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Ec/imidazole/cc-pvdz/imidazole.fci.out
Mickaël Véril f06a8b89b2 Update out
2020-10-29 14:57:16 +01:00

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Date: 28/10/2020 11:09:03
===============
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 : imidazole
Task server running : tcp://172.28.0.238:41279
* mo_num 90
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.010895 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.046123 s ] [ CPU TIME: 3.082134 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.010895 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.072174 s ] [ CPU TIME: 4.783097 s ] <<<<< ..
* N_int 2
MO map initialized: 8386560
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.011089 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.075225 s ] [ CPU TIME: 4.984984 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011089 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.083001 s ] [ CPU TIME: 5.497237 s ] <<<<< ..
AO map initialized : 10399080
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.011333 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.089149 s ] [ CPU TIME: 5.896811 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011368 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.101178 s ] [ CPU TIME: 6.706848 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.011406 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.106239 s ] [ CPU TIME: 7.008061 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.011448 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.110280 s ] [ CPU TIME: 7.252115 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.011623 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.114754 s ] [ CPU TIME: 7.550555 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.011623 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.115949 s ] [ CPU TIME: 7.632161 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.013096 GB ] [ VIRT MEM : 5.002686 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.230173 s ] [ CPU TIME: 14.751890 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.013237 GB ] [ VIRT MEM : 5.002686 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.234240 s ] [ CPU TIME: 15.015492 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.013264 GB ] [ VIRT MEM : 5.002686 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.237705 s ] [ CPU TIME: 15.244823 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.013275 GB ] [ VIRT MEM : 5.002686 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.240790 s ] [ CPU TIME: 15.448633 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.220470 1.090138 0.000000
C 6.000000 -0.807622 -0.859083 0.000000
C 6.000000 0.551194 -1.021351 0.000000
N 7.000000 -1.007266 0.502268 0.000000
N 7.000000 1.186497 0.201529 0.000000
H 1.000000 0.346620 2.157711 0.000000
H 1.000000 -1.891812 0.974232 0.000000
H 1.000000 -1.621208 -1.558740 0.000000
H 1.000000 1.104255 -1.942086 0.000000
================ ============ ============ ============ ============
Sorting the map
AO integrals provided:
Size of AO map : 67.8052654266357 MB
Number of AO integrals : 5515596
cpu time : 257.252062000000 s
wall time : 4.05224418640137 s ( x 63.4838499770802 )
AO -> MO integrals transformation
---------------------------------
Read mo_coef
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.087730 GB ] [ VIRT MEM : 5.141483 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.189623 s ] [ CPU TIME: 265.271388 s ] <<<<< ..
Buffers : 25.31765 MB / core
28.42105 % in 2.90592813491821 s 37.1810646057129 MB
Molecular integrals provided:
Size of MO map 84.7310371398926 MB
Number of MO integrals: 4462850
cpu time : 275.978895000000 s
wall time : 4.35100412368774 s ( x 63.4287826797302 )
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.563087 GB ] [ VIRT MEM : 5.688526 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.522064 s ] [ CPU TIME: 541.051227 s ] <<<<< ..
* mo_label Canonical
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.563087 GB ] [ VIRT MEM : 5.688526 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.524184 s ] [ CPU TIME: 541.201749 s ] <<<<< ..
* Number of determinants 1
* Dimension of the psi arrays 100000
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.563797 GB ] [ VIRT MEM : 5.688526 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.544354 s ] [ CPU TIME: 542.631575 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.563797 GB ] [ VIRT MEM : 5.688526 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.545145 s ] [ CPU TIME: 542.688210 s ] <<<<< ..
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 0.566814 GB ] [ VIRT MEM : 5.691513 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.567628 s ] [ CPU TIME: 544.286316 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.566982 GB ] [ VIRT MEM : 5.691513 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.592633 s ] [ CPU TIME: 546.031758 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 0.566982 GB ] [ VIRT MEM : 5.691513 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.593428 s ] [ CPU TIME: 546.088570 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.568180 GB ] [ VIRT MEM : 5.694500 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.594555 s ] [ CPU TIME: 546.161585 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 0.580387 GB ] [ VIRT MEM : 5.717960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.597067 s ] [ CPU TIME: 546.336096 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.580387 GB ] [ VIRT MEM : 5.717960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.597829 s ] [ CPU TIME: 546.390781 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 0.580387 GB ] [ VIRT MEM : 5.717960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.613754 s ] [ CPU TIME: 547.518956 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 0.580387 GB ] [ VIRT MEM : 5.717960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.614529 s ] [ CPU TIME: 547.574292 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 1.174313 GB ] [ VIRT MEM : 7.603832 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.026482 s ] [ CPU TIME: 574.099013 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 1.174313 GB ] [ VIRT MEM : 7.603832 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.058159 s ] [ CPU TIME: 574.637165 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.177437 GB ] [ VIRT MEM : 7.670052 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.087378 s ] [ CPU TIME: 576.542910 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.177437 GB ] [ VIRT MEM : 7.670052 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.088740 s ] [ CPU TIME: 576.637293 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 1.177437 GB ] [ VIRT MEM : 7.670052 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.095715 s ] [ CPU TIME: 577.021617 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.177437 GB ] [ VIRT MEM : 7.670052 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.098352 s ] [ CPU TIME: 577.206342 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 1.177620 GB ] [ VIRT MEM : 7.670052 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.103692 s ] [ CPU TIME: 577.582572 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.177620 GB ] [ VIRT MEM : 7.670052 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.104506 s ] [ CPU TIME: 577.639993 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.177620 GB ] [ VIRT MEM : 7.670052 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.123017 s ] [ CPU TIME: 578.933659 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 1.177620 GB ] [ VIRT MEM : 7.670052 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.123833 s ] [ CPU TIME: 578.992799 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.177620 GB ] [ VIRT MEM : 7.670052 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.124194 s ] [ CPU TIME: 579.018391 s ] <<<<< ..
* Nuclear repulsion energy 163.5043497210638
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 1.177620 GB ] [ VIRT MEM : 7.670052 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.129016 s ] [ CPU TIME: 579.359951 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.183235 GB ] [ VIRT MEM : 7.670052 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.138566 s ] [ CPU TIME: 580.042959 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 1.183235 GB ] [ VIRT MEM : 7.670052 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.139356 s ] [ CPU TIME: 580.099376 s ] <<<<< ..
* Target maximum memory (GB) 2000
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.183235 GB ] [ VIRT MEM : 7.670052 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.147946 s ] [ CPU TIME: 580.708372 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.183659 GB ] [ VIRT MEM : 7.670052 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.176753 s ] [ CPU TIME: 582.748290 s ] <<<<< ..
* Energy of state 1 -224.8353567148056
* S^2 of state 1 0.000000000000000
* Saved determinants 1
--------------------------------------------------------------------------------
* Number of unique beta determinants 1
* Number of unique alpha determinants 1
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 1.184509 GB ] [ VIRT MEM : 7.674801 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.219673 s ] [ CPU TIME: 585.782435 s ] <<<<< ..
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 1.184509 GB ] [ VIRT MEM : 7.674801 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.220549 s ] [ CPU TIME: 585.845136 s ] <<<<< ..
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 1.185257 GB ] [ VIRT MEM : 7.677788 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.221740 s ] [ CPU TIME: 585.923520 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.185257 GB ] [ VIRT MEM : 7.677788 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.222121 s ] [ CPU TIME: 585.950806 s ] <<<<< ..
* Number of generators 1
.. >>>>> [ RES MEM : 1.185257 GB ] [ VIRT MEM : 7.677788 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.222489 s ] [ CPU TIME: 585.977712 s ] <<<<< ..
* Number of selectors 1
* Number of comb teeth 1
* Number of core MOs 5
* pt2_n_tasks_max 1
* PT2 Energy denominator -224.8353567148056
* Estimated memory/thread (Gb) 0.1490116119384766E-06
* Number of virtual MOs 0
* Number of active MOs 85
Active MOs:
6 7 8 9 10 11
12 13 14 15 16 17
18 19 20 21 22 23
24 25 26 27 28 29
30 31 32 33 34 35
36 37 38 39 40 41
42 43 44 45 46 47
48 49 50 51 52 53
54 55 56 57 58 59
60 61 62 63 64 65
66 67 68 69 70 71
72 73 74 75 76 77
78 79 80 81 82 83
84 85 86 87 88 89
90
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 1.188351 GB ] [ VIRT MEM : 7.688511 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.259906 s ] [ CPU TIME: 587.952355 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 1.188602 GB ] [ VIRT MEM : 7.688515 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.686094 s ] [ CPU TIME: 600.384671 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.189083 GB ] [ VIRT MEM : 7.688515 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.747083 s ] [ CPU TIME: 604.689244 s ] <<<<< ..
