] <<<<< ..
* Number of selectors 163836
* Number of comb teeth 100
* pt2_n_tasks_max 17
* PT2 Energy denominator -209.4504714024987
.. >>>>> [ RES MEM : 14.345207 GB ] [ VIRT MEM : 38.810207 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 600.140675 s ] [ CPU TIME: 17366.977031 s ] <<<<< ..
* Number of generators 163836
.. >>>>> [ RES MEM : 14.345207 GB ] [ VIRT MEM : 38.810207 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 600.141357 s ] [ CPU TIME: 17366.977655 s ] <<<<< ..
* Number of selectors 163836
* Number of comb teeth 100
* pt2_n_tasks_max 17
* Number of tasks 190048
* Number of fragmented tasks 7160
* Number of threads for PT2 72
* Memory (Gb) 1.779926269203425
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -209.5292545642 0.123E-02 0.5842151619 0.0111403766 29.7389
4 -209.5300978882 0.120E-02 0.5929168634 0.0112219529 31.4758
5 -209.5299688604 0.108E-02 0.5901061496 0.0112361120 35.8510
6 -209.5301947469 0.905E-03 0.5927471749 0.0112517311 40.0638
8 -209.5303267576 0.757E-03 0.5951701038 0.0112467023 44.9989
9 -209.5305823533 0.706E-03 0.5972629630 0.0112808503 46.8448
10 -209.5306705127 0.671E-03 0.5983853351 0.0112822880 48.4428
11 -209.5308484450 0.615E-03 0.5995562874 0.0113097405 51.0872
12 -209.5312255136 0.672E-03 0.6035119564 0.0113416897 52.9369
13 -209.5308156944 0.689E-03 0.5996982973 0.0112955084 54.0716
14 -209.5306712886 0.654E-03 0.5983269014 0.0112789206 57.2190
15 -209.5309490061 0.670E-03 0.6013119952 0.0113028020 63.3349
18 -209.5309474681 0.588E-03 0.6009567169 0.0113065148 65.0028
19 -209.5310135446 0.549E-03 0.6024505855 0.0113011219 67.1898
20 -209.5309682995 0.523E-03 0.6016501376 0.0113027845 70.0881
22 -209.5308911714 0.484E-03 0.6011367436 0.0112915414 74.3778
26 -209.5308872755 0.450E-03 0.6013883886 0.0112864424 78.1831
27 -209.5308406623 0.435E-03 0.6010436905 0.0112801385 82.2058
29 -209.5308594382 0.391E-03 0.6013715469 0.0112803666 83.5396
30 -209.5308349438 0.379E-03 0.6010781005 0.0112789096 84.6978
31 -209.5307079991 0.365E-03 0.5999528988 0.0112641694 88.4451
32 -209.5307428001 0.364E-03 0.6002793415 0.0112680940 89.4650
35 -209.5307345812 0.312E-03 0.6004788008 0.0112635221 93.7808
37 -209.5308105607 0.321E-03 0.6010747876 0.0112746928 96.1398
39 -209.5308480136 0.304E-03 0.6014066794 0.0112792254 97.2738
41 -209.5308486796 0.285E-03 0.6013430183 0.0112803386 99.5204
42 -209.5309730904 0.305E-03 0.6027090223 0.0112915071 103.5799
43 -209.5309541416 0.275E-03 0.6024025492 0.0112915404 105.3445
44 -209.5309179675 0.271E-03 0.6019781212 0.0112886751 106.9928
47 -209.5308695487 0.255E-03 0.6014296874 0.0112846010 108.4548
48 -209.5309459402 0.235E-03 0.6020768212 0.0112936987 111.0878
51 -209.5309898346 0.211E-03 0.6022497947 0.0113018701 113.2159
54 -209.5308869333 0.200E-03 0.6012511900 0.0112914475 115.4368
55 -209.5309140499 0.196E-03 0.6014594493 0.0112950998 119.0728
58 -209.5309559818 0.185E-03 0.6017812013 0.0113007133 120.8288
61 -209.5308986107 0.179E-03 0.6012156729 0.0112949684 123.8998
63 -209.5308587995 0.168E-03 0.6009759973 0.0112878966 125.3114
67 -209.5308564021 0.161E-03 0.6009538254 0.0112876644 126.3269
68 -209.5308566118 0.158E-03 0.6009286913 0.0112879473 129.5720
74 -209.5308663681 0.141E-03 0.6009369498 0.0112902640 131.3008
76 -209.5308699174 0.134E-03 0.6010620870 0.0112893358 134.3179
78 -209.5308702927 0.130E-03 0.6010389652 0.0112895284 139.7820
84 -209.5308139531 0.127E-03 0.6005077024 0.0112833057 141.1333
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 14.913593 GB ] [ VIRT MEM : 39.149364 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 750.868061 s ] [ CPU TIME: 27526.202207 s ] <<<<< ..
* Number of generators 163836
.. >>>>> [ RES MEM : 14.913593 GB ] [ VIRT MEM : 39.149364 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 750.868751 s ] [ CPU TIME: 27526.202837 s ] <<<<< ..
* Number of selectors 163836
* 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 0.8867163647278139
Summary at N_det = 163840
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -209.45047140
# PT2 -0.08034255 0.00012728
# rPT2 -0.07944614 0.00012586
#
# E+PT2 -209.53081395 0.00012728
# E+rPT2 -209.52991754 0.00012586
# ============ =============================
N_det = 163840
N_states = 1
* State 1
< S^2 > = 2.517209227995896E-003
E = -209.450471402499
Variance = 0.600507702382672
PT norm = 0.106222905665443
PT2 = -8.034255064533319E-002
rPT2 = -7.944613561149760E-002
E+PT2 = -209.530813953144 +/- 1.272784394283510E-004
E+rPT2 = -209.529917538110 +/- 1.258583412901880E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.275575854491
Ven = -810.242029790428
Vee = 230.274425128778
Vecp = 0.000000000000000E+000
T = 209.241557404661
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0885 -209.58475740
-0.1016 -209.58254602
-0.1205 -209.57877920
-0.1471 -209.57530119
-0.1811 -209.57131588
-0.2207 -209.56818347
-0.2590 -209.56544012
=========== ===================
* Number of unique beta determinants 51585
* Number of unique alpha determinants 51392
.. >>>>> [ RES MEM : 14.869587 GB ] [ VIRT MEM : 39.082355 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 767.513606 s ] [ CPU TIME: 27942.677861 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) 0.5870849862694740
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -209.4504714621 0.002517 0.167E-02
2 -209.4599308205 0.002039 0.124E-03
3 -209.4602435183 0.002090 0.293E-04
4 -209.4602900264 0.002094 0.356E-05
5 -209.4603004517 0.002081 0.358E-06
6 -209.4603022895 0.002081 0.773E-07
7 -209.4603027158 0.002083 0.198E-07
8 -209.4603028160 0.002083 0.382E-08
9 -209.4603028335 0.002083 0.654E-09
10 -209.4603028363 0.002083 0.117E-09
11 -209.4603028368 0.002083 0.220E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 14.927189 GB ] [ VIRT MEM : 39.183563 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 887.072653 s ] [ CPU TIME: 31518.976053 s ] <<<<< ..
.. >>>>> [ RES MEM : 14.604965 GB ] [ VIRT MEM : 38.815876 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 887.111277 s ] [ CPU TIME: 31521.750372 s ] <<<<< ..
* Energy of state 1 -209.4603028367976
* S^2 of state 1 0.2082819576097700E-02
* Saved determinants 327680
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 14.601070 GB ] [ VIRT MEM : 38.808056 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 893.543126 s ] [ CPU TIME: 31646.053752 s ] <<<<< ..
* Number of generators 327673
.. >>>>> [ RES MEM : 14.601070 GB ] [ VIRT MEM : 38.808056 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 893.544308 s ] [ CPU TIME: 31646.139051 s ] <<<<< ..
* Number of selectors 327673
* Number of comb teeth 100
* pt2_n_tasks_max 33
* PT2 Energy denominator -209.4603028367976
.. >>>>> [ RES MEM : 14.596661 GB ] [ VIRT MEM : 38.795856 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 896.680258 s ] [ CPU TIME: 31693.961059 s ] <<<<< ..
* Number of generators 327673
.. >>>>> [ RES MEM : 14.596661 GB ] [ VIRT MEM : 38.795856 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 896.681314 s ] [ CPU TIME: 31693.962054 s ] <<<<< ..
* Number of selectors 327673
* Number of comb teeth 100
* pt2_n_tasks_max 33
* Number of tasks 369849
* Number of fragmented tasks 7919
* Number of threads for PT2 72
* Memory (Gb) 3.554971392117441
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -209.5363502196 0.162E-02 0.5804815193 0.0103221237 61.6942
5 -209.5359646771 0.933E-03 0.5778856207 0.0102819911 72.5107
6 -209.5356286837 0.751E-03 0.5782674932 0.0101910421 75.1517
7 -209.5352853169 0.658E-03 0.5741826546 0.0101704266 84.1629
8 -209.5352871564 0.580E-03 0.5732082854 0.0101840138 87.4500
10 -209.5352581551 0.434E-03 0.5739892970 0.0101553495 89.4924
11 -209.5351428543 0.409E-03 0.5727887522 0.0101468762 94.3178
12 -209.5351581537 0.350E-03 0.5728319094 0.0101474897 96.8015
13 -209.5350256248 0.370E-03 0.5718670302 0.0101270404 97.9796
14 -209.5353519745 0.438E-03 0.5744411903 0.0101691140 103.9842
15 -209.5350683268 0.499E-03 0.5727062058 0.0101231543 105.0848
17 -209.5351924250 0.432E-03 0.5742876003 0.0101314011 112.3982
19 -209.5350532803 0.399E-03 0.5724222122 0.0101249404 118.5032
20 -209.5350337635 0.362E-03 0.5721228991 0.0101236581 122.6074
25 -209.5348891637 0.287E-03 0.5707794529 0.0101093377 125.9222
27 -209.5349592935 0.254E-03 0.5716449866 0.0101133732 142.6622
30 -209.5349931807 0.234E-03 0.5718592698 0.0101191217 152.9944
33 -209.5351192450 0.242E-03 0.5731175778 0.0101315995 161.3979
36 -209.5351383852 0.231E-03 0.5731086834 0.0101357632 164.9282
37 -209.5350950181 0.228E-03 0.5728464182 0.0101301429 169.1633
41 -209.5350345874 0.217E-03 0.5720100093 0.0101291775 170.1922
42 -209.5350903471 0.220E-03 0.5726119500 0.0101338600 172.0952
43 -209.5350407833 0.221E-03 0.5723793943 0.0101238614 182.0572
45 -209.5349929887 0.206E-03 0.5718580141 0.0101199227 186.9902
47 -209.5349419235 0.201E-03 0.5714118065 0.0101144580 190.7952
48 -209.5349292203 0.194E-03 0.5714794764 0.0101096933 194.7762
50 -209.5349077570 0.191E-03 0.5713460827 0.0101058999 197.7463
54 -209.5349522966 0.176E-03 0.5716935701 0.0101127965 207.5330
60 -209.5349106870 0.170E-03 0.5714032139 0.0101063525 213.0862
65 -209.5349152643 0.156E-03 0.5714055296 0.0101067111 218.1432
69 -209.5348936463 0.159E-03 0.5712174358 0.0101035963 220.8129
73 -209.5349100313 0.154E-03 0.5713393791 0.0101061833 223.9602
75 -209.5348605201 0.151E-03 0.5708620843 0.0101007375 229.6822
77 -209.5348730242 0.149E-03 0.5710543848 0.0101011467 231.6942
78 -209.5348822070 0.147E-03 0.5711571173 0.0101018216 237.5502
81 -209.5348737448 0.143E-03 0.5710940458 0.0101006612 241.1891
84 -209.5349001643 0.139E-03 0.5714301256 0.0101018177 245.7512
87 -209.5348915647 0.135E-03 0.5713730545 0.0101002890 251.8812
91 -209.5349123684 0.130E-03 0.5715830357 0.0101018843 257.0790
96 -209.5349508338 0.126E-03 0.5719550859 0.0101060549 259.6268
100 -209.5349518024 0.122E-03 0.5719812694 0.0101055938 261.2833
103 -209.5349191415 0.112E-03 0.5716017520 0.0101035240 269.2700
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 15.287621 GB ] [ VIRT MEM : 39.189869 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1176.034769 s ] [ CPU TIME: 51058.990234 s ] <<<<< ..
