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Ec/pyridazine/cc-pvdz/pyridazine.localized.nofci.out

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2020-12-05 15:36:29 +01:00
Date: 04/12/2020 11:53:00
===============
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 : pyridazine.localized
Task server running : tcp://172.28.1.30:41279
* mo_num 104
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.010891 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.043622 s ] [ CPU TIME: 2.923888 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.010891 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.053891 s ] [ CPU TIME: 3.591757 s ] <<<<< ..
* N_int 2
MO map initialized: 14908530
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.011101 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.063626 s ] [ CPU TIME: 4.242389 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011101 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.065483 s ] [ CPU TIME: 4.367464 s ] <<<<< ..
AO map initialized : 18638565
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.011425 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.084248 s ] [ CPU TIME: 5.637649 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011467 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.099235 s ] [ CPU TIME: 6.674720 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.011497 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.116495 s ] [ CPU TIME: 7.843916 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.011551 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.140140 s ] [ CPU TIME: 9.451289 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.011719 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.148260 s ] [ CPU TIME: 10.011797 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.011719 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.149427 s ] [ CPU TIME: 10.093848 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.013195 GB ] [ VIRT MEM : 5.014393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.244879 s ] [ CPU TIME: 15.601406 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.013332 GB ] [ VIRT MEM : 5.014393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.260515 s ] [ CPU TIME: 16.662958 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.013359 GB ] [ VIRT MEM : 5.014393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.289618 s ] [ CPU TIME: 18.665177 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.013371 GB ] [ VIRT MEM : 5.014393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.292702 s ] [ CPU TIME: 18.882627 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 0.688729 -1.225325
C 6.000000 0.000000 -0.688729 -1.225325
C 6.000000 0.000000 1.319090 0.018592
C 6.000000 0.000000 -1.319090 0.018592
N 7.000000 0.000000 0.667971 1.180619
N 7.000000 0.000000 -0.667971 1.180619
H 1.000000 0.000000 2.396137 0.102130
H 1.000000 0.000000 -2.396137 0.102130
H 1.000000 0.000000 1.264794 -2.137705
H 1.000000 0.000000 -1.264794 -2.137705
================ ============ ============ ============ ============
Sorting the map
AO integrals provided:
Size of AO map : 113.518476486206 MB
Number of AO integrals : 9772013
cpu time : 370.365204000000 s
wall time : 5.88860583305359 s ( x 62.8952275802002 )
AO -> MO integrals transformation
---------------------------------
Read mo_coef
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.128689 GB ] [ VIRT MEM : 5.191395 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.088667 s ] [ CPU TIME: 380.959044 s ] <<<<< ..
Buffers : 39.22267 MB / core
44.54546 % in 2.79818701744080 s 2.433395385742188E-002 MB
72.72727 % in 5.32325410842896 s 204.399658203125 MB
Molecular integrals provided:
Size of MO map 202.498928070068 MB
Number of MO integrals: 10530301
cpu time : 408.317866000000 s
wall time : 7.12291693687439 s ( x 57.3245300511919 )
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.923557 GB ] [ VIRT MEM : 6.055614 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.163703 s ] [ CPU TIME: 788.955412 s ] <<<<< ..
* mo_label Natural
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.923557 GB ] [ VIRT MEM : 6.055614 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.197010 s ] [ CPU TIME: 791.314814 s ] <<<<< ..
* Number of determinants 1
* Dimension of the psi arrays 83886078
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.548382 GB ] [ VIRT MEM : 6.681107 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.683236 s ] [ CPU TIME: 802.672978 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.548382 GB ] [ VIRT MEM : 6.681107 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.683896 s ] [ CPU TIME: 802.673439 s ] <<<<< ..
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 4.048458 GB ] [ VIRT MEM : 9.181599 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.102899 s ] [ CPU TIME: 806.062901 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.048714 GB ] [ VIRT MEM : 9.181599 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.220005 s ] [ CPU TIME: 809.820553 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 4.048714 GB ] [ VIRT MEM : 9.181599 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.220828 s ] [ CPU TIME: 809.878698 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 4.048954 GB ] [ VIRT MEM : 11.682091 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.222276 s ] [ CPU TIME: 809.973922 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 4.063412 GB ] [ VIRT MEM : 11.699703 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.225403 s ] [ CPU TIME: 810.183788 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 4.063412 GB ] [ VIRT MEM : 11.699703 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.226209 s ] [ CPU TIME: 810.240657 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 4.063412 GB ] [ VIRT MEM : 11.699703 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.227847 s ] [ CPU TIME: 810.355652 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 4.063412 GB ] [ VIRT MEM : 11.699703 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.228690 s ] [ CPU TIME: 810.414922 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 5.068241 GB ] [ VIRT MEM : 13.592289 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.834655 s ] [ CPU TIME: 846.636303 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 5.068241 GB ] [ VIRT MEM : 13.592289 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.859346 s ] [ CPU TIME: 847.396899 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 5.071587 GB ] [ VIRT MEM : 13.658508 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.900967 s ] [ CPU TIME: 850.172456 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 5.071587 GB ] [ VIRT MEM : 13.658508 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.902248 s ] [ CPU TIME: 850.262373 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 5.071587 GB ] [ VIRT MEM : 13.658508 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.940684 s ] [ CPU TIME: 851.446181 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 5.071587 GB ] [ VIRT MEM : 13.658508 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.942800 s ] [ CPU TIME: 851.596512 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 5.071777 GB ] [ VIRT MEM : 13.658508 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.000412 s ] [ CPU TIME: 855.681934 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 5.071777 GB ] [ VIRT MEM : 13.658508 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.006395 s ] [ CPU TIME: 856.106312 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.071777 GB ] [ VIRT MEM : 13.658508 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.027413 s ] [ CPU TIME: 857.595451 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 5.071777 GB ] [ VIRT MEM : 13.658508 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.029430 s ] [ CPU TIME: 857.738962 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.071777 GB ] [ VIRT MEM : 13.658508 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.029738 s ] [ CPU TIME: 857.762383 s ] <<<<< ..
* Nuclear repulsion energy 208.2702930201580
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 5.071777 GB ] [ VIRT MEM : 13.658508 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.053401 s ] [ CPU TIME: 859.437542 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 9.759285 GB ] [ VIRT MEM : 18.348469 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.092087 s ] [ CPU TIME: 878.898246 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 9.759285 GB ] [ VIRT MEM : 18.348469 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.092783 s ] [ CPU TIME: 878.898723 s ] <<<<< ..
* Target maximum memory (GB) 2000
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 9.759285 GB ] [ VIRT MEM : 18.348469 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.104030 s ] [ CPU TIME: 878.899496 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 9.759285 GB ] [ VIRT MEM : 18.348469 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.142318 s ] [ CPU TIME: 878.935010 s ] <<<<< ..
* Energy of state 1 -262.6681224264412
* 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 : 9.760017 GB ] [ VIRT MEM : 23.350693 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.723895 s ] [ CPU TIME: 898.991797 s ] <<<<< ..
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 9.760017 GB ] [ VIRT MEM : 23.350693 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.724805 s ] [ CPU TIME: 899.056814 s ] <<<<< ..
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 9.760017 GB ] [ VIRT MEM : 26.476677 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.726031 s ] [ CPU TIME: 899.136331 s ] <<<<< ..
.. >>>>> [ RES MEM : 9.760017 GB ] [ VIRT MEM : 26.476677 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.726421 s ] [ CPU TIME: 899.164271 s ] <<<<< ..
* Number of generators 1
.. >>>>> [ RES MEM : 9.760017 GB ] [ VIRT MEM : 26.476677 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.726797 s ] [ CPU TIME: 899.191647 s ] <<<<< ..
* Number of selectors 1
* Number of comb teeth 1
* Number of core MOs 6
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.6681224264412
* Estimated memory/thread (Gb) 0.1490116119384766E-06
* Number of virtual MOs 0
* Number of active MOs 98
Active MOs:
7 8 9 10 11 12
13 14 15 16 17 18
19 20 21 22 23 24
25 26 27 28 29 30
31 32 33 34 35 36
37 38 39 40 41 42
43 44 45 46 47 48
49 50 51 52 53 54
55 56 57 58 59 60
61 62 63 64 65 66
67 68 69 70 71 72
73 74 75 76 77 78
79 80 81 82 83 84
85 86 87 88 89 90
91 92 93 94 95 96
97 98 99 100 101 102
103 104
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 9.761806 GB ] [ VIRT MEM : 33.354233 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.901909 s ] [ CPU TIME: 929.227075 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 9.761200 GB ] [ VIRT MEM : 33.354233 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33.589699 s ] [ CPU TIME: 929.904811 s ] <<<<< ..
.. >>>>> [ RES MEM : 9.761200 GB ] [ VIRT MEM : 33.354233 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.574636 s ] [ CPU TIME: 960.747125 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 : 9.761234 GB ] [ VIRT MEM : 33.354240 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.736423 s ] [ CPU TIME: 965.754889 s ] <<<<< ..
* Number of selectors 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio -0.2842199676255554E-02
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.66812243
# PT2 -0.75035598 0.00000000
# rPT2 -0.61783011 0.00000000
#
# E+PT2 -263.41847841 0.00000000
# E+rPT2 -263.28595253 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -262.668122426441
Variance = 2.75469880815928
PT norm = 0.463143751015097
PT2 = -0.750355981575501
rPT2 = -0.617830105443883
E+PT2 = -263.418478408017 +/- 0.000000000000000E+000
E+rPT2 = -263.285952531885 +/- 0.000000000000000E+000
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 9.761234 GB ] [ VIRT MEM : 33.354240 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.738184 s ] [ CPU TIME: 965.881243 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 = 208.270293020158
Ven = -1030.19282532590
Vee = 296.695462323184
Vecp = 0.000000000000000E+000
T = 262.558947556115
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 9.761272 GB ] [ VIRT MEM : 33.354240 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.831240 s ] [ CPU TIME: 972.468282 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 9.761272 GB ] [ VIRT MEM : 33.354240 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.877237 s ] [ CPU TIME: 975.718985 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 9.761272 GB ] [ VIRT MEM : 33.354240 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.919504 s ] [ CPU TIME: 978.704023 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 9.761700 GB ] [ VIRT MEM : 33.354240 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 41.992145 s ] [ CPU TIME: 1028.842061 s ] <<<<< ..
* Energy of state 1 -262.7025824529179
* 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 : 9.761871 GB ] [ VIRT MEM : 33.354240 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 43.583307 s ] [ CPU TIME: 1051.166141 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 9.761871 GB ] [ VIRT MEM : 33.354240 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 43.583706 s ] [ CPU TIME: 1051.195060 s ] <<<<< ..
* Number of selectors 5
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.7025824529179
.. >>>>> [ RES MEM : 13.199284 GB ] [ VIRT MEM : 36.793217 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48.268837 s ] [ CPU TIME: 1082.580424 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 13.199284 GB ] [ VIRT MEM : 36.793217 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48.269141 s ] [ CPU TIME: 1082.580676 s ] <<<<< ..
* Number of selectors 5
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 5
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.5893142335116864E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
4 -263.4088959151 0.00 2.6368596436 0.1992193136 0.4641
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.199471 GB ] [ VIRT MEM : 36.793217 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 57.662093 s ] [ CPU TIME: 1129.954762 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 13.199471 GB ] [ VIRT MEM : 36.793217 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 57.662387 s ] [ CPU TIME: 1129.955008 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 0.5261332608785705E-01
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.70258245
# PT2 -0.70631346 0.00000000
# rPT2 -0.58897772 0.00000000
#
# E+PT2 -263.40889592 0.00000000
# E+rPT2 -263.29156018 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -262.702582452918
Variance = 2.63685964357179
PT norm = 0.446339908187152
PT2 = -0.706313462201534
rPT2 = -0.588977724230735
E+PT2 = -263.408895915119 +/- 0.000000000000000E+000
E+rPT2 = -263.291560177149 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 208.270293020158
Ven = -1030.23514095295
Vee = 296.642402128830
Vecp = 0.000000000000000E+000
T = 262.619863351040
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6178 -263.40603177
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 13.199478 GB ] [ VIRT MEM : 36.793217 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 62.974230 s ] [ CPU TIME: 1184.553206 s ] <<<<< ..
* Energy of state 1 -262.7371428001566
* 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 : 13.199654 GB ] [ VIRT MEM : 36.793255 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 64.561892 s ] [ CPU TIME: 1204.904925 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 13.199654 GB ] [ VIRT MEM : 36.793255 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 64.562280 s ] [ CPU TIME: 1204.932863 s ] <<<<< ..
* Number of selectors 10
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.7371428001566
.. >>>>> [ RES MEM : 13.199654 GB ] [ VIRT MEM : 36.793255 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 67.204618 s ] [ CPU TIME: 1234.358587 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 13.199654 GB ] [ VIRT MEM : 36.793255 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 67.204909 s ] [ CPU TIME: 1234.358827 s ] <<<<< ..
* Number of selectors 10
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 10
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.5947294458746910E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
9 -263.4033733564 0.00 2.5268748134 0.1855612630 0.4573
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.199680 GB ] [ VIRT MEM : 36.793255 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 77.263461 s ] [ CPU TIME: 1282.972468 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 13.199680 GB ] [ VIRT MEM : 36.793255 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 77.263750 s ] [ CPU TIME: 1282.972705 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 0.1069085944980537
Summary at N_det = 10
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.73714280
# PT2 -0.66623056 0.00000000
# rPT2 -0.56195372 0.00000000
#
# E+PT2 -263.40337336 0.00000000
# E+rPT2 -263.29909652 0.00000000
# ============ =============================
N_det = 10
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -262.737142800157
Variance = 2.52687481338176
PT norm = 0.430768224276257
PT2 = -0.666230556258408
rPT2 = -0.561953715109272
E+PT2 = -263.403373356415 +/- 0.000000000000000E+000
E+rPT2 = -263.299096515266 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 208.270293020158
Ven = -1030.28333559273
Vee = 296.597783862104
Vecp = 0.000000000000000E+000
T = 262.678115910309
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5890 -263.45581172
-0.6178 -263.43062219
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 13.199680 GB ] [ VIRT MEM : 36.793255 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 82.645791 s ] [ CPU TIME: 1343.999266 s ] <<<<< ..
* Energy of state 1 -262.7700834260077
* S^2 of state 1 0.1037785953939340E-01
* Saved determinants 20
--------------------------------------------------------------------------------
* Number of unique beta determinants 14
* Number of unique alpha determinants 14
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.199791 GB ] [ VIRT MEM : 36.793297 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 84.308964 s ] [ CPU TIME: 1369.457454 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 13.199791 GB ] [ VIRT MEM : 36.793297 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 84.309365 s ] [ CPU TIME: 1369.486387 s ] <<<<< ..
* Number of selectors 20
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.7700834260077
.. >>>>> [ RES MEM : 13.199791 GB ] [ VIRT MEM : 36.793297 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 86.951256 s ] [ CPU TIME: 1398.922268 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 13.199791 GB ] [ VIRT MEM : 36.793297 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 86.951542 s ] [ CPU TIME: 1398.922501 s ] <<<<< ..
* Number of selectors 20
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 20
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.6055598706007003E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
19 -263.4021914214 0.00 2.4613483933 0.1708964540 0.5105
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.199818 GB ] [ VIRT MEM : 36.793297 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 95.813826 s ] [ CPU TIME: 1450.301274 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 13.199818 GB ] [ VIRT MEM : 36.793297 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 95.814126 s ] [ CPU TIME: 1450.301523 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 0.1565635156500503
Summary at N_det = 20
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.77008343
# PT2 -0.63210800 0.00000000
# rPT2 -0.53984961 0.00000000
#
# E+PT2 -263.40219142 0.00000000
# E+rPT2 -263.30993304 0.00000000
# ============ =============================
N_det = 20
N_states = 1
* State 1
< S^2 > = 1.037785953939340E-002
E = -262.770083426008
Variance = 2.46134839328703
PT norm = 0.413396243281128
PT2 = -0.632107995409710
rPT2 = -0.539849611186772
E+PT2 = -263.402191421417 +/- 0.000000000000000E+000
E+rPT2 = -263.309933037194 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 208.270293020158
Ven = -1030.32164968350
Vee = 296.558709123872
Vecp = 0.000000000000000E+000
T = 262.722564113458
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5620 -263.57459394
-0.5890 -263.50900667
-0.6178 -263.47027321
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 13.199986 GB ] [ VIRT MEM : 36.793297 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 101.149155 s ] [ CPU TIME: 1518.397945 s ] <<<<< ..
* Energy of state 1 -262.8070941016238
* S^2 of state 1 0.1005016320166973E-01
* Saved determinants 40
--------------------------------------------------------------------------------
* Number of unique beta determinants 34
* Number of unique alpha determinants 34
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.200169 GB ] [ VIRT MEM : 36.793358 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 103.996591 s ] [ CPU TIME: 1544.937294 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 13.200169 GB ] [ VIRT MEM : 36.793358 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 103.996977 s ] [ CPU TIME: 1544.965289 s ] <<<<< ..
* Number of selectors 40
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.8070941016238
.. >>>>> [ RES MEM : 13.200169 GB ] [ VIRT MEM : 36.793358 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 106.654130 s ] [ CPU TIME: 1581.251584 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 13.200169 GB ] [ VIRT MEM : 36.793358 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 106.654415 s ] [ CPU TIME: 1581.251816 s ] <<<<< ..
* Number of selectors 40
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 40
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.6272207200527191E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
39 -263.4023471062 0.00 2.3509899804 0.1590883331 0.5990
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.200394 GB ] [ VIRT MEM : 36.793358 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 115.612262 s ] [ CPU TIME: 1649.528414 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 13.200394 GB ] [ VIRT MEM : 36.793358 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 115.612551 s ] [ CPU TIME: 1649.528652 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 0.2108578095092838
Summary at N_det = 40
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.80709410
# PT2 -0.59525300 0.00000000
# rPT2 -0.51355275 0.00000000
#
# E+PT2 -263.40234711 0.00000000
# E+rPT2 -263.32064685 0.00000000
# ============ =============================
N_det = 40
N_states = 1
* State 1
< S^2 > = 1.005016320166973E-002
E = -262.807094101624
Variance = 2.35098998044917
PT norm = 0.398858788432905
PT2 = -0.595253004557813
rPT2 = -0.513552753102587
E+PT2 = -263.402347106182 +/- 0.000000000000000E+000
E+rPT2 = -263.320646854726 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 208.270293020158
Ven = -1030.27238872886
Vee = 296.462278866072
Vecp = 0.000000000000000E+000
T = 262.732722741002
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5398 -263.52987757
-0.5620 -263.54899830
-0.5890 -263.52227475
-0.6178 -263.49230111
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 13.201973 GB ] [ VIRT MEM : 36.805241 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 121.651226 s ] [ CPU TIME: 1729.273179 s ] <<<<< ..
* Energy of state 1 -262.8462061234069
* S^2 of state 1 0.1008654424215882E-02
* Saved determinants 80
--------------------------------------------------------------------------------
* Number of unique beta determinants 48
* Number of unique alpha determinants 48
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.202236 GB ] [ VIRT MEM : 36.805424 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 123.660832 s ] [ CPU TIME: 1765.453535 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 13.202236 GB ] [ VIRT MEM : 36.805424 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 123.661217 s ] [ CPU TIME: 1765.481559 s ] <<<<< ..
* Number of selectors 80
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.8462061234069
.. >>>>> [ RES MEM : 13.202236 GB ] [ VIRT MEM : 36.805424 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 126.671498 s ] [ CPU TIME: 1808.158175 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 13.202236 GB ] [ VIRT MEM : 36.805424 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 126.671785 s ] [ CPU TIME: 1808.158408 s ] <<<<< ..