* Number of generators 1
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Saved determinants 5
* Number of unique beta determinants 5
* Number of unique alpha determinants 5
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.189129 GB ] [ VIRT MEM : 7.688519 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.788462 s ] [ CPU TIME: 607.580345 s ] <<<<< ..
* Number of selectors 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.4130542293404974E-11
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -224.83535671
# PT2 -0.89082840 0.00000000
# rPT2 -0.62615884 0.00000000
#
# E+PT2 -225.72618511 0.00000000
# E+rPT2 -225.46151555 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -224.835356714806
Variance = 2.44224735132157
PT norm = 0.650144270036847
PT2 = -0.890828395252283
rPT2 = -0.626158836888225
E+PT2 = -225.726185110058 +/- 0.000000000000000E+000
E+rPT2 = -225.461515551694 +/- 0.000000000000000E+000
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.189129 GB ] [ VIRT MEM : 7.688519 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.790501 s ] [ CPU TIME: 607.724540 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 = 163.504349721064
Ven = -852.571191688901
Vee = 239.643969137376
Vecp = 0.000000000000000E+000
T = 224.587516115656
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.189167 GB ] [ VIRT MEM : 7.688519 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.809652 s ] [ CPU TIME: 609.072710 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.189167 GB ] [ VIRT MEM : 7.688519 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.812908 s ] [ CPU TIME: 609.294796 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.189167 GB ] [ VIRT MEM : 7.688519 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.816400 s ] [ CPU TIME: 609.534341 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.189716 GB ] [ VIRT MEM : 7.688519 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.841242 s ] [ CPU TIME: 611.273509 s ] <<<<< ..
* Energy of state 1 -224.8546821798998
* S^2 of state 1 0.000000000000000
* Saved determinants 5
--------------------------------------------------------------------------------
* Number of unique beta determinants 5
* Number of unique alpha determinants 5
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.189888 GB ] [ VIRT MEM : 7.688519 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.892434 s ] [ CPU TIME: 614.899273 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 1.189888 GB ] [ VIRT MEM : 7.688519 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.892804 s ] [ CPU TIME: 614.926439 s ] <<<<< ..
* Number of selectors 5
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -224.8546821798998
.. >>>>> [ RES MEM : 1.193913 GB ] [ VIRT MEM : 7.691505 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.899942 s ] [ CPU TIME: 615.438238 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 1.193913 GB ] [ VIRT MEM : 7.691505 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.900357 s ] [ CPU TIME: 615.468114 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) 0.4436166398227215E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
4 -225.7009979280 0.00 2.4084555480 0.3701551060 0.2800
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.196686 GB ] [ VIRT MEM : 7.693775 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.199734 s ] [ CPU TIME: 630.317792 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 1.196686 GB ] [ VIRT MEM : 7.693775 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.200117 s ] [ CPU TIME: 630.345324 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 0.3033804709923841E-01
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -224.85468218
# PT2 -0.84631575 0.00000000
# rPT2 -0.61767879 0.00000000
#
# E+PT2 -225.70099793 0.00000000
# E+rPT2 -225.47236097 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -224.854682179900
Variance = 2.40845554795961
PT norm = 0.608403735979569
PT2 = -0.846315748106874
rPT2 = -0.617678790108710
E+PT2 = -225.700997928007 +/- 0.000000000000000E+000
E+rPT2 = -225.472360970009 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -852.527866760656
Vee = 239.574847589694
Vecp = 0.000000000000000E+000
T = 224.593987269999
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6262 -226.26233124
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.196827 GB ] [ VIRT MEM : 7.693775 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.240642 s ] [ CPU TIME: 633.164879 s ] <<<<< ..
* Energy of state 1 -224.8634356354191
* S^2 of state 1 0.3405328792534657E-02
* Saved determinants 10
--------------------------------------------------------------------------------
* Number of unique beta determinants 7
* Number of unique alpha determinants 6
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.196999 GB ] [ VIRT MEM : 7.693775 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.290478 s ] [ CPU TIME: 636.676869 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 1.196999 GB ] [ VIRT MEM : 7.693775 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.290850 s ] [ CPU TIME: 636.704010 s ] <<<<< ..
* Number of selectors 10
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -224.8634356354191
.. >>>>> [ RES MEM : 1.196999 GB ] [ VIRT MEM : 7.693775 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.295106 s ] [ CPU TIME: 637.008893 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 1.196999 GB ] [ VIRT MEM : 7.693775 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.295475 s ] [ CPU TIME: 637.035866 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) 0.4490318521857261E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
9 -225.6889650098 0.00 2.3932585449 0.3450076743 0.3008
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.197327 GB ] [ VIRT MEM : 7.693775 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.615943 s ] [ CPU TIME: 652.623924 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 1.197327 GB ] [ VIRT MEM : 7.693775 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.616327 s ] [ CPU TIME: 652.650651 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 0.4374672785812827E-01
Summary at N_det = 10
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -224.86343564
# PT2 -0.82552937 0.00000000
# rPT2 -0.61377298 0.00000000
#
# E+PT2 -225.68896501 0.00000000
# E+rPT2 -225.47720862 0.00000000
# ============ =============================
N_det = 10
N_states = 1
* State 1
< S^2 > = 3.405328792534657E-003
E = -224.863435635419
Variance = 2.39325854493453
PT norm = 0.587373538951975
PT2 = -0.825529374338974
rPT2 = -0.613772984449752
E+PT2 = -225.688965009758 +/- 0.000000000000000E+000
E+rPT2 = -225.477208619869 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -852.507489537215
Vee = 239.543297007686
Vecp = 0.000000000000000E+000
T = 224.596407173046
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6177 -226.23898654
-0.6262 -226.25609215
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.197369 GB ] [ VIRT MEM : 7.693775 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.657640 s ] [ CPU TIME: 655.461395 s ] <<<<< ..
* Energy of state 1 -224.8730403377965
* S^2 of state 1 0.5730099599701634E-04
* Saved determinants 20
--------------------------------------------------------------------------------
* Number of unique beta determinants 12
* Number of unique alpha determinants 12
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.197464 GB ] [ VIRT MEM : 7.693775 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.710921 s ] [ CPU TIME: 659.166760 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 1.197464 GB ] [ VIRT MEM : 7.693775 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.711305 s ] [ CPU TIME: 659.193952 s ] <<<<< ..
* Number of selectors 20
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -224.8730403377965
.. >>>>> [ RES MEM : 1.197464 GB ] [ VIRT MEM : 7.693775 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.715648 s ] [ CPU TIME: 659.501135 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 1.197464 GB ] [ VIRT MEM : 7.693775 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.716028 s ] [ CPU TIME: 659.527699 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) 0.4598622769117355E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
19 -225.6795690816 0.00 2.3704976225 0.3293937939 0.3084
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.197628 GB ] [ VIRT MEM : 7.693775 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.041360 s ] [ CPU TIME: 676.267324 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 1.197628 GB ] [ VIRT MEM : 7.693775 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.041732 s ] [ CPU TIME: 676.293024 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 0.5848109454909571E-01
Summary at N_det = 20
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -224.87304034
# PT2 -0.80652874 0.00000000
# rPT2 -0.60668911 0.00000000
#
# E+PT2 -225.67956908 0.00000000
# E+rPT2 -225.47972945 0.00000000
# ============ =============================
N_det = 20
N_states = 1
* State 1
< S^2 > = 5.730099599701634E-005
E = -224.873040337796
Variance = 2.37049762250713
PT norm = 0.573928387455376
PT2 = -0.806528743824048
rPT2 = -0.606689114623818
E+PT2 = -225.679569081621 +/- 0.000000000000000E+000
E+rPT2 = -225.479729452420 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -852.492819908563
Vee = 239.510803125488
Vecp = 0.000000000000000E+000
T = 224.604626724215
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6138 -225.69562298
-0.6177 -225.86394461
-0.6262 -226.06394359
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.198460 GB ] [ VIRT MEM : 7.693775 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.084350 s ] [ CPU TIME: 679.209951 s ] <<<<< ..
* Energy of state 1 -224.8847259749828
* S^2 of state 1 0.1545016657252387E-02
* Saved determinants 40
--------------------------------------------------------------------------------
* Number of unique beta determinants 18
* Number of unique alpha determinants 18
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.198513 GB ] [ VIRT MEM : 7.693775 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.137366 s ] [ CPU TIME: 682.868515 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 1.198513 GB ] [ VIRT MEM : 7.693775 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.137731 s ] [ CPU TIME: 682.894727 s ] <<<<< ..