* Number of generators 327673
.. >>>>> [ RES MEM : 15.287621 GB ] [ VIRT MEM : 39.189869 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1176.035784 s ] [ CPU TIME: 51058.991191 s ] <<<<< ..
* Number of selectors 327673
* 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 0.8953027996301950
Summary at N_det = 327680
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -209.46030284
# PT2 -0.07461630 0.00011198
# rPT2 -0.07386996 0.00011086
#
# E+PT2 -209.53491914 0.00011198
# E+rPT2 -209.53417279 0.00011086
# ============ =============================
N_det = 327680
N_states = 1
* State 1
< S^2 > = 2.082819576097700E-003
E = -209.460302836798
Variance = 0.571601751999406
PT norm = 0.100516287080783
PT2 = -7.461630472807027E-002
rPT2 = -7.386995783849647E-002
E+PT2 = -209.534919141526 +/- 1.119827204324903E-004
E+rPT2 = -209.534172794636 +/- 1.108626173211744E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.275575854491
Ven = -810.231458103896
Vee = 230.248371352196
Vecp = 0.000000000000000E+000
T = 209.247208060411
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0794 -209.59054396
-0.0885 -209.58692142
-0.1016 -209.58421507
-0.1205 -209.58054749
-0.1471 -209.57704190
-0.1811 -209.57315629
-0.2207 -209.57002954
=========== ===================
* Number of unique beta determinants 99160
* Number of unique alpha determinants 97328
.. >>>>> [ RES MEM : 15.456413 GB ] [ VIRT MEM : 39.306908 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1202.388177 s ] [ CPU TIME: 52161.639443 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) 1.162199232727289
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -209.4603028404 0.002083 0.853E-03
2 -209.4656754676 0.002056 0.644E-04
3 -209.4658546251 0.002108 0.153E-04
4 -209.4658800204 0.002111 0.220E-05
5 -209.4658861937 0.002098 0.213E-06
6 -209.4658873004 0.002095 0.444E-07
7 -209.4658875453 0.002097 0.120E-07
8 -209.4658876085 0.002097 0.283E-08
9 -209.4658876219 0.002097 0.555E-09
10 -209.4658876245 0.002097 0.106E-09
11 -209.4658876250 0.002097 0.221E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 15.862133 GB ] [ VIRT MEM : 39.801201 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1420.345197 s ] [ CPU TIME: 62923.190862 s ] <<<<< ..
.. >>>>> [ RES MEM : 15.217777 GB ] [ VIRT MEM : 39.067303 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1420.443462 s ] [ CPU TIME: 62929.100167 s ] <<<<< ..
* Energy of state 1 -209.4658876249734
* S^2 of state 1 0.2097223156582730E-02
* Saved determinants 655360
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 15.099098 GB ] [ VIRT MEM : 38.944256 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1431.297413 s ] [ CPU TIME: 63106.198802 s ] <<<<< ..
* Number of generators 655319
.. >>>>> [ RES MEM : 15.099098 GB ] [ VIRT MEM : 38.944256 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1431.299322 s ] [ CPU TIME: 63106.336303 s ] <<<<< ..
* Number of selectors 655319
* Number of comb teeth 100
* pt2_n_tasks_max 66
* PT2 Energy denominator -209.4658876249734
.. >>>>> [ RES MEM : 15.218113 GB ] [ VIRT MEM : 39.049835 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1434.603659 s ] [ CPU TIME: 63159.513565 s ] <<<<< ..
* Number of generators 655319
.. >>>>> [ RES MEM : 15.218113 GB ] [ VIRT MEM : 39.049835 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1434.605428 s ] [ CPU TIME: 63159.515270 s ] <<<<< ..
* Number of selectors 655319
* Number of comb teeth 100
* pt2_n_tasks_max 66
* Number of tasks 736527
* Number of fragmented tasks 8436
* Number of threads for PT2 72
* Memory (Gb) 7.105097655691207
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -209.5373025649 0.682E-03 0.5585132304 0.0094196241 111.6016
4 -209.5372390343 0.445E-03 0.5550298485 0.0094694117 128.4031
5 -209.5377998970 0.679E-03 0.5586016449 0.0095547712 141.8776
7 -209.5380516250 0.321E-03 0.5604644022 0.0095975194 157.8486
9 -209.5381648964 0.387E-03 0.5604513687 0.0096283089 179.2516
11 -209.5382167495 0.374E-03 0.5601139772 0.0096408033 187.9466
13 -209.5379005760 0.444E-03 0.5581992039 0.0095903644 194.9216
14 -209.5377628499 0.434E-03 0.5572740043 0.0095679111 196.9786
15 -209.5378002965 0.405E-03 0.5578732937 0.0095672192 200.4746
17 -209.5378383955 0.458E-03 0.5584144593 0.0095692307 219.7203
20 -209.5377183992 0.394E-03 0.5582094821 0.0095422830 235.4188
22 -209.5374036335 0.360E-03 0.5561521867 0.0094923060 245.5004
25 -209.5374360243 0.317E-03 0.5561708210 0.0094997774 257.6997
26 -209.5373543706 0.315E-03 0.5552055567 0.0094942456 258.7176
27 -209.5375383695 0.328E-03 0.5572912993 0.0095095003 267.9096
29 -209.5376149198 0.306E-03 0.5581719170 0.0095147812 282.1226
30 -209.5375765464 0.298E-03 0.5578105536 0.0095102846 289.3816
32 -209.5375214192 0.305E-03 0.5569277912 0.0095092133 302.9726
35 -209.5373535581 0.304E-03 0.5557614908 0.0094841002 324.5415
36 -209.5373726413 0.296E-03 0.5559039188 0.0094873950 327.0541
42 -209.5373657406 0.286E-03 0.5558825882 0.0094855794 350.4696
48 -209.5372704153 0.269E-03 0.5546385068 0.0094802478 367.0209
54 -209.5374292608 0.251E-03 0.5557387498 0.0095033397 377.8816
55 -209.5374318389 0.247E-03 0.5558386537 0.0095026008 392.8966
58 -209.5373815036 0.221E-03 0.5551701016 0.0095001035 402.8573
63 -209.5373240351 0.211E-03 0.5546876388 0.0094932924 412.9108
65 -209.5373330519 0.213E-03 0.5547142853 0.0094955854 416.7656
69 -209.5373202763 0.193E-03 0.5545754851 0.0094949110 446.6126
71 -209.5373237600 0.187E-03 0.5545594077 0.0094956528 462.5006
82 -209.5373252892 0.158E-03 0.5545677944 0.0094954395 474.6446
90 -209.5373761583 0.148E-03 0.5552005923 0.0094984799 480.4936
91 -209.5374183873 0.152E-03 0.5557001561 0.0095017496 483.4839
96 -209.5374739893 0.151E-03 0.5561453916 0.0095088862 489.7656
97 -209.5374648937 0.149E-03 0.5560300714 0.0095082398 492.0227
98 -209.5374686127 0.148E-03 0.5560481926 0.0095087804 502.6099
105 -209.5374931563 0.140E-03 0.5563196382 0.0095111813 510.9086
106 -209.5374806075 0.139E-03 0.5561645596 0.0095103135 513.5181
109 -209.5374930834 0.137E-03 0.5562977944 0.0095113145 526.2457
112 -209.5374839459 0.134E-03 0.5562505594 0.0095096502 527.9696
114 -209.5374924039 0.129E-03 0.5562868752 0.0095109536 536.2199
117 -209.5374905187 0.125E-03 0.5562404991 0.0095112720 542.3238
124 -209.5374497799 0.119E-03 0.5558720496 0.0095065838 553.0285
128 -209.5374808012 0.118E-03 0.5561313981 0.0095104165 577.7232
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 15.600800 GB ] [ VIRT MEM : 38.925964 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2023.457139 s ] [ CPU TIME: 104669.506676 s ] <<<<< ..
* Number of generators 655319
.. >>>>> [ RES MEM : 15.600800 GB ] [ VIRT MEM : 38.925964 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2023.458954 s ] [ CPU TIME: 104669.508429 s ] <<<<< ..
* Number of selectors 655319
* 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 0.8998313219962605
Summary at N_det = 655360
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -209.46588762
# PT2 -0.07161567 0.00011775
# rPT2 -0.07094084 0.00011664
#
# E+PT2 -209.53750329 0.00011775
# E+rPT2 -209.53682846 0.00011664
# ============ =============================
N_det = 655360
N_states = 1
* State 1
< S^2 > = 2.097223156582730E-003
E = -209.465887624973
Variance = 0.556351774342820
PT norm = 9.753237706052885E-002
PT2 = -7.161566616445794E-002
rPT2 = -7.094083687269641E-002
E+PT2 = -209.537503291138 +/- 1.177473390525170E-004
E+rPT2 = -209.536828461846 +/- 1.166378143119784E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.275575854491
Ven = -810.222081086139
Vee = 230.229408445797
Vecp = 0.000000000000000E+000
T = 209.251209160877
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0739 -209.60114648
-0.0794 -209.59389219
-0.0885 -209.58918594
-0.1016 -209.58589628
-0.1205 -209.58210086
-0.1471 -209.57851487
-0.1811 -209.57467010
=========== ===================
* Number of unique beta determinants 187695
* Number of unique alpha determinants 187333
.. >>>>> [ RES MEM : 15.662754 GB ] [ VIRT MEM : 38.972748 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2076.334072 s ] [ CPU TIME: 107652.478699 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) 2.292885988950729
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -209.4658876287 0.002097 0.396E-03
2 -209.4687307412 0.002310 0.280E-04
3 -209.4688183527 0.002366 0.645E-05
4 -209.4688287552 0.002375 0.850E-06
5 -209.4688311322 0.002370 0.765E-07
6 -209.4688315373 0.002370 0.136E-07
7 -209.4688316074 0.002371 0.304E-08
8 -209.4688316234 0.002371 0.759E-09
9 -209.4688316272 0.002371 0.158E-09
10 -209.4688316279 0.002371 0.304E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 16.635502 GB ] [ VIRT MEM : 40.183617 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2543.785216 s ] [ CPU TIME: 135935.042399 s ] <<<<< ..
.. >>>>> [ RES MEM : 15.405132 GB ] [ VIRT MEM : 38.717297 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2543.914692 s ] [ CPU TIME: 135940.646902 s ] <<<<< ..
* Energy of state 1 -209.4688316279217
* S^2 of state 1 0.2370991485070081E-02
* Saved determinants 1310720
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 15.086739 GB ] [ VIRT MEM : 38.392075 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2563.620992 s ] [ CPU TIME: 136236.713481 s ] <<<<< ..
* Number of generators 1310595
.. >>>>> [ RES MEM : 15.086739 GB ] [ VIRT MEM : 38.392075 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2563.624364 s ] [ CPU TIME: 136236.949260 s ] <<<<< ..
* Number of selectors 1310595
* Number of comb teeth 100
* pt2_n_tasks_max 132
* PT2 Energy denominator -209.4688316279217
.. >>>>> [ RES MEM : 15.291565 GB ] [ VIRT MEM : 38.568363 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2567.376773 s ] [ CPU TIME: 136307.565343 s ] <<<<< ..
* Number of generators 1310595
.. >>>>> [ RES MEM : 15.291565 GB ] [ VIRT MEM : 38.568363 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2567.379958 s ] [ CPU TIME: 136307.568460 s ] <<<<< ..