* Number of selectors 80
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 80
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.6705424189567566E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
70 -263.3836724174 0.824E-02 2.1900110730 0.1400574324 1.0496
76 -263.3979501190 0.00 2.2350289758 0.1443754363 1.0662
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.204582 GB ] [ VIRT MEM : 36.805424 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 136.716325 s ] [ CPU TIME: 1912.552323 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 13.204582 GB ] [ VIRT MEM : 36.805424 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 136.716616 s ] [ CPU TIME: 1912.552567 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 0.2677922635461388
Summary at N_det = 80
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.84620612
# PT2 -0.55174400 0.00000000
# rPT2 -0.48213548 0.00000000
#
# E+PT2 -263.39795012 0.00000000
# E+rPT2 -263.32834160 0.00000000
# ============ =============================
N_det = 80
N_states = 1
* State 1
< S^2 > = 1.008654424215882E-003
E = -262.846206123407
Variance = 2.23502897578859
PT norm = 0.379967677945936
PT2 = -0.551743995578422
rPT2 = -0.482135475897855
E+PT2 = -263.397950118985 +/- 0.000000000000000E+000
E+rPT2 = -263.328341599305 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 208.270293020158
Ven = -1030.28586622581
Vee = 296.398198680186
Vecp = 0.000000000000000E+000
T = 262.771168402058
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5136 -263.44642660
-0.5398 -263.48168243
-0.5620 -263.50647384
-0.5890 -263.50376631
-0.6178 -263.48930557
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 13.206181 GB ] [ VIRT MEM : 36.805492 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 142.105515 s ] [ CPU TIME: 1979.698252 s ] <<<<< ..
* Energy of state 1 -262.8868461427716
* S^2 of state 1 0.7163124675876095E-02
* Saved determinants 160
--------------------------------------------------------------------------------
* Number of unique beta determinants 87
* Number of unique alpha determinants 87
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.206257 GB ] [ VIRT MEM : 36.805492 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 143.701068 s ] [ CPU TIME: 2005.777439 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 13.206257 GB ] [ VIRT MEM : 36.805492 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 143.701456 s ] [ CPU TIME: 2005.806641 s ] <<<<< ..
* Number of selectors 160
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.8868461427716
.. >>>>> [ RES MEM : 13.206257 GB ] [ VIRT MEM : 36.805492 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 146.355098 s ] [ CPU TIME: 2042.107547 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 13.206257 GB ] [ VIRT MEM : 36.805492 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 146.355383 s ] [ CPU TIME: 2042.107780 s ] <<<<< ..
* Number of selectors 160
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 160
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.7571858167648315E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
4 -263.3187015773 0.905E-01 1.9688664520 0.1065654601 1.0108
154 -263.3984448382 0.00 2.1191964562 0.1312496848 1.7485
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.206440 GB ] [ VIRT MEM : 36.805492 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 156.834232 s ] [ CPU TIME: 2199.190987 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 13.206440 GB ] [ VIRT MEM : 36.805492 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 156.834525 s ] [ CPU TIME: 2199.191228 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 0.3242198296747723
Summary at N_det = 160
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.88684614
# PT2 -0.51159870 0.00000000
# rPT2 -0.45224207 0.00000000
#
# E+PT2 -263.39844484 0.00000000
# E+rPT2 -263.33908821 0.00000000
# ============ =============================
N_det = 160
N_states = 1
* State 1
< S^2 > = 7.163124675876095E-003
E = -262.886846142772
Variance = 2.11919645616941
PT norm = 0.362283983679414
PT2 = -0.511598695403948
rPT2 = -0.452242066684462
E+PT2 = -263.398444838176 +/- 0.000000000000000E+000
E+rPT2 = -263.339088209456 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 208.270293020158
Ven = -1030.30406883664
Vee = 296.343777216854
Vecp = 0.000000000000000E+000
T = 262.803152456859
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4821 -263.50166817
-0.5136 -263.47430206
-0.5398 -263.48479000
-0.5620 -263.49915662
-0.5890 -263.49917129
-0.6178 -263.49018402
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 13.214333 GB ] [ VIRT MEM : 36.805653 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 162.972597 s ] [ CPU TIME: 2282.354769 s ] <<<<< ..
* Energy of state 1 -262.9371507239309
* S^2 of state 1 0.1967736223987775E-01
* Saved determinants 320
--------------------------------------------------------------------------------
* Number of unique beta determinants 129
* Number of unique alpha determinants 130
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.214520 GB ] [ VIRT MEM : 36.805653 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 165.545305 s ] [ CPU TIME: 2321.322366 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 13.214520 GB ] [ VIRT MEM : 36.805653 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 165.545686 s ] [ CPU TIME: 2321.350221 s ] <<<<< ..
* Number of selectors 320
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.9371507239309
.. >>>>> [ RES MEM : 13.214520 GB ] [ VIRT MEM : 36.805653 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 168.584609 s ] [ CPU TIME: 2364.019302 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 13.214520 GB ] [ VIRT MEM : 36.805653 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 168.584899 s ] [ CPU TIME: 2364.019538 s ] <<<<< ..
* Number of selectors 320
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 320
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.9304726123809814E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.2950002061 0.116 1.7427592724 0.0844650105 1.1304
208 -263.3970541146 0.327E-02 1.9695174720 0.1146165799 2.2022
313 -263.3979828371 0.00 1.9746392690 0.1148420543 2.9391
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.214870 GB ] [ VIRT MEM : 36.805653 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 180.421353 s ] [ CPU TIME: 2601.921617 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 13.214870 GB ] [ VIRT MEM : 36.805653 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 180.421642 s ] [ CPU TIME: 2601.921855 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 0.3926862862862934
Summary at N_det = 320
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.93715072
# PT2 -0.46083211 0.00000000
# rPT2 -0.41336090 0.00000000
#
# E+PT2 -263.39798284 0.00000000
# E+rPT2 -263.35051162 0.00000000
# ============ =============================
N_det = 320
N_states = 1
* State 1
< S^2 > = 1.967736223987775E-002
E = -262.937150723931
Variance = 1.97463926898303
PT norm = 0.338883540867708
PT2 = -0.460832113212319
rPT2 = -0.413360898476013
E+PT2 = -263.397982837143 +/- 0.000000000000000E+000
E+rPT2 = -263.350511622407 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 208.270293020158
Ven = -1030.32242559264
Vee = 296.270543324789
Vecp = 0.000000000000000E+000
T = 262.844438523762
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4522 -263.47195839
-0.4821 -263.48350356
-0.5136 -263.47591718
-0.5398 -263.48152410
-0.5620 -263.49108861
-0.5890 -263.49268177
-0.6178 -263.48770262
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 13.226856 GB ] [ VIRT MEM : 36.942539 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 185.996666 s ] [ CPU TIME: 2678.767573 s ] <<<<< ..
* Energy of state 1 -262.9958417849493
* S^2 of state 1 0.2079079778595078E-01
* Saved determinants 640
--------------------------------------------------------------------------------
* Number of unique beta determinants 225
* Number of unique alpha determinants 224
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.226864 GB ] [ VIRT MEM : 36.942539 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 187.671325 s ] [ CPU TIME: 2706.130253 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 13.226864 GB ] [ VIRT MEM : 36.942539 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 187.671710 s ] [ CPU TIME: 2706.158485 s ] <<<<< ..
* Number of selectors 640
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.9958417849493
.. >>>>> [ RES MEM : 13.226864 GB ] [ VIRT MEM : 36.942539 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 190.331194 s ] [ CPU TIME: 2742.414648 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 13.226864 GB ] [ VIRT MEM : 36.942539 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 190.331484 s ] [ CPU TIME: 2742.414885 s ] <<<<< ..
* Number of selectors 640
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 640
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1277046203613281E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.3027598897 0.101 1.4838747178 0.0714085721 1.6136
241 -263.3936278234 0.375E-02 1.7541627908 0.0965681436 2.6213
381 -263.3969522416 0.362E-02 1.7902697564 0.0965208840 3.6226
516 -263.3997187500 0.317E-02 1.8007051938 0.0971719006 4.6335
629 -263.4018292101 0.00 1.8144378814 0.0975178536 5.3661
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.227539 GB ] [ VIRT MEM : 36.942539 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 205.018501 s ] [ CPU TIME: 3159.899299 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 13.227539 GB ] [ VIRT MEM : 36.942539 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 205.018795 s ] [ CPU TIME: 3159.899541 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 0.4684243768158859
Summary at N_det = 640
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.99584178
# PT2 -0.40598743 0.00000000
# rPT2 -0.36991419 0.00000000
#
# E+PT2 -263.40182921 0.00000000
# E+rPT2 -263.36575597 0.00000000
# ============ =============================
N_det = 640
N_states = 1
* State 1
< S^2 > = 2.079079778595078E-002
E = -262.995841784949
Variance = 1.81443788137031
PT norm = 0.312278487190064
PT2 = -0.405987425169691
rPT2 = -0.369914187593543
E+PT2 = -263.401829210119 +/- 0.000000000000000E+000
E+rPT2 = -263.365755972543 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 208.270293020158
Ven = -1030.33311685939
Vee = 296.187458990994
Vecp = 0.000000000000000E+000
T = 262.879523063291
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4134 -263.49554949
-0.4522 -263.48540511
-0.4821 -263.48727516
-0.5136 -263.48206577
-0.5398 -263.48421066
-0.5620 -263.48989086
-0.5890 -263.49114157
=========== ===================
* Number of unique alpha determinants 366
* Number of unique beta determinants 366
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 13.227665 GB ] [ VIRT MEM : 36.942539 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 211.063306 s ] [ CPU TIME: 3238.486205 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 13.227665 GB ] [ VIRT MEM : 36.942539 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 211.064433 s ] [ CPU TIME: 3238.552632 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 13.227665 GB ] [ VIRT MEM : 36.942539 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 211.065616 s ] [ CPU TIME: 3238.637426 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 13.227665 GB ] [ VIRT MEM : 36.942539 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 211.066394 s ] [ CPU TIME: 3238.692953 s ] <<<<< ..
.. >>>>> [ RES MEM : 13.227665 GB ] [ VIRT MEM : 36.942539 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 211.066742 s ] [ CPU TIME: 3238.718052 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) 0.2903338521718979E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -262.9960667440 0.020746 0.161E-01
2 -263.0593769501 0.019521 0.285E-03
3 -263.0603851965 0.018971 0.228E-04
4 -263.0604571621 0.018810 0.549E-05
5 -263.0604631608 0.018719 0.413E-06
6 -263.0604639761 0.018727 0.118E-07
7 -263.0604640223 0.018730 0.568E-09
8 -263.0604640246 0.018729 0.274E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 13.228577 GB ] [ VIRT MEM : 36.972260 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 211.122125 s ] [ CPU TIME: 3242.666061 s ] <<<<< ..
.. >>>>> [ RES MEM : 13.228577 GB ] [ VIRT MEM : 36.972260 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 211.122512 s ] [ CPU TIME: 3242.694198 s ] <<<<< ..
* Energy of state 1 -263.0604640246029
* S^2 of state 1 0.1872856618327019E-01
* Saved determinants 1280
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.228683 GB ] [ VIRT MEM : 36.972260 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 214.445590 s ] [ CPU TIME: 3280.831581 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 13.228683 GB ] [ VIRT MEM : 36.972260 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 214.445977 s ] [ CPU TIME: 3280.859443 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 51
* pt2_n_tasks_max 1
* PT2 Energy denominator -263.0604640246029
.. >>>>> [ RES MEM : 13.228683 GB ] [ VIRT MEM : 36.972260 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 217.502236 s ] [ CPU TIME: 3323.538949 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 13.228683 GB ] [ VIRT MEM : 36.972260 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 217.502551 s ] [ CPU TIME: 3323.539209 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 51
* pt2_n_tasks_max 1
* Number of tasks 1280
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1970342397689819E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.4079288590 0.366E-03 1.6256639099 0.0805174817 2.5184
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.232731 GB ] [ VIRT MEM : 36.984821 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 229.659739 s ] [ CPU TIME: 3576.055431 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 13.232731 GB ] [ VIRT MEM : 36.984821 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 229.660029 s ] [ CPU TIME: 3576.055669 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 51
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.5484511409622894
Summary at N_det = 1280
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.06046402
# PT2 -0.34747216 0.00026886
# rPT2 -0.32157966 0.00024882
#
# E+PT2 -263.40793619 0.00026886
# E+rPT2 -263.38204368 0.00024882
# ============ =============================
N_det = 1280
N_states = 1
* State 1
< S^2 > = 1.872856618327019E-002
E = -263.060464024603
Variance = 1.62590897527626
PT norm = 0.283754488080902
PT2 = -0.347472161117346
rPT2 = -0.321579657416084
E+PT2 = -263.407936185720 +/- 2.688586056818792E-004
E+rPT2 = -263.382043682019 +/- 2.488241303433408E-004
-----
Energy components
=================
State 1
---------
Vnn = 208.270293020158
Ven = -1030.34291079202
Vee = 296.101077785372
Vecp = 0.000000000000000E+000
T = 262.911075961888
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3699 -263.49040919
-0.4134 -263.49258525
-0.4522 -263.48834979
-0.4821 -263.48873753
-0.5136 -263.48532833
-0.5398 -263.48615815
-0.5620 -263.48963694
=========== ===================
* Number of unique alpha determinants 640
* Number of unique beta determinants 638
.. >>>>> [ RES MEM : 13.232857 GB ] [ VIRT MEM : 36.984821 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 235.060302 s ] [ CPU TIME: 3643.061271 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) 0.5410317331552505E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -263.0604718900 0.018702 0.165E-01
2 -263.1232078743 0.018099 0.333E-03
3 -263.1243767149 0.018639 0.248E-04
4 -263.1244675758 0.018842 0.198E-05
5 -263.1244742425 0.018886 0.153E-06
6 -263.1244747408 0.018881 0.943E-08
7 -263.1244747778 0.018879 0.986E-09
8 -263.1244747816 0.018879 0.103E-09
9 -263.1244747820 0.018879 0.883E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 13.236080 GB ] [ VIRT MEM : 37.139446 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 235.113170 s ] [ CPU TIME: 3646.797181 s ] <<<<< ..
.. >>>>> [ RES MEM : 13.236080 GB ] [ VIRT MEM : 37.139446 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 235.113566 s ] [ CPU TIME: 3646.825574 s ] <<<<< ..
* Energy of state 1 -263.1244747819795
* S^2 of state 1 0.1887925001778593E-01
* Saved determinants 2560
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.236366 GB ] [ VIRT MEM : 37.139690 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 236.809073 s ] [ CPU TIME: 3677.231404 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 13.236366 GB ] [ VIRT MEM : 37.139690 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 236.809469 s ] [ CPU TIME: 3677.260481 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 68
* pt2_n_tasks_max 1
* PT2 Energy denominator -263.1244747819795
.. >>>>> [ RES MEM : 13.236366 GB ] [ VIRT MEM : 37.139690 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 239.465106 s ] [ CPU TIME: 3713.491355 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 13.236366 GB ] [ VIRT MEM : 37.139690 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 239.465399 s ] [ CPU TIME: 3713.491595 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 68
* pt2_n_tasks_max 1
* Number of tasks 2560
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.3356687426567077E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.4181691062 0.777E-03 1.4597051961 0.0645683942 4.6452
8 -263.4185358619 0.278E-03 1.4621963246 0.0646178783 5.9948
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.261723 GB ] [ VIRT MEM : 37.170956 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 255.176624 s ] [ CPU TIME: 4213.175498 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 13.261723 GB ] [ VIRT MEM : 37.170956 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 255.176919 s ] [ CPU TIME: 4213.175741 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 68
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.6221665921749233
Summary at N_det = 2560
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.12447478
# PT2 -0.29390716 0.00023192
# rPT2 -0.27607328 0.00021785
#
# E+PT2 -263.41838194 0.00023192
# E+rPT2 -263.40054806 0.00021785
# ============ =============================
N_det = 2560
N_states = 1
* State 1
< S^2 > = 1.887925001778593E-002
E = -263.124474781980
Variance = 1.46077115525114
PT norm = 0.254162045535156
PT2 = -0.293907157238420
rPT2 = -0.276073280135131
E+PT2 = -263.418381939218 +/- 2.319231139809008E-004
E+rPT2 = -263.400548062115 +/- 2.178503423239919E-004
-----
Energy components
=================
State 1
---------
Vnn = 208.270293020158
Ven = -1030.35322791531
Vee = 296.015459209957
Vecp = 0.000000000000000E+000
T = 262.943000903218
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3216 -263.51280848
-0.3699 -263.50224701
-0.4134 -263.49953535
-0.4522 -263.49528059
-0.4821 -263.49426603
-0.5136 -263.49116815
-0.5398 -263.49096201
=========== ===================
* Number of unique alpha determinants 1121
* Number of unique beta determinants 1120
.. >>>>> [ RES MEM : 13.262028 GB ] [ VIRT MEM : 37.170956 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 260.479335 s ] [ CPU TIME: 4279.357880 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) 0.1022634655237198E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -263.1244899287 0.018865 0.160E-01
2 -263.1888322215 0.016471 0.370E-03
3 -263.1902370982 0.016383 0.391E-04
4 -263.1903233547 0.016170 0.866E-05
5 -263.1903339108 0.016179 0.636E-06
6 -263.1903355058 0.016159 0.469E-07
7 -263.1903356870 0.016152 0.492E-08
8 -263.1903357065 0.016152 0.526E-09
9 -263.1903357085 0.016152 0.516E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 13.270885 GB ] [ VIRT MEM : 37.347675 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 260.575608 s ] [ CPU TIME: 4286.258725 s ] <<<<< ..
.. >>>>> [ RES MEM : 13.270885 GB ] [ VIRT MEM : 37.347675 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 260.576004 s ] [ CPU TIME: 4286.287723 s ] <<<<< ..
* Energy of state 1 -263.1903357085342
* S^2 of state 1 0.1615170276010244E-01
* Saved determinants 5120
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.271198 GB ] [ VIRT MEM : 37.347916 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 262.348959 s ] [ CPU TIME: 4320.105835 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 13.271198 GB ] [ VIRT MEM : 37.347916 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 262.349386 s ] [ CPU TIME: 4320.136550 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 84
* pt2_n_tasks_max 1
* PT2 Energy denominator -263.1903357085342
.. >>>>> [ RES MEM : 13.271702 GB ] [ VIRT MEM : 37.347916 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 265.012996 s ] [ CPU TIME: 4356.599474 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 13.271702 GB ] [ VIRT MEM : 37.347916 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 265.013317 s ] [ CPU TIME: 4356.599743 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 84
* pt2_n_tasks_max 1
* Number of tasks 5120
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.6129323840141297E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.4327741070 0.119E-02 1.2935788477 0.0500527935 8.8380
13 -263.4332740083 0.301E-03 1.2986344525 0.0501011545 10.0777
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.326950 GB ] [ VIRT MEM : 37.402786 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 287.702024 s ] [ CPU TIME: 5177.674080 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 13.326950 GB ] [ VIRT MEM : 37.402786 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 287.702341 s ] [ CPU TIME: 5177.674345 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 84
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.6922694355126918
Summary at N_det = 5120
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.19033571
# PT2 -0.24294926 0.00028101
# rPT2 -0.23135811 0.00026760
#
# E+PT2 -263.43328497 0.00028101
# E+rPT2 -263.42169382 0.00026760
# ============ =============================
N_det = 5120
N_states = 1
* State 1
< S^2 > = 1.615170276010244E-002
E = -263.190335708534
Variance = 1.29880758532256
PT norm = 0.223831416765382
PT2 = -0.242949264021784
rPT2 = -0.231358106483480
E+PT2 = -263.433284972556 +/- 2.810121107405992E-004
E+rPT2 = -263.421693815018 +/- 2.676049672413973E-004
-----
Energy components
=================
State 1
---------
Vnn = 208.270293020158
Ven = -1030.41356422961
Vee = 295.964039533141
Vecp = 0.000000000000000E+000
T = 262.988895967779
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2761 -263.53110279
-0.3216 -263.52284502
-0.3699 -263.51344173
-0.4134 -263.50883301
-0.4522 -263.50419212
-0.4821 -263.50215964
-0.5136 -263.49899107
=========== ===================
* Number of unique alpha determinants 2022
* Number of unique beta determinants 2022
.. >>>>> [ RES MEM : 13.327541 GB ] [ VIRT MEM : 37.402786 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 293.793368 s ] [ CPU TIME: 5259.766871 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) 0.1967820152640343E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -263.1903553704 0.016158 0.145E-01
2 -263.2493702890 0.012529 0.349E-03
3 -263.2507195662 0.012994 0.300E-04
4 -263.2508059471 0.012980 0.498E-05
5 -263.2508163967 0.013009 0.963E-06
6 -263.2508184135 0.013010 0.687E-07
7 -263.2508186807 0.013011 0.915E-08
8 -263.2508187172 0.013012 0.112E-08
9 -263.2508187215 0.013013 0.115E-09
10 -263.2508187219 0.013013 0.115E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 13.342476 GB ] [ VIRT MEM : 37.600151 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 294.014052 s ] [ CPU TIME: 5275.604789 s ] <<<<< ..