* Number of selectors 40
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -224.8847259749828
.. >>>>> [ RES MEM : 1.198513 GB ] [ VIRT MEM : 7.693775 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.142348 s ] [ CPU TIME: 683.221068 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 1.198513 GB ] [ VIRT MEM : 7.693775 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.142710 s ] [ CPU TIME: 683.246981 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) 0.4815231263637543E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
39 -225.6688387251 0.00 2.3391880918 0.3145298629 0.3850
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.199245 GB ] [ VIRT MEM : 7.693916 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.545489 s ] [ CPU TIME: 705.616349 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 1.199245 GB ] [ VIRT MEM : 7.693916 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.545859 s ] [ CPU TIME: 705.640123 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 0.7643886159264490E-01
Summary at N_det = 40
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -224.88472597
# PT2 -0.78411275 0.00000000
# rPT2 -0.59649672 0.00000000
#
# E+PT2 -225.66883873 0.00000000
# E+rPT2 -225.48122269 0.00000000
# ============ =============================
N_det = 40
N_states = 1
* State 1
< S^2 > = 1.545016657252387E-003
E = -224.884725974983
Variance = 2.33918809179883
PT norm = 0.560829620222833
PT2 = -0.784112750084141
rPT2 = -0.596496718867075
E+PT2 = -225.668838725067 +/- 0.000000000000000E+000
E+rPT2 = -225.481222693850 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -852.550354855347
Vee = 239.523941197702
Vecp = 0.000000000000000E+000
T = 224.637337961599
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6067 -225.56861271
-0.6138 -225.61646811
-0.6177 -225.70651121
-0.6262 -225.86663087
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.200024 GB ] [ VIRT MEM : 7.705799 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.590508 s ] [ CPU TIME: 708.620283 s ] <<<<< ..
* Energy of state 1 -224.8973525971618
* S^2 of state 1 0.5323709182876757E-03
* Saved determinants 80
--------------------------------------------------------------------------------
* Number of unique beta determinants 33
* Number of unique alpha determinants 33
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.200203 GB ] [ VIRT MEM : 7.705799 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.683639 s ] [ CPU TIME: 715.115012 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 1.200203 GB ] [ VIRT MEM : 7.705799 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.683984 s ] [ CPU TIME: 715.140315 s ] <<<<< ..
* Number of selectors 80
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -224.8973525971618
.. >>>>> [ RES MEM : 1.200203 GB ] [ VIRT MEM : 7.705799 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.688504 s ] [ CPU TIME: 715.464104 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 1.200203 GB ] [ VIRT MEM : 7.705799 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.688840 s ] [ CPU TIME: 715.489368 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) 0.5248448252677918E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
78 -225.6581015662 0.00 2.3050283292 0.2988461658 0.6388
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.200912 GB ] [ VIRT MEM : 7.705799 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.473943 s ] [ CPU TIME: 767.767167 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 1.200912 GB ] [ VIRT MEM : 7.705799 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.474318 s ] [ CPU TIME: 767.794289 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 0.9571589941698430E-01
Summary at N_det = 80
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -224.89735260
# PT2 -0.76074897 0.00000000
# rPT2 -0.58571137 0.00000000
#
# E+PT2 -225.65810157 0.00000000
# E+rPT2 -225.48306397 0.00000000
# ============ =============================
N_det = 80
N_states = 1
* State 1
< S^2 > = 5.323709182876757E-004
E = -224.897352597162
Variance = 2.30502832916077
PT norm = 0.546668241059786
PT2 = -0.760748969084922
rPT2 = -0.585711371466440
E+PT2 = -225.658101566247 +/- 0.000000000000000E+000
E+rPT2 = -225.483063968628 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -852.574877662601
Vee = 239.514618551984
Vecp = 0.000000000000000E+000
T = 224.658556792392
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5965 -225.58305663
-0.6067 -225.57619135
-0.6138 -225.59952661
-0.6177 -225.65379838
-0.6262 -225.76312278
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.205318 GB ] [ VIRT MEM : 7.705868 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.527337 s ] [ CPU TIME: 771.520007 s ] <<<<< ..
* Energy of state 1 -224.9112710735734
* S^2 of state 1 0.4801798471140986E-02
* Saved determinants 160
--------------------------------------------------------------------------------
* Number of unique beta determinants 67
* Number of unique alpha determinants 66
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.205376 GB ] [ VIRT MEM : 7.705868 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.583166 s ] [ CPU TIME: 775.397469 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 1.205376 GB ] [ VIRT MEM : 7.705868 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.583539 s ] [ CPU TIME: 775.424218 s ] <<<<< ..
* Number of selectors 160
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -224.9112710735734
.. >>>>> [ RES MEM : 1.205376 GB ] [ VIRT MEM : 7.705868 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.588450 s ] [ CPU TIME: 775.771810 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 1.205376 GB ] [ VIRT MEM : 7.705868 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.588817 s ] [ CPU TIME: 775.798110 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) 0.6114882230758667E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
155 -225.6481073784 0.00 2.2713775056 0.2829717379 0.9218
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.205582 GB ] [ VIRT MEM : 7.705868 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.531875 s ] [ CPU TIME: 838.730313 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 1.205582 GB ] [ VIRT MEM : 7.705868 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.532268 s ] [ CPU TIME: 838.757415 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 0.1167492303329912
Summary at N_det = 160
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -224.91127107
# PT2 -0.73683630 0.00000000
# rPT2 -0.57431998 0.00000000
#
# E+PT2 -225.64810738 0.00000000
# E+rPT2 -225.48559106 0.00000000
# ============ =============================
N_det = 160
N_states = 1
* State 1
< S^2 > = 4.801798471140986E-003
E = -224.911271073573
Variance = 2.27137750561114
PT norm = 0.531950879187600
PT2 = -0.736836304842853
rPT2 = -0.574319981566421
E+PT2 = -225.648107378416 +/- 0.000000000000000E+000
E+rPT2 = -225.485591055140 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -852.593184845876
Vee = 239.502895421162
Vecp = 0.000000000000000E+000
T = 224.674668630077
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5857 -225.61299924
-0.5965 -225.59876207
-0.6067 -225.58902502
-0.6138 -225.60022999
-0.6177 -225.63519244
-0.6262 -225.71104711
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.209885 GB ] [ VIRT MEM : 7.711483 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.636971 s ] [ CPU TIME: 846.158708 s ] <<<<< ..
* Energy of state 1 -224.9295205665536
* S^2 of state 1 0.1448774443239312E-01
* Saved determinants 320
--------------------------------------------------------------------------------
* Number of unique beta determinants 124
* Number of unique alpha determinants 124
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.210068 GB ] [ VIRT MEM : 7.711483 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.693926 s ] [ CPU TIME: 850.043457 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 1.210068 GB ] [ VIRT MEM : 7.711483 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.694317 s ] [ CPU TIME: 850.071189 s ] <<<<< ..
* Number of selectors 320
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -224.9295205665536
.. >>>>> [ RES MEM : 1.210068 GB ] [ VIRT MEM : 7.711483 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.698913 s ] [ CPU TIME: 850.396155 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 1.210068 GB ] [ VIRT MEM : 7.711483 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.699299 s ] [ CPU TIME: 850.423708 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) 0.7847750186920166E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
151 -225.6369792880 0.416E-02 2.2331818032 0.2647183926 1.0543
313 -225.6373309920 0.00 2.2263934427 0.2652417521 1.6560
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.210182 GB ] [ VIRT MEM : 7.711483 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.375898 s ] [ CPU TIME: 964.955222 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 1.210182 GB ] [ VIRT MEM : 7.711483 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.376311 s ] [ CPU TIME: 964.982227 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 0.1440715523060820
Summary at N_det = 320
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -224.92952057
# PT2 -0.70781043 0.00000000
# rPT2 -0.55942702 0.00000000
#
# E+PT2 -225.63733099 0.00000000
# E+rPT2 -225.48894759 0.00000000
# ============ =============================
N_det = 320
N_states = 1
* State 1
< S^2 > = 1.448774443239312E-002
E = -224.929520566554
Variance = 2.22639344272588
PT norm = 0.515016263894792
PT2 = -0.707810425441260
rPT2 = -0.559427021974105
E+PT2 = -225.637330991995 +/- 0.000000000000000E+000
E+rPT2 = -225.488947588528 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -852.571308612588
Vee = 239.458754016687
Vecp = 0.000000000000000E+000
T = 224.678684308283
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5743 -225.61502968
-0.5857 -225.61420885
-0.5965 -225.60654759
-0.6067 -225.59865945
-0.6138 -225.60371656
-0.6177 -225.62623965
-0.6262 -225.67856170
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.221310 GB ] [ VIRT MEM : 7.846825 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.583493 s ] [ CPU TIME: 979.631563 s ] <<<<< ..