* Number of selectors 1310595
* Number of comb teeth 100
* pt2_n_tasks_max 132
* Number of tasks 1444471
* Number of fragmented tasks 8717
* Number of threads for PT2 72
* Memory (Gb) 14.20534974951297
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -209.5378930290 0.103E-02 0.5421504411 0.0090431038 268.0171
5 -209.5379301924 0.612E-03 0.5401040611 0.0090975898 291.5971
7 -209.5389959204 0.806E-03 0.5476960770 0.0092554385 338.1021
8 -209.5390970228 0.683E-03 0.5495327839 0.0092650654 359.9383
11 -209.5398714178 0.734E-03 0.5566480842 0.0093488266 417.0740
12 -209.5398503475 0.669E-03 0.5557657990 0.0093543048 419.6442
14 -209.5402514265 0.677E-03 0.5605123103 0.0093823184 422.5311
15 -209.5401476578 0.638E-03 0.5591711877 0.0093760152 431.3049
18 -209.5397962704 0.591E-03 0.5559993337 0.0093352522 442.8251
19 -209.5396572437 0.576E-03 0.5543931787 0.0093240916 513.5881
25 -209.5391974322 0.503E-03 0.5504367795 0.0092705421 532.0651
26 -209.5391014976 0.477E-03 0.5496158738 0.0092584410 542.5779
28 -209.5391036503 0.445E-03 0.5495972114 0.0092588767 586.0451
29 -209.5390941087 0.416E-03 0.5493130632 0.0092611895 588.8961
32 -209.5390579842 0.366E-03 0.5486022216 0.0092618784 607.8801
33 -209.5391146407 0.353E-03 0.5490038378 0.0092693294 614.2721
34 -209.5390757844 0.345E-03 0.5486056203 0.0092659769 640.8021
37 -209.5392161627 0.335E-03 0.5497269763 0.0092857614 694.7110
42 -209.5393860509 0.312E-03 0.5513636155 0.0093055217 704.9951
45 -209.5394200280 0.301E-03 0.5514713171 0.0093117330 723.4081
50 -209.5394112637 0.255E-03 0.5516463639 0.0093057506 759.8551
52 -209.5393519086 0.250E-03 0.5510048958 0.0093003214 816.5651
70 -209.5393524701 0.203E-03 0.5515355554 0.0092937323 818.0121
71 -209.5393461198 0.201E-03 0.5515549500 0.0092920144 820.5041
73 -209.5393060244 0.201E-03 0.5510947226 0.0092887535 824.7531
76 -209.5393084194 0.199E-03 0.5511486247 0.0092888381 831.6282
78 -209.5393336750 0.195E-03 0.5514662448 0.0092902314 851.7881
80 -209.5393360764 0.193E-03 0.5513992738 0.0092919201 865.0041
81 -209.5392721503 0.184E-03 0.5508260078 0.0092848391 889.2351
87 -209.5393215508 0.177E-03 0.5510408820 0.0092935018 894.3921
90 -209.5393199905 0.176E-03 0.5511142040 0.0092920381 900.1961
92 -209.5392797435 0.174E-03 0.5507648829 0.0092873874 930.1298
96 -209.5392408155 0.168E-03 0.5504282824 0.0092827647 940.5071
100 -209.5392785219 0.162E-03 0.5507574577 0.0092873804 970.3351
104 -209.5392667618 0.159E-03 0.5506099113 0.0092864925 973.7721
105 -209.5392819448 0.158E-03 0.5507771290 0.0092878730 980.2771
107 -209.5392508665 0.153E-03 0.5504799419 0.0092842898 984.1201
112 -209.5392607551 0.148E-03 0.5506041391 0.0092846116 985.9381
113 -209.5392644781 0.146E-03 0.5506568200 0.0092848670 994.7964
114 -209.5392284520 0.146E-03 0.5504004552 0.0092794351 1029.7901
118 -209.5391989755 0.143E-03 0.5500538940 0.0092773100 1044.3301
123 -209.5392314624 0.141E-03 0.5504274472 0.0092799004 1068.6831
127 -209.5392297704 0.137E-03 0.5504381921 0.0092793467 1071.8891
128 -209.5392188343 0.134E-03 0.5502944977 0.0092787030 1076.7821
134 -209.5391794965 0.130E-03 0.5498875454 0.0092746657 1094.6534
135 -209.5391524983 0.133E-03 0.5496882023 0.0092708244 1105.1177
138 -209.5391551549 0.131E-03 0.5497059281 0.0092712130 1107.5433
141 -209.5391507150 0.130E-03 0.5496419186 0.0092710053 1129.4861
142 -209.5391404002 0.130E-03 0.5495395566 0.0092698776 1134.5931
144 -209.5391338332 0.126E-03 0.5495892337 0.0092671154 1143.8422
145 -209.5391322276 0.125E-03 0.5495947646 0.0092667148 1158.5252
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 16.224804 GB ] [ VIRT MEM : 38.983791 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3739.200654 s ] [ CPU TIME: 219324.415747 s ] <<<<< ..
* Number of generators 1310595
.. >>>>> [ RES MEM : 16.224804 GB ] [ VIRT MEM : 38.983791 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3739.203696 s ] [ CPU TIME: 219324.418729 s ] <<<<< ..
* Number of selectors 1310595
* 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 0.9018946811390932
Summary at N_det = 1310720
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -209.46883163
# PT2 -0.07028608 0.00012411
# rPT2 -0.06964082 0.00012297
#
# E+PT2 -209.53911770 0.00012411
# E+rPT2 -209.53847245 0.00012297
# ============ =============================
N_det = 1310720
N_states = 1
* State 1
< S^2 > = 2.370991485070081E-003
E = -209.468831627922
Variance = 0.549427417405295
PT norm = 9.625726040754641E-002
PT2 = -7.028607569700836E-002
rPT2 = -6.964082143898177E-002
E+PT2 = -209.539117703619 +/- 1.241139262648512E-004
E+rPT2 = -209.538472449361 +/- 1.229745108314441E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.275575854491
Ven = -810.218060243591
Vee = 230.218937405739
Vecp = 0.000000000000000E+000
T = 209.254715355440
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0709 -209.62653959
-0.0739 -209.60783400
-0.0794 -209.59759710
-0.0885 -209.59154663
-0.1016 -209.58758329
-0.1205 -209.58353188
-0.1471 -209.57981270
=========== ===================
* Number of unique beta determinants 360177
* Number of unique alpha determinants 351633
.. >>>>> [ RES MEM : 16.388126 GB ] [ VIRT MEM : 39.381554 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3853.349243 s ] [ CPU TIME: 226467.935591 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) 4.540705837309361
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -209.4688316284 0.002371 0.180E-03
2 -209.4702687930 0.002682 0.957E-05
3 -209.4703044677 0.002728 0.216E-05
4 -209.4703076061 0.002736 0.218E-06
5 -209.4703081975 0.002737 0.177E-07
6 -209.4703082982 0.002738 0.349E-08
7 -209.4703083159 0.002739 0.718E-09
8 -209.4703083195 0.002739 0.162E-09
9 -209.4703083204 0.002739 0.372E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 18.872139 GB ] [ VIRT MEM : 42.432076 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4794.701222 s ] [ CPU TIME: 287347.719999 s ] <<<<< ..
.. >>>>> [ RES MEM : 16.528427 GB ] [ VIRT MEM : 39.500912 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4794.977321 s ] [ CPU TIME: 287353.789526 s ] <<<<< ..
* Energy of state 1 -209.4703083203544
* S^2 of state 1 0.2738828019895883E-02
* Saved determinants 2621440
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 15.936672 GB ] [ VIRT MEM : 38.662766 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4833.529067 s ] [ CPU TIME: 287908.414626 s ] <<<<< ..
* Number of generators 2620961
.. >>>>> [ RES MEM : 15.936672 GB ] [ VIRT MEM : 38.662766 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4833.535372 s ] [ CPU TIME: 287908.867696 s ] <<<<< ..
* Number of selectors 2620961
* Number of comb teeth 100
* pt2_n_tasks_max 263
* PT2 Energy denominator -209.4703083203544
.. >>>>> [ RES MEM : 16.357986 GB ] [ VIRT MEM : 39.028336 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4838.084299 s ] [ CPU TIME: 288013.324904 s ] <<<<< ..
* Number of generators 2620961
.. >>>>> [ RES MEM : 16.357986 GB ] [ VIRT MEM : 39.028336 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4838.090342 s ] [ CPU TIME: 288013.330874 s ] <<<<< ..
* Number of selectors 2620961
* Number of comb teeth 100
* pt2_n_tasks_max 263
* Number of tasks 2847644
* Number of fragmented tasks 8789
* Number of threads for PT2 72
* Memory (Gb) 20.89086327876896
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -209.5398810673 0.155E-02 0.5454239531 0.0091528889 401.6593
4 -209.5396634859 0.108E-02 0.5416259398 0.0091534655 461.6350
5 -209.5402399110 0.104E-02 0.5474717829 0.0092082911 516.6654
6 -209.5401085407 0.793E-03 0.5474839028 0.0091677576 555.1912
7 -209.5399218459 0.660E-03 0.5448161671 0.0091630922 591.8483
8 -209.5395516732 0.600E-03 0.5407487638 0.0091327788 671.0499
9 -209.5395438344 0.544E-03 0.5398151858 0.0091440028 716.0189
13 -209.5395856665 0.401E-03 0.5398366446 0.0091490956 754.1958
14 -209.5397210037 0.395E-03 0.5413688002 0.0091605755 785.6782
15 -209.5397522349 0.369E-03 0.5419771790 0.0091583318 805.7001
18 -209.5399123873 0.277E-03 0.5431853599 0.0091847321 853.0529
19 -209.5398285715 0.275E-03 0.5425396215 0.0091753238 894.4144
20 -209.5397334444 0.278E-03 0.5416968892 0.0091648894 961.3907
22 -209.5396832691 0.263E-03 0.5418650697 0.0091516692 967.6642
23 -209.5396104383 0.262E-03 0.5409432829 0.0091476131 985.0749
25 -209.5396597642 0.252E-03 0.5418109489 0.0091465468 997.1928
26 -209.5396647291 0.242E-03 0.5423793053 0.0091402765 1012.7144
27 -209.5396212379 0.233E-03 0.5417161841 0.0091391932 1058.6881
28 -209.5395795285 0.229E-03 0.5415412588 0.0091302715 1115.3810
30 -209.5395069520 0.215E-03 0.5406615081 0.0091261515 1164.4585
32 -209.5395760329 0.220E-03 0.5415321624 0.0091303402 1205.7679
33 -209.5395902241 0.210E-03 0.5420719943 0.0091267042 1226.9622
34 -209.5395838753 0.204E-03 0.5420114295 0.0091252111 1250.4356
35 -209.5395796216 0.195E-03 0.5419769476 0.0091248019 1261.8364
37 -209.5396330117 0.192E-03 0.5423427562 0.0091323327 1274.3879
40 -209.5396648301 0.189E-03 0.5426326187 0.0091355332 1309.4458
42 -209.5396976121 0.187E-03 0.5428826723 0.0091399431 1415.5873
47 -209.5398049791 0.208E-03 0.5442268295 0.0091480763 1439.5830
50 -209.5397983073 0.194E-03 0.5439683027 0.0091492265 1458.3409
53 -209.5397024522 0.188E-03 0.5431473836 0.0091368113 1514.1668
60 -209.5397361724 0.187E-03 0.5434903700 0.0091400469 1546.7339
63 -209.5396264657 0.185E-03 0.5423177707 0.0091297605 1560.0949
67 -209.5396217019 0.186E-03 0.5426312441 0.0091238553 1578.6749
68 -209.5396190643 0.183E-03 0.5426168503 0.0091232992 1592.5212
69 -209.5396022221 0.181E-03 0.5424846599 0.0091211730 1617.0149
73 -209.5396135331 0.174E-03 0.5426548063 0.0091223210 1624.4636
74 -209.5396227933 0.172E-03 0.5427499429 0.0091229675 1639.2752
76 -209.5396344232 0.168E-03 0.5428292239 0.0091245368 1679.1471
78 -209.5397079160 0.172E-03 0.5436443806 0.0091312069 1689.8379
80 -209.5397146799 0.169E-03 0.5436802375 0.0091325780 1700.7694
81 -209.5397003326 0.167E-03 0.5435546233 0.0091307582 1711.7540
83 -209.5396796897 0.162E-03 0.5433684672 0.0091283734 1726.0435
86 -209.5396978055 0.158E-03 0.5436389131 0.0091287045 1750.5561
89 -209.5396514736 0.156E-03 0.5431736300 0.0091236521 1772.3679
90 -209.5396335955 0.155E-03 0.5429745030 0.0091220382 1788.9879
91 -209.5396293008 0.154E-03 0.5429074811 0.0091219137 1814.7399
93 -209.5396052823 0.152E-03 0.5425876138 0.0091204529 1836.4048
98 -209.5396107381 0.144E-03 0.5426059148 0.0091218662 1851.3429
100 -209.5396210363 0.142E-03 0.5426383250 0.0091239502 1860.8952
104 -209.5395408706 0.143E-03 0.5417679206 0.0091166003 1910.2765
109 -209.5395318533 0.140E-03 0.5416466398 0.0091159392 1941.8910
111 -209.5395110999 0.138E-03 0.5413976498 0.0091143972 1976.9179
112 -209.5395166842 0.137E-03 0.5414379752 0.0091151964 1987.4872
117 -209.5395477412 0.133E-03 0.5417322157 0.0091184300 1996.1619
119 -209.5395142937 0.131E-03 0.5413806695 0.0091152226 2004.2748
120 -209.5395004066 0.131E-03 0.5412584651 0.0091135603 2019.2073
124 -209.5395066448 0.128E-03 0.5413555091 0.0091138624 2059.3827
125 -209.5394979052 0.127E-03 0.5412742183 0.0091128505 2071.7459
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 17.436817 GB ] [ VIRT MEM : 39.829174 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6953.581525 s ] [ CPU TIME: 434693.952392 s ] <<<<< ..