.. >>>>> [ RES MEM : 13.339252 GB ] [ VIRT MEM : 37.595562 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 294.014919 s ] [ CPU TIME: 5275.667970 s ] <<<<< ..
* Energy of state 1 -263.2508187219067
* S^2 of state 1 0.1301258973280780E-01
* Saved determinants 10240
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.341686 GB ] [ VIRT MEM : 37.596039 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 296.279331 s ] [ CPU TIME: 5319.759102 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 13.341686 GB ] [ VIRT MEM : 37.596039 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 296.279743 s ] [ CPU TIME: 5319.789112 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 99
* pt2_n_tasks_max 2
* PT2 Energy denominator -263.2508187219067
.. >>>>> [ RES MEM : 13.339787 GB ] [ VIRT MEM : 37.588226 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 299.297511 s ] [ CPU TIME: 5362.571991 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 13.339787 GB ] [ VIRT MEM : 37.588226 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 299.297828 s ] [ CPU TIME: 5362.572254 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 99
* pt2_n_tasks_max 2
* Number of tasks 10576
* Number of fragmented tasks 336
* Number of threads for PT2 72
* Memory (Gb) 0.1167822360992432
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.4481489599 0.134E-02 1.1487147490 0.0374349822 8.8879
7 -263.4491610359 0.778E-03 1.1585879545 0.0375300269 10.9088
9 -263.4489539153 0.634E-03 1.1574408728 0.0374937783 12.2989
12 -263.4487382891 0.450E-03 1.1564226148 0.0374549072 14.1212
14 -263.4488644417 0.389E-03 1.1573688087 0.0374741737 15.4401
17 -263.4490150962 0.439E-03 1.1587162952 0.0374911600 16.8151
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.469551 GB ] [ VIRT MEM : 37.701214 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 326.868954 s ] [ CPU TIME: 6682.310086 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 13.469551 GB ] [ VIRT MEM : 37.701214 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 326.869280 s ] [ CPU TIME: 6682.310360 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 99
* pt2_n_tasks_max 2
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.7526404060711401
Summary at N_det = 10240
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.25081872
# PT2 -0.19808705 0.00042812
# rPT2 -0.19093100 0.00041265
#
# E+PT2 -263.44890577 0.00042812
# E+rPT2 -263.44174972 0.00041265
# ============ =============================
N_det = 10240
N_states = 1
* State 1
< S^2 > = 1.301258973280780E-002
E = -263.250818721907
Variance = 1.15766478153878
PT norm = 0.193596898683102
PT2 = -0.198087050818730
rPT2 = -0.190931002813344
E+PT2 = -263.448905772725 +/- 4.281189377344303E-004
E+rPT2 = -263.441749724720 +/- 4.126528097983551E-004
-----
Energy components
=================
State 1
---------
Vnn = 208.270293020158
Ven = -1030.50542447911
Vee = 295.941166991259
Vecp = 0.000000000000000E+000
T = 263.043145745790
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2314 -263.53647071
-0.2761 -263.53393480
-0.3216 -263.52832988
-0.3699 -263.52093814
-0.4134 -263.51626006
-0.4522 -263.51179697
-0.4821 -263.50937617
=========== ===================
* Number of unique alpha determinants 4051
* Number of unique beta determinants 4050
.. >>>>> [ RES MEM : 13.470348 GB ] [ VIRT MEM : 37.701214 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 332.300132 s ] [ CPU TIME: 6752.405223 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) 0.3925250470638275E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -263.2508286943 0.013017 0.113E-01
2 -263.3000493994 0.009285 0.306E-03
3 -263.3012067414 0.009594 0.451E-04
4 -263.3013023516 0.009601 0.101E-04
5 -263.3013214126 0.009647 0.115E-05
6 -263.3013252390 0.009661 0.134E-06
7 -263.3013258030 0.009664 0.183E-07
8 -263.3013258806 0.009664 0.238E-08
9 -263.3013258906 0.009664 0.317E-09
10 -263.3013258919 0.009664 0.383E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 13.496269 GB ] [ VIRT MEM : 37.820335 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 332.881474 s ] [ CPU TIME: 6794.116822 s ] <<<<< ..
.. >>>>> [ RES MEM : 13.486290 GB ] [ VIRT MEM : 37.806465 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 332.883143 s ] [ CPU TIME: 6794.237064 s ] <<<<< ..
* Energy of state 1 -263.3013258919127
* S^2 of state 1 0.9663974123904750E-02
* Saved determinants 20480
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.490841 GB ] [ VIRT MEM : 37.806465 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 335.037022 s ] [ CPU TIME: 6846.372608 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 13.490841 GB ] [ VIRT MEM : 37.806465 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 335.037459 s ] [ CPU TIME: 6846.404189 s ] <<<<< ..
* Number of selectors 20480
* Number of comb teeth 100
* pt2_n_tasks_max 3
* PT2 Energy denominator -263.3013258919127
.. >>>>> [ RES MEM : 13.479774 GB ] [ VIRT MEM : 37.797184 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 337.694496 s ] [ CPU TIME: 6882.994300 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 13.479774 GB ] [ VIRT MEM : 37.797184 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 337.694832 s ] [ CPU TIME: 6882.994584 s ] <<<<< ..
* Number of selectors 20480
* Number of comb teeth 100
* pt2_n_tasks_max 3
* Number of tasks 21214
* Number of fragmented tasks 367
* Number of threads for PT2 72
* Memory (Gb) 0.2277225911617279
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.4641109745 0.184E-02 1.0383456135 0.0281131277 11.1625
6 -263.4634745798 0.830E-03 1.0287895937 0.0281090255 13.4774
8 -263.4633706978 0.578E-03 1.0291895942 0.0280741168 15.6174
11 -263.4633163228 0.397E-03 1.0295412115 0.0280547914 17.5201
12 -263.4634689608 0.394E-03 1.0307300239 0.0280764969 19.6022
15 -263.4635549437 0.338E-03 1.0322390482 0.0280744482 22.2998
19 -263.4635230048 0.335E-03 1.0327085321 0.0280595231 24.1341
20 -263.4635334490 0.286E-03 1.0325963949 0.0280647813 25.1441
24 -263.4636717953 0.220E-03 1.0335589478 0.0280841056 27.8677
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.693253 GB ] [ VIRT MEM : 37.981728 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 376.112789 s ] [ CPU TIME: 9021.165603 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 13.693253 GB ] [ VIRT MEM : 37.981728 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 376.113139 s ] [ CPU TIME: 9021.165902 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 0.8000246928105832
Summary at N_det = 20480
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.30132589
# PT2 -0.16227007 0.00019699
# rPT2 -0.15783875 0.00019161
#
# E+PT2 -263.46359596 0.00019699
# E+rPT2 -263.45916464 0.00019161
# ============ =============================
N_det = 20480
N_states = 1
* State 1
< S^2 > = 9.663974123904750E-003
E = -263.301325891913
Variance = 1.03285077849183
PT norm = 0.167555859805988
PT2 = -0.162270066691374
rPT2 = -0.157838749150963
E+PT2 = -263.463595958604 +/- 1.969872130255346E-004
E+rPT2 = -263.459164641064 +/- 1.916078296918411E-004
-----
Energy components
=================
State 1
---------
Vnn = 208.270293020158
Ven = -1030.48622111951
Vee = 295.863440011441
Vecp = 0.000000000000000E+000
T = 263.051162195997
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1909 -263.54222784
-0.2314 -263.53933221
-0.2761 -263.53675410
-0.3216 -263.53233179
-0.3699 -263.52633194
-0.4134 -263.52200783
-0.4522 -263.51790327
=========== ===================
* Number of unique alpha determinants 7669
* Number of unique beta determinants 7669
.. >>>>> [ RES MEM : 13.695389 GB ] [ VIRT MEM : 37.981728 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 381.626808 s ] [ CPU TIME: 9101.729567 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) 0.7710128277540207E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -263.3013286707 0.009662 0.815E-02
2 -263.3384720769 0.006363 0.287E-03
3 -263.3393841554 0.006533 0.584E-04
4 -263.3394739747 0.006515 0.762E-05
5 -263.3394911489 0.006517 0.610E-06
6 -263.3394937860 0.006517 0.885E-07
7 -263.3394941789 0.006518 0.148E-07
8 -263.3394942443 0.006518 0.236E-08
9 -263.3394942546 0.006518 0.373E-09
10 -263.3394942562 0.006518 0.541E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 13.738712 GB ] [ VIRT MEM : 38.026596 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 383.261769 s ] [ CPU TIME: 9219.153124 s ] <<<<< ..
.. >>>>> [ RES MEM : 13.718651 GB ] [ VIRT MEM : 37.998756 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 383.264808 s ] [ CPU TIME: 9219.371679 s ] <<<<< ..
* Energy of state 1 -263.3394942562198
* S^2 of state 1 0.6518261065154363E-02
* Saved determinants 40960
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.707825 GB ] [ VIRT MEM : 37.984020 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 385.599914 s ] [ CPU TIME: 9278.571748 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 13.707825 GB ] [ VIRT MEM : 37.984020 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 385.600412 s ] [ CPU TIME: 9278.607781 s ] <<<<< ..
* Number of selectors 40960
* Number of comb teeth 100
* pt2_n_tasks_max 5
* PT2 Energy denominator -263.3394942562198
.. >>>>> [ RES MEM : 13.707260 GB ] [ VIRT MEM : 37.984020 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 388.260175 s ] [ CPU TIME: 9315.408562 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 13.707260 GB ] [ VIRT MEM : 37.984020 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 388.260555 s ] [ CPU TIME: 9315.408887 s ] <<<<< ..
* Number of selectors 40960
* Number of comb teeth 100
* pt2_n_tasks_max 5
* Number of tasks 47818
* Number of fragmented tasks 5748
* Number of threads for PT2 72
* Memory (Gb) 0.4496032416820526
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.4766511029 0.112E-02 0.9463549882 0.0216187513 13.7699
4 -263.4772780014 0.112E-02 0.9491939817 0.0217315535 14.8007
5 -263.4770572625 0.897E-03 0.9466637952 0.0217161104 15.8163
6 -263.4765216890 0.910E-03 0.9426713827 0.0216426150 18.0735
7 -263.4766367094 0.789E-03 0.9418557375 0.0216893442 19.3443
8 -263.4765376245 0.691E-03 0.9399942682 0.0216934280 20.8053
9 -263.4767477205 0.666E-03 0.9430518204 0.0216971665 23.0567
11 -263.4769916025 0.592E-03 0.9444692376 0.0217427785 25.9552
14 -263.4767400129 0.530E-03 0.9442061882 0.0216782089 29.0857
15 -263.4766970922 0.494E-03 0.9434869054 0.0216778493 30.1923
18 -263.4767083911 0.395E-03 0.9438949703 0.0216716107 31.3252
19 -263.4768388713 0.363E-03 0.9453305633 0.0216823004 33.7966
20 -263.4767888019 0.348E-03 0.9446668532 0.0216805070 34.9412
23 -263.4768957359 0.292E-03 0.9452926643 0.0216991097 36.6553
24 -263.4769227629 0.281E-03 0.9452511473 0.0217069316 38.8734
27 -263.4768294404 0.289E-03 0.9444856830 0.0216956412 40.5373
28 -263.4768974381 0.299E-03 0.9456006058 0.0216953337 42.0343
29 -263.4768274420 0.297E-03 0.9450479406 0.0216860789 43.4452
31 -263.4767605406 0.234E-03 0.9443965289 0.0216797396 45.4232
32 -263.4767371058 0.234E-03 0.9440942766 0.0216782155 46.5242
34 -263.4767029926 0.201E-03 0.9438895913 0.0216730924 48.5104
35 -263.4767203248 0.195E-03 0.9442105572 0.0216720813 49.7525
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 14.059193 GB ] [ VIRT MEM : 38.287285 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 447.378443 s ] [ CPU TIME: 12981.552729 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 14.059193 GB ] [ VIRT MEM : 38.287285 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 447.378826 s ] [ CPU TIME: 12981.553058 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 0.8329280180029496
Summary at N_det = 40960
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.33949426
# PT2 -0.13722607 0.00019499
# rPT2 -0.13431518 0.00019085
#
# E+PT2 -263.47672032 0.00019499
# E+rPT2 -263.47380944 0.00019085
# ============ =============================
N_det = 40960
N_states = 1
* State 1
< S^2 > = 6.518261065154363E-003
E = -263.339494256220
Variance = 0.944210557197832
PT norm = 0.147214405718471
PT2 = -0.137226068572046
rPT2 = -0.134315179097399
E+PT2 = -263.476720324792 +/- 1.949876862102656E-004
E+rPT2 = -263.473809435317 +/- 1.908515362106227E-004
-----
Energy components
=================
State 1
---------
Vnn = 208.270293020158
Ven = -1030.48874408781
Vee = 295.809540940444
Vecp = 0.000000000000000E+000
T = 263.069415870988
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1578 -263.55742847
-0.1909 -263.54900604
-0.2314 -263.54430753
-0.2761 -263.54093172
-0.3216 -263.53670798
-0.3699 -263.53134374
-0.4134 -263.52724026
=========== ===================
* Number of unique alpha determinants 14743
* Number of unique beta determinants 14726
.. >>>>> [ RES MEM : 14.066536 GB ] [ VIRT MEM : 38.287285 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 453.220772 s ] [ CPU TIME: 13085.941002 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) 0.1523202657699585
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -263.3394948007 0.006518 0.550E-02
2 -263.3663683359 0.004439 0.273E-03
3 -263.3671120897 0.004560 0.602E-04
4 -263.3672024965 0.004562 0.543E-05
5 -263.3672178572 0.004558 0.433E-06
6 -263.3672198731 0.004558 0.669E-07
7 -263.3672201806 0.004559 0.120E-07
8 -263.3672202375 0.004559 0.208E-08
9 -263.3672202473 0.004559 0.343E-09
10 -263.3672202489 0.004559 0.564E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 14.149048 GB ] [ VIRT MEM : 38.386013 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 458.002340 s ] [ CPU TIME: 13429.339666 s ] <<<<< ..
.. >>>>> [ RES MEM : 14.108944 GB ] [ VIRT MEM : 38.330341 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 458.007637 s ] [ CPU TIME: 13429.720639 s ] <<<<< ..
* Energy of state 1 -263.3672202488697
* S^2 of state 1 0.4559470541293962E-02
* Saved determinants 81920
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 14.078419 GB ] [ VIRT MEM : 38.295143 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 461.189221 s ] [ CPU TIME: 13501.756403 s ] <<<<< ..
* Number of generators 81920
.. >>>>> [ RES MEM : 14.078419 GB ] [ VIRT MEM : 38.295143 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 461.189801 s ] [ CPU TIME: 13501.798623 s ] <<<<< ..
* Number of selectors 81920
* Number of comb teeth 100
* pt2_n_tasks_max 9
* PT2 Energy denominator -263.3672202488697
.. >>>>> [ RES MEM : 14.088387 GB ] [ VIRT MEM : 38.304932 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 463.864906 s ] [ CPU TIME: 13539.588414 s ] <<<<< ..
* Number of generators 81920
.. >>>>> [ RES MEM : 14.088387 GB ] [ VIRT MEM : 38.304932 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 463.865400 s ] [ CPU TIME: 13539.588853 s ] <<<<< ..
* Number of selectors 81920
* Number of comb teeth 100
* pt2_n_tasks_max 9
* Number of tasks 98586
* Number of fragmented tasks 7157
* Number of threads for PT2 72
* Memory (Gb) 0.8933645427227020
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.4893221573 0.868E-03 0.8936629395 0.0178155601 21.0567
4 -263.4888402382 0.787E-03 0.8879519557 0.0177756924 24.2306
5 -263.4887041951 0.562E-03 0.8861934695 0.0177730713 26.5026
6 -263.4881549390 0.847E-03 0.8831518208 0.0176800959 28.9854
7 -263.4886152697 0.830E-03 0.8885179654 0.0177113583 32.3256
8 -263.4884833637 0.727E-03 0.8865002268 0.0177075164 34.1681
9 -263.4884046190 0.657E-03 0.8856847222 0.0176997351 36.6816
11 -263.4884894037 0.572E-03 0.8862907443 0.0177078359 39.0189
12 -263.4883163956 0.566E-03 0.8852348152 0.0176793029 40.8017
14 -263.4879449385 0.565E-03 0.8815864296 0.0176392858 43.8356
15 -263.4878310308 0.549E-03 0.8813550138 0.0176142565 46.0735
17 -263.4878578482 0.513E-03 0.8818649667 0.0176112897 47.6077
18 -263.4877546873 0.494E-03 0.8807685638 0.0176033443 48.6310
19 -263.4875049758 0.531E-03 0.8783218827 0.0175765393 51.7196
20 -263.4873078191 0.542E-03 0.8762946896 0.0175570264 53.1000
22 -263.4872787491 0.506E-03 0.8755328528 0.0175608108 56.0699
23 -263.4873245813 0.474E-03 0.8751185836 0.0175793240 58.2381
26 -263.4873747779 0.427E-03 0.8759059657 0.0175812465 59.8230
27 -263.4873565892 0.411E-03 0.8755558038 0.0175821417 61.8767
28 -263.4873457076 0.396E-03 0.8755148079 0.0175802538 63.3799
29 -263.4872784629 0.358E-03 0.8754631184 0.0175635442 66.9227
30 -263.4873531897 0.354E-03 0.8759698401 0.0175747396 69.4391
32 -263.4872905617 0.344E-03 0.8753394884 0.0175682952 71.3897
34 -263.4872072711 0.323E-03 0.8744633331 0.0175615191 74.6286
35 -263.4871371311 0.321E-03 0.8737538543 0.0175545359 76.4265
36 -263.4871389013 0.322E-03 0.8739759276 0.0175505114 77.5739
39 -263.4871038085 0.307E-03 0.8739333818 0.0175416282 79.5826
41 -263.4871392316 0.285E-03 0.8748061371 0.0175372400 82.6802
42 -263.4872143006 0.278E-03 0.8751029343 0.0175510245 85.8448
45 -263.4872076919 0.260E-03 0.8749983158 0.0175499000 86.9284
47 -263.4870639832 0.267E-03 0.8737786357 0.0175324936 90.1330
49 -263.4871156740 0.259E-03 0.8741434295 0.0175400853 91.6454
50 -263.4871205236 0.241E-03 0.8743107808 0.0175384224 93.3098
51 -263.4871495028 0.238E-03 0.8744643139 0.0175431728 94.7539
54 -263.4871583254 0.208E-03 0.8744081130 0.0175464617 98.5520
60 -263.4872355287 0.189E-03 0.8750180308 0.0175564098 100.9553
62 -263.4871891467 0.186E-03 0.8746435746 0.0175506554 102.3094
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 14.806057 GB ] [ VIRT MEM : 38.915318 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 574.668623 s ] [ CPU TIME: 20899.706541 s ] <<<<< ..