* Energy of state 1 -224.9545586724030
* S^2 of state 1 0.2353777493539711E-01
* Saved determinants 640
--------------------------------------------------------------------------------
* Number of unique beta determinants 205
* Number of unique alpha determinants 204
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.221310 GB ] [ VIRT MEM : 7.846825 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.647659 s ] [ CPU TIME: 983.828613 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 1.221310 GB ] [ VIRT MEM : 7.846825 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.648042 s ] [ CPU TIME: 983.855742 s ] <<<<< ..
* Number of selectors 640
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -224.9545586724030
.. >>>>> [ RES MEM : 1.221310 GB ] [ VIRT MEM : 7.846825 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.653095 s ] [ CPU TIME: 984.218778 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 1.221310 GB ] [ VIRT MEM : 7.846825 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.653461 s ] [ CPU TIME: 984.245363 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) 0.1131348609924316E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -225.4814500724 0.165 2.0973304740 0.1743396921 1.0734
428 -225.6209827695 0.321E-02 2.1601039119 0.2409912444 2.0763
630 -225.6238988868 0.00 2.1641740417 0.2424314635 2.8367
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.222244 GB ] [ VIRT MEM : 7.846825 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.508620 s ] [ CPU TIME: 1180.210357 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 1.222244 GB ] [ VIRT MEM : 7.846825 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.508999 s ] [ CPU TIME: 1180.236232 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 0.1811755923470195
Summary at N_det = 640
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -224.95455867
# PT2 -0.66934021 0.00000000
# rPT2 -0.53873411 0.00000000
#
# E+PT2 -225.62389889 0.00000000
# E+rPT2 -225.49329279 0.00000000
# ============ =============================
N_det = 640
N_states = 1
* State 1
< S^2 > = 2.353777493539711E-002
E = -224.954558672403
Variance = 2.16417404170490
PT norm = 0.492373296866571
PT2 = -0.669340214372337
rPT2 = -0.538734114559855
E+PT2 = -225.623898886775 +/- 0.000000000000000E+000
E+rPT2 = -225.493292786963 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -852.651878088675
Vee = 239.472579613070
Vecp = 0.000000000000000E+000
T = 224.720390082138
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5594 -225.60641883
-0.5743 -225.60970875
-0.5857 -225.61081524
-0.5965 -225.60760394
-0.6067 -225.60282461
-0.6138 -225.60526404
-0.6177 -225.61960824
=========== ===================
* Number of unique alpha determinants 363
* Number of unique beta determinants 364
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.222546 GB ] [ VIRT MEM : 7.846825 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.558552 s ] [ CPU TIME: 1183.664061 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 1.222546 GB ] [ VIRT MEM : 7.846825 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.559606 s ] [ CPU TIME: 1183.738888 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 1.222546 GB ] [ VIRT MEM : 7.846825 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.560898 s ] [ CPU TIME: 1183.830291 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.222546 GB ] [ VIRT MEM : 7.846825 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.561662 s ] [ CPU TIME: 1183.884332 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.222546 GB ] [ VIRT MEM : 7.846825 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.562013 s ] [ CPU TIME: 1183.908949 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) 0.2897430211305618E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -224.9546863023 0.023543 0.173E-01
2 -224.9871125099 0.029801 0.113E-02
3 -224.9873940669 0.029236 0.392E-04
4 -224.9874205682 0.029703 0.607E-06
5 -224.9874211960 0.029723 0.143E-07
6 -224.9874212136 0.029723 0.402E-09
7 -224.9874212141 0.029723 0.749E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.223152 GB ] [ VIRT MEM : 7.846825 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.650937 s ] [ CPU TIME: 1190.228816 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.223152 GB ] [ VIRT MEM : 7.846825 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.651329 s ] [ CPU TIME: 1190.256919 s ] <<<<< ..
* Energy of state 1 -224.9874212141233
* S^2 of state 1 0.2972263793388948E-01
* Saved determinants 1280
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.223366 GB ] [ VIRT MEM : 7.846825 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.726768 s ] [ CPU TIME: 1194.782608 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 1.223366 GB ] [ VIRT MEM : 7.846825 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.727152 s ] [ CPU TIME: 1194.810373 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 49
* pt2_n_tasks_max 1
* PT2 Energy denominator -224.9874212141233
.. >>>>> [ RES MEM : 1.223366 GB ] [ VIRT MEM : 7.846825 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.738692 s ] [ CPU TIME: 1195.635761 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 1.223366 GB ] [ VIRT MEM : 7.846825 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.739072 s ] [ CPU TIME: 1195.663123 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 49
* pt2_n_tasks_max 1
* Number of tasks 1280
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1824638843536377E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -225.6086073870 0.349E-03 2.0788500844 0.2154988183 1.7356
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.225052 GB ] [ VIRT MEM : 7.859386 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.877963 s ] [ CPU TIME: 1341.308150 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 1.225052 GB ] [ VIRT MEM : 7.859386 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.878341 s ] [ CPU TIME: 1341.330691 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 49
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.2292457053127466
Summary at N_det = 1280
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -224.98742121
# PT2 -0.62147274 0.00012873
# rPT2 -0.51126090 0.00010590
#
# E+PT2 -225.60889396 0.00012873
# E+rPT2 -225.49868212 0.00010590
# ============ =============================
N_det = 1280
N_states = 1
* State 1
< S^2 > = 2.972263793388948E-002
E = -224.987421214123
Variance = 2.07987462041027
PT norm = 0.464293755518855
PT2 = -0.621472744781646
rPT2 = -0.511260901314285
E+PT2 = -225.608893958905 +/- 1.287309004385350E-004
E+rPT2 = -225.498682115438 +/- 1.059017901232803E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -852.644956931531
Vee = 239.413769236280
Vecp = 0.000000000000000E+000
T = 224.739416760064
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5387 -225.59897446
-0.5594 -225.60189458
-0.5743 -225.60464556
-0.5857 -225.60623870
-0.5965 -225.60526975
-0.6067 -225.60284352
-0.6138 -225.60433737
=========== ===================
* Number of unique alpha determinants 642
* Number of unique beta determinants 642
.. >>>>> [ RES MEM : 1.225201 GB ] [ VIRT MEM : 7.859386 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.934442 s ] [ CPU TIME: 1344.956735 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) 0.5416225641965866E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -224.9874626408 0.029709 0.207E-01
2 -225.0290144274 0.035706 0.160E-02
3 -225.0294627852 0.034821 0.447E-04
4 -225.0295053988 0.035350 0.109E-05
5 -225.0295066315 0.035370 0.375E-07
6 -225.0295066789 0.035370 0.827E-09
7 -225.0295066800 0.035370 0.175E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.228439 GB ] [ VIRT MEM : 7.859386 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.973746 s ] [ CPU TIME: 1347.723564 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.228439 GB ] [ VIRT MEM : 7.859386 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.974158 s ] [ CPU TIME: 1347.753026 s ] <<<<< ..