* Number of generators 2620961
.. >>>>> [ RES MEM : 17.436817 GB ] [ VIRT MEM : 39.829174 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6953.587268 s ] [ CPU TIME: 434693.958066 s ] <<<<< ..
* Number of selectors 2620961
* 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 0.9034650413717111
Summary at N_det = 2621440
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -209.47030832
# PT2 -0.06918958 0.00012705
# rPT2 -0.06856476 0.00012590
#
# E+PT2 -209.53949791 0.00012705
# E+rPT2 -209.53887308 0.00012590
# ============ =============================
N_det = 2621440
N_states = 1
* State 1
< S^2 > = 2.738828019895883E-003
E = -209.470308320354
Variance = 0.541274218287240
PT norm = 9.546125139465009E-002
PT2 = -6.918958481554285E-002
rPT2 = -6.856476436707527E-002
E+PT2 = -209.539497905170 +/- 1.270497593318654E-004
E+rPT2 = -209.538873084722 +/- 1.259024293136977E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.275575854491
Ven = -810.217288870953
Vee = 230.214274563668
Vecp = 0.000000000000000E+000
T = 209.257130132441
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0696 -209.56440098
-0.0709 -209.59901419
-0.0739 -209.60248239
-0.0794 -209.59693696
-0.0885 -209.59185265
-0.1016 -209.58809691
-0.1205 -209.58416744
=========== ===================
* Number of unique beta determinants 658854
* Number of unique alpha determinants 647292
.. >>>>> [ RES MEM : 17.206314 GB ] [ VIRT MEM : 39.988567 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7244.982457 s ] [ CPU TIME: 453985.515992 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) 8.899606551975012
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -209.4703083211 0.002739 0.168E-03
2 -209.4717030222 0.003087 0.870E-05
3 -209.4717357365 0.003129 0.194E-05
4 -209.4717383655 0.003135 0.152E-06
5 -209.4717387904 0.003136 0.128E-07
6 -209.4717388721 0.003136 0.390E-08
7 -209.4717388942 0.003137 0.102E-08
8 -209.4717388995 0.003137 0.223E-09
9 -209.4717389007 0.003137 0.481E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 22.453259 GB ] [ VIRT MEM : 46.413689 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9763.070886 s ] [ CPU TIME: 622842.947462 s ] <<<<< ..
.. >>>>> [ RES MEM : 17.609600 GB ] [ VIRT MEM : 40.396095 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9763.615930 s ] [ CPU TIME: 622849.757507 s ] <<<<< ..
* Energy of state 1 -209.4717389006530
* S^2 of state 1 0.3136684199125539E-02
* Saved determinants 5242880
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 16.835339 GB ] [ VIRT MEM : 38.757290 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9839.441964 s ] [ CPU TIME: 623911.900237 s ] <<<<< ..
* Number of generators 5241255
.. >>>>> [ RES MEM : 16.835339 GB ] [ VIRT MEM : 38.757290 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9839.453686 s ] [ CPU TIME: 623912.742294 s ] <<<<< ..
* Number of selectors 5241255
* Number of comb teeth 100
* pt2_n_tasks_max 525
* PT2 Energy denominator -209.4717389006530
.. >>>>> [ RES MEM : 17.589008 GB ] [ VIRT MEM : 39.395302 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9845.219334 s ] [ CPU TIME: 624086.080593 s ] <<<<< ..
* Number of generators 5241255
.. >>>>> [ RES MEM : 17.589008 GB ] [ VIRT MEM : 39.395302 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9845.230487 s ] [ CPU TIME: 624086.091664 s ] <<<<< ..
* Number of selectors 5241255
* Number of comb teeth 100
* pt2_n_tasks_max 525
* Number of tasks 5621935
* Number of fragmented tasks 8882
* Number of threads for PT2 72
* Memory (Gb) 21.16677616480738
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -209.5398377117 0.106E-02 0.5327438757 0.0089700321 822.7685
4 -209.5402696902 0.834E-03 0.5348422861 0.0090554311 900.0051
5 -209.5397874686 0.821E-03 0.5315232688 0.0089820880 1047.1069
6 -209.5400570713 0.771E-03 0.5340530882 0.0090102824 1199.9964
7 -209.5400338194 0.658E-03 0.5327145093 0.0090274610 1249.8241
8 -209.5394109208 0.655E-03 0.5268138276 0.0089587772 1355.2958
9 -209.5392631639 0.644E-03 0.5250452403 0.0089444272 1495.6382
11 -209.5391957604 0.494E-03 0.5240631108 0.0089413352 1510.4309
12 -209.5393055291 0.463E-03 0.5247479668 0.0089611398 1565.2861
13 -209.5392347158 0.437E-03 0.5252233202 0.0089321562 1571.3522
14 -209.5395841869 0.539E-03 0.5292958834 0.0089592702 1668.0089
15 -209.5395905056 0.501E-03 0.5290864063 0.0089631104 1755.4221
17 -209.5398832289 0.454E-03 0.5323050026 0.0089877005 1826.1923
19 -209.5393960152 0.522E-03 0.5279256064 0.0089311730 1976.2148
20 -209.5394988634 0.505E-03 0.5291044824 0.0089376594 2009.4368
21 -209.5395597488 0.474E-03 0.5299507239 0.0089415191 2011.9088
22 -209.5395112258 0.454E-03 0.5294830398 0.0089366635 2033.4808
23 -209.5393681601 0.457E-03 0.5283274800 0.0089178895 2043.7578
24 -209.5394141530 0.444E-03 0.5285673484 0.0089266065 2080.7697
25 -209.5394642085 0.429E-03 0.5291881132 0.0089295757 2149.5627
27 -209.5393728040 0.390E-03 0.5284665475 0.0089168399 2277.5378
28 -209.5394418455 0.382E-03 0.5290770688 0.0089239111 2346.8393
29 -209.5393927083 0.372E-03 0.5285075989 0.0089205537 2367.3178
30 -209.5394521939 0.344E-03 0.5289021405 0.0089299021 2443.9381
31 -209.5394244438 0.330E-03 0.5287472136 0.0089251913 2449.9884
32 -209.5395789875 0.343E-03 0.5299116098 0.0089469900 2597.5651
34 -209.5396160037 0.330E-03 0.5302864496 0.0089500456 2641.2609
38 -209.5397283640 0.295E-03 0.5314426033 0.0089611984 2696.8008
39 -209.5397140173 0.287E-03 0.5312575004 0.0089614443 2772.2608
42 -209.5397447396 0.282E-03 0.5317256381 0.0089621001 2787.7409
43 -209.5397515423 0.275E-03 0.5317317438 0.0089631419 2935.8100
45 -209.5397595854 0.272E-03 0.5317819179 0.0089642438 2966.4982
47 -209.5397654994 0.248E-03 0.5321342304 0.0089593827 2976.3748
48 -209.5397557815 0.242E-03 0.5319904780 0.0089591704 3046.0542
50 -209.5397550745 0.232E-03 0.5319400207 0.0089601887 3120.9904
51 -209.5397472064 0.229E-03 0.5317213793 0.0089616061 3130.6959
58 -209.5397454733 0.208E-03 0.5317306842 0.0089606283 3138.5075
61 -209.5397531612 0.190E-03 0.5317986388 0.0089614450 3178.3674
62 -209.5397411754 0.185E-03 0.5317193939 0.0089596883 3222.2598
63 -209.5397488486 0.182E-03 0.5316925338 0.0089624857 3242.4933
65 -209.5398377959 0.187E-03 0.5326994306 0.0089700870 3266.0619
68 -209.5399241117 0.186E-03 0.5335176368 0.0089800086 3306.7631
72 -209.5399603768 0.178E-03 0.5338726002 0.0089834808 3310.2863
73 -209.5399402065 0.177E-03 0.5336406268 0.0089819699 3355.1903
74 -209.5399261659 0.175E-03 0.5334965067 0.0089805092 3374.0795
76 -209.5399586067 0.170E-03 0.5339475996 0.0089819041 3402.6588
77 -209.5399448734 0.169E-03 0.5338026336 0.0089806586 3405.9640
78 -209.5399069501 0.171E-03 0.5334244008 0.0089766693 3460.3517
80 -209.5399103704 0.172E-03 0.5334713212 0.0089765831 3473.0056
82 -209.5398876009 0.172E-03 0.5332347153 0.0089742690 3533.6909
83 -209.5398652420 0.168E-03 0.5330662437 0.0089710422 3535.5169
84 -209.5398587379 0.166E-03 0.5330249319 0.0089701586 3558.9834
85 -209.5398462148 0.165E-03 0.5328947645 0.0089690402 3583.9049
87 -209.5398866248 0.164E-03 0.5332688856 0.0089734215 3620.9083
89 -209.5399653842 0.170E-03 0.5340539988 0.0089811341 3670.4750
91 -209.5400005389 0.172E-03 0.5343995501 0.0089852887 3672.2000
92 -209.5399834933 0.171E-03 0.5342163734 0.0089836904 3726.2188
95 -209.5399834132 0.167E-03 0.5341744397 0.0089844699 3759.2082
100 -209.5399724954 0.162E-03 0.5340024918 0.0089844985 3790.3788
104 -209.5399577711 0.157E-03 0.5337718001 0.0089838992 3838.6060
105 -209.5399620242 0.156E-03 0.5338126872 0.0089842759 3844.9142
107 -209.5399826532 0.155E-03 0.5341011741 0.0089853084 3891.4767
109 -209.5399657119 0.153E-03 0.5339289762 0.0089838502 3901.5454
110 -209.5399482485 0.153E-03 0.5337877811 0.0089816736 3939.0838
113 -209.5399807229 0.152E-03 0.5341427568 0.0089845763 3943.0195
115 -209.5399905307 0.151E-03 0.5343288783 0.0089845884 4022.3508
121 -209.5400044113 0.149E-03 0.5346203580 0.0089843268 4044.3698
122 -209.5400103408 0.148E-03 0.5346856631 0.0089849064 4060.5374
123 -209.5400027857 0.147E-03 0.5345452669 0.0089850309 4084.1378
124 -209.5400007341 0.146E-03 0.5344742905 0.0089855257 4089.1108
125 -209.5399970234 0.145E-03 0.5344254646 0.0089852742 4165.0078
128 -209.5400053865 0.142E-03 0.5345455287 0.0089857361 4234.7272
131 -209.5399935069 0.138E-03 0.5344715372 0.0089837852 4251.2457
137 -209.5399702176 0.133E-03 0.5341197839 0.0089831582 4282.7764
138 -209.5399681911 0.132E-03 0.5340807209 0.0089832997 4326.0024
142 -209.5399918159 0.131E-03 0.5343248187 0.0089854410 4358.7033
146 -209.5400074308 0.130E-03 0.5345269972 0.0089862282 4381.3169
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 19.251160 GB ] [ VIRT MEM : 40.887466 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14256.815693 s ] [ CPU TIME: 930338.802114 s ] <<<<< ..