* Number of generators 81920
.. >>>>> [ RES MEM : 14.806057 GB ] [ VIRT MEM : 38.915318 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 574.669112 s ] [ CPU TIME: 20899.706975 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 0.8553815521266663
Summary at N_det = 81920
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.36722025
# PT2 -0.11996890 0.00018568
# rPT2 -0.11789968 0.00018248
#
# E+PT2 -263.48718915 0.00018568
# E+rPT2 -263.48511993 0.00018248
# ============ =============================
N_det = 81920
N_states = 1
* State 1
< S^2 > = 4.559470541293962E-003
E = -263.367220248870
Variance = 0.874643574595314
PT norm = 0.132478886572752
PT2 = -0.119968897790196
rPT2 = -0.117899681116616
E+PT2 = -263.487189146660 +/- 1.856785612727247E-004
E+rPT2 = -263.485119929986 +/- 1.824759880892662E-004
-----
Energy components
=================
State 1
---------
Vnn = 208.270293020158
Ven = -1030.48091679061
Vee = 295.755827173826
Vecp = 0.000000000000000E+000
T = 263.087576347760
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1343 -263.56635437
-0.1578 -263.56126731
-0.1909 -263.55379188
-0.2314 -263.54860948
-0.2761 -263.54481945
-0.3216 -263.54066906
-0.3699 -263.53568749
=========== ===================
* Number of unique beta determinants 27989
* Number of unique alpha determinants 28244
.. >>>>> [ RES MEM : 14.821243 GB ] [ VIRT MEM : 38.918285 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 587.423753 s ] [ CPU TIME: 21097.261285 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) 0.3008468933403492
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -263.3672203289 0.004560 0.358E-02
2 -263.3860330606 0.003152 0.211E-03
3 -263.3865871996 0.003196 0.476E-04
4 -263.3866637096 0.003189 0.473E-05
5 -263.3866782957 0.003172 0.452E-06
6 -263.3866806454 0.003171 0.929E-07
7 -263.3866811355 0.003172 0.205E-07
8 -263.3866812368 0.003173 0.339E-08
9 -263.3866812521 0.003173 0.483E-09
10 -263.3866812543 0.003173 0.702E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 15.012489 GB ] [ VIRT MEM : 39.141953 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 668.852700 s ] [ CPU TIME: 22327.695976 s ] <<<<< ..
.. >>>>> [ RES MEM : 14.932083 GB ] [ VIRT MEM : 39.031105 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 668.863471 s ] [ CPU TIME: 22328.469999 s ] <<<<< ..
* Energy of state 1 -263.3866812543179
* S^2 of state 1 0.3172996105977212E-02
* Saved determinants 163840
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 14.861843 GB ] [ VIRT MEM : 38.957371 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 673.067058 s ] [ CPU TIME: 22415.548764 s ] <<<<< ..
* Number of generators 163837
.. >>>>> [ RES MEM : 14.861843 GB ] [ VIRT MEM : 38.957371 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 673.067842 s ] [ CPU TIME: 22415.606023 s ] <<<<< ..
* Number of selectors 163837
* Number of comb teeth 100
* pt2_n_tasks_max 17
* PT2 Energy denominator -263.3866812543179
.. >>>>> [ RES MEM : 14.883381 GB ] [ VIRT MEM : 38.977398 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 676.162341 s ] [ CPU TIME: 22460.405194 s ] <<<<< ..
* Number of generators 163837
.. >>>>> [ RES MEM : 14.883381 GB ] [ VIRT MEM : 38.977398 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 676.163061 s ] [ CPU TIME: 22460.405840 s ] <<<<< ..
* Number of selectors 163837
* Number of comb teeth 100
* pt2_n_tasks_max 17
* Number of tasks 194642
* Number of fragmented tasks 8457
* Number of threads for PT2 72
* Memory (Gb) 1.780887063555419
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.4970423998 0.119E-02 0.8407995205 0.0152137274 38.2577
4 -263.4967042951 0.108E-02 0.8398564793 0.0151367756 44.4363
6 -263.4958550775 0.830E-03 0.8292946875 0.0150832548 48.9187
7 -263.4957334741 0.645E-03 0.8280857574 0.0150713785 51.0368
8 -263.4954605029 0.654E-03 0.8257450257 0.0150383511 56.8206
9 -263.4955663151 0.524E-03 0.8274373552 0.0150344376 62.1282
11 -263.4953226735 0.466E-03 0.8267285961 0.0149829911 63.6612
12 -263.4951611059 0.456E-03 0.8248131626 0.0149702616 67.6592
13 -263.4950027203 0.448E-03 0.8226782152 0.0149646726 70.7475
14 -263.4949897749 0.415E-03 0.8222278044 0.0149669186 74.0992
15 -263.4947981658 0.462E-03 0.8196983700 0.0149584580 78.4062
17 -263.4949303218 0.427E-03 0.8213674444 0.0149646115 80.3142
19 -263.4950103731 0.414E-03 0.8221671773 0.0149748024 84.3132
20 -263.4949606673 0.396E-03 0.8221876671 0.0149618888 89.1522
21 -263.4949929955 0.377E-03 0.8222933676 0.0149682097 91.1782
23 -263.4946840166 0.389E-03 0.8199305293 0.0149255095 93.7598
24 -263.4946854182 0.373E-03 0.8198483554 0.0149272910 96.0232
25 -263.4945589689 0.397E-03 0.8192489779 0.0149028016 100.0832
26 -263.4945797985 0.381E-03 0.8192800789 0.0149074087 101.4772
27 -263.4946608214 0.376E-03 0.8197917060 0.0149195277 105.1144
28 -263.4947094465 0.355E-03 0.8199033888 0.0149289001 111.0372
30 -263.4947227014 0.332E-03 0.8201528248 0.0149291925 114.3862
31 -263.4946695238 0.319E-03 0.8196566445 0.0149229819 115.3942
32 -263.4946258489 0.312E-03 0.8194593631 0.0149144466 119.5332
35 -263.4945472894 0.300E-03 0.8185724509 0.0149086039 126.5992
38 -263.4946117209 0.302E-03 0.8188662449 0.0149206088 128.6523
40 -263.4947234884 0.299E-03 0.8199671042 0.0149316663 129.7665
41 -263.4947019495 0.294E-03 0.8200026933 0.0149253033 133.9762
43 -263.4947264727 0.283E-03 0.8202883828 0.0149264106 139.9642
45 -263.4947186905 0.270E-03 0.8203236606 0.0149237504 143.3239
47 -263.4948578985 0.245E-03 0.8215317979 0.0149415770 146.4442
48 -263.4948412493 0.241E-03 0.8213790140 0.0149394140 148.3762
51 -263.4947901904 0.235E-03 0.8211526878 0.0149296764 152.6043
52 -263.4947538473 0.233E-03 0.8208892213 0.0149243768 156.1553
54 -263.4947894457 0.230E-03 0.8209126303 0.0149327911 157.5122
56 -263.4948257096 0.223E-03 0.8213139009 0.0149360091 158.9258
58 -263.4948258902 0.218E-03 0.8214674169 0.0149334225 164.6076
62 -263.4949715567 0.221E-03 0.8230960788 0.0149455747 168.2342
63 -263.4950284435 0.214E-03 0.8236426793 0.0149509615 169.8402
65 -263.4950279663 0.208E-03 0.8236537077 0.0149507289 171.9083
67 -263.4950533640 0.208E-03 0.8239587445 0.0149522647 174.7638
73 -263.4950388128 0.207E-03 0.8239455375 0.0149485185 179.8365
76 -263.4950567353 0.197E-03 0.8243003432 0.0149482195 182.3674
77 -263.4950427489 0.194E-03 0.8241836340 0.0149463774 184.3515
78 -263.4950255098 0.193E-03 0.8239851870 0.0149449765 187.6747
80 -263.4949677760 0.194E-03 0.8235238787 0.0149370511 188.8594
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 15.376751 GB ] [ VIRT MEM : 39.177303 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 874.374989 s ] [ CPU TIME: 36038.505598 s ] <<<<< ..
* Number of generators 163837
.. >>>>> [ RES MEM : 15.376751 GB ] [ VIRT MEM : 39.177303 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 874.375661 s ] [ CPU TIME: 36038.506214 s ] <<<<< ..
* Number of selectors 163837
* 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 0.8704321772634778
Summary at N_det = 163840
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.38668125
# PT2 -0.10829400 0.00019196
# rPT2 -0.10670013 0.00018913
#
# E+PT2 -263.49497526 0.00019196
# E+rPT2 -263.49338138 0.00018913
# ============ =============================
N_det = 163840
N_states = 1
* State 1
< S^2 > = 3.172996105977212E-003
E = -263.386681254318
Variance = 0.823609147083616
PT norm = 0.122220582424997
PT2 = -0.108294003389209
rPT2 = -0.106700130626942
E+PT2 = -263.494975257707 +/- 1.919563560278563E-004
E+rPT2 = -263.493381384945 +/- 1.891311395076290E-004
-----
Energy components
=================
State 1
---------
Vnn = 208.270293020158
Ven = -1030.47124556771
Vee = 295.714350008645
Vecp = 0.000000000000000E+000
T = 263.099921284592
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1179 -263.57208975
-0.1343 -263.56872171
-0.1578 -263.56404190
-0.1909 -263.55723781
-0.2314 -263.55199027
-0.2761 -263.54803680
-0.3216 -263.54396829
=========== ===================
* Number of unique beta determinants 53059
* Number of unique alpha determinants 53538
.. >>>>> [ RES MEM : 15.435204 GB ] [ VIRT MEM : 39.208076 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 890.463147 s ] [ CPU TIME: 36463.642067 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) 0.5928544513881207
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -263.3866812998 0.003173 0.216E-02
2 -263.3988696710 0.002525 0.141E-03
3 -263.3992614105 0.002588 0.327E-04
4 -263.3993191558 0.002595 0.437E-05
5 -263.3993327213 0.002581 0.481E-06
6 -263.3993353091 0.002580 0.109E-06
7 -263.3993359192 0.002582 0.260E-07
8 -263.3993360528 0.002583 0.455E-08
9 -263.3993360741 0.002583 0.736E-09
10 -263.3993360776 0.002583 0.135E-09
11 -263.3993360782 0.002583 0.265E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 15.600380 GB ] [ VIRT MEM : 39.417084 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1014.802093 s ] [ CPU TIME: 40251.673998 s ] <<<<< ..
.. >>>>> [ RES MEM : 15.278275 GB ] [ VIRT MEM : 39.049397 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1014.842578 s ] [ CPU TIME: 40254.583391 s ] <<<<< ..
* Energy of state 1 -263.3993360781795
* S^2 of state 1 0.2582854070326105E-02
* Saved determinants 327680
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 15.280785 GB ] [ VIRT MEM : 39.049397 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1021.799372 s ] [ CPU TIME: 40366.261967 s ] <<<<< ..
* Number of generators 327670
.. >>>>> [ RES MEM : 15.280785 GB ] [ VIRT MEM : 39.049397 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1021.800547 s ] [ CPU TIME: 40366.346659 s ] <<<<< ..
* Number of selectors 327670
* Number of comb teeth 100
* pt2_n_tasks_max 33
* PT2 Energy denominator -263.3993360781795
.. >>>>> [ RES MEM : 15.286388 GB ] [ VIRT MEM : 39.047455 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1024.965273 s ] [ CPU TIME: 40413.497553 s ] <<<<< ..
* Number of generators 327670
.. >>>>> [ RES MEM : 15.286388 GB ] [ VIRT MEM : 39.047455 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1024.966308 s ] [ CPU TIME: 40413.498525 s ] <<<<< ..
* Number of selectors 327670
* Number of comb teeth 100
* pt2_n_tasks_max 33
* Number of tasks 377414
* Number of fragmented tasks 9440
* Number of threads for PT2 72
* Memory (Gb) 3.555932078137994
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.4992233476 0.611E-03 0.7810014307 0.0132329929 72.3744
4 -263.4987301794 0.631E-03 0.7776830191 0.0131523704 74.2893
5 -263.4990740812 0.601E-03 0.7821360573 0.0131731495 82.4254
6 -263.4992633659 0.541E-03 0.7827711769 0.0132172100 96.7864
7 -263.4997519524 0.679E-03 0.7879150748 0.0132702192 98.6346
8 -263.5001808917 0.798E-03 0.7907184283 0.0133391599 106.0126
9 -263.4996914433 0.856E-03 0.7861946568 0.0132822725 113.7745
11 -263.4992359649 0.681E-03 0.7820153284 0.0132301840 115.3974
12 -263.4992291418 0.620E-03 0.7812891625 0.0132381145 119.4192
13 -263.4990351359 0.603E-03 0.7790495777 0.0132228977 127.1094
15 -263.4993709869 0.564E-03 0.7805308734 0.0132861314 130.7415
17 -263.4992110185 0.531E-03 0.7787695269 0.0132740277 136.7984
18 -263.4993828399 0.530E-03 0.7805669989 0.0132917200 139.6204
19 -263.4994227220 0.494E-03 0.7805849841 0.0133009783 149.3708
20 -263.4995063047 0.476E-03 0.7818747987 0.0133027401 158.1304
22 -263.4995664274 0.434E-03 0.7821134862 0.0133181731 165.6274
24 -263.4995173987 0.400E-03 0.7816799717 0.0133127626 170.1164
27 -263.4996686935 0.391E-03 0.7830521645 0.0133296065 185.4484
29 -263.4998069720 0.380E-03 0.7832613407 0.0133645888 197.1429
30 -263.4999783031 0.385E-03 0.7853130383 0.0133761725 198.1859
32 -263.4998377211 0.351E-03 0.7843968624 0.0133532984 201.9034
34 -263.4997895359 0.366E-03 0.7841255129 0.0133448368 206.4724
36 -263.4998497137 0.378E-03 0.7846294894 0.0133524801 214.6844
38 -263.4998911469 0.372E-03 0.7846836671 0.0133613012 225.8550
39 -263.5000356622 0.390E-03 0.7859174519 0.0133792848 227.2145
42 -263.5001119509 0.377E-03 0.7865925079 0.0133880752 237.6664
45 -263.5001957627 0.374E-03 0.7874846333 0.0133958891 239.3034
46 -263.5001528199 0.368E-03 0.7871362716 0.0133900587 245.2424
49 -263.5001791274 0.331E-03 0.7870655107 0.0133980464 253.8294
51 -263.5002003292 0.332E-03 0.7875048840 0.0133962066 259.8764
53 -263.5001800636 0.327E-03 0.7872595079 0.0133953711 262.4971
56 -263.5001323991 0.313E-03 0.7867608011 0.0133912090 267.2874
58 -263.5001213234 0.288E-03 0.7868687546 0.0133864796 277.3316
61 -263.5003053529 0.304E-03 0.7886548707 0.0134056089 278.3405
62 -263.5003579947 0.286E-03 0.7891355870 0.0134112016 287.1174
68 -263.5004501155 0.275E-03 0.7900188508 0.0134208824 290.0030
69 -263.5004400366 0.271E-03 0.7900365496 0.0134183591 305.2952
75 -263.5005845504 0.255E-03 0.7913301762 0.0134350194 311.7958
78 -263.5005614289 0.245E-03 0.7909152204 0.0134352371 314.4250
80 -263.5005413066 0.240E-03 0.7907332977 0.0134328607 321.0545
81 -263.5005187407 0.238E-03 0.7905569176 0.0134297405 323.4944
84 -263.5005067878 0.228E-03 0.7904891184 0.0134275997 331.7454
89 -263.5004465570 0.219E-03 0.7899354995 0.0134210178 336.2042
91 -263.5004946991 0.221E-03 0.7903484460 0.0134266640 339.9789
92 -263.5004600338 0.221E-03 0.7899519072 0.0134238153 341.6644
97 -263.5004250850 0.217E-03 0.7897791574 0.0134179176 359.5606
107 -263.5004148096 0.197E-03 0.7895935601 0.0134175247 367.7574
108 -263.5003944306 0.197E-03 0.7894116127 0.0134150250 368.9854
112 -263.5004009080 0.192E-03 0.7894597901 0.0134162659 375.1856
114 -263.5004304011 0.190E-03 0.7896690185 0.0134203473 380.9696
115 -263.5004644071 0.188E-03 0.7899483182 0.0134243547 383.1608
120 -263.5004376679 0.181E-03 0.7895749763 0.0134230384 391.4245
123 -263.5004411122 0.177E-03 0.7896244317 0.0134234338 394.8256
124 -263.5004306985 0.176E-03 0.7895966930 0.0134213798 397.0277
127 -263.5004568437 0.177E-03 0.7898628232 0.0134240898 404.2927
129 -263.5004361717 0.175E-03 0.7896418208 0.0134222549 408.1304
134 -263.5004103644 0.170E-03 0.7894310804 0.0134189054 411.7772
135 -263.5004187211 0.169E-03 0.7894513616 0.0134205915 413.1282
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 16.227127 GB ] [ VIRT MEM : 39.593647 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1449.022271 s ] [ CPU TIME: 70100.143232 s ] <<<<< ..
* Number of generators 327670
.. >>>>> [ RES MEM : 16.227127 GB ] [ VIRT MEM : 39.593647 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1449.023324 s ] [ CPU TIME: 70100.144223 s ] <<<<< ..
* Number of selectors 327670
* 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 0.8797274754700719
Summary at N_det = 327680
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.39933608
# PT2 -0.10106723 0.00016846
# rPT2 -0.09972897 0.00016623
#
# E+PT2 -263.50040331 0.00016846
# E+rPT2 -263.49906505 0.00016623
# ============ =============================
N_det = 327680
N_states = 1
* State 1
< S^2 > = 2.582854070326105E-003
E = -263.399336078180
Variance = 0.789292116865741
PT norm = 0.115840475980164
PT2 = -0.101067231506145
rPT2 = -9.972896691587244E-002
E+PT2 = -263.500403309686 +/- 1.684613211375427E-004
E+rPT2 = -263.499065045095 +/- 1.662306691492651E-004
-----
Energy components
=================
State 1
---------
Vnn = 208.270293020158
Ven = -1030.46267154229
Vee = 295.685306104844
Vecp = 0.000000000000000E+000
T = 263.107736339106
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1067 -263.58037508
-0.1179 -263.57518834
-0.1343 -263.57114705
-0.1578 -263.56641656
-0.1909 -263.55993695
-0.2314 -263.55469384
-0.2761 -263.55067076
=========== ===================
* Number of unique beta determinants 103280
* Number of unique alpha determinants 102976
.. >>>>> [ RES MEM : 16.371532 GB ] [ VIRT MEM : 39.684853 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1481.561098 s ] [ CPU TIME: 71304.971011 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) 1.174370352178812
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -263.3993361118 0.002583 0.115E-02
2 -263.4064641722 0.002583 0.779E-04
3 -263.4067045413 0.002666 0.182E-04
4 -263.4067377890 0.002679 0.272E-05
5 -263.4067459666 0.002668 0.277E-06
6 -263.4067474972 0.002669 0.606E-07
7 -263.4067478445 0.002671 0.159E-07
8 -263.4067479300 0.002671 0.347E-08
9 -263.4067479470 0.002671 0.665E-09
10 -263.4067479502 0.002671 0.131E-09
11 -263.4067479509 0.002671 0.274E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 16.665337 GB ] [ VIRT MEM : 40.069149 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1712.791464 s ] [ CPU TIME: 83139.324841 s ] <<<<< ..