* Energy of state 1 -225.0295066799959
* S^2 of state 1 0.3536978771397637E-01
* Saved determinants 2560
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.228584 GB ] [ VIRT MEM : 7.859386 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.083679 s ] [ CPU TIME: 1353.669477 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 1.228584 GB ] [ VIRT MEM : 7.859386 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.084067 s ] [ CPU TIME: 1353.697520 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 64
* pt2_n_tasks_max 1
* PT2 Energy denominator -225.0295066799959
.. >>>>> [ RES MEM : 1.228584 GB ] [ VIRT MEM : 7.859386 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.094519 s ] [ CPU TIME: 1354.445550 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 1.228584 GB ] [ VIRT MEM : 7.859386 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.094890 s ] [ CPU TIME: 1354.472496 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 64
* pt2_n_tasks_max 1
* Number of tasks 2560
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.3210977911949157E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -225.5927941315 0.764E-03 1.9700788351 0.1849352425 3.1293
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.246227 GB ] [ VIRT MEM : 7.867226 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.628152 s ] [ CPU TIME: 1598.585314 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 1.246227 GB ] [ VIRT MEM : 7.867226 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.628530 s ] [ CPU TIME: 1598.611198 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 64
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.2898071040663510
Summary at N_det = 2560
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.02950668
# PT2 -0.56376856 0.00021314
# rPT2 -0.47577828 0.00017987
#
# E+PT2 -225.59327524 0.00021314
# E+rPT2 -225.50528496 0.00017987
# ============ =============================
N_det = 2560
N_states = 1
* State 1
< S^2 > = 3.536978771397637E-002
E = -225.029506679996
Variance = 1.97455438782545
PT norm = 0.430046124765216
PT2 = -0.563768559954511
rPT2 = -0.475778281798775
E+PT2 = -225.593275239950 +/- 2.131391014977041E-004
E+rPT2 = -225.505284961795 +/- 1.798733783645095E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -852.671943889183
Vee = 239.359754230124
Vecp = 0.000000000000000E+000
T = 224.778333258000
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5113 -225.59382101
-0.5387 -225.59585950
-0.5594 -225.59810012
-0.5743 -225.60028332
-0.5857 -225.60182514
-0.5965 -225.60184420
-0.6067 -225.60079806
=========== ===================
* Number of unique alpha determinants 1074
* Number of unique beta determinants 1074
.. >>>>> [ RES MEM : 1.246292 GB ] [ VIRT MEM : 7.867226 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.687458 s ] [ CPU TIME: 1602.631606 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) 0.1008750125765800E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -225.0295229319 0.035390 0.219E-01
2 -225.0796956010 0.037381 0.147E-02
3 -225.0801943007 0.036128 0.392E-04
4 -225.0802382584 0.036447 0.606E-06
5 -225.0802390989 0.036456 0.190E-07
6 -225.0802391231 0.036454 0.546E-09
7 -225.0802391238 0.036454 0.175E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.252171 GB ] [ VIRT MEM : 7.872982 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.761844 s ] [ CPU TIME: 1607.955803 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.250977 GB ] [ VIRT MEM : 7.870682 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.762429 s ] [ CPU TIME: 1607.998222 s ] <<<<< ..
* Energy of state 1 -225.0802391237857
* S^2 of state 1 0.3645387111518927E-01
* Saved determinants 5120
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.248062 GB ] [ VIRT MEM : 7.867226 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.934684 s ] [ CPU TIME: 1616.405323 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 1.248062 GB ] [ VIRT MEM : 7.867226 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.935088 s ] [ CPU TIME: 1616.434425 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 79
* pt2_n_tasks_max 1
* PT2 Energy denominator -225.0802391237857
.. >>>>> [ RES MEM : 1.249561 GB ] [ VIRT MEM : 7.868740 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.944407 s ] [ CPU TIME: 1617.101988 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 1.249561 GB ] [ VIRT MEM : 7.868740 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.944789 s ] [ CPU TIME: 1617.129860 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 79
* pt2_n_tasks_max 1
* Number of tasks 5120
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.5983611345291138E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -225.5808982692 0.155E-02 1.8456474326 0.1548293650 5.7957
19 -225.5810110735 0.169E-03 1.8463360190 0.1548423830 6.9974
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.304996 GB ] [ VIRT MEM : 7.929977 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.424985 s ] [ CPU TIME: 2140.494476 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 1.304996 GB ] [ VIRT MEM : 7.929977 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.425376 s ] [ CPU TIME: 2140.523091 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 79
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.3608823713633518
Summary at N_det = 5120
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.08023912
# PT2 -0.50082929 0.00012621
# rPT2 -0.43368332 0.00010929
#
# E+PT2 -225.58106841 0.00012621
# E+rPT2 -225.51392244 0.00010929
# ============ =============================
N_det = 5120
N_states = 1
* State 1
< S^2 > = 3.645387111518927E-002
E = -225.080239123786
Variance = 1.84720938965504
PT norm = 0.393480862801482
PT2 = -0.500829288182231
rPT2 = -0.433683318840410
E+PT2 = -225.581068411968 +/- 1.262072840208555E-004
E+rPT2 = -225.513922442626 +/- 1.092867272092990E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -852.683950316761
Vee = 239.284194293993
Vecp = 0.000000000000000E+000
T = 224.815167177919
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4758 -225.60291008
-0.5113 -225.59912539
-0.5387 -225.59859109
-0.5594 -225.59922302
-0.5743 -225.60029278
-0.5857 -225.60120395
-0.5965 -225.60127840
=========== ===================
* Number of unique alpha determinants 1768
* Number of unique beta determinants 1769
.. >>>>> [ RES MEM : 1.307781 GB ] [ VIRT MEM : 7.929977 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.569461 s ] [ CPU TIME: 2150.670087 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) 0.1893080025911331E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -225.0802456053 0.036456 0.232E-01
2 -225.1384957054 0.039252 0.145E-02
3 -225.1390814880 0.037906 0.427E-04
4 -225.1391330313 0.038163 0.825E-06
5 -225.1391343793 0.038173 0.328E-07
6 -225.1391344334 0.038170 0.108E-08
7 -225.1391344351 0.038171 0.309E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.318157 GB ] [ VIRT MEM : 7.939156 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.715121 s ] [ CPU TIME: 2161.124536 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.315807 GB ] [ VIRT MEM : 7.934566 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.715888 s ] [ CPU TIME: 2161.180107 s ] <<<<< ..
* Energy of state 1 -225.1391344350911
* S^2 of state 1 0.3817127766922874E-01
* Saved determinants 10240
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.317127 GB ] [ VIRT MEM : 7.934566 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33.108051 s ] [ CPU TIME: 2181.202053 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 1.317127 GB ] [ VIRT MEM : 7.934566 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33.108455 s ] [ CPU TIME: 2181.231065 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 95
* pt2_n_tasks_max 2
* PT2 Energy denominator -225.1391344350911
.. >>>>> [ RES MEM : 1.316376 GB ] [ VIRT MEM : 7.930660 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33.119021 s ] [ CPU TIME: 2181.977982 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 1.316376 GB ] [ VIRT MEM : 7.930660 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33.119418 s ] [ CPU TIME: 2182.006821 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 95
* pt2_n_tasks_max 2
* Number of tasks 10667
* Number of fragmented tasks 427
* Number of threads for PT2 72
* Memory (Gb) 0.1153251409530640
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -225.5716445611 0.309E-02 1.6932668071 0.1251010662 5.5187
7 -225.5726855356 0.898E-03 1.6985001353 0.1252708795 6.7314
9 -225.5724323953 0.507E-03 1.6974142302 0.1252154866 7.7374
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.458092 GB ] [ VIRT MEM : 8.059273 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 41.790030 s ] [ CPU TIME: 2794.416257 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 1.458092 GB ] [ VIRT MEM : 8.059273 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 41.790444 s ] [ CPU TIME: 2794.446541 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 95
* pt2_n_tasks_max 2
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.4411172643340290
Summary at N_det = 10240
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.13913444
# PT2 -0.43306354 0.00037219
# rPT2 -0.38487753 0.00033078
#
# E+PT2 -225.57219798 0.00037219
# E+rPT2 -225.52401197 0.00033078
# ============ =============================
N_det = 10240
N_states = 1
* State 1
< S^2 > = 3.817127766922874E-002
E = -225.139134435091
Variance = 1.69575563009074
PT norm = 0.353833709860418
PT2 = -0.433063540784933
rPT2 = -0.384877530480002
E+PT2 = -225.572197975876 +/- 3.721941003048652E-004
E+rPT2 = -225.524011965571 +/- 3.307808963204839E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -852.704181642347
Vee = 239.200825829702
Vecp = 0.000000000000000E+000
T = 224.859871656491
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4337 -225.60357693
-0.4758 -225.60329939
-0.5113 -225.60129689
-0.5387 -225.60052619
-0.5594 -225.60057806
-0.5743 -225.60106041
-0.5857 -225.60155492
=========== ===================
* Number of unique alpha determinants 2996
* Number of unique beta determinants 2995
.. >>>>> [ RES MEM : 1.458652 GB ] [ VIRT MEM : 8.059273 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 41.892823 s ] [ CPU TIME: 2801.649629 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) 0.3613587096333504E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -225.1391440690 0.038185 0.237E-01
2 -225.2044218072 0.038870 0.144E-02
3 -225.2050995004 0.037540 0.448E-04
4 -225.2051609234 0.037743 0.686E-06
5 -225.2051622324 0.037744 0.208E-07
6 -225.2051622691 0.037739 0.638E-09
7 -225.2051622702 0.037739 0.206E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.479927 GB ] [ VIRT MEM : 8.082424 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.256464 s ] [ CPU TIME: 2827.735765 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.472622 GB ] [ VIRT MEM : 8.068554 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.257889 s ] [ CPU TIME: 2827.838678 s ] <<<<< ..