* Number of generators 5241255
.. >>>>> [ RES MEM : 19.251160 GB ] [ VIRT MEM : 40.887466 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14256.826833 s ] [ CPU TIME: 930338.813162 s ] <<<<< ..
* Number of selectors 5241255
* 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 0.9048087064709890
Summary at N_det = 5242880
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -209.47173890
# PT2 -0.06826853 0.00012984
# rPT2 -0.06766052 0.00012868
#
# E+PT2 -209.54000743 0.00012984
# E+rPT2 -209.53939942 0.00012868
# ============ =============================
N_det = 5242880
N_states = 1
* State 1
< S^2 > = 3.136684199125539E-003
E = -209.471738900653
Variance = 0.534526997185594
PT norm = 9.479571843410135E-002
PT2 = -6.826853014758823E-002
rPT2 = -6.766051729676703E-002
E+PT2 = -209.540007430801 +/- 1.298372946868399E-004
E+rPT2 = -209.539399417950 +/- 1.286809384050393E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.275575854491
Ven = -810.218027192466
Vee = 230.210700822203
Vecp = 0.000000000000000E+000
T = 209.260011615119
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0686 -209.57878244
-0.0696 -209.57083051
-0.0709 -209.59080398
-0.0739 -209.59832431
-0.0794 -209.59585977
-0.0885 -209.59175507
-0.1016 -209.58829967
=========== ===================
* Number of unique beta determinants 1150437
* Number of unique alpha determinants 1146783
.. >>>>> [ RES MEM : 20.389492 GB ] [ VIRT MEM : 42.988350 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15260.645602 s ] [ CPU TIME: 998365.103202 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) 17.30494403094053
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -209.4717389007 0.003137 0.183E-03
2 -209.4732796315 0.003584 0.978E-05
3 -209.4733142640 0.003634 0.230E-05
4 -209.4733170986 0.003642 0.115E-06
5 -209.4733174732 0.003642 0.802E-08
6 -209.4733175186 0.003642 0.170E-08
7 -209.4733175273 0.003642 0.374E-09
8 -209.4733175292 0.003642 0.708E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 29.606792 GB ] [ VIRT MEM : 55.021568 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23142.009341 s ] [ CPU TIME: 1535324.574224 s ] <<<<< ..
.. >>>>> [ RES MEM : 20.388157 GB ] [ VIRT MEM : 42.988350 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23142.878331 s ] [ CPU TIME: 1535331.509722 s ] <<<<< ..
* Energy of state 1 -209.4733175291706
* S^2 of state 1 0.3642447765568279E-02
* Saved determinants 10485760
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 18.936996 GB ] [ VIRT MEM : 39.733120 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23294.295566 s ] [ CPU TIME: 1537456.069962 s ] <<<<< ..
* Number of generators 10482045
.. >>>>> [ RES MEM : 18.936996 GB ] [ VIRT MEM : 39.733120 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23294.318559 s ] [ CPU TIME: 1537457.721587 s ] <<<<< ..
* Number of selectors 10482045
* Number of comb teeth 100
* pt2_n_tasks_max 638
* PT2 Energy denominator -209.4733175291706
.. >>>>> [ RES MEM : 20.504669 GB ] [ VIRT MEM : 41.064503 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23304.510637 s ] [ CPU TIME: 1537859.280710 s ] <<<<< ..
* Number of generators 10482045
.. >>>>> [ RES MEM : 20.504669 GB ] [ VIRT MEM : 41.064503 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23304.532532 s ] [ CPU TIME: 1537859.302494 s ] <<<<< ..
* Number of selectors 10482045
* Number of comb teeth 100
* pt2_n_tasks_max 638
* Number of tasks 10935337
* Number of fragmented tasks 8977
* Number of threads for PT2 72
* Memory (Gb) 21.70349244456738
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -209.5408637311 0.202E-02 0.5277598654 0.0089150686 1399.3745
4 -209.5405628844 0.144E-02 0.5239263062 0.0088945278 1637.9060
5 -209.5409030795 0.114E-02 0.5287431461 0.0089136462 1855.3450
6 -209.5404414332 0.102E-02 0.5240648120 0.0088677012 2178.0132
7 -209.5409179500 0.973E-03 0.5275467521 0.0089365212 2292.7918
8 -209.5406631131 0.916E-03 0.5261890594 0.0088926416 2418.1770
9 -209.5410598928 0.917E-03 0.5307696682 0.0089237780 2569.4981
11 -209.5414971578 0.789E-03 0.5341536804 0.0089815704 2782.7139
12 -209.5413826037 0.728E-03 0.5326836582 0.0089748591 2837.5270
14 -209.5411162849 0.664E-03 0.5313325554 0.0089264622 2998.1910
15 -209.5414409092 0.677E-03 0.5338258062 0.0089702463 3073.8121
17 -209.5415027954 0.626E-03 0.5346855079 0.0089748382 3240.0210
18 -209.5413032157 0.604E-03 0.5328940939 0.0089507826 3334.8898
19 -209.5410920674 0.610E-03 0.5309101195 0.0089263539 3385.4745
20 -209.5410297483 0.582E-03 0.5303338060 0.0089188007 3657.9031
24 -209.5408355677 0.528E-03 0.5285227563 0.0088941838 3754.6790
25 -209.5406809486 0.530E-03 0.5269984832 0.0088775563 3902.8147
26 -209.5407659851 0.516E-03 0.5278948325 0.0088859088 3929.0910
27 -209.5407163136 0.502E-03 0.5276673174 0.0088757005 3940.5449
28 -209.5407418030 0.484E-03 0.5277666899 0.0088798525 4111.7410
29 -209.5408601261 0.482E-03 0.5291533727 0.0088903187 4202.6660
30 -209.5408866175 0.483E-03 0.5293053568 0.0088942538 4372.2660
32 -209.5409560122 0.440E-03 0.5300419100 0.0089000965 4498.5210
33 -209.5410054301 0.429E-03 0.5304618415 0.0089056981 4515.0049
34 -209.5409707878 0.415E-03 0.5302940187 0.0089003131 4595.5699
35 -209.5410090756 0.405E-03 0.5305520280 0.0089053314 4620.2840
36 -209.5409689864 0.393E-03 0.5300326979 0.0089023352 4703.1571
37 -209.5409795786 0.382E-03 0.5299366046 0.0089060187 4750.7438
38 -209.5409386138 0.368E-03 0.5294021424 0.0089048372 4823.6890
41 -209.5408577064 0.361E-03 0.5285876186 0.0088969114 4918.3219
42 -209.5409238159 0.359E-03 0.5294510271 0.0089007538 4987.8250
43 -209.5409778557 0.354E-03 0.5299968699 0.0089057257 5088.3485
44 -209.5410249981 0.347E-03 0.5303889343 0.0089108982 5126.3494
47 -209.5409536713 0.322E-03 0.5298811453 0.0089011391 5305.6160
48 -209.5410087502 0.320E-03 0.5304276335 0.0089071190 5330.2960
49 -209.5409849144 0.304E-03 0.5301898967 0.0089045462 5406.2421
54 -209.5408343501 0.270E-03 0.5287054474 0.0088878129 5486.0150
56 -209.5407687998 0.264E-03 0.5280603823 0.0088809051 5490.3696
58 -209.5407958767 0.256E-03 0.5282339757 0.0088850933 5529.1078
60 -209.5406572757 0.243E-03 0.5268720820 0.0088706795 5557.2932
61 -209.5407141163 0.245E-03 0.5275571588 0.0088748624 5567.9180
62 -209.5406750509 0.242E-03 0.5271591233 0.0088706343 5614.9921
63 -209.5406528918 0.239E-03 0.5269312780 0.0088686141 5652.2840
65 -209.5406808688 0.233E-03 0.5272834234 0.0088706378 5679.6220
67 -209.5407383937 0.229E-03 0.5278469991 0.0088764968 5730.7161
68 -209.5406830059 0.226E-03 0.5273913591 0.0088690860 5759.5550
70 -209.5407265459 0.226E-03 0.5277981010 0.0088736985 5787.3521
71 -209.5407067972 0.224E-03 0.5275973241 0.0088718049 5877.2448
73 -209.5407536307 0.221E-03 0.5280334678 0.0088768074 5920.4090
75 -209.5407758694 0.213E-03 0.5282997180 0.0088772481 5950.7609
76 -209.5407641486 0.211E-03 0.5282485235 0.0088752826 6016.7569
78 -209.5408189148 0.209E-03 0.5287313917 0.0088818340 6072.1660
81 -209.5407904521 0.206E-03 0.5284317080 0.0088797260 6106.7780
82 -209.5407921643 0.204E-03 0.5284054832 0.0088803620 6129.3850
83 -209.5407963009 0.201E-03 0.5284226458 0.0088810648 6144.8300
84 -209.5408137361 0.200E-03 0.5285800818 0.0088830647 6211.7949
86 -209.5407474259 0.197E-03 0.5279121523 0.0088764353 6269.6590
87 -209.5407418636 0.195E-03 0.5278673236 0.0088756949 6292.5590
89 -209.5407773154 0.192E-03 0.5282800654 0.0088787345 6411.1869
92 -209.5407311102 0.188E-03 0.5277998829 0.0088741162 6445.4780
94 -209.5406944572 0.186E-03 0.5273548491 0.0088717424 6448.1720
96 -209.5407051229 0.182E-03 0.5274780637 0.0088727899 6461.9169
97 -209.5406832599 0.182E-03 0.5272627148 0.0088704434 6547.2000
98 -209.5406672399 0.181E-03 0.5270893558 0.0088689650 6552.2873
100 -209.5406483522 0.178E-03 0.5268552913 0.0088676678 6555.0490
101 -209.5406204219 0.182E-03 0.5266863085 0.0088634459 6581.5869
103 -209.5405833526 0.180E-03 0.5262976415 0.0088600051 6642.6483
105 -209.5405879785 0.178E-03 0.5262868048 0.0088612434 6704.7746
109 -209.5406112750 0.173E-03 0.5265454464 0.0088632496 6754.5739
110 -209.5406091396 0.171E-03 0.5265232143 0.0088630808 6777.7802
111 -209.5406230925 0.171E-03 0.5267080674 0.0088636460 6806.8840
112 -209.5406436018 0.171E-03 0.5269302668 0.0088656159 6824.1640
114 -209.5406864402 0.171E-03 0.5273962125 0.0088695717 6876.0565
115 -209.5406979344 0.170E-03 0.5275792614 0.0088698463 6917.9340
118 -209.5407107088 0.168E-03 0.5276417092 0.0088716802 6934.9730
119 -209.5407079873 0.167E-03 0.5276006279 0.0088716244 6936.0160
120 -209.5407076600 0.166E-03 0.5276388027 0.0088710982 6956.9700
121 -209.5407003471 0.164E-03 0.5275850136 0.0088700324 6985.4953
122 -209.5406833441 0.164E-03 0.5275288516 0.0088665321 7035.1539
123 -209.5406767048 0.163E-03 0.5274460418 0.0088660525 7084.3846
125 -209.5406634418 0.161E-03 0.5273239432 0.0088645881 7141.1920
126 -209.5406647419 0.159E-03 0.5272987457 0.0088651854 7201.8396
128 -209.5407101265 0.160E-03 0.5278106528 0.0088689245 7219.6999
131 -209.5407414046 0.154E-03 0.5281072609 0.0088721183 7252.4842
132 -209.5407505279 0.153E-03 0.5281870104 0.0088731860 7262.4579
134 -209.5407425588 0.151E-03 0.5281098847 0.0088723546 7286.4770
135 -209.5407452555 0.150E-03 0.5281526986 0.0088723579 7301.9780
136 -209.5407476998 0.149E-03 0.5281480275 0.0088731161 7355.0477
137 -209.5407359290 0.146E-03 0.5280095593 0.0088721556 7384.5680
138 -209.5407196003 0.146E-03 0.5278270860 0.0088707430 7416.6529
141 -209.5407348618 0.144E-03 0.5279362321 0.0088729253 7439.2033
142 -209.5407535435 0.144E-03 0.5280920482 0.0088751036 7496.6581
143 -209.5407427888 0.141E-03 0.5280139593 0.0088738517 7522.1891
145 -209.5407431626 0.139E-03 0.5280052227 0.0088740192 7546.4620
146 -209.5407391472 0.138E-03 0.5279737180 0.0088734564 7561.9490
147 -209.5407571304 0.139E-03 0.5281529900 0.0088752682 7598.4610
148 -209.5407517354 0.138E-03 0.5281035334 0.0088746423 7678.0872
153 -209.5407430816 0.134E-03 0.5279955051 0.0088740016 7781.2226
154 -209.5407421126 0.133E-03 0.5279777856 0.0088739956 7812.6978
157 -209.5407302125 0.131E-03 0.5278468649 0.0088730136 7839.3691
158 -209.5407306672 0.130E-03 0.5278408871 0.0088731130 7844.2478
159 -209.5407220987 0.130E-03 0.5277538092 0.0088723578 7868.0106
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 22.468369 GB ] [ VIRT MEM : 42.797100 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31217.058449 s ] [ CPU TIME: 2101274.841874 s ] <<<<< ..