.. >>>>> [ RES MEM : 16.020859 GB ] [ VIRT MEM : 39.335251 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1712.880994 s ] [ CPU TIME: 83145.044633 s ] <<<<< ..
* Energy of state 1 -263.4067479508815
* S^2 of state 1 0.2671107115351376E-02
* Saved determinants 655360
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 15.894588 GB ] [ VIRT MEM : 39.203789 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1723.205711 s ] [ CPU TIME: 83308.782040 s ] <<<<< ..
* Number of generators 655338
.. >>>>> [ RES MEM : 15.894588 GB ] [ VIRT MEM : 39.203789 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1723.207637 s ] [ CPU TIME: 83308.920553 s ] <<<<< ..
* Number of selectors 655338
* Number of comb teeth 100
* pt2_n_tasks_max 66
* PT2 Energy denominator -263.4067479508815
.. >>>>> [ RES MEM : 16.021332 GB ] [ VIRT MEM : 39.317097 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1726.525643 s ] [ CPU TIME: 83361.801512 s ] <<<<< ..
* Number of generators 655338
.. >>>>> [ RES MEM : 16.021332 GB ] [ VIRT MEM : 39.317097 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1726.527423 s ] [ CPU TIME: 83361.803226 s ] <<<<< ..
* Number of selectors 655338
* Number of comb teeth 100
* pt2_n_tasks_max 66
* Number of tasks 751499
* Number of fragmented tasks 10133
* Number of threads for PT2 72
* Memory (Gb) 7.106058937534690
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.5011920179 0.651E-03 0.7370700699 0.0124504089 146.4669
4 -263.5011081709 0.474E-03 0.7383356328 0.0124077130 164.3681
5 -263.5015536179 0.656E-03 0.7453348350 0.0124102579 177.8209
6 -263.5022358324 0.917E-03 0.7503021339 0.0125119691 189.7249
7 -263.5023917667 0.788E-03 0.7528919268 0.0125080508 192.0232
8 -263.5027898062 0.758E-03 0.7560606165 0.0125618835 213.6299
9 -263.5025140735 0.658E-03 0.7545914869 0.0125127500 229.3544
13 -263.5024942459 0.541E-03 0.7545149686 0.0125127788 246.6839
14 -263.5026998189 0.542E-03 0.7567554130 0.0125311967 258.8949
15 -263.5029692415 0.564E-03 0.7588031661 0.0125668238 260.0039
17 -263.5029253063 0.497E-03 0.7590253290 0.0125523112 268.2442
18 -263.5026595907 0.540E-03 0.7568722457 0.0125160873 279.1849
19 -263.5029285035 0.556E-03 0.7594948807 0.0125439207 294.8922
20 -263.5029912474 0.531E-03 0.7602598980 0.0125471015 313.9249
24 -263.5029880150 0.474E-03 0.7611190553 0.0125343825 331.1069
26 -263.5030280967 0.450E-03 0.7615131438 0.0125386914 335.6259
27 -263.5030202885 0.433E-03 0.7611713905 0.0125419686 351.6079
28 -263.5030156069 0.401E-03 0.7607667431 0.0125485336 357.6789
29 -263.5031071289 0.398E-03 0.7617921207 0.0125571629 375.7109
30 -263.5031492476 0.368E-03 0.7623003073 0.0125600578 388.0129
32 -263.5031644753 0.362E-03 0.7625374087 0.0125599168 407.6419
38 -263.5032920157 0.290E-03 0.7638744246 0.0125727410 434.2889
40 -263.5032322172 0.296E-03 0.7637151033 0.0125607533 441.4307
42 -263.5032043429 0.291E-03 0.7638543321 0.0125519259 448.7449
44 -263.5032123495 0.280E-03 0.7637249079 0.0125555145 464.5619
47 -263.5032184452 0.271E-03 0.7641854784 0.0125504297 467.5469
49 -263.5031934390 0.261E-03 0.7638583945 0.0125492794 481.1060
50 -263.5033235608 0.260E-03 0.7650062015 0.0125648139 501.4789
58 -263.5035836184 0.225E-03 0.7672294780 0.0125982543 512.9652
59 -263.5035341988 0.219E-03 0.7668718238 0.0125909274 524.5354
60 -263.5034681650 0.225E-03 0.7662151596 0.0125840386 542.4230
62 -263.5036048491 0.238E-03 0.7676355102 0.0125970548 555.8538
69 -263.5036219858 0.224E-03 0.7675413051 0.0126020598 560.1829
74 -263.5036603083 0.224E-03 0.7679058435 0.0126059518 561.3139
75 -263.5036711580 0.222E-03 0.7679516529 0.0126077823 572.9829
78 -263.5037213500 0.216E-03 0.7685322613 0.0126115173 586.2019
83 -263.5036688744 0.214E-03 0.7677938774 0.0126089087 608.3569
86 -263.5036691193 0.204E-03 0.7677581701 0.0126095726 631.9369
93 -263.5036902870 0.197E-03 0.7677933685 0.0126135519 637.9539
97 -263.5036825950 0.186E-03 0.7676018989 0.0126142433 652.9629
98 -263.5036844093 0.184E-03 0.7675787390 0.0126150039 655.5183
100 -263.5036596458 0.181E-03 0.7673316123 0.0126121651 664.6752
104 -263.5036954822 0.171E-03 0.7679036410 0.0126125624 676.3968
107 -263.5036935217 0.166E-03 0.7678523765 0.0126129113 706.2501
120 -263.5036565054 0.169E-03 0.7675320326 0.0126088921 713.7208
123 -263.5036564558 0.164E-03 0.7674979439 0.0126093145 717.0208
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 16.790386 GB ] [ VIRT MEM : 39.413651 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2454.206222 s ] [ CPU TIME: 134865.142896 s ] <<<<< ..
* Number of generators 655338
.. >>>>> [ RES MEM : 16.790386 GB ] [ VIRT MEM : 39.413651 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2454.207918 s ] [ CPU TIME: 134865.144532 s ] <<<<< ..
* Number of selectors 655338
* 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 0.8850534491998068
Summary at N_det = 655360
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.40674795
# PT2 -0.09690850 0.00016435
# rPT2 -0.09570177 0.00016230
#
# E+PT2 -263.50365646 0.00016435
# E+rPT2 -263.50244972 0.00016230
# ============ =============================
N_det = 655360
N_states = 1
* State 1
< S^2 > = 2.671107115351376E-003
E = -263.406747950881
Variance = 0.767497943914792
PT norm = 0.112291204159171
PT2 = -9.690850492108173E-002
rPT2 = -9.570177118696208E-002
E+PT2 = -263.503656455803 +/- 1.643466426597654E-004
E+rPT2 = -263.502449722068 +/- 1.623001490321075E-004
-----
Energy components
=================
State 1
---------
Vnn = 208.270293020158
Ven = -1030.44898862805
Vee = 295.660761338192
Vecp = 0.000000000000000E+000
T = 263.111186318814
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0997 -263.58288276
-0.1067 -263.58123366
-0.1179 -263.57681455
-0.1343 -263.57275400
-0.1578 -263.56809299
-0.1909 -263.56187698
-0.2314 -263.55670635
=========== ===================
* Number of unique beta determinants 198243
* Number of unique alpha determinants 195816
.. >>>>> [ RES MEM : 16.416603 GB ] [ VIRT MEM : 39.079826 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2514.471291 s ] [ CPU TIME: 138409.644158 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) 2.324046418070793
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -263.4067479628 0.002671 0.580E-03
2 -263.4108012490 0.002916 0.391E-04
3 -263.4109306760 0.002991 0.892E-05
4 -263.4109468146 0.003003 0.125E-05
5 -263.4109506180 0.002996 0.120E-06
6 -263.4109512823 0.002996 0.233E-07
7 -263.4109514100 0.002997 0.568E-08
8 -263.4109514418 0.002998 0.137E-08
9 -263.4109514490 0.002998 0.290E-09
10 -263.4109514505 0.002998 0.592E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 17.400787 GB ] [ VIRT MEM : 40.293125 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3050.869750 s ] [ CPU TIME: 171942.873938 s ] <<<<< ..
.. >>>>> [ RES MEM : 16.170395 GB ] [ VIRT MEM : 38.826805 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3050.999553 s ] [ CPU TIME: 171948.042199 s ] <<<<< ..
* Energy of state 1 -263.4109514504688
* S^2 of state 1 0.2997693892967326E-02
* Saved determinants 1310720
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 15.943153 GB ] [ VIRT MEM : 38.599266 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3069.257997 s ] [ CPU TIME: 172217.831184 s ] <<<<< ..
* Number of generators 1310640
.. >>>>> [ RES MEM : 15.943153 GB ] [ VIRT MEM : 38.599266 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3069.261273 s ] [ CPU TIME: 172218.066703 s ] <<<<< ..
* Number of selectors 1310640
* Number of comb teeth 100
* pt2_n_tasks_max 132
* PT2 Energy denominator -263.4109514504688
.. >>>>> [ RES MEM : 16.157810 GB ] [ VIRT MEM : 38.785812 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3072.576269 s ] [ CPU TIME: 172285.736922 s ] <<<<< ..
* Number of generators 1310640
.. >>>>> [ RES MEM : 16.157810 GB ] [ VIRT MEM : 38.785812 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3072.579313 s ] [ CPU TIME: 172285.739901 s ] <<<<< ..
* Number of selectors 1310640
* Number of comb teeth 100
* pt2_n_tasks_max 132
* Number of tasks 1468385
* Number of fragmented tasks 10511
* Number of threads for PT2 72
* Memory (Gb) 14.20631173551083
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.5041144792 0.676E-03 0.7432689963 0.0120223206 290.9160
4 -263.5046717689 0.786E-03 0.7452820027 0.0121321668 349.9881
7 -263.5043212572 0.590E-03 0.7382392315 0.0121532124 386.0090
8 -263.5047910814 0.768E-03 0.7444157803 0.0121772457 408.2946
9 -263.5050812113 0.742E-03 0.7474090615 0.0122067812 440.5961
10 -263.5053655359 0.669E-03 0.7505874007 0.0122273858 472.0320
12 -263.5050108046 0.594E-03 0.7466140991 0.0121919178 477.6090
13 -263.5048801620 0.562E-03 0.7458658087 0.0121712459 484.6151
14 -263.5050068840 0.535E-03 0.7472245974 0.0121841515 503.4459
15 -263.5051192974 0.508E-03 0.7479420025 0.0122004228 540.4080
17 -263.5050920009 0.501E-03 0.7479445163 0.0121941622 583.8675
19 -263.5052652256 0.531E-03 0.7492777382 0.0122186837 607.2040
20 -263.5052763174 0.493E-03 0.7495955848 0.0122144686 653.8260
21 -263.5053974993 0.485E-03 0.7505840739 0.0122293224 655.1751
23 -263.5053222301 0.445E-03 0.7501523771 0.0122163003 691.8734
29 -263.5051835761 0.373E-03 0.7494242843 0.0121902495 751.8320
32 -263.5051116180 0.342E-03 0.7493522582 0.0121757607 755.6570
33 -263.5051047905 0.335E-03 0.7491507533 0.0121768947 818.5732
36 -263.5052461617 0.315E-03 0.7501845450 0.0121985079 841.2501
42 -263.5053551640 0.308E-03 0.7520283903 0.0121974156 935.8246
48 -263.5052463566 0.282E-03 0.7512140940 0.0121811221 999.2001
50 -263.5052591580 0.292E-03 0.7511650160 0.0121846300 1013.7602
55 -263.5052549615 0.273E-03 0.7511210834 0.0121831213 1046.0171
59 -263.5053036857 0.269E-03 0.7515846908 0.0121883291 1082.5236
61 -263.5052485463 0.265E-03 0.7509139686 0.0121840609 1098.6780
75 -263.5052916683 0.238E-03 0.7514389771 0.0121846045 1114.6531
77 -263.5053049532 0.238E-03 0.7516706305 0.0121843678 1133.4476
78 -263.5052544293 0.240E-03 0.7511542163 0.0121792793 1139.3971
79 -263.5052046122 0.242E-03 0.7506896418 0.0121737205 1140.4867
80 -263.5052051324 0.239E-03 0.7506779448 0.0121736719 1143.3671
81 -263.5052005555 0.226E-03 0.7505101167 0.0121749109 1150.2351
83 -263.5052204059 0.222E-03 0.7506676146 0.0121773433 1164.8934
84 -263.5052446090 0.220E-03 0.7507694920 0.0121816463 1197.8442
85 -263.5052571679 0.218E-03 0.7508298426 0.0121839166 1202.0176
92 -263.5052985637 0.212E-03 0.7511939579 0.0121875672 1245.3051
95 -263.5053082055 0.206E-03 0.7514487632 0.0121856346 1246.8802
96 -263.5053155789 0.204E-03 0.7515503213 0.0121860655 1255.8801
100 -263.5053036223 0.201E-03 0.7514459203 0.0121846076 1267.0442
101 -263.5053029731 0.204E-03 0.7514676994 0.0121846118 1273.6261
103 -263.5053260622 0.203E-03 0.7516627407 0.0121874530 1278.0388
104 -263.5053291046 0.201E-03 0.7516795914 0.0121878753 1298.7312
107 -263.5052841886 0.193E-03 0.7513041800 0.0121823646 1327.4091
111 -263.5052566272 0.190E-03 0.7510658920 0.0121789391 1347.7150
114 -263.5052526939 0.188E-03 0.7510874245 0.0121781301 1352.0691
115 -263.5052812152 0.188E-03 0.7513317757 0.0121814033 1382.3018
118 -263.5053616175 0.179E-03 0.7521212517 0.0121890552 1385.9616
120 -263.5053568898 0.176E-03 0.7521180389 0.0121879949 1393.3710
123 -263.5053689963 0.175E-03 0.7523650604 0.0121878611 1401.4790
124 -263.5054152575 0.172E-03 0.7529169213 0.0121908624 1411.1624
126 -263.5054003281 0.170E-03 0.7527847851 0.0121892126 1447.0726
128 -263.5054065419 0.167E-03 0.7529031728 0.0121888661 1472.0228
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 17.388035 GB ] [ VIRT MEM : 39.623848 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4558.379182 s ] [ CPU TIME: 277857.680312 s ] <<<<< ..
* Number of generators 1310640
.. >>>>> [ RES MEM : 17.388035 GB ] [ VIRT MEM : 39.623848 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4558.382356 s ] [ CPU TIME: 277857.683418 s ] <<<<< ..
* Number of selectors 1310640
* 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 0.8881424779070413
Summary at N_det = 1310720
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.41095145
# PT2 -0.09447313 0.00016535
# rPT2 -0.09333542 0.00016336
#
# E+PT2 -263.50542458 0.00016535
# E+rPT2 -263.50428687 0.00016336
# ============ =============================
N_det = 1310720
N_states = 1
* State 1
< S^2 > = 2.997693892967326E-003
E = -263.410951450469
Variance = 0.753176723018255
PT norm = 0.110405851349886
PT2 = -9.447312538674366E-002
rPT2 = -9.333541779053856E-002
E+PT2 = -263.505424575856 +/- 1.653479264013299E-004
E+rPT2 = -263.504286868259 +/- 1.633566977729399E-004
-----
Energy components
=================
State 1
---------
Vnn = 208.270293020158
Ven = -1030.44465445961
Vee = 295.648286266588
Vecp = 0.000000000000000E+000
T = 263.115123722393
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0957 -263.57674891
-0.0997 -263.58079243
-0.1067 -263.58075957
-0.1179 -263.57731431
-0.1343 -263.57356057
-0.1578 -263.56910498
-0.1909 -263.56316303
=========== ===================
* Number of unique beta determinants 368233
* Number of unique alpha determinants 371453
.. >>>>> [ RES MEM : 17.000488 GB ] [ VIRT MEM : 39.493305 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4699.884230 s ] [ CPU TIME: 287010.907020 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) 4.574016891419888
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -263.4109514528 0.002998 0.263E-03
2 -263.4130486247 0.003378 0.142E-04
3 -263.4131015737 0.003433 0.322E-05
4 -263.4131068197 0.003443 0.331E-06
5 -263.4131078349 0.003442 0.308E-07
6 -263.4131080172 0.003443 0.662E-08
7 -263.4131080531 0.003443 0.157E-08
8 -263.4131080619 0.003444 0.391E-09
9 -263.4131080640 0.003444 0.884E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 19.455547 GB ] [ VIRT MEM : 42.538605 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5876.497264 s ] [ CPU TIME: 365536.253766 s ] <<<<< ..
.. >>>>> [ RES MEM : 17.111820 GB ] [ VIRT MEM : 39.607441 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5876.764311 s ] [ CPU TIME: 365543.070417 s ] <<<<< ..
* Energy of state 1 -263.4131080640391
* S^2 of state 1 0.3443697397654761E-02
* Saved determinants 2621440
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 16.377678 GB ] [ VIRT MEM : 38.761612 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5913.457110 s ] [ CPU TIME: 366051.150866 s ] <<<<< ..
* Number of generators 2621141
.. >>>>> [ RES MEM : 16.377678 GB ] [ VIRT MEM : 38.761612 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5913.463613 s ] [ CPU TIME: 366051.618968 s ] <<<<< ..
* Number of selectors 2621141
* Number of comb teeth 100
* pt2_n_tasks_max 263
* PT2 Energy denominator -263.4131080640391
.. >>>>> [ RES MEM : 16.779633 GB ] [ VIRT MEM : 39.107159 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5918.013149 s ] [ CPU TIME: 366156.203715 s ] <<<<< ..
* Number of generators 2621141
.. >>>>> [ RES MEM : 16.779633 GB ] [ VIRT MEM : 39.107159 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5918.019116 s ] [ CPU TIME: 366156.209609 s ] <<<<< ..