* Energy of state 1 -225.2051622701586
* S^2 of state 1 0.3773942216082476E-01
* Saved determinants 20480
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.468155 GB ] [ VIRT MEM : 8.063183 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.675982 s ] [ CPU TIME: 2845.948148 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 1.468155 GB ] [ VIRT MEM : 8.063183 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.676421 s ] [ CPU TIME: 2845.980322 s ] <<<<< ..
* Number of selectors 20480
* Number of comb teeth 100
* pt2_n_tasks_max 3
* PT2 Energy denominator -225.2051622701586
.. >>>>> [ RES MEM : 1.467899 GB ] [ VIRT MEM : 8.063183 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.688224 s ] [ CPU TIME: 2846.827257 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 1.467899 GB ] [ VIRT MEM : 8.063183 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.688644 s ] [ CPU TIME: 2846.857750 s ] <<<<< ..
* Number of selectors 20480
* Number of comb teeth 100
* pt2_n_tasks_max 3
* Number of tasks 21748
* Number of fragmented tasks 634
* Number of threads for PT2 72
* Memory (Gb) 0.2262656152248383
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -225.5671025444 0.392E-03 1.5189493192 0.0968418683 7.4871
6 -225.5681344871 0.116E-02 1.5232617259 0.0971546247 8.9065
9 -225.5672538536 0.100E-02 1.5183923864 0.0969854940 10.5254
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.742355 GB ] [ VIRT MEM : 8.311306 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53.557494 s ] [ CPU TIME: 3619.420423 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 1.742355 GB ] [ VIRT MEM : 8.311306 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53.557917 s ] [ CPU TIME: 3619.451344 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 0.5284614001362293
Summary at N_det = 20480
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.20516227
# PT2 -0.36195880 0.00090301
# rPT2 -0.32997224 0.00082321
#
# E+PT2 -225.56712107 0.00090301
# E+rPT2 -225.53513451 0.00082321
# ============ =============================
N_det = 20480
N_states = 1
* State 1
< S^2 > = 3.773942216082476E-002
E = -225.205162270159
Variance = 1.51844469262310
PT norm = 0.311347234539077
PT2 = -0.361958795990863
rPT2 = -0.329972243477481
E+PT2 = -225.567121066149 +/- 9.030067759687425E-004
E+rPT2 = -225.535134513636 +/- 8.232074342221403E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -852.700047997804
Vee = 239.095882732013
Vecp = 0.000000000000000E+000
T = 224.894653274569
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3849 -225.60197930
-0.4337 -225.60264412
-0.4758 -225.60278788
-0.5113 -225.60179904
-0.5387 -225.60125919
-0.5594 -225.60119581
-0.5743 -225.60144005
=========== ===================
* Number of unique alpha determinants 5346
* Number of unique beta determinants 5347
.. >>>>> [ RES MEM : 1.743450 GB ] [ VIRT MEM : 8.311306 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53.779889 s ] [ CPU TIME: 3635.204473 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) 0.7024173438549042E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -225.2051657847 0.037739 0.226E-01
2 -225.2747336937 0.034765 0.122E-02
3 -225.2754116496 0.033573 0.447E-04
4 -225.2754771446 0.033683 0.889E-06
5 -225.2754789105 0.033669 0.482E-07
6 -225.2754789899 0.033662 0.157E-08
7 -225.2754789927 0.033662 0.546E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.776955 GB ] [ VIRT MEM : 8.355312 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54.942221 s ] [ CPU TIME: 3718.681876 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.762291 GB ] [ VIRT MEM : 8.327473 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54.944583 s ] [ CPU TIME: 3718.851994 s ] <<<<< ..
* Energy of state 1 -225.2754789927349
* S^2 of state 1 0.3366213091306445E-01
* Saved determinants 40960
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.751534 GB ] [ VIRT MEM : 8.312744 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 55.758283 s ] [ CPU TIME: 3756.492766 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 1.751534 GB ] [ VIRT MEM : 8.312744 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 55.758757 s ] [ CPU TIME: 3756.527357 s ] <<<<< ..
* Number of selectors 40960
* Number of comb teeth 100
* pt2_n_tasks_max 5
* PT2 Energy denominator -225.2754789927349
.. >>>>> [ RES MEM : 1.750568 GB ] [ VIRT MEM : 8.312744 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 55.772398 s ] [ CPU TIME: 3757.506384 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 1.750568 GB ] [ VIRT MEM : 8.312744 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 55.772864 s ] [ CPU TIME: 3757.540110 s ] <<<<< ..
* Number of selectors 40960
* Number of comb teeth 100
* pt2_n_tasks_max 5
* Number of tasks 57213
* Number of fragmented tasks 13496
* Number of threads for PT2 72
* Memory (Gb) 0.4481462657451630
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -225.5651020197 0.195E-02 1.3084366939 0.0715673041 9.1842
7 -225.5653679310 0.846E-03 1.3101623004 0.0715815064 12.4117
8 -225.5660423590 0.892E-03 1.3122696766 0.0717769132 13.5849
13 -225.5666873364 0.644E-03 1.3157252662 0.0718921781 15.5409
14 -225.5666886341 0.595E-03 1.3160911075 0.0718835361 19.6131
15 -225.5665685886 0.567E-03 1.3156990955 0.0718554679 21.2520
19 -225.5667017759 0.602E-03 1.3160668756 0.0718934998 22.2858
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.048687 GB ] [ VIRT MEM : 8.554893 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 79.200608 s ] [ CPU TIME: 5421.018712 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 2.048687 GB ] [ VIRT MEM : 8.554893 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 79.201088 s ] [ CPU TIME: 5421.052702 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 0.6184267413988522
Summary at N_det = 40960
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.27547899
# PT2 -0.29106823 0.00043726
# rPT2 -0.27155826 0.00040796
#
# E+PT2 -225.56654722 0.00043726
# E+rPT2 -225.54703726 0.00040796
# ============ =============================
N_det = 40960
N_states = 1
* State 1
< S^2 > = 3.366213091306445E-002
E = -225.275478992735
Variance = 1.31554044414047
PT norm = 0.268038217440510
PT2 = -0.291068226976391
rPT2 = -0.271558263139707
E+PT2 = -225.566547219711 +/- 4.372647072790682E-004
E+rPT2 = -225.547037255875 +/- 4.079553638488604E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -852.727254299886
Vee = 239.003090873518
Vecp = 0.000000000000000E+000
T = 224.944334712570
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3300 -225.60237141
-0.3849 -225.60220586
-0.4337 -225.60247178
-0.4758 -225.60259142
-0.5113 -225.60203779
-0.5387 -225.60166929
-0.5594 -225.60158557
=========== ===================
* Number of unique alpha determinants 10003
* Number of unique beta determinants 10000
.. >>>>> [ RES MEM : 2.054420 GB ] [ VIRT MEM : 8.554893 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 79.782308 s ] [ CPU TIME: 5462.594174 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) 0.1383175700902939
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -225.2754813530 0.033664 0.202E-01
2 -225.3448863654 0.026654 0.101E-02
3 -225.3455382254 0.025710 0.447E-04
4 -225.3456070385 0.025725 0.101E-05
5 -225.3456090727 0.025707 0.621E-07
6 -225.3456091781 0.025701 0.219E-08
7 -225.3456091823 0.025701 0.869E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.118969 GB ] [ VIRT MEM : 8.648731 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 83.412188 s ] [ CPU TIME: 5723.293747 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.089664 GB ] [ VIRT MEM : 8.593060 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 83.416366 s ] [ CPU TIME: 5723.594404 s ] <<<<< ..
* Energy of state 1 -225.3456091823058
* S^2 of state 1 0.2570056796130103E-01
* Saved determinants 81920
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.059505 GB ] [ VIRT MEM : 8.557869 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 84.606467 s ] [ CPU TIME: 5770.119931 s ] <<<<< ..
* Number of generators 81920
.. >>>>> [ RES MEM : 2.059505 GB ] [ VIRT MEM : 8.557869 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 84.607048 s ] [ CPU TIME: 5770.161913 s ] <<<<< ..
* Number of selectors 81920
* Number of comb teeth 100
* pt2_n_tasks_max 9
* PT2 Energy denominator -225.3456091823058
.. >>>>> [ RES MEM : 2.071079 GB ] [ VIRT MEM : 8.567657 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 84.634293 s ] [ CPU TIME: 5772.118122 s ] <<<<< ..
* Number of generators 81920
.. >>>>> [ RES MEM : 2.071079 GB ] [ VIRT MEM : 8.567657 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 84.634822 s ] [ CPU TIME: 5772.157090 s ] <<<<< ..