* Number of generators 10482045
.. >>>>> [ RES MEM : 22.468369 GB ] [ VIRT MEM : 42.797100 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31217.082002 s ] [ CPU TIME: 2101274.865317 s ] <<<<< ..
* Number of selectors 10482045
* Number of comb teeth 100
* pt2_n_tasks_max 638
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.9060992017514855
Summary at N_det = 10485760
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -209.47331753
# PT2 -0.06740457 0.00013041
# rPT2 -0.06681179 0.00012926
#
# E+PT2 -209.54072210 0.00013041
# E+rPT2 -209.54012932 0.00012926
# ============ =============================
N_det = 10485760
N_states = 1
* State 1
< S^2 > = 3.642447765568279E-003
E = -209.473317529171
Variance = 0.527753809240515
PT norm = 9.419319413467320E-002
PT2 = -6.740456952417205E-002
rPT2 = -6.681179140415287E-002
E+PT2 = -209.540722098695 +/- 1.304110001450053E-004
E+rPT2 = -209.540129320575 +/- 1.292641225958793E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.275575854491
Ven = -810.217831160070
Vee = 230.206211142223
Vecp = 0.000000000000000E+000
T = 209.262726634186
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0677 -209.59758733
-0.0686 -209.58786904
-0.0696 -209.57871554
-0.0709 -209.58986807
-0.0739 -209.59650323
-0.0794 -209.59531959
-0.0885 -209.59179210
=========== ===================
* Number of unique beta determinants 1902830
* Number of unique alpha determinants 1920100
.. >>>>> [ RES MEM : 23.811584 GB ] [ VIRT MEM : 45.754650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35172.997194 s ] [ CPU TIME: 2369848.868116 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 20971520
* Number of threads for diagonalization 72
* Memory(Gb) 33.48489798977971
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -209.4733175292 0.003642 0.272E-03
2 -209.4756178249 0.004283 0.188E-04
3 -209.4756742088 0.004361 0.427E-05
4 -209.4756796612 0.004378 0.197E-06
5 -209.4756803753 0.004380 0.188E-07
6 -209.4756804808 0.004380 0.459E-08
7 -209.4756805051 0.004381 0.112E-08
8 -209.4756805111 0.004381 0.247E-09
9 -209.4756805123 0.004381 0.535E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 43.192375 GB ] [ VIRT MEM : 69.819118 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 70425.624475 s ] [ CPU TIME: 4765995.596116 s ] <<<<< ..
.. >>>>> [ RES MEM : 23.661263 GB ] [ VIRT MEM : 45.597908 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 70427.547844 s ] [ CPU TIME: 4766001.894354 s ] <<<<< ..
* Energy of state 1 -209.4756805123341
* S^2 of state 1 0.4380591108312682E-02
* Saved determinants 20971520
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 22.689926 GB ] [ VIRT MEM : 41.693985 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 70725.971455 s ] [ CPU TIME: 4770040.642005 s ] <<<<< ..
* Number of generators 20963918
.. >>>>> [ RES MEM : 22.689926 GB ] [ VIRT MEM : 41.693985 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 70726.016920 s ] [ CPU TIME: 4770043.907658 s ] <<<<< ..
* Number of selectors 20963918
* Number of comb teeth 100
* pt2_n_tasks_max 638
* PT2 Energy denominator -209.4756805123341
.. >>>>> [ RES MEM : 25.701946 GB ] [ VIRT MEM : 44.236782 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 70745.658650 s ] [ CPU TIME: 4770904.665900 s ] <<<<< ..
* Number of generators 20963918
.. >>>>> [ RES MEM : 25.701946 GB ] [ VIRT MEM : 44.236782 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 70745.702102 s ] [ CPU TIME: 4770904.709189 s ] <<<<< ..
* Number of selectors 20963918
* Number of comb teeth 100
* pt2_n_tasks_max 638
* Number of tasks 21419850
* Number of fragmented tasks 9087
* Number of threads for PT2 72
* Memory (Gb) 22.76862154848873
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -209.5423646176 0.157E-02 0.5286699591 0.0086713300 2183.4631
4 -209.5419361166 0.115E-02 0.5232961316 0.0086470386 2526.9379
5 -209.5415299189 0.961E-03 0.5180007228 0.0086314747 2988.2779
6 -209.5415889603 0.694E-03 0.5179248740 0.0086482097 3356.6056
7 -209.5425675156 0.104E-02 0.5259723839 0.0087757465 3515.5954
8 -209.5424097966 0.979E-03 0.5249526253 0.0087554799 4005.8620
9 -209.5420654544 0.929E-03 0.5219747726 0.0087133138 4305.8245
10 -209.5420342195 0.828E-03 0.5225459428 0.0086955045 4505.2251
12 -209.5422589374 0.698E-03 0.5243829411 0.0087252298 4649.8051
13 -209.5421209205 0.642E-03 0.5246118180 0.0086849909 4695.6698
14 -209.5423143297 0.625E-03 0.5264185393 0.0087047896 5039.8336
15 -209.5422119737 0.591E-03 0.5249272232 0.0087003155 5262.4061
18 -209.5419474636 0.490E-03 0.5222209209 0.0086727575 5395.3182
19 -209.5419480115 0.463E-03 0.5219889954 0.0086763306 5666.3392
20 -209.5421267673 0.434E-03 0.5233527031 0.0087002626 5881.3466
21 -209.5420299523 0.424E-03 0.5222116518 0.0086935935 5974.5421
22 -209.5420383052 0.404E-03 0.5224563995 0.0086934555 6087.9104
23 -209.5418979662 0.419E-03 0.5210761957 0.0086798670 6106.1283
24 -209.5420021063 0.414E-03 0.5220218969 0.0086902871 6447.4912
26 -209.5420479537 0.392E-03 0.5227997514 0.0086895964 6496.1556
27 -209.5421800445 0.400E-03 0.5239041982 0.0087056037 6799.9462
28 -209.5421191285 0.390E-03 0.5232076570 0.0087005562 6938.1992
29 -209.5419762584 0.385E-03 0.5213872654 0.0086925968 7158.6217
30 -209.5419258460 0.375E-03 0.5210552652 0.0086853542 7260.5733
32 -209.5419201321 0.351E-03 0.5208689876 0.0086854894 7411.2364
33 -209.5419583116 0.342E-03 0.5211070325 0.0086921629 7468.4672
34 -209.5418047863 0.366E-03 0.5197313002 0.0086743762 7723.5316
36 -209.5419875750 0.370E-03 0.5209501478 0.0087009002 7948.9400
37 -209.5420833570 0.366E-03 0.5219219086 0.0087111741 7951.1680
38 -209.5420869391 0.356E-03 0.5218919619 0.0087124878 7985.2192
39 -209.5420907994 0.340E-03 0.5220263920 0.0087113496 7992.1602
40 -209.5420339671 0.336E-03 0.5213192340 0.0087080421 8040.7700
41 -209.5420702965 0.330E-03 0.5215652416 0.0087135899 8428.0803
43 -209.5419779568 0.313E-03 0.5204635396 0.0087073486 8674.7022
46 -209.5419101382 0.302E-03 0.5196348683 0.0087030021 8699.5150
47 -209.5418850965 0.285E-03 0.5196184287 0.0086969104 8757.9141
48 -209.5418190787 0.287E-03 0.5190252926 0.0086892105 8984.4211
51 -209.5418516003 0.281E-03 0.5193778155 0.0086929635 9323.4226
56 -209.5416997440 0.253E-03 0.5181002271 0.0086735605 9332.3001
58 -209.5417449270 0.246E-03 0.5184387651 0.0086789960 9372.9805
59 -209.5417863077 0.246E-03 0.5187870730 0.0086841493 9381.9422
60 -209.5417908163 0.242E-03 0.5187749486 0.0086859485 9424.6181
61 -209.5417591529 0.235E-03 0.5184416689 0.0086831788 9478.2061
62 -209.5417520494 0.231E-03 0.5184147607 0.0086820230 9496.9822
63 -209.5417543195 0.227E-03 0.5184309437 0.0086821044 9620.0981
65 -209.5418170815 0.224E-03 0.5190375079 0.0086886288 9639.9802
67 -209.5417559480 0.220E-03 0.5183993012 0.0086825283 9679.3822
68 -209.5417315691 0.218E-03 0.5181774308 0.0086798035 9753.4432
69 -209.5417729121 0.219E-03 0.5186450022 0.0086834090 9800.4042
70 -209.5417452272 0.217E-03 0.5182939979 0.0086818177 9818.0052
71 -209.5418150085 0.216E-03 0.5191172545 0.0086875876 9872.3632
73 -209.5418504787 0.212E-03 0.5194111350 0.0086916319 9975.2263
74 -209.5418637173 0.209E-03 0.5195865332 0.0086925765 9993.4542
75 -209.5418948964 0.209E-03 0.5198210235 0.0086972853 10055.5132
76 -209.5418478925 0.211E-03 0.5193648645 0.0086923170 10070.6369
77 -209.5418942472 0.203E-03 0.5198028511 0.0086973652 10154.3802
78 -209.5419017896 0.201E-03 0.5197935079 0.0086991228 10221.9360
80 -209.5419275860 0.197E-03 0.5201346479 0.0087007683 10286.5541
81 -209.5419467394 0.196E-03 0.5204148081 0.0087014443 10313.4122
82 -209.5419468925 0.193E-03 0.5203926830 0.0087016385 10383.0002
83 -209.5419191604 0.189E-03 0.5200936338 0.0086990659 10396.1992
84 -209.5419056002 0.187E-03 0.5198828915 0.0086988453 10455.3802