* Number of selectors 2621141
* Number of comb teeth 100
* pt2_n_tasks_max 263
* Number of tasks 2889422
* Number of fragmented tasks 10673
* Number of threads for PT2 72
* Memory (Gb) 28.40677776586264
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.5053624029 0.106E-02 0.7315051141 0.0119504789 513.9051
4 -263.5052548632 0.693E-03 0.7317514144 0.0119129259 597.3253
5 -263.5058450371 0.830E-03 0.7392520522 0.0119432481 657.2272
6 -263.5053921457 0.923E-03 0.7327361111 0.0119364682 673.0631
7 -263.5049799317 0.839E-03 0.7311773848 0.0118504454 779.2251
8 -263.5052277575 0.728E-03 0.7334112593 0.0118818100 805.8115
9 -263.5051616495 0.654E-03 0.7309657123 0.0119086900 859.2911
11 -263.5054662790 0.572E-03 0.7334104528 0.0119481191 870.0094
12 -263.5054031920 0.525E-03 0.7322502440 0.0119506638 882.8450
13 -263.5050027145 0.632E-03 0.7288714014 0.0119007471 887.5543
14 -263.5053094686 0.663E-03 0.7319945115 0.0119287535 1032.2233
15 -263.5052787452 0.604E-03 0.7305700042 0.0119458421 1117.2430
20 -263.5056006395 0.535E-03 0.7350656761 0.0119634556 1190.1351
21 -263.5056944354 0.518E-03 0.7359986238 0.0119740618 1203.3121
22 -263.5056142714 0.498E-03 0.7354375868 0.0119617202 1243.7591
24 -263.5056354435 0.460E-03 0.7360058620 0.0119575936 1279.3265
25 -263.5056099799 0.442E-03 0.7356481844 0.0119562851 1301.3525
26 -263.5054887674 0.402E-03 0.7346034090 0.0119419027 1324.7049
27 -263.5055565287 0.393E-03 0.7356163944 0.0119439443 1407.1691
29 -263.5057540090 0.423E-03 0.7376561037 0.0119605974 1524.7413
32 -263.5061229082 0.444E-03 0.7413914858 0.0119984840 1609.7551
34 -263.5060233563 0.451E-03 0.7402685566 0.0119906451 1627.9896
35 -263.5060310289 0.438E-03 0.7403684918 0.0119906487 1642.7631
37 -263.5060390489 0.428E-03 0.7405976854 0.0119876575 1720.7892
41 -263.5062342602 0.435E-03 0.7421548795 0.0120140058 1732.5290
42 -263.5061307603 0.437E-03 0.7412439557 0.0120013741 1779.8591
43 -263.5061237718 0.430E-03 0.7412419505 0.0119994851 1798.4842
44 -263.5061215627 0.420E-03 0.7411401252 0.0120003410 1852.2724
48 -263.5063650994 0.402E-03 0.7433301487 0.0120286122 1916.0320
52 -263.5064133127 0.373E-03 0.7441883623 0.0120286822 1976.3623
54 -263.5064755814 0.375E-03 0.7448107916 0.0120351994 2030.8157
59 -263.5064866806 0.336E-03 0.7451205951 0.0120344696 2032.6189
60 -263.5066079702 0.352E-03 0.7463055055 0.0120472951 2039.9475
61 -263.5065739746 0.348E-03 0.7460907070 0.0120422877 2072.0271
62 -263.5065577802 0.330E-03 0.7458614442 0.0120417844 2188.9162
74 -263.5066831922 0.303E-03 0.7471622314 0.0120537113 2218.9282
76 -263.5066853395 0.290E-03 0.7472834101 0.0120519671 2239.6355
80 -263.5065430341 0.286E-03 0.7458748483 0.0120375160 2276.4145
81 -263.5065543311 0.282E-03 0.7460184228 0.0120383832 2284.7331
82 -263.5065221731 0.281E-03 0.7456756400 0.0120353225 2309.2281
83 -263.5065023587 0.267E-03 0.7455010615 0.0120330449 2343.5584
84 -263.5064965156 0.264E-03 0.7453565718 0.0120335458 2347.4334
86 -263.5064918234 0.258E-03 0.7453965545 0.0120319125 2377.2252
89 -263.5064849815 0.254E-03 0.7453329725 0.0120309259 2397.0563
91 -263.5064908545 0.243E-03 0.7454484319 0.0120303938 2398.4311
92 -263.5064807947 0.240E-03 0.7452993363 0.0120299861 2419.4772
93 -263.5064931632 0.238E-03 0.7454686261 0.0120305078 2432.7391
94 -263.5064697374 0.236E-03 0.7452227428 0.0120283645 2458.1807
95 -263.5064663487 0.234E-03 0.7452135927 0.0120276533 2473.2401
96 -263.5064691026 0.232E-03 0.7452401484 0.0120277046 2487.4841
97 -263.5064344980 0.233E-03 0.7448757022 0.0120245786 2497.1472
100 -263.5064500558 0.228E-03 0.7450511661 0.0120260410 2522.7574
104 -263.5064879010 0.222E-03 0.7454149483 0.0120303238 2575.0081
105 -263.5064515134 0.214E-03 0.7450819547 0.0120264301 2609.2041
109 -263.5064639520 0.207E-03 0.7452769349 0.0120272171 2616.0551
111 -263.5064535873 0.195E-03 0.7451911823 0.0120258610 2628.6774
113 -263.5064938518 0.194E-03 0.7455876731 0.0120304468 2639.6501
114 -263.5064946068 0.192E-03 0.7455871753 0.0120307025 2700.0653
119 -263.5066068771 0.192E-03 0.7468194390 0.0120401889 2708.8281
120 -263.5065945433 0.191E-03 0.7467437923 0.0120383773 2735.8915
123 -263.5065719324 0.190E-03 0.7464547476 0.0120371880 2782.2091
125 -263.5065615925 0.188E-03 0.7463332178 0.0120363459 2803.7949
126 -263.5065670978 0.186E-03 0.7463593888 0.0120373303 2835.7098
127 -263.5065472405 0.187E-03 0.7462387420 0.0120343544 2845.4298
128 -263.5065523943 0.186E-03 0.7463114670 0.0120345740 2869.3179
131 -263.5065406561 0.182E-03 0.7462468968 0.0120327917 2870.7636
134 -263.5065676895 0.182E-03 0.7465422922 0.0120350599 2883.5900
135 -263.5065786550 0.178E-03 0.7466232124 0.0120363325 2923.9373
136 -263.5066117448 0.180E-03 0.7469347715 0.0120399547 2928.9941
137 -263.5066070718 0.179E-03 0.7468590129 0.0120398015 2937.1782
139 -263.5066145418 0.176E-03 0.7469186728 0.0120408555 2939.2678
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 18.346828 GB ] [ VIRT MEM : 39.998066 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8875.220211 s ] [ CPU TIME: 573260.867571 s ] <<<<< ..
* Number of generators 2621141
.. >>>>> [ RES MEM : 18.346828 GB ] [ VIRT MEM : 39.998066 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8875.226390 s ] [ CPU TIME: 573260.873676 s ] <<<<< ..
* Number of selectors 2621141
* 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 0.8893948450404872
Summary at N_det = 2621440
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.41310806
# PT2 -0.09354190 0.00017859
# rPT2 -0.09242867 0.00017646
#
# E+PT2 -263.50664996 0.00017859
# E+rPT2 -263.50553673 0.00017646
# ============ =============================
N_det = 2621440
N_states = 1
* State 1
< S^2 > = 3.443697397654761E-003
E = -263.413108064039
Variance = 0.747293037409576
PT norm = 0.109746241553127
PT2 = -9.354189994726955E-002
rPT2 = -9.242866712536475E-002
E+PT2 = -263.506649963986 +/- 1.785895718992737E-004
E+rPT2 = -263.505536731164 +/- 1.764641952156670E-004
-----
Energy components
=================
State 1
---------
Vnn = 208.270293020158
Ven = -1030.44561054866
Vee = 295.643125890869
Vecp = 0.000000000000000E+000
T = 263.119083573595
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0933 -263.63294018
-0.0957 -263.58942457
-0.0997 -263.58492231
-0.1067 -263.58258747
-0.1179 -263.57858722
-0.1343 -263.57461662
-0.1578 -263.57011829
=========== ===================
* Number of unique beta determinants 672916
* Number of unique alpha determinants 688729
.. >>>>> [ RES MEM : 17.849178 GB ] [ VIRT MEM : 40.165749 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9244.031869 s ] [ CPU TIME: 597755.960644 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) 8.987861938774586
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -263.4131080646 0.003444 0.251E-03
2 -263.4152199568 0.003953 0.132E-04
3 -263.4152658901 0.004006 0.302E-05
4 -263.4152701924 0.004015 0.162E-06
5 -263.4152707836 0.004014 0.150E-07
6 -263.4152708773 0.004014 0.375E-08
7 -263.4152708987 0.004014 0.869E-09
8 -263.4152709034 0.004015 0.177E-09
9 -263.4152709044 0.004015 0.375E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 23.119225 GB ] [ VIRT MEM : 46.614471 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12425.741464 s ] [ CPU TIME: 812262.556144 s ] <<<<< ..
.. >>>>> [ RES MEM : 18.275490 GB ] [ VIRT MEM : 40.596878 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12426.235947 s ] [ CPU TIME: 812269.089828 s ] <<<<< ..
* Energy of state 1 -263.4152709043622
* S^2 of state 1 0.4014573900160895E-02
* Saved determinants 5242880
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 17.441013 GB ] [ VIRT MEM : 38.891521 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12496.351267 s ] [ CPU TIME: 813182.059123 s ] <<<<< ..
* Number of generators 5242005
.. >>>>> [ RES MEM : 17.441013 GB ] [ VIRT MEM : 38.891521 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12496.362982 s ] [ CPU TIME: 813182.900544 s ] <<<<< ..
* Number of selectors 5242005
* Number of comb teeth 100
* pt2_n_tasks_max 525
* PT2 Energy denominator -263.4152709043622
.. >>>>> [ RES MEM : 18.235291 GB ] [ VIRT MEM : 39.568600 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12502.171603 s ] [ CPU TIME: 813362.271935 s ] <<<<< ..
* Number of generators 5242005
.. >>>>> [ RES MEM : 18.235291 GB ] [ VIRT MEM : 39.568600 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12502.183029 s ] [ CPU TIME: 813362.283275 s ] <<<<< ..
* Number of selectors 5242005
* Number of comb teeth 100
* pt2_n_tasks_max 525
* Number of tasks 5690670
* Number of fragmented tasks 10802
* Number of threads for PT2 72
* Memory (Gb) 33.15243575107306
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.5084342408 0.103E-02 0.7444788615 0.0119946185 975.5299
4 -263.5085542656 0.784E-03 0.7452031428 0.0120112148 1123.2628
5 -263.5084784552 0.529E-03 0.7431747678 0.0120186797 1286.4923
6 -263.5082197878 0.565E-03 0.7405195596 0.0120021812 1386.6220
7 -263.5076787389 0.761E-03 0.7371649634 0.0119122330 1455.9403
8 -263.5073019093 0.779E-03 0.7332839632 0.0118766891 1617.6593
9 -263.5077471051 0.850E-03 0.7383466875 0.0119153868 1746.4623
10 -263.5080531805 0.808E-03 0.7407382665 0.0119543644 1835.5923
12 -263.5075598069 0.760E-03 0.7374142253 0.0118814921 2000.7114
14 -263.5076368711 0.667E-03 0.7393599268 0.0118734514 2034.9528
15 -263.5081115431 0.766E-03 0.7431310415 0.0119397513 2188.6613
17 -263.5082440956 0.685E-03 0.7442655725 0.0119519350 2223.0649
18 -263.5081395934 0.654E-03 0.7431715335 0.0119395401 2285.3525
19 -263.5082498020 0.611E-03 0.7439485969 0.0119573191 2464.3316
20 -263.5079834770 0.639E-03 0.7408238224 0.0119383937 2544.1205
22 -263.5080359567 0.589E-03 0.7408728630 0.0119483581 2562.3232
23 -263.5078263382 0.601E-03 0.7389770500 0.0119241760 2564.2083
24 -263.5078697786 0.577E-03 0.7391077115 0.0119334394 2770.6885
27 -263.5079277679 0.491E-03 0.7401534791 0.0119332180 2859.0196
28 -263.5080302061 0.484E-03 0.7410311720 0.0119451714 2952.6076
29 -263.5079547138 0.452E-03 0.7402800208 0.0119367144 3021.0036
30 -263.5079344060 0.437E-03 0.7405921444 0.0119272450 3061.2809
31 -263.5080181310 0.414E-03 0.7410702838 0.0119410864 3092.4904
32 -263.5079489390 0.407E-03 0.7404614568 0.0119325884 3218.3746
33 -263.5080645971 0.411E-03 0.7414238174 0.0119468748 3301.8296
34 -263.5080735968 0.377E-03 0.7412819184 0.0119527098 3381.0523
36 -263.5082122660 0.411E-03 0.7433946643 0.0119559185 3412.6748
38 -263.5081879517 0.396E-03 0.7430550130 0.0119542109 3436.7223
39 -263.5081853612 0.386E-03 0.7430690604 0.0119532820 3491.2013
41 -263.5079772948 0.389E-03 0.7416747757 0.0119207860 3517.7195
42 -263.5079236092 0.384E-03 0.7410081798 0.0119169367 3715.0098
43 -263.5079867394 0.379E-03 0.7417031852 0.0119224656 3718.1681
46 -263.5078472332 0.387E-03 0.7405807672 0.0119047817 3756.7090
47 -263.5077912697 0.383E-03 0.7401632375 0.0118972479 3868.2262
48 -263.5077532602 0.381E-03 0.7396926287 0.0118949977 3919.7914
49 -263.5076984537 0.377E-03 0.7392144533 0.0118884056 3940.6542
51 -263.5077357252 0.355E-03 0.7397553031 0.0118885796 4033.2806
52 -263.5077318545 0.348E-03 0.7397735527 0.0118868160 4042.0364
53 -263.5076996543 0.343E-03 0.7393958648 0.0118839851 4096.1595
55 -263.5077690580 0.338E-03 0.7402848903 0.0118886508 4137.9343
58 -263.5078095401 0.313E-03 0.7410171456 0.0118881447 4194.0685
60 -263.5078667923 0.316E-03 0.7415414909 0.0118946321 4199.3655
61 -263.5078248163 0.320E-03 0.7409948865 0.0118926882 4301.5116
68 -263.5076390348 0.285E-03 0.7389361584 0.0118768857 4308.9276
70 -263.5077094847 0.286E-03 0.7394008865 0.0118874374 4325.5097
71 -263.5076489104 0.289E-03 0.7387465719 0.0118819616 4393.2873
73 -263.5076687525 0.276E-03 0.7390183977 0.0118822297 4429.3255
74 -263.5076230373 0.276E-03 0.7385567616 0.0118776177 4434.5726
75 -263.5076543150 0.274E-03 0.7388343895 0.0118811199 4436.0427
76 -263.5076748373 0.271E-03 0.7390238875 0.0118834277 4471.9615
77 -263.5076766244 0.268E-03 0.7390630991 0.0118833217 4515.8648
78 -263.5076734714 0.264E-03 0.7389885231 0.0118836468 4560.7477
80 -263.5076723206 0.258E-03 0.7389528698 0.0118835823 4603.3634
81 -263.5075914534 0.245E-03 0.7380544583 0.0118767175 4607.9026
82 -263.5076046925 0.242E-03 0.7381917081 0.0118781635 4615.2926
83 -263.5076065792 0.239E-03 0.7381678250 0.0118790241 4695.8303
85 -263.5076017927 0.236E-03 0.7380945020 0.0118788431 4736.4734
87 -263.5075971555 0.233E-03 0.7378949311 0.0118804933 4762.3689
90 -263.5075902759 0.230E-03 0.7378239639 0.0118800902 4810.1457
91 -263.5075818196 0.227E-03 0.7377278854 0.0118793557 4812.8562
92 -263.5075811277 0.225E-03 0.7377627677 0.0118788410 4869.7173
93 -263.5075068575 0.223E-03 0.7372208355 0.0118683663 4928.2703
97 -263.5075182694 0.225E-03 0.7374002865 0.0118690155 4970.4720
98 -263.5075308039 0.223E-03 0.7375485566 0.0118697762 4982.4205
101 -263.5075844663 0.219E-03 0.7381560410 0.0118743052 5037.3077
103 -263.5075414084 0.214E-03 0.7377727732 0.0118692875 5048.2056
104 -263.5075525515 0.212E-03 0.7378564001 0.0118708237 5076.5114
105 -263.5075735829 0.211E-03 0.7381061900 0.0118723908 5170.7898
110 -263.5075636256 0.193E-03 0.7379700943 0.0118718567 5185.7722
111 -263.5075739987 0.192E-03 0.7380539641 0.0118733411 5229.1673
112 -263.5075744768 0.190E-03 0.7380846020 0.0118729715 5234.2070
113 -263.5075594385 0.189E-03 0.7379461657 0.0118710688 5263.0383
114 -263.5075294797 0.190E-03 0.7376332384 0.0118681023 5288.0669
115 -263.5075576086 0.185E-03 0.7378885731 0.0118714880 5308.2533
117 -263.5075471217 0.182E-03 0.7377606431 0.0118707458 5362.3820
118 -263.5075375411 0.181E-03 0.7377213422 0.0118689420 5379.6204
122 -263.5075057650 0.176E-03 0.7373111794 0.0118669062 5401.0420
123 -263.5074746697 0.173E-03 0.7369117455 0.0118651524 5449.5609
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 20.105946 GB ] [ VIRT MEM : 41.061378 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17978.356885 s ] [ CPU TIME: 1196631.575107 s ] <<<<< ..
* Number of generators 5242005
.. >>>>> [ RES MEM : 20.105946 GB ] [ VIRT MEM : 41.061378 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17978.369029 s ] [ CPU TIME: 1196631.586502 s ] <<<<< ..
* Number of selectors 5242005
* 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 0.8910858057224821
Summary at N_det = 5242880
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.41527090
# PT2 -0.09218809 0.00017264
# rPT2 -0.09110723 0.00017062
#
# E+PT2 -263.50745899 0.00017264
# E+rPT2 -263.50637814 0.00017062
# ============ =============================
N_det = 5242880
N_states = 1
* State 1
< S^2 > = 4.014573900160895E-003
E = -263.415270904362
Variance = 0.736751735560169
PT norm = 0.108919898544669
PT2 = -9.218808933575776E-002
rPT2 = -9.110723462186363E-002
E+PT2 = -263.507458993698 +/- 1.726401480326989E-004
E+rPT2 = -263.506378138984 +/- 1.706160371182302E-004
-----
Energy components
=================
State 1
---------
Vnn = 208.270293020158
Ven = -1030.44655405871
Vee = 295.637851024610
Vecp = 0.000000000000000E+000
T = 263.123139109580
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0924 -263.56438968
-0.0933 -263.58999398
-0.0957 -263.58630680
-0.0997 -263.58444784
-0.1067 -263.58264958
-0.1179 -263.57896806
-0.1343 -263.57512076
=========== ===================
* Number of unique beta determinants 1196948
* Number of unique alpha determinants 1210690
.. >>>>> [ RES MEM : 20.227318 GB ] [ VIRT MEM : 42.364246 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19118.437810 s ] [ CPU TIME: 1274368.829292 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) 17.48294074460864
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -263.4152709055 0.004015 0.267E-03
2 -263.4175420735 0.004622 0.153E-04
3 -263.4175955080 0.004690 0.354E-05
4 -263.4176006581 0.004703 0.204E-06
5 -263.4176014074 0.004703 0.189E-07
6 -263.4176015269 0.004703 0.470E-08
7 -263.4176015542 0.004703 0.113E-08
8 -263.4176015605 0.004703 0.228E-09
9 -263.4176015618 0.004703 0.477E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 30.776371 GB ] [ VIRT MEM : 55.262253 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29166.216613 s ] [ CPU TIME: 1963354.510867 s ] <<<<< ..
.. >>>>> [ RES MEM : 21.088970 GB ] [ VIRT MEM : 43.229034 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29167.375106 s ] [ CPU TIME: 1963359.787888 s ] <<<<< ..
* Energy of state 1 -263.4176015618136
* S^2 of state 1 0.4702932915060003E-02
* Saved determinants 10485760
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 19.574871 GB ] [ VIRT MEM : 39.872448 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29305.975229 s ] [ CPU TIME: 1965045.473295 s ] <<<<< ..
* Number of generators 10483279
.. >>>>> [ RES MEM : 19.574871 GB ] [ VIRT MEM : 39.872448 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29305.999148 s ] [ CPU TIME: 1965047.191428 s ] <<<<< ..