* Number of selectors 81920
* Number of comb teeth 100
* pt2_n_tasks_max 9
* Number of tasks 134824
* Number of fragmented tasks 22609
* Number of threads for PT2 72
* Memory (Gb) 0.8919075667858124
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -225.5700340258 0.288E-02 1.1067353599 0.0505132695 10.5780
4 -225.5712139670 0.232E-02 1.1105945356 0.0508665469 14.3599
6 -225.5706721628 0.132E-02 1.1044735901 0.0508562728 16.3157
7 -225.5706146084 0.110E-02 1.1062875849 0.0507780698 18.7497
9 -225.5707483095 0.936E-03 1.1072171465 0.0508127135 23.3258
13 -225.5705079675 0.619E-03 1.1063243806 0.0507307550 26.7657
15 -225.5703224759 0.549E-03 1.1046662060 0.0507068769 29.5808
19 -225.5700898727 0.511E-03 1.1040753517 0.0506248040 33.2727
20 -225.5700277793 0.488E-03 1.1038770565 0.0506002985 35.6957
22 -225.5699961291 0.443E-03 1.1046977778 0.0505474553 37.3876
24 -225.5700690778 0.408E-03 1.1050272225 0.0505659899 41.6108
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.777737 GB ] [ VIRT MEM : 9.205807 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 126.720792 s ] [ CPU TIME: 8752.763129 s ] <<<<< ..
* Number of generators 81920
.. >>>>> [ RES MEM : 2.777737 GB ] [ VIRT MEM : 9.205807 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 126.721377 s ] [ CPU TIME: 8752.804310 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 0.7047551024185653
Summary at N_det = 81920
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.34560918
# PT2 -0.22457410 0.00038491
# rPT2 -0.21376140 0.00036638
#
# E+PT2 -225.57018328 0.00038491
# E+rPT2 -225.55937058 0.00036638
# ============ =============================
N_det = 81920
N_states = 1
* State 1
< S^2 > = 2.570056796130103E-002
E = -225.345609182306
Variance = 1.10585483703696
PT norm = 0.224906668194452
PT2 = -0.224574095141330
rPT2 = -0.213761400224761
E+PT2 = -225.570183277447 +/- 3.849089544224270E-004
E+rPT2 = -225.559370582531 +/- 3.663765271083767E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -852.781176212832
Vee = 238.924081917958
Vecp = 0.000000000000000E+000
T = 225.007135391505
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2716 -225.60498533
-0.3300 -225.60385554
-0.3849 -225.60330617
-0.4337 -225.60320048
-0.4758 -225.60314214
-0.5113 -225.60271358
-0.5387 -225.60239817
=========== ===================
* Number of unique beta determinants 20077
* Number of unique alpha determinants 20076
.. >>>>> [ RES MEM : 2.774605 GB ] [ VIRT MEM : 9.195473 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 128.916101 s ] [ CPU TIME: 8910.134960 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) 0.2767203077673912
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -225.3456121686 0.025699 0.161E-01
2 -225.4067708401 0.015460 0.661E-03
3 -225.4072844342 0.014898 0.413E-04
4 -225.4073463084 0.014857 0.101E-05
5 -225.4073482795 0.014837 0.647E-07
6 -225.4073483924 0.014830 0.227E-08
7 -225.4073483974 0.014830 0.971E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.912518 GB ] [ VIRT MEM : 9.389816 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 143.712792 s ] [ CPU TIME: 9969.682363 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.854118 GB ] [ VIRT MEM : 9.278969 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 143.720813 s ] [ CPU TIME: 9970.259638 s ] <<<<< ..
* Energy of state 1 -225.4073483973960
* S^2 of state 1 0.1482982083176544E-01
* Saved determinants 163840
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.784485 GB ] [ VIRT MEM : 9.205235 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 145.911642 s ] [ CPU TIME: 10033.182845 s ] <<<<< ..
* Number of generators 163840
.. >>>>> [ RES MEM : 2.784485 GB ] [ VIRT MEM : 9.205235 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 145.912443 s ] [ CPU TIME: 10033.240597 s ] <<<<< ..
* Number of selectors 163840
* Number of comb teeth 100
* pt2_n_tasks_max 17
* PT2 Energy denominator -225.4073483973960
.. >>>>> [ RES MEM : 2.798431 GB ] [ VIRT MEM : 9.219776 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 145.964966 s ] [ CPU TIME: 10037.012253 s ] <<<<< ..
* Number of generators 163840
.. >>>>> [ RES MEM : 2.798431 GB ] [ VIRT MEM : 9.219776 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 145.965721 s ] [ CPU TIME: 10037.066872 s ] <<<<< ..
* Number of selectors 163840
* Number of comb teeth 100
* pt2_n_tasks_max 17
* Number of tasks 289515
* Number of fragmented tasks 34772
* Number of threads for PT2 72
* Memory (Gb) 1.779430168867111
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -225.5727487955 0.192E-02 0.8866478208 0.0339922390 22.0696
5 -225.5745128466 0.173E-02 0.8970379502 0.0343315561 31.0999
6 -225.5750872638 0.152E-02 0.9005109873 0.0344176406 32.6462
9 -225.5753724334 0.106E-02 0.9041367404 0.0344365459 37.0015
10 -225.5760609716 0.125E-02 0.9104342897 0.0345075407 38.5689
11 -225.5764799873 0.120E-02 0.9124536915 0.0345909352 41.7773
12 -225.5766533112 0.111E-02 0.9134338692 0.0346185336 43.3480
13 -225.5765842409 0.102E-02 0.9124467008 0.0346185670 44.6087
14 -225.5763921713 0.999E-03 0.9107479601 0.0345961461 47.4052
15 -225.5764461503 0.930E-03 0.9110176647 0.0346036463 51.5792
17 -225.5763302361 0.823E-03 0.9102287074 0.0345921760 55.1366
18 -225.5764365987 0.782E-03 0.9120207057 0.0345926577 56.8853
19 -225.5760950644 0.817E-03 0.9097702210 0.0345307339 58.6364
20 -225.5760200437 0.778E-03 0.9088522329 0.0345312392 62.4733
22 -225.5759787857 0.694E-03 0.9088765644 0.0345057669 63.7747
23 -225.5756757446 0.730E-03 0.9068521343 0.0344516510 65.4423
24 -225.5757917594 0.709E-03 0.9078259976 0.0344622424 69.4729
26 -225.5758790542 0.660E-03 0.9078977075 0.0344853272 70.9384
27 -225.5760839051 0.667E-03 0.9080614171 0.0345539717 78.0932
29 -225.5760873761 0.622E-03 0.9076151968 0.0345804858 80.5403
30 -225.5761314167 0.603E-03 0.9080974107 0.0345836442 83.0158
31 -225.5761538195 0.572E-03 0.9082188858 0.0345881232 86.0473
32 -225.5761920397 0.555E-03 0.9087333039 0.0345880627 92.9973
36 -225.5760127417 0.511E-03 0.9070808153 0.0345748668 97.3453
37 -225.5760346054 0.497E-03 0.9073811505 0.0345730883 98.5023
38 -225.5760009938 0.485E-03 0.9074779012 0.0345587383 99.7653
39 -225.5763424656 0.482E-03 0.9088489622 0.0346463788 104.0929
41 -225.5763084843 0.466E-03 0.9085599876 0.0346391820 106.8482
42 -225.5761742092 0.475E-03 0.9076809818 0.0346178827 108.8742
43 -225.5760644600 0.476E-03 0.9072085509 0.0345947789 115.1202
47 -225.5757950798 0.476E-03 0.9052797773 0.0345532480 117.2933
48 -225.5757724924 0.441E-03 0.9046698955 0.0345679486 125.3824
52 -225.5757049448 0.431E-03 0.9037843280 0.0345645234 127.7962
54 -225.5757036978 0.421E-03 0.9038085671 0.0345594814 130.2682
55 -225.5757427901 0.415E-03 0.9042833180 0.0345605657 132.6332
58 -225.5757138987 0.412E-03 0.9043894671 0.0345467805 137.6924
61 -225.5757780318 0.371E-03 0.9046474939 0.0345707207 138.8342
62 -225.5757235790 0.369E-03 0.9040978070 0.0345680645 140.9743
63 -225.5757679293 0.366E-03 0.9040468314 0.0345857665 145.4080
67 -225.5757310018 0.366E-03 0.9041522490 0.0345706541 149.2653
69 -225.5758375007 0.363E-03 0.9046725706 0.0345935005 150.7492
71 -225.5757444880 0.360E-03 0.9040689573 0.0345791696 154.1454
73 -225.5757349031 0.331E-03 0.9042664002 0.0345671660 156.3153
74 -225.5757224387 0.327E-03 0.9041160262 0.0345671086 158.1273
75 -225.5756747419 0.326E-03 0.9037081355 0.0345626977 160.4262
77 -225.5757706268 0.333E-03 0.9042590566 0.0345785362 164.4596
78 -225.5758562316 0.340E-03 0.9046348042 0.0345976204 170.5951
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.327873 GB ] [ VIRT MEM : 9.547985 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 317.337673 s ] [ CPU TIME: 22260.781473 s ] <<<<< ..