85 -209.5418881165 0.186E-03 0.5197070019 0.0086971047 10488.8722
86 -209.5418686029 0.184E-03 0.5195132205 0.0086951121 10603.6162
87 -209.5418969006 0.184E-03 0.5197939077 0.0086979803 10616.2660
88 -209.5418737361 0.184E-03 0.5196012079 0.0086948081 10644.7574
89 -209.5418627253 0.182E-03 0.5195004878 0.0086934679 10694.1042
90 -209.5418581811 0.177E-03 0.5194445174 0.0086930640 10695.6892
91 -209.5418539252 0.176E-03 0.5193712542 0.0086930805 10788.5710
92 -209.5419219351 0.187E-03 0.5200370204 0.0087001680 10830.8628
93 -209.5419214666 0.185E-03 0.5199906734 0.0087006495 10888.9351
94 -209.5419191491 0.183E-03 0.5199426642 0.0087006687 10928.5952
96 -209.5419514503 0.180E-03 0.5203446702 0.0087027817 10994.4532
97 -209.5419351038 0.179E-03 0.5202175845 0.0087007752 11024.3991
98 -209.5419890025 0.185E-03 0.5207506928 0.0087063232 11027.3002
100 -209.5420640049 0.180E-03 0.5214239127 0.0087148835 11095.4025
101 -209.5420625303 0.178E-03 0.5214265496 0.0087143680 11120.8142
103 -209.5420887444 0.182E-03 0.5217122893 0.0087167213 11186.2274
104 -209.5421006029 0.180E-03 0.5218371062 0.0087176922 11374.0181
109 -209.5420593472 0.173E-03 0.5215117564 0.0087127380 11427.0114
110 -209.5420569215 0.172E-03 0.5214867719 0.0087126296 11436.8104
111 -209.5420463367 0.170E-03 0.5213882604 0.0087113780 11519.9719
112 -209.5420245526 0.170E-03 0.5211721757 0.0087091082 11525.2792
113 -209.5420061881 0.170E-03 0.5209877527 0.0087071877 11588.2364
114 -209.5420052781 0.168E-03 0.5210002676 0.0087069340 11624.6823
115 -209.5419702206 0.166E-03 0.5207035155 0.0087026582 11644.5504
116 -209.5419577851 0.165E-03 0.5205905472 0.0087011241 11649.0465
117 -209.5419745821 0.165E-03 0.5207583117 0.0087029417 11655.7802
118 -209.5419834950 0.163E-03 0.5208494470 0.0087039079 11721.9152
119 -209.5420111842 0.164E-03 0.5211151452 0.0087068561 11744.6416
120 -209.5420118760 0.163E-03 0.5211314712 0.0087069284 11833.0291
122 -209.5420002527 0.161E-03 0.5210320516 0.0087055593 11900.0560
123 -209.5420224428 0.161E-03 0.5212100495 0.0087082863 11943.7814
124 -209.5420091676 0.160E-03 0.5210648495 0.0087070756 12026.1939
125 -209.5419990044 0.159E-03 0.5208789822 0.0087076786 12067.5142
126 -209.5420081163 0.158E-03 0.5209599691 0.0087087141 12148.5122
127 -209.5420019944 0.157E-03 0.5208833974 0.0087083236 12150.6282
128 -209.5420258077 0.158E-03 0.5211513736 0.0087102240 12211.7963
129 -209.5420319512 0.157E-03 0.5212310862 0.0087107063 12224.5382
131 -209.5420136494 0.155E-03 0.5210158980 0.0087092068 12334.0252
134 -209.5419721840 0.153E-03 0.5206533417 0.0087045691 12335.8201
135 -209.5419608551 0.153E-03 0.5205272802 0.0087035717 12363.0762
136 -209.5420087344 0.159E-03 0.5210162492 0.0087083042 12421.0052
137 -209.5420148046 0.158E-03 0.5210808730 0.0087089130 12490.3197
138 -209.5419986288 0.158E-03 0.5208997509 0.0087076295 12568.4134
139 -209.5419921890 0.156E-03 0.5208200510 0.0087072354 12578.7372
140 -209.5419843171 0.155E-03 0.5207241484 0.0087066371 12589.6742
141 -209.5419786315 0.154E-03 0.5206457036 0.0087064280 12619.4974
142 -209.5419610062 0.154E-03 0.5204641305 0.0087046753 12645.2282
143 -209.5419555760 0.153E-03 0.5204111915 0.0087040765 12748.6552
145 -209.5419252473 0.149E-03 0.5201672779 0.0087000520 12805.3405
146 -209.5419101780 0.149E-03 0.5200113995 0.0086985572 12819.4453
147 -209.5419005807 0.148E-03 0.5199362205 0.0086973601 12907.6682
149 -209.5418826727 0.147E-03 0.5197821483 0.0086951838 12948.0962
150 -209.5418671875 0.147E-03 0.5196230721 0.0086936806 12953.3925
151 -209.5418392829 0.142E-03 0.5193485478 0.0086908820 13010.6362
152 -209.5418486477 0.141E-03 0.5194575745 0.0086917190 13058.8803
153 -209.5418535556 0.140E-03 0.5195208107 0.0086920603 13127.8412
154 -209.5418618268 0.140E-03 0.5196010914 0.0086929807 13179.7511
155 -209.5418577034 0.139E-03 0.5195428811 0.0086927435 13218.1871
156 -209.5418530163 0.138E-03 0.5194823538 0.0086924957 13251.8101
157 -209.5418465029 0.137E-03 0.5194222114 0.0086916823 13304.0912
158 -209.5418369961 0.137E-03 0.5192954732 0.0086910988 13321.8662
159 -209.5418417908 0.136E-03 0.5193818666 0.0086912160 13349.0642
160 -209.5418481718 0.134E-03 0.5194458447 0.0086918714 13436.0214
161 -209.5418574121 0.133E-03 0.5195378374 0.0086926842 13452.6210
163 -209.5418639294 0.134E-03 0.5196034917 0.0086934925 13555.5687
165 -209.5418535606 0.133E-03 0.5194761680 0.0086927031 13562.2653
167 -209.5418930349 0.134E-03 0.5198972783 0.0086963840 13666.6932
169 -209.5419156643 0.133E-03 0.5201405563 0.0086986702 13719.2692
170 -209.5419009554 0.133E-03 0.5199789836 0.0086973017 13760.4217
171 -209.5418909095 0.133E-03 0.5198643300 0.0086964502 13792.2439
172 -209.5418933600 0.132E-03 0.5198646768 0.0086969629 13879.4636
173 -209.5418813913 0.132E-03 0.5197325027 0.0086958909 13937.2622
174 -209.5418926565 0.132E-03 0.5198805994 0.0086966568 13940.2308
175 -209.5418981598 0.131E-03 0.5199285065 0.0086973555 13941.3997
176 -209.5418953587 0.130E-03 0.5199002109 0.0086970297 14008.2400
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 27.360195 GB ] [ VIRT MEM : 45.684628 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 84835.492549 s ] [ CPU TIME: 5772707.523683 s ] <<<<< ..
* Number of generators 20963918
.. >>>>> [ RES MEM : 27.360195 GB ] [ VIRT MEM : 45.684628 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 84835.539004 s ] [ CPU TIME: 5772707.569228 s ] <<<<< ..
* Number of selectors 20963918
* Number of comb teeth 100
* pt2_n_tasks_max 638
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.9078952709965057
Summary at N_det = 20971520
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -209.47568051
# PT2 -0.06621485 0.00013046
# rPT2 -0.06564394 0.00012934
#
# E+PT2 -209.54189536 0.00013046
# E+rPT2 -209.54132445 0.00012934
# ============ =============================
N_det = 20971520
N_states = 1
* State 1
< S^2 > = 4.380591108312682E-003
E = -209.475680512334
Variance = 0.519900210888014
PT norm = 9.325786691638514E-002
PT2 = -6.621484635721284E-002
rPT2 = -6.564393906678052E-002
E+PT2 = -209.541895358691 +/- 1.304598940764395E-004
E+rPT2 = -209.541324451401 +/- 1.293350631852605E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.275575854491
Ven = -810.218859229140
Vee = 230.200446406330
Vecp = 0.000000000000000E+000
T = 209.267156455985
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0668 -209.60850169
-0.0677 -209.60423954
-0.0686 -209.59684036
-0.0696 -209.58806619
-0.0709 -209.59269041
-0.0739 -209.59667747
-0.0794 -209.59554436
=========== ===================
* Number of unique beta determinants 3017310
* Number of unique alpha determinants 3003410
.. >>>>> [ RES MEM : 32.363667 GB ] [ VIRT MEM : 52.354797 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 101078.732320 s ] [ CPU TIME: 6870338.401686 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 41942656
* Number of threads for diagonalization 72
* Memory(Gb) 64.53821736201644
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -209.4756803468 0.004381 0.477E-03
2 -209.4797165368 0.005399 0.494E-04
3 -209.4798316977 0.005543 0.984E-05
4 -209.4798457295 0.005586 0.432E-06
5 -209.4798475195 0.005592 0.486E-07
6 -209.4798477909 0.005592 0.108E-07
7 -209.4798478476 0.005592 0.242E-08
8 -209.4798478604 0.005592 0.559E-09
9 -209.4798478632 0.005592 0.133E-09
10 -209.4798478639 0.005592 0.321E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 72.866608 GB ] [ VIRT MEM : 100.324738 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 263564.056276 s ] [ CPU TIME: ************** s ] <<<<< ..
.. >>>>> [ RES MEM : 31.929729 GB ] [ VIRT MEM : 51.887218 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 263568.023447 s ] [ CPU TIME: ************** s ] <<<<< ..