* Number of selectors 10483279
* Number of comb teeth 100
* pt2_n_tasks_max 870
* PT2 Energy denominator -263.4176015618136
.. >>>>> [ RES MEM : 21.139313 GB ] [ VIRT MEM : 41.203831 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29316.004140 s ] [ CPU TIME: 1965400.087330 s ] <<<<< ..
* Number of generators 10483279
.. >>>>> [ RES MEM : 21.139313 GB ] [ VIRT MEM : 41.203831 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29316.027142 s ] [ CPU TIME: 1965400.110208 s ] <<<<< ..
* Number of selectors 10483279
* Number of comb teeth 100
* pt2_n_tasks_max 870
* Number of tasks 11162947
* Number of fragmented tasks 10938
* Number of threads for PT2 72
* Memory (Gb) 33.69769718620926
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.5089589603 0.140E-02 0.7368037389 0.0116776156 1923.4941
4 -263.5092460430 0.105E-02 0.7376692306 0.0117251162 2171.2444
5 -263.5080894830 0.143E-02 0.7248113037 0.0116231716 2581.5428
6 -263.5086285448 0.120E-02 0.7271921747 0.0117259214 2788.2216
7 -263.5088059772 0.948E-03 0.7302753696 0.0117180381 3083.1817
8 -263.5088551801 0.871E-03 0.7294623439 0.0117501652 3288.8957
9 -263.5083826206 0.897E-03 0.7265800822 0.0116699974 3605.1377
10 -263.5085007846 0.747E-03 0.7285399314 0.0116726395 3675.0188
11 -263.5084438271 0.675E-03 0.7279226452 0.0116682589 3701.6621
12 -263.5087724765 0.701E-03 0.7312141511 0.0116995413 3943.9437
14 -263.5087854378 0.601E-03 0.7315406212 0.0116951039 4222.3638
15 -263.5089049835 0.579E-03 0.7323842626 0.0117115409 4368.6578
17 -263.5087376226 0.524E-03 0.7310467812 0.0116860869 4445.1798
18 -263.5086434079 0.502E-03 0.7300634384 0.0116764473 4655.8537
19 -263.5084963021 0.475E-03 0.7290859390 0.0116543787 4777.7478
20 -263.5082351426 0.523E-03 0.7266847039 0.0116251833 4939.6390
21 -263.5081974741 0.498E-03 0.7259303075 0.0116253233 5059.5637
23 -263.5082383244 0.476E-03 0.7262813144 0.0116328917 5331.2627
24 -263.5082283456 0.456E-03 0.7260789626 0.0116336320 5382.9657
26 -263.5081510853 0.438E-03 0.7253120826 0.0116285321 5548.8019
27 -263.5080087658 0.445E-03 0.7242523314 0.0116078285 5610.1172
28 -263.5079286567 0.418E-03 0.7229344380 0.0116069625 5938.5170
29 -263.5081182189 0.447E-03 0.7246485539 0.0116289064 6018.9927
30 -263.5080915525 0.432E-03 0.7243794227 0.0116265072 6264.2838
31 -263.5081398299 0.421E-03 0.7250210426 0.0116295595 6320.7268
32 -263.5081288021 0.409E-03 0.7250827579 0.0116254367 6503.3406
34 -263.5081425326 0.385E-03 0.7255924420 0.0116223277 6768.7047
37 -263.5082687792 0.336E-03 0.7263875035 0.0116406373 6984.2359
39 -263.5083208002 0.347E-03 0.7273077623 0.0116406264 7043.8608
40 -263.5082580621 0.344E-03 0.7267344261 0.0116328554 7072.6068
41 -263.5082724632 0.336E-03 0.7267572100 0.0116359241 7117.8027
42 -263.5082875140 0.325E-03 0.7267748494 0.0116386175 7419.9879
43 -263.5081950959 0.331E-03 0.7259140826 0.0116281508 7426.0891
44 -263.5082063095 0.326E-03 0.7260162140 0.0116290509 7498.9769
45 -263.5082477451 0.321E-03 0.7263693856 0.0116339974 7580.9958
46 -263.5082531864 0.314E-03 0.7262525690 0.0116366374 7591.3688
47 -263.5083600957 0.319E-03 0.7272073634 0.0116502057 7641.6847
48 -263.5083850675 0.313E-03 0.7275130463 0.0116517418 7791.4724
51 -263.5086086726 0.306E-03 0.7296694130 0.0116756580 7933.3666
53 -263.5086788026 0.302E-03 0.7305618723 0.0116809185 7949.5997
54 -263.5087090333 0.298E-03 0.7308309101 0.0116847182 8001.5739
55 -263.5086682828 0.295E-03 0.7305356617 0.0116790263 8257.0808
56 -263.5085933878 0.298E-03 0.7298708933 0.0116699081 8300.4318
58 -263.5085657016 0.290E-03 0.7296125113 0.0116671819 8380.7098
60 -263.5084912520 0.280E-03 0.7289019609 0.0116592939 8528.5257
67 -263.5085110501 0.269E-03 0.7293636505 0.0116584458 8535.4033
68 -263.5085057166 0.265E-03 0.7293611453 0.0116578487 8545.2418
69 -263.5085201540 0.262E-03 0.7294356176 0.0116602980 8646.3588
70 -263.5085545738 0.262E-03 0.7300314410 0.0116607587 8659.3098
71 -263.5085411585 0.258E-03 0.7299474417 0.0116586494 8718.5666
72 -263.5084888511 0.260E-03 0.7294964698 0.0116526476 8722.8507
73 -263.5084716427 0.257E-03 0.7293067795 0.0116510813 8735.8709
74 -263.5084473338 0.255E-03 0.7290044007 0.0116495893 8803.5777
75 -263.5085289666 0.256E-03 0.7296786945 0.0116598894 8853.8407
76 -263.5085154435 0.253E-03 0.7295623034 0.0116583131 8894.7297
77 -263.5085163532 0.249E-03 0.7295415571 0.0116587329 8927.8647
78 -263.5085378586 0.247E-03 0.7297163265 0.0116616128 9008.6167
80 -263.5085775711 0.243E-03 0.7301163332 0.0116654681 9088.2189
81 -263.5085266743 0.245E-03 0.7296520952 0.0116598367 9122.7507
83 -263.5085168843 0.235E-03 0.7296601124 0.0116583037 9146.9217
84 -263.5085127443 0.232E-03 0.7295894550 0.0116584268 9191.2280
85 -263.5085429165 0.231E-03 0.7298304281 0.0116621669 9227.6359
86 -263.5085450136 0.229E-03 0.7299258636 0.0116614022 9333.8279
89 -263.5084940990 0.226E-03 0.7293855111 0.0116568924 9383.3858
90 -263.5085044559 0.224E-03 0.7293609073 0.0116596567 9387.9378
91 -263.5085036701 0.222E-03 0.7293080961 0.0116599794 9480.5539
92 -263.5085031541 0.219E-03 0.7293208126 0.0116598641 9485.6029
93 -263.5084710009 0.219E-03 0.7289491445 0.0116571985 9562.7807
95 -263.5084745085 0.218E-03 0.7289978806 0.0116573499 9606.7147
96 -263.5084222274 0.214E-03 0.7285228955 0.0116517692 9627.1088
97 -263.5084221136 0.212E-03 0.7284925412 0.0116520587 9678.8386
98 -263.5084270282 0.210E-03 0.7285716589 0.0116522258 9722.2997
100 -263.5084194572 0.207E-03 0.7283725135 0.0116528766 9756.6317
101 -263.5084707167 0.211E-03 0.7289917589 0.0116569143 9770.7970
103 -263.5084173342 0.210E-03 0.7284669794 0.0116513697 9827.5930
104 -263.5084137684 0.208E-03 0.7284766480 0.0116506628 9911.5087
105 -263.5084145191 0.211E-03 0.7284042168 0.0116521799 9946.3717
107 -263.5083789016 0.209E-03 0.7279996374 0.0116492986 9963.7978
109 -263.5083559617 0.206E-03 0.7277775360 0.0116466279 9999.7540
110 -263.5083318856 0.206E-03 0.7275484665 0.0116440560 10035.3796
111 -263.5082970259 0.207E-03 0.7271938354 0.0116406918 10093.3597
113 -263.5082673704 0.204E-03 0.7268407853 0.0116381159 10150.1197
114 -263.5082795388 0.203E-03 0.7269138721 0.0116397683 10228.3848
115 -263.5082353139 0.206E-03 0.7264812960 0.0116350747 10267.5698
119 -263.5082208353 0.202E-03 0.7262979138 0.0116342239 10286.5807
120 -263.5082059633 0.201E-03 0.7261544830 0.0116326623 10406.3727
123 -263.5082114056 0.198E-03 0.7262271838 0.0116329904 10445.9908
124 -263.5081988693 0.197E-03 0.7260431331 0.0116325042 10541.4945
125 -263.5082124442 0.196E-03 0.7261185274 0.0116345901 10631.4865
127 -263.5082160288 0.192E-03 0.7261738505 0.0116350424 10686.6409
128 -263.5082199078 0.191E-03 0.7262342771 0.0116352153 10698.5538
129 -263.5082205180 0.189E-03 0.7262575031 0.0116352074 10722.9478
131 -263.5082226438 0.186E-03 0.7262583783 0.0116358598 10738.8598
132 -263.5082562229 0.188E-03 0.7266098849 0.0116390766 10789.1757
134 -263.5082743014 0.186E-03 0.7267876407 0.0116408952 10808.9562
135 -263.5082749589 0.181E-03 0.7267305251 0.0116418242 10825.3203
136 -263.5082913712 0.181E-03 0.7269019488 0.0116433452 10867.2250
137 -263.5082757587 0.180E-03 0.7267666305 0.0116414875 10929.6699
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 23.174183 GB ] [ VIRT MEM : 43.000134 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40290.088633 s ] [ CPU TIME: 2748566.608684 s ] <<<<< ..
* Number of generators 10483279
.. >>>>> [ RES MEM : 23.174183 GB ] [ VIRT MEM : 43.000134 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40290.111490 s ] [ CPU TIME: 2748566.630674 s ] <<<<< ..
* Number of selectors 10483279
* Number of comb teeth 100
* pt2_n_tasks_max 870
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8929601585162077
Summary at N_det = 10485760
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.41760156
# PT2 -0.09067420 0.00017991
# rPT2 -0.08963076 0.00017784
#
# E+PT2 -263.50827576 0.00017991
# E+rPT2 -263.50723232 0.00017784
# ============ =============================
N_det = 10485760
N_states = 1
* State 1
< S^2 > = 4.702932915060003E-003
E = -263.417601561814
Variance = 0.726766630490220
PT norm = 0.107895725041867
PT2 = -9.067419685319923E-002
rPT2 = -8.963076146556791E-002
E+PT2 = -263.508275758667 +/- 1.799082431285374E-004
E+rPT2 = -263.507232323279 +/- 1.778379449188844E-004
-----
Energy components
=================
State 1
---------
Vnn = 208.270293020158
Ven = -1030.44875883608
Vee = 295.633133350071
Vecp = 0.000000000000000E+000
T = 263.127730904033
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0911 -263.55908642
-0.0924 -263.56151531
-0.0933 -263.57566976
-0.0957 -263.57993643
-0.0997 -263.58179285
-0.1067 -263.58161361
-0.1179 -263.57874494
=========== ===================
* Number of unique beta determinants 2074420
* Number of unique alpha determinants 2075248
.. >>>>> [ RES MEM : 24.588772 GB ] [ VIRT MEM : 46.223286 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 44568.083053 s ] [ CPU TIME: 3040306.888510 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) 33.94322926178575
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -263.4176015627 0.004703 0.340E-03
2 -263.4205220529 0.005503 0.228E-04
3 -263.4205941869 0.005601 0.510E-05
4 -263.4206016600 0.005625 0.246E-06
5 -263.4206026418 0.005628 0.248E-07
6 -263.4206027894 0.005629 0.609E-08
7 -263.4206028230 0.005629 0.146E-08
8 -263.4206028312 0.005629 0.308E-09
9 -263.4206028329 0.005629 0.667E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 43.969654 GB ] [ VIRT MEM : 70.287754 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 82701.545001 s ] [ CPU TIME: 5643417.770572 s ] <<<<< ..
.. >>>>> [ RES MEM : 24.438538 GB ] [ VIRT MEM : 46.066544 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 82703.458240 s ] [ CPU TIME: 5643424.802947 s ] <<<<< ..
* Energy of state 1 -263.4206028329415
* S^2 of state 1 0.5629016967669185E-02
* Saved determinants 20971520
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 23.309189 GB ] [ VIRT MEM : 41.814762 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 82987.960126 s ] [ CPU TIME: 5646965.245556 s ] <<<<< ..
* Number of generators 20965628
.. >>>>> [ RES MEM : 23.309189 GB ] [ VIRT MEM : 41.814762 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 82988.007309 s ] [ CPU TIME: 5646968.634707 s ] <<<<< ..
* Number of selectors 20965628
* Number of comb teeth 100
* pt2_n_tasks_max 870
* PT2 Energy denominator -263.4206028329415
.. >>>>> [ RES MEM : 26.439514 GB ] [ VIRT MEM : 44.474758 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 83006.834840 s ] [ CPU TIME: 5647743.027587 s ] <<<<< ..
* Number of generators 20965628
.. >>>>> [ RES MEM : 26.439514 GB ] [ VIRT MEM : 44.474758 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 83006.880349 s ] [ CPU TIME: 5647743.072925 s ] <<<<< ..
* Number of selectors 20965628
* Number of comb teeth 100
* pt2_n_tasks_max 870
* Number of tasks 21648235
* Number of fragmented tasks 11073
* Number of threads for PT2 72
* Memory (Gb) 34.76283918157220
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.5056174663 0.136E-02 0.6776549532 0.0109517263 2990.9560
4 -263.5060847840 0.957E-03 0.6800834917 0.0110305369 3663.4928
5 -263.5062137248 0.750E-03 0.6837623941 0.0110081839 4043.4541
6 -263.5074300434 0.132E-02 0.6948281813 0.0111511612 4574.5038
7 -263.5071433171 0.113E-02 0.6918509970 0.0111218624 4981.2939
8 -263.5075201276 0.104E-02 0.6963569695 0.0111490180 5444.0669
9 -263.5074830554 0.920E-03 0.6950469934 0.0111600332 5876.2935
10 -263.5080369046 0.996E-03 0.7010108054 0.0112151135 5999.9727
12 -263.5083066334 0.872E-03 0.7030469661 0.0112504460 6473.8280
14 -263.5087115968 0.886E-03 0.7077529709 0.0112869945 6869.6209
15 -263.5089033406 0.852E-03 0.7097825266 0.0113014394 6873.6468
16 -263.5089664693 0.799E-03 0.7099444033 0.0113150128 7084.2970
18 -263.5087668472 0.733E-03 0.7075647147 0.0113009137 7457.8489
19 -263.5088139507 0.680E-03 0.7070259307 0.0113231010 7677.2888
20 -263.5088509818 0.646E-03 0.7070394288 0.0113311585 8043.6238
21 -263.5087684034 0.619E-03 0.7064772807 0.0113192287 8203.6209
22 -263.5089044449 0.607E-03 0.7079121227 0.0113320157 8342.7900
24 -263.5089684846 0.557E-03 0.7082948583 0.0113441402 8704.4419
26 -263.5090579623 0.530E-03 0.7092774150 0.0113545557 9062.6519
27 -263.5091729188 0.522E-03 0.7102430134 0.0113685739 9343.2089
28 -263.5091064871 0.515E-03 0.7091621189 0.0113682090 9422.7090
29 -263.5091112538 0.497E-03 0.7091460069 0.0113692274 9922.4152
30 -263.5090842637 0.481E-03 0.7091346911 0.0113615392 10301.3094
32 -263.5090762436 0.441E-03 0.7092010743 0.0113581081 10491.2099
33 -263.5090484537 0.428E-03 0.7088014962 0.0113565030 10514.7203
34 -263.5091100264 0.420E-03 0.7094388389 0.0113634776 10887.1819
36 -263.5090555730 0.399E-03 0.7085817385 0.0113635973 11206.7689
38 -263.5090102018 0.372E-03 0.7081701299 0.0113592344 11416.9159
41 -263.5090292521 0.348E-03 0.7084394236 0.0113595356 11759.6208
42 -263.5089826314 0.342E-03 0.7080138465 0.0113536614 11935.1959
43 -263.5090831117 0.348E-03 0.7089763024 0.0113645957 12323.3798
47 -263.5090271144 0.331E-03 0.7079218571 0.0113664651 12424.8379
48 -263.5090191150 0.324E-03 0.7079193515 0.0113644188 12787.0415
49 -263.5090137595 0.318E-03 0.7078245689 0.0113652220 12870.2309
51 -263.5090821528 0.304E-03 0.7083999077 0.0113729669 13060.3109
53 -263.5091451371 0.324E-03 0.7091798380 0.0113771461 13237.1537
55 -263.5091168690 0.314E-03 0.7088457269 0.0113748841 13373.9898
56 -263.5091372113 0.305E-03 0.7090865108 0.0113771133 13451.3939
58 -263.5091973160 0.297E-03 0.7097748553 0.0113824868 13467.1629
59 -263.5091530046 0.296E-03 0.7094526743 0.0113760370 13612.0494
60 -263.5092179223 0.278E-03 0.7101360165 0.0113825734 13775.7281
61 -263.5092123453 0.273E-03 0.7099691805 0.0113832227 13953.4712
67 -263.5092436092 0.260E-03 0.7100172131 0.0113904104 14284.6709
71 -263.5093021880 0.254E-03 0.7104848853 0.0113984720 14294.8169
73 -263.5093621894 0.251E-03 0.7111412901 0.0114036794 14362.5440
74 -263.5093633439 0.243E-03 0.7112110270 0.0114023374 14491.4963
75 -263.5094098840 0.244E-03 0.7116368549 0.0114073902 14503.1929
76 -263.5093902836 0.242E-03 0.7114173889 0.0114056969 14556.6939
77 -263.5094026929 0.239E-03 0.7115781101 0.0114062415 14646.8149
78 -263.5094724686 0.233E-03 0.7121361502 0.0114150927 14798.5469
80 -263.5094993191 0.230E-03 0.7124627797 0.0114170799 14860.1504
81 -263.5094859864 0.228E-03 0.7122952700 0.0114161350 14903.0279
82 -263.5094749475 0.225E-03 0.7121466012 0.0114154283 14983.9709
83 -263.5094398144 0.225E-03 0.7118364836 0.0114112043 15049.3950
84 -263.5094542313 0.223E-03 0.7119287308 0.0114133988 15118.4669
85 -263.5094662057 0.220E-03 0.7120848325 0.0114137448 15166.6628
86 -263.5095118369 0.222E-03 0.7126355116 0.0114172341 15204.9409
87 -263.5095722142 0.228E-03 0.7130847218 0.0114251786 15372.8829
89 -263.5095355970 0.225E-03 0.7127223489 0.0114212901 15443.6018
91 -263.5095867246 0.225E-03 0.7133291709 0.0114256193 15564.3398
92 -263.5096441464 0.222E-03 0.7139840189 0.0114302519 15602.6149
93 -263.5096626844 0.221E-03 0.7142239083 0.0114314391 15653.1495
94 -263.5096311050 0.221E-03 0.7138592383 0.0114293015 15710.9598
95 -263.5096302510 0.218E-03 0.7138385920 0.0114292817 15727.6629
96 -263.5096350452 0.216E-03 0.7138222549 0.0114304336 15861.6161
97 -263.5096345572 0.214E-03 0.7138129896 0.0114304148 15865.6099
98 -263.5096689719 0.211E-03 0.7141789419 0.0114339456 15947.0569
100 -263.5096502009 0.210E-03 0.7139704940 0.0114319667 16000.1304
101 -263.5096394642 0.208E-03 0.7138115371 0.0114315546 16042.8599
103 -263.5096121324 0.206E-03 0.7135772635 0.0114280993 16140.9869
104 -263.5096206270 0.204E-03 0.7136790123 0.0114286289 16275.7758
105 -263.5095977375 0.203E-03 0.7134150951 0.0114266409 16317.0839
107 -263.5095427179 0.205E-03 0.7129178020 0.0114208428 16352.0589
108 -263.5095325724 0.203E-03 0.7127857994 0.0114200115 16356.1249
109 -263.5095141850 0.202E-03 0.7125876422 0.0114182406 16429.6139
110 -263.5095131002 0.200E-03 0.7125886844 0.0114180135 16569.2009
111 -263.5095220749 0.198E-03 0.7126829973 0.0114188873 16585.1549
Update outputs
2020-12-09 09:57:38 +01:00
113 -263.5095485266 0.190E-03 0.7129150187 0.0114214818 16727.7012
114 -263.5095355029 0.189E-03 0.7127960975 0.0114199393 16730.1579
115 -263.5095226570 0.188E-03 0.7126670163 0.0114185283 16820.5759
117 -263.5095263266 0.185E-03 0.7127426091 0.0114184389 16857.2269
118 -263.5095151728 0.183E-03 0.7125929427 0.0114178819 16882.1719
119 -263.5095267740 0.182E-03 0.7127053561 0.0114189395 16913.8850
120 -263.5095625273 0.183E-03 0.7130980975 0.0114224096 17030.6498
122 -263.5095856948 0.181E-03 0.7133483414 0.0114245345 17092.6569
123 -263.5096231231 0.183E-03 0.7137571521 0.0114280135 17200.9879
124 -263.5095949056 0.184E-03 0.7134595071 0.0114254742 17288.1853
125 -263.5095789088 0.183E-03 0.7132282101 0.0114246992 17378.7528
126 -263.5095888873 0.182E-03 0.7133466384 0.0114255537 17482.7595
127 -263.5096167438 0.183E-03 0.7136738556 0.0114276423 17491.9026
128 -263.5095983178 0.177E-03 0.7134643391 0.0114262130 17597.5979
129 -263.5095761667 0.177E-03 0.7132587629 0.0114237502 17655.5833
132 -263.5095611896 0.174E-03 0.7131296258 0.0114219242 17674.8260
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 27.926861 GB ] [ VIRT MEM : 45.728710 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 100763.351627 s ] [ CPU TIME: 6911758.138531 s ] <<<<< ..
* Number of generators 20965628
.. >>>>> [ RES MEM : 27.926861 GB ] [ VIRT MEM : 45.728710 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 100763.396323 s ] [ CPU TIME: 6911758.183063 s ] <<<<< ..
* Number of selectors 20965628
* Number of comb teeth 100
* pt2_n_tasks_max 870
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8951461606777359
Summary at N_det = 20971520
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.42060283
# PT2 -0.08894170 0.00017327
# rPT2 -0.08793744 0.00017131
#
# E+PT2 -263.50954453 0.00017327
# E+rPT2 -263.50854027 0.00017131
# ============ =============================
N_det = 20971520
N_states = 1
* State 1
< S^2 > = 5.629016967669185E-003
E = -263.420602832942
Variance = 0.712958833564738
PT norm = 0.106865250540674
PT2 = -8.894169781412056E-002
rPT2 = -8.793743630683427E-002
E+PT2 = -263.509544530756 +/- 1.732713906494120E-004
E+rPT2 = -263.508540269248 +/- 1.713149428614821E-004
-----
Energy components
=================
State 1
---------
Vnn = 208.270293020158
Ven = -1030.45054903357
Vee = 295.626396787164
Vecp = 0.000000000000000E+000
T = 263.133256393305
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0896 -263.57646427
-0.0911 -263.56866847
-0.0924 -263.56666563
-0.0933 -263.57380452
-0.0957 -263.57736905
-0.0997 -263.57999876
-0.1067 -263.58073442
=========== ===================
* Number of unique beta determinants 3411277
* Number of unique alpha determinants 3431596
.. >>>>> [ RES MEM : 33.106037 GB ] [ VIRT MEM : 53.259392 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 118403.081034 s ] [ CPU TIME: 8106005.977912 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 41943017
* Number of threads for diagonalization 72
* Memory(Gb) 65.76256126537919
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -263.4206028330 0.005629 0.584E-03
2 -263.4255784713 0.006791 0.574E-04
3 -263.4257278046 0.006964 0.114E-04
4 -263.4257468049 0.007017 0.635E-06
5 -263.4257495255 0.007023 0.818E-07
6 -263.4257500115 0.007023 0.212E-07
7 -263.4257501261 0.007024 0.497E-08
8 -263.4257501547 0.007024 0.119E-08
9 -263.4257501617 0.007024 0.287E-09
10 -263.4257501633 0.007024 0.639E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 73.684834 GB ] [ VIRT MEM : 101.304886 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 292468.221546 s ] [ CPU TIME: ************** s ] <<<<< ..
.. >>>>> [ RES MEM : 32.747620 GB ] [ VIRT MEM : 52.867367 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 292472.060286 s ] [ CPU TIME: ************** s ] <<<<< ..
* Energy of state 1 -263.4257501632615
* S^2 of state 1 0.7023717824585564E-02
* Saved determinants 41943017
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 30.410011 GB ] [ VIRT MEM : 45.595375 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 293033.196571 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41930025
.. >>>>> [ RES MEM : 30.410011 GB ] [ VIRT MEM : 45.595375 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 293033.286989 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41930025
* Number of comb teeth 100
* pt2_n_tasks_max 870
* PT2 Energy denominator -263.4257501632615
.. >>>>> [ RES MEM : 36.974392 GB ] [ VIRT MEM : 51.223640 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 293066.020181 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41930025
.. >>>>> [ RES MEM : 36.974392 GB ] [ VIRT MEM : 51.223640 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 293066.106775 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41930025
* Number of comb teeth 100
* pt2_n_tasks_max 870
* Number of tasks 42625545
* Number of fragmented tasks 11384
* Number of threads for PT2 72
* Memory (Gb) 36.89311330672354
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.5117026738 0.102E-02 0.6902979125 0.0110137022 4922.0038
4 -263.5119419145 0.703E-03 0.6915838950 0.0110479402 5926.3245
5 -263.5109543034 0.113E-02 0.6832241325 0.0109192397 6783.5694
6 -263.5116822038 0.111E-02 0.6912964745 0.0109865292 7717.4972
7 -263.5121823263 0.106E-02 0.6967046149 0.0110313090 8353.0477
8 -263.5114826024 0.107E-02 0.6890834109 0.0109704715 9286.4257
9 -263.5118125879 0.976E-03 0.6923998134 0.0110046875 10130.5937
10 -263.5121298342 0.892E-03 0.6960030209 0.0110323363 10610.1480
12 -263.5120421640 0.783E-03 0.6945564693 0.0110316463 11044.5035
13 -263.5120630948 0.719E-03 0.6947629138 0.0110354857 11344.2167
14 -263.5120819831 0.665E-03 0.6941644876 0.0110479330 11930.2497
15 -263.5121562215 0.613E-03 0.6937486206 0.0110735374 12338.2884
16 -263.5122229868 0.577E-03 0.6944662806 0.0110790368 12705.3877
18 -263.5123127006 0.520E-03 0.6955876849 0.0110827904 13089.9579
19 -263.5121983489 0.490E-03 0.6937378212 0.0110851025 13771.9715
20 -263.5121502007 0.467E-03 0.6936585144 0.0110744704 14468.0537
21 -263.5120217269 0.463E-03 0.6922351879 0.0110622690 14955.1485
23 -263.5120054817 0.441E-03 0.6912994904 0.0110737025 15048.6304
24 -263.5120233540 0.422E-03 0.6916217506 0.0110727343 15276.4508
25 -263.5119916870 0.395E-03 0.6916433903 0.0110640718 15478.0708
26 -263.5119067661 0.389E-03 0.6914066405 0.0110477742 16089.6190
27 -263.5119113053 0.374E-03 0.6916714086 0.0110446223 16213.5370
28 -263.5118901104 0.340E-03 0.6916417334 0.0110388532 16682.4305
29 -263.5120576585 0.369E-03 0.6932748895 0.0110568693 17181.7749
30 -263.5122384978 0.364E-03 0.6951880689 0.0110742159 17635.3364
31 -263.5121396491 0.366E-03 0.6946872170 0.0110575440 17935.9547
32 -263.5120600641 0.363E-03 0.6940792436 0.0110463379 18323.6659
33 -263.5121481581 0.353E-03 0.6948998158 0.0110560965 18497.8810
34 -263.5120839508 0.349E-03 0.6941452290 0.0110513399 19076.2315
35 -263.5120317285 0.338E-03 0.6933683710 0.0110501310 19718.4959
37 -263.5120621488 0.329E-03 0.6939680540 0.0110488959 19823.6139
39 -263.5119216993 0.327E-03 0.6925263639 0.0110347202 19871.3894
40 -263.5119369320 0.318E-03 0.6929943718 0.0110323443 20062.8998
41 -263.5119286410 0.310E-03 0.6928907914 0.0110326439 20494.9282
42 -263.5119477052 0.303E-03 0.6930957185 0.0110349225 20802.8191
43 -263.5119579542 0.295E-03 0.6934076833 0.0110330657 21264.3547
44 -263.5120186514 0.295E-03 0.6940852604 0.0110386786 21629.2109
46 -263.5119914232 0.299E-03 0.6938408431 0.0110358931 21760.7208
47 -263.5121334799 0.326E-03 0.6952578225 0.0110502645 21975.0359
48 -263.5121964192 0.325E-03 0.6957119915 0.0110592136 22089.7829
49 -263.5121595278 0.327E-03 0.6954813374 0.0110540657 22317.1095
50 -263.5122105411 0.325E-03 0.6958900490 0.0110606859 22612.3358
51 -263.5121857717 0.319E-03 0.6957504150 0.0110565725 22711.6065
52 -263.5121993721 0.321E-03 0.6958637200 0.0110586436 22845.6218
53 -263.5122306264 0.316E-03 0.6961348927 0.0110626326 23011.4547
54 -263.5121973707 0.312E-03 0.6959160658 0.0110575088 23171.2897
55 -263.5121690147 0.294E-03 0.6954984633 0.0110571686 23351.3227
56 -263.5122840084 0.311E-03 0.6966611763 0.0110688632 23792.1249
59 -263.5122395396 0.301E-03 0.6963127106 0.0110626841 23922.9339
60 -263.5122261403 0.300E-03 0.6963472634 0.0110589788 24212.9148
63 -263.5122070847 0.290E-03 0.6961124617 0.0110571687 24314.6279
64 -263.5121787939 0.287E-03 0.6958951600 0.0110533042 24537.0987
65 -263.5121706913 0.283E-03 0.6957231855 0.0110535712 24962.0056
71 -263.5122410934 0.270E-03 0.6963709141 0.0110625609 25129.6640
72 -263.5122346951 0.263E-03 0.6962830972 0.0110624319 25185.8871
73 -263.5122652970 0.261E-03 0.6966308919 0.0110650976 25226.2145
74 -263.5122814953 0.258E-03 0.6967964774 0.0110667635 25469.8484
75 -263.5122945951 0.255E-03 0.6969577123 0.0110676216 25495.8140
76 -263.5122794073 0.252E-03 0.6968366389 0.0110659030 25646.2039
77 -263.5123087997 0.251E-03 0.6971178708 0.0110692986 25752.0577
78 -263.5122985526 0.248E-03 0.6969822926 0.0110683660 25953.2697
80 -263.5122966174 0.242E-03 0.6970803142 0.0110667379 26223.9877
82 -263.5122570453 0.234E-03 0.6965920832 0.0110643800 26371.8164
83 -263.5122643910 0.231E-03 0.6966253029 0.0110659348 26375.9287
84 -263.5122603574 0.228E-03 0.6965258150 0.0110661612 26546.2200
85 -263.5122727283 0.226E-03 0.6966282011 0.0110677765 26657.1447
86 -263.5122306520 0.227E-03 0.6961508896 0.0110642036 26808.7376
87 -263.5122369845 0.225E-03 0.6962331324 0.0110645463 27071.6646
89 -263.5121364291 0.230E-03 0.6954418712 0.0110508862 27097.4205
90 -263.5121241844 0.228E-03 0.6953244831 0.0110497573 27116.0153
91 -263.5121371982 0.226E-03 0.6954978445 0.0110507280 27366.2652
92 -263.5121081826 0.229E-03 0.6951449314 0.0110488959 27467.1601
93 -263.5120734186 0.229E-03 0.6948102204 0.0110451374 27542.0307
94 -263.5120967814 0.228E-03 0.6950062579 0.0110482640 27609.4749
95 -263.5121175011 0.227E-03 0.6952192285 0.0110501960 27667.0267
96 -263.5121150847 0.224E-03 0.6952029305 0.0110497726 27765.9048
97 -263.5121085931 0.222E-03 0.6951436614 0.0110490929 27996.4055
100 -263.5120487515 0.215E-03 0.6945259381 0.0110436573 28101.9017
101 -263.5120129410 0.216E-03 0.6941442280 0.0110403429 28111.6738
103 -263.5119790675 0.215E-03 0.6938036191 0.0110369602 28397.3539
104 -263.5119868312 0.213E-03 0.6939371044 0.0110371194 28529.1422
105 -263.5119957099 0.211E-03 0.6940590151 0.0110373478 28665.3538
107 -263.5120583101 0.218E-03 0.6947412849 0.0110432880 28711.2380
108 -263.5121013557 0.220E-03 0.6952665374 0.0110462997 28753.5441
109 -263.5120718070 0.220E-03 0.6949435709 0.0110436549 28812.8563
110 -263.5120642873 0.218E-03 0.6949217636 0.0110423211 28989.7866
111 -263.5120702924 0.216E-03 0.6949475005 0.0110433223 29096.0211
112 -263.5120430586 0.216E-03 0.6946914263 0.0110405437 29152.2343
113 -263.5120165049 0.211E-03 0.6944322545 0.0110377013 29307.1355
114 -263.5120043283 0.210E-03 0.6943472209 0.0110360608 29468.6208
115 -263.5119918154 0.208E-03 0.6942026221 0.0110349296 29564.4768
117 -263.5119714821 0.205E-03 0.6940040463 0.0110327150 29587.2617
118 -263.5119666980 0.204E-03 0.6939288896 0.0110326363 29661.0583
119 -263.5119620384 0.202E-03 0.6938734737 0.0110323555 29733.0918
120 -263.5119475811 0.201E-03 0.6936771737 0.0110316170 29943.3656
122 -263.5119598006 0.199E-03 0.6937985555 0.0110331090 30030.7750
123 -263.5119812190 0.200E-03 0.6939463301 0.0110355731 30221.9437
124 -263.5119631338 0.200E-03 0.6937515816 0.0110340674 30412.1856
125 -263.5119422571 0.199E-03 0.6935212101 0.0110320584 30544.1081
126 -263.5119417040 0.198E-03 0.6934285406 0.0110330877 30799.8605
128 -263.5119108773 0.197E-03 0.6931178185 0.0110301608 30991.8760
131 -263.5119307162 0.191E-03 0.6932557777 0.0110331680 31036.8126
132 -263.5119199249 0.190E-03 0.6931088575 0.0110324772 31091.4148
134 -263.5119675109 0.190E-03 0.6935642425 0.0110378439 31251.0206
135 -263.5119672575 0.188E-03 0.6935944531 0.0110374835 31362.8096
136 -263.5119699712 0.187E-03 0.6936045822 0.0110380349 31424.2772
137 -263.5119881451 0.187E-03 0.6937811951 0.0110399462 31626.0807
138 -263.5119805659 0.185E-03 0.6936623491 0.0110396495 31719.9001
139 -263.5120023437 0.183E-03 0.6938807349 0.0110415595 31730.2547
140 -263.5120126360 0.182E-03 0.6939456475 0.0110431008 31778.3158
141 -263.5119976994 0.182E-03 0.6937795187 0.0110417944 31867.5377
142 -263.5120156215 0.181E-03 0.6939774391 0.0110433236 32000.5617
143 -263.5120031100 0.180E-03 0.6938670561 0.0110420281 32175.8810
144 -263.5119698177 0.182E-03 0.6935147161 0.0110389668 32249.0721
145 -263.5119611714 0.181E-03 0.6934525689 0.0110378723 32297.2418
146 -263.5119516411 0.180E-03 0.6933345963 0.0110372858 32358.1247
147 -263.5119862458 0.179E-03 0.6936198757 0.0110421383 32534.1964
148 -263.5119977640 0.178E-03 0.6937318695 0.0110432781 32603.9828
149 -263.5119712031 0.179E-03 0.6934287529 0.0110411260 32745.7999
150 -263.5119623726 0.178E-03 0.6933357918 0.0110402058 32777.1547
151 -263.5119728791 0.177E-03 0.6934368690 0.0110414572 32845.2578
152 -263.5119757067 0.176E-03 0.6934798138 0.0110415710 33062.9936
153 -263.5119771964 0.175E-03 0.6934859575 0.0110419191 33170.2311
154 -263.5119940206 0.175E-03 0.6936384449 0.0110439008 33285.6246
155 -263.5119916668 0.173E-03 0.6935744262 0.0110441429 33488.2717
156 -263.5119854299 0.172E-03 0.6936340660 0.0110418852 33495.3107
157 -263.5119955432 0.171E-03 0.6937615067 0.0110425547 33608.6049
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 36.746967 GB ] [ VIRT MEM : 50.665054 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 326825.292994 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41930025
.. >>>>> [ RES MEM : 36.746967 GB ] [ VIRT MEM : 50.665054 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 326825.379710 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41930025
* Number of comb teeth 100
* pt2_n_tasks_max 870
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8985907900971558
Summary at N_det = 41943017
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.42575016
# PT2 -0.08624538 0.00017121
# rPT2 -0.08530341 0.00016934
#
# E+PT2 -263.51199554 0.00017121
# E+rPT2 -263.51105358 0.00016934
# ============ =============================
N_det = 41943017
N_states = 1
* State 1
< S^2 > = 7.023717824585564E-003
E = -263.425750163261
Variance = 0.693761506704469
PT norm = 0.105083560653768
PT2 = -8.624537990101085E-002
rPT2 = -8.530341230288135E-002
E+PT2 = -263.511995543162 +/- 1.712074979950979E-004
E+rPT2 = -263.511053575564 +/- 1.693375785182134E-004
-----
Energy components
=================
State 1
---------
Vnn = 208.270293020158
Ven = -1030.45593165128
Vee = 295.616317408737
Vecp = 0.000000000000000E+000
T = 263.143571059122
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0879 -263.59244752
-0.0896 -263.58685927
-0.0911 -263.58036431
-0.0924 -263.57647050
-0.0933 -263.57873226
-0.0957 -263.57964011
-0.0997 -263.58071665
=========== ===================
* Number of unique beta determinants 5205730
* Number of unique alpha determinants 5271610
.. >>>>> [ RES MEM : 49.920513 GB ] [ VIRT MEM : 65.415443 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 399782.114523 s ] [ CPU TIME: ************** s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 83885735
* Number of threads for diagonalization 72
* Memory(Gb) 126.8228211663663
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
Update outpus
2020-12-10 11:28:58 +01:00
1 -263.4257501453 0.007024 0.108E-02
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