* Energy of state 1 -209.4798478638920
* S^2 of state 1 0.5592114275453818E-02
* Saved determinants 41942656
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 29.794083 GB ] [ VIRT MEM : 45.511227 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 264152.906145 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41928228
.. >>>>> [ RES MEM : 29.794083 GB ] [ VIRT MEM : 45.511227 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 264153.000357 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41928228
* Number of comb teeth 100
* pt2_n_tasks_max 638
* PT2 Energy denominator -209.4798478638920
.. >>>>> [ RES MEM : 36.358925 GB ] [ VIRT MEM : 51.139492 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 264189.420417 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41928228
.. >>>>> [ RES MEM : 36.358925 GB ] [ VIRT MEM : 51.139492 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 264189.512694 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41928228
* Number of comb teeth 100
* pt2_n_tasks_max 638
* Number of tasks 42390810
* Number of fragmented tasks 9313
* Number of threads for PT2 72
* Memory (Gb) 24.89886642083525
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -209.5425508494 0.197E-02 0.4918487648 0.0082319121 3667.3510
4 -209.5435129465 0.163E-02 0.5031618443 0.0082984607 4471.3321
5 -209.5430482195 0.131E-02 0.4986412602 0.0082515058 5145.9722
6 -209.5431160090 0.117E-02 0.4994004241 0.0082526944 5785.5707
7 -209.5431251829 0.981E-03 0.4997717497 0.0082469303 6309.7906
8 -209.5430459327 0.848E-03 0.4983072771 0.0082512470 6929.9492
9 -209.5428484693 0.817E-03 0.4954979464 0.0082488175 7584.5995
10 -209.5426978228 0.733E-03 0.4935267765 0.0082459385 7867.3230
12 -209.5429615455 0.642E-03 0.4961552781 0.0082733374 8288.8363
13 -209.5430972368 0.641E-03 0.4981759390 0.0082783324 8482.8029
14 -209.5432397812 0.610E-03 0.4984448145 0.0083111458 8956.4647
15 -209.5437031039 0.642E-03 0.5028843535 0.0083611570 9293.8994
16 -209.5435856022 0.611E-03 0.5016987147 0.0083511939 9436.5271
17 -209.5438910864 0.612E-03 0.5040209563 0.0083932283 9758.5753
19 -209.5437909242 0.553E-03 0.5032524811 0.0083800463 10102.5502
20 -209.5439048708 0.514E-03 0.5048689912 0.0083864723 10548.0661
21 -209.5438850847 0.489E-03 0.5049426492 0.0083811616 10812.3742
22 -209.5437554549 0.484E-03 0.5034670452 0.0083710531 10860.2302
23 -209.5435973630 0.485E-03 0.5020339777 0.0083518711 11289.8560
24 -209.5435740313 0.465E-03 0.5016165646 0.0083525326 11305.0704
25 -209.5434144296 0.465E-03 0.5002792799 0.0083332879 11307.6295
26 -209.5435179980 0.459E-03 0.5013554121 0.0083429502 11409.5155
27 -209.5435512021 0.443E-03 0.5018387575 0.0083436423 11835.0550
28 -209.5434658716 0.435E-03 0.5007456098 0.0083384811 12235.9303
29 -209.5436703511 0.433E-03 0.5024779821 0.0083631206 12564.2139
30 -209.5436712902 0.418E-03 0.5024623149 0.0083629568 12891.4436
31 -209.5437823975 0.411E-03 0.5037049225 0.0083725591 13010.1307
32 -209.5437925842 0.398E-03 0.5037322681 0.0083748786 13304.1464
33 -209.5438364994 0.388E-03 0.5041613772 0.0083796741 13781.4245
35 -209.5437841961 0.368E-03 0.5036214591 0.0083748730 13935.7979
36 -209.5437987971 0.358E-03 0.5037368526 0.0083765854 14142.1380
37 -209.5438248152 0.348E-03 0.5038260932 0.0083819841 14235.8090
38 -209.5438191183 0.338E-03 0.5036553453 0.0083825843 14511.9875
39 -209.5438613537 0.334E-03 0.5039577361 0.0083874341 14559.9951
40 -209.5439242546 0.332E-03 0.5043670494 0.0083971132 14574.2742
41 -209.5439445732 0.320E-03 0.5046637551 0.0083983076 14842.6329
42 -209.5439107670 0.314E-03 0.5043351650 0.0083943022 15131.9909
43 -209.5438928515 0.308E-03 0.5042664001 0.0083906603 15342.5346
44 -209.5439143085 0.306E-03 0.5044192505 0.0083947187 15726.2596
46 -209.5439110843 0.302E-03 0.5044595416 0.0083940131 15819.4819
47 -209.5438359012 0.305E-03 0.5037590159 0.0083859799 15914.5840
48 -209.5438337017 0.295E-03 0.5038592936 0.0083831813 16182.6746
50 -209.5438691262 0.288E-03 0.5042838622 0.0083859473 16282.3239
51 -209.5438202687 0.281E-03 0.5038742630 0.0083797144 16772.6770
53 -209.5437467732 0.275E-03 0.5031894329 0.0083717799 16794.6491
55 -209.5436597137 0.255E-03 0.5023502461 0.0083625018 16856.6658
56 -209.5436428273 0.251E-03 0.5021280058 0.0083615999 16881.4946
58 -209.5436766387 0.242E-03 0.5024221563 0.0083666228 17094.2898
60 -209.5436707706 0.234E-03 0.5023028435 0.0083668985 17157.9074
61 -209.5436875714 0.231E-03 0.5026093040 0.0083664429 17217.0337
62 -209.5437021007 0.225E-03 0.5026105014 0.0083696434 17343.8215
63 -209.5437014488 0.221E-03 0.5026308207 0.0083690139 17484.8564
65 -209.5437247471 0.215E-03 0.5029057956 0.0083705031 17534.9351
67 -209.5437302636 0.212E-03 0.5030318753 0.0083697738 17637.8911
68 -209.5437308847 0.209E-03 0.5030897154 0.0083689755 17696.8471
69 -209.5437729057 0.211E-03 0.5034426403 0.0083742499 17838.7493
70 -209.5437921633 0.208E-03 0.5035709990 0.0083769413 17846.4086
71 -209.5437770147 0.206E-03 0.5033550365 0.0083766650 18005.6573
72 -209.5437522307 0.205E-03 0.5030652954 0.0083748669 18072.3041
73 -209.5437885889 0.205E-03 0.5034082563 0.0083785681 18074.4175
74 -209.5438408834 0.202E-03 0.5039041942 0.0083839730 18238.2641
75 -209.5438675708 0.201E-03 0.5041924431 0.0083869791 18402.0641
77 -209.5438290617 0.198E-03 0.5037829004 0.0083836895 18518.7770
78 -209.5438356596 0.195E-03 0.5038472259 0.0083843818 18625.1781
80 -209.5437446861 0.194E-03 0.5029145077 0.0083763308 18800.3027
82 -209.5437648198 0.192E-03 0.5032005551 0.0083773825 18926.0232
83 -209.5437661730 0.189E-03 0.5032230385 0.0083773794 18984.9141
84 -209.5437698413 0.187E-03 0.5032372441 0.0083779931 19089.7998
85 -209.5437575614 0.185E-03 0.5031238324 0.0083765266 19135.6986
86 -209.5438196013 0.188E-03 0.5038390521 0.0083821340 19236.8472
87 -209.5437959090 0.187E-03 0.5035752754 0.0083799530 19404.5520
89 -209.5438069856 0.190E-03 0.5037660828 0.0083802511 19499.3732
90 -209.5437963752 0.188E-03 0.5036437236 0.0083792440 19512.5743
91 -209.5437769469 0.187E-03 0.5034237663 0.0083777524 19641.8546
92 -209.5437888093 0.185E-03 0.5035588101 0.0083788598 19743.6170
93 -209.5438097112 0.185E-03 0.5037711725 0.0083806874 19923.6145
96 -209.5438226007 0.181E-03 0.5038975237 0.0083818459 19956.0378
97 -209.5438239289 0.179E-03 0.5039036311 0.0083819420 20105.9564
98 -209.5438529165 0.179E-03 0.5041757236 0.0083851701 20109.4306
100 -209.5438743575 0.177E-03 0.5044358877 0.0083872594 20189.3411
101 -209.5438656037 0.175E-03 0.5043863178 0.0083858381 20237.9552
103 -209.5438183702 0.169E-03 0.5038818846 0.0083815790 20406.5959
104 -209.5438172207 0.167E-03 0.5038542326 0.0083816169 20512.0140
105 -209.5437943980 0.167E-03 0.5036018147 0.0083796226 20681.7680
107 -209.5437756518 0.167E-03 0.5035088889 0.0083762992 20702.1379
109 -209.5437651478 0.165E-03 0.5034574826 0.0083748364 20785.5193
110 -209.5437558570 0.164E-03 0.5033413521 0.0083743936 20823.9701
111 -209.5437559956 0.162E-03 0.5033430621 0.0083743331 20985.9811
113 -209.5438253916 0.168E-03 0.5041090077 0.0083807922 21057.5154
114 -209.5438172588 0.167E-03 0.5039807253 0.0083805479 21171.3936
115 -209.5437969190 0.167E-03 0.5037764333 0.0083784458 21247.0982
117 -209.5437708706 0.165E-03 0.5035141245 0.0083756562 21310.2060
118 -209.5437595455 0.164E-03 0.5033808766 0.0083749096 21346.1367
120 -209.5437534927 0.161E-03 0.5033107396 0.0083744514 21460.3910
121 -209.5437462770 0.160E-03 0.5032573666 0.0083735912 21503.0330
122 -209.5437461056 0.159E-03 0.5032425144 0.0083736583 21671.6460
123 -209.5437563200 0.158E-03 0.5033492744 0.0083746509 21740.9111
124 -209.5437286715 0.159E-03 0.5030759501 0.0083719397 21830.3760
125 -209.5437443586 0.158E-03 0.5032372857 0.0083735021 21956.8193
126 -209.5437477198 0.157E-03 0.5032497544 0.0083741023 22062.9918
127 -209.5437652460 0.157E-03 0.5035004454 0.0083745270 22116.0981
128 -209.5437466008 0.157E-03 0.5032893929 0.0083729080 22215.3990
129 -209.5437317818 0.157E-03 0.5031236976 0.0083716161 22239.1950
131 -209.5437345995 0.154E-03 0.5032238263 0.0083708736 22354.9807
132 -209.5437327426 0.153E-03 0.5032019351 0.0083704847 22388.0872
134 -209.5437164768 0.151E-03 0.5030791635 0.0083683420 22446.4391
135 -209.5437114105 0.148E-03 0.5030488608 0.0083674709 22506.1300
136 -209.5437251190 0.148E-03 0.5032394305 0.0083683769 22563.8200
137 -209.5437302801 0.147E-03 0.5032527908 0.0083693832 22765.8785
138 -209.5437340642 0.146E-03 0.5032797591 0.0083698739 22854.7950
141 -209.5437466216 0.144E-03 0.5033869797 0.0083712096 22951.7330
142 -209.5437236380 0.144E-03 0.5031512673 0.0083689442 23043.1090
143 -209.5437138198 0.144E-03 0.5030244993 0.0083683384 23190.5571
144 -209.5437356624 0.142E-03 0.5032146140 0.0083710663 23238.1464
146 -209.5437364422 0.140E-03 0.5032314274 0.0083710105 23277.6070
147 -209.5437484354 0.140E-03 0.5033771424 0.0083718576 23401.7611
148 -209.5437630823 0.140E-03 0.5035199360 0.0083732951 23427.2868
149 -209.5437520944 0.139E-03 0.5034169364 0.0083721113 23509.5001
150 -209.5437368648 0.139E-03 0.5032781752 0.0083703234 23538.0711
151 -209.5437351564 0.138E-03 0.5032956685 0.0083698467 23625.2000
152 -209.5437447191 0.136E-03 0.5034307856 0.0083706111 23713.8571
153 -209.5437501995 0.136E-03 0.5034520037 0.0083716548 23812.1624
154 -209.5437422605 0.135E-03 0.5033845742 0.0083706924 23942.2300
155 -209.5437587178 0.135E-03 0.5035541103 0.0083722773 24036.7364
156 -209.5437551081 0.134E-03 0.5035115094 0.0083719807 24075.2043
157 -209.5437513873 0.133E-03 0.5034508776 0.0083718967 24166.3243
158 -209.5437582233 0.133E-03 0.5035227932 0.0083724659 24199.9793
159 -209.5437828210 0.132E-03 0.5037413821 0.0083752674 24295.4330
160 -209.5437960420 0.132E-03 0.5038592735 0.0083768486 24373.6712
161 -209.5438054026 0.132E-03 0.5039828914 0.0083774875 24402.2781
162 -209.5438052996 0.131E-03 0.5039389961 0.0083780781 24539.2698
163 -209.5438203203 0.131E-03 0.5040919092 0.0083795860 24559.6248
165 -209.5438228301 0.130E-03 0.5041076007 0.0083798248 24655.9894
167 -209.5438326591 0.130E-03 0.5042493175 0.0083804083 24743.1533
168 -209.5438430481 0.129E-03 0.5043323601 0.0083817783 24772.4521
169 -209.5438404989 0.128E-03 0.5043276320 0.0083813843 24942.1230
170 -209.5438387078 0.128E-03 0.5043080645 0.0083812021 24970.8591
171 -209.5438447872 0.127E-03 0.5043898875 0.0083816061 25084.3233
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 46.388153 GB ] [ VIRT MEM : 68.960262 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 289432.411142 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41928228
.. >>>>> [ RES MEM : 46.388153 GB ] [ VIRT MEM : 68.960262 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 289432.501982 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41928228
* Number of comb teeth 100
* pt2_n_tasks_max 638
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.9112002957329846
Summary at N_det = 41942656
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -209.47984786
# PT2 -0.06399692 0.00012708
# rPT2 -0.06346498 0.00012603
#
# E+PT2 -209.54384479 0.00012708
# E+rPT2 -209.54331285 0.00012603
# ============ =============================
N_det = 41942656
N_states = 1
* State 1
< S^2 > = 5.592114275453818E-003
E = -209.479847863892
Variance = 0.504389887472325
PT norm = 9.155111180335034E-002
PT2 = -6.399692327978845E-002
rPT2 = -6.346498477798664E-002
E+PT2 = -209.543844787172 +/- 1.270845349297600E-004
E+rPT2 = -209.543312848670 +/- 1.260282160686615E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.275575854491
Ven = -810.220913156595
Vee = 230.190314374715
Vecp = 0.000000000000000E+000
T = 209.275175063496
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0656 -209.60122760
-0.0668 -209.60338834
-0.0677 -209.60295537
-0.0686 -209.59993898
-0.0696 -209.59463699
-0.0709 -209.59579179
-0.0739 -209.59747617
=========== ===================
* Number of unique beta determinants 4627121
* Number of unique alpha determinants 4652101
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