* Number of generators 163840
.. >>>>> [ RES MEM : 3.327873 GB ] [ VIRT MEM : 9.547985 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 317.338458 s ] [ CPU TIME: 22260.837337 s ] <<<<< ..
* Number of selectors 163840
* Number of comb teeth 100
* pt2_n_tasks_max 17
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.7783370878063285
Summary at N_det = 163840
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.40734840
# PT2 -0.16853481 0.00033648
# rPT2 -0.16289773 0.00032523
#
# E+PT2 -225.57588321 0.00033648
# E+rPT2 -225.57024612 0.00032523
# ============ =============================
N_det = 163840
N_states = 1
* State 1
< S^2 > = 1.482982083176544E-002
E = -225.407348397396
Variance = 0.904682615385127
PT norm = 0.186024325644431
PT2 = -0.168534810506217
rPT2 = -0.162897726576881
E+PT2 = -225.575883207902 +/- 3.364815041858252E-004
E+rPT2 = -225.570246123973 +/- 3.252270074200391E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -852.845735026417
Vee = 238.870574417462
Vecp = 0.000000000000000E+000
T = 225.063462490495
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2138 -225.60507650
-0.2716 -225.60503472
-0.3300 -225.60440805
-0.3849 -225.60394705
-0.4337 -225.60376123
-0.4758 -225.60364169
-0.5113 -225.60329484
=========== ===================
* Number of unique beta determinants 43248
* Number of unique alpha determinants 43240
.. >>>>> [ RES MEM : 3.224926 GB ] [ VIRT MEM : 9.446968 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 325.800845 s ] [ CPU TIME: 22867.873408 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) 0.5624561943113804
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -225.4073485907 0.014830 0.101E-01
2 -225.4490730981 0.004763 0.279E-03
3 -225.4493794856 0.004555 0.342E-04
4 -225.4494185452 0.004528 0.107E-05
5 -225.4494205100 0.004521 0.792E-07
6 -225.4494206557 0.004518 0.241E-08
7 -225.4494206615 0.004518 0.103E-09
8 -225.4494206617 0.004518 0.456E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.506901 GB ] [ VIRT MEM : 9.892799 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 391.639167 s ] [ CPU TIME: 27542.637863 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.228634 GB ] [ VIRT MEM : 9.525112 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 391.705751 s ] [ CPU TIME: 27547.420603 s ] <<<<< ..
* Energy of state 1 -225.4494206617310
* S^2 of state 1 0.4517587765956902E-02
* Saved determinants 327680
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.231083 GB ] [ VIRT MEM : 9.524124 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 395.826591 s ] [ CPU TIME: 27637.533799 s ] <<<<< ..
* Number of generators 327676
.. >>>>> [ RES MEM : 3.231083 GB ] [ VIRT MEM : 9.524124 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 395.827736 s ] [ CPU TIME: 27637.615208 s ] <<<<< ..
* Number of selectors 327676
* Number of comb teeth 100
* pt2_n_tasks_max 33
* PT2 Energy denominator -225.4494206617310
.. >>>>> [ RES MEM : 3.270103 GB ] [ VIRT MEM : 9.563683 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 395.939117 s ] [ CPU TIME: 27645.612677 s ] <<<<< ..
* Number of generators 327676
.. >>>>> [ RES MEM : 3.270103 GB ] [ VIRT MEM : 9.563683 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 395.940225 s ] [ CPU TIME: 27645.692855 s ] <<<<< ..
* Number of selectors 327676
* Number of comb teeth 100
* pt2_n_tasks_max 33
* Number of tasks 568568
* Number of fragmented tasks 46636
* Number of threads for PT2 72
* Memory (Gb) 3.554475264698267
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -225.5776748909 0.121E-02 0.7363199786 0.0243825707 47.8274
4 -225.5773275104 0.833E-03 0.7297231104 0.0244380136 53.1175
6 -225.5798869982 0.190E-02 0.7485015577 0.0248309090 85.1874
12 -225.5795812596 0.113E-02 0.7490421431 0.0247182926 92.4639
13 -225.5793985925 0.105E-02 0.7480917448 0.0246870180 100.2461
15 -225.5801172082 0.123E-02 0.7524717294 0.0248115178 115.7487
18 -225.5802682184 0.115E-02 0.7538264618 0.0248143592 117.2095
19 -225.5803497021 0.109E-02 0.7547113864 0.0248105573 123.0514
20 -225.5802215553 0.104E-02 0.7536691091 0.0247934695 137.7637
24 -225.5799111596 0.885E-03 0.7513126626 0.0247380027 142.9654
25 -225.5799438514 0.849E-03 0.7516461890 0.0247432147 150.0022
26 -225.5799008834 0.816E-03 0.7514711902 0.0247346842 153.7024
27 -225.5797422274 0.739E-03 0.7503649460 0.0247127543 156.0744
28 -225.5798413869 0.719E-03 0.7513158080 0.0247177751 161.6494
29 -225.5801098107 0.745E-03 0.7534244499 0.0247524367 178.8516
32 -225.5798457732 0.728E-03 0.7523354929 0.0246954240 182.7524
33 -225.5797520178 0.711E-03 0.7518274335 0.0246752358 185.4294
34 -225.5797607518 0.690E-03 0.7516543793 0.0246871963 191.6574
35 -225.5796616234 0.677E-03 0.7509343624 0.0246753343 197.1364
37 -225.5797229223 0.623E-03 0.7511191304 0.0246903915 198.9134
38 -225.5796817263 0.608E-03 0.7506242013 0.0246896839 204.1566
39 -225.5797105482 0.593E-03 0.7506917506 0.0246955262 209.8699
40 -225.5796845456 0.578E-03 0.7504621270 0.0246920816 214.0382
41 -225.5795622894 0.577E-03 0.7492714217 0.0246851552 219.9514
42 -225.5795769345 0.563E-03 0.7495261770 0.0246842022 224.2434
43 -225.5795674749 0.550E-03 0.7497580256 0.0246743167 230.0805
45 -225.5795736025 0.525E-03 0.7497808926 0.0246733098 234.8438
46 -225.5794487462 0.529E-03 0.7491559404 0.0246504415 237.8236
47 -225.5794813629 0.518E-03 0.7495814828 0.0246468624 241.6764
48 -225.5796605680 0.473E-03 0.7507547879 0.0246781804 249.0333
51 -225.5798202783 0.456E-03 0.7516371441 0.0247071374 255.4245
52 -225.5798594157 0.449E-03 0.7520636280 0.0247093581 266.8554
56 -225.5797403370 0.434E-03 0.7509851820 0.0246970150 274.7560
58 -225.5796943575 0.424E-03 0.7504811763 0.0246925915 279.5234
60 -225.5796969934 0.416E-03 0.7503880214 0.0246954069 284.4564
62 -225.5797132588 0.403E-03 0.7506973759 0.0246933487 285.7224
63 -225.5797178903 0.396E-03 0.7507612051 0.0246910635 289.7314
64 -225.5797134311 0.390E-03 0.7508324323 0.0246859983 294.7223
67 -225.5797291148 0.373E-03 0.7509773051 0.0246905985 301.5294
69 -225.5797446037 0.363E-03 0.7511354102 0.0246896576 309.9115
71 -225.5798806203 0.326E-03 0.7520790734 0.0247108467 313.1727
73 -225.5798159224 0.320E-03 0.7513611637 0.0247072968 321.4604
74 -225.5798321969 0.317E-03 0.7515231522 0.0247098177 326.3854
77 -225.5799065701 0.311E-03 0.7521469185 0.0247184577 330.5017
78 -225.5800015669 0.321E-03 0.7528413806 0.0247322762 331.8450
80 -225.5799849447 0.316E-03 0.7528617287 0.0247261388 346.6364
82 -225.5799670728 0.308E-03 0.7528726217 0.0247192855 350.1825
83 -225.5799099699 0.310E-03 0.7523241278 0.0247144582 351.3394
84 -225.5799960539 0.310E-03 0.7526310253 0.0247380427 353.2274
85 -225.5800337969 0.308E-03 0.7528589746 0.0247443604 355.7187
86 -225.5800361079 0.305E-03 0.7528585942 0.0247460643 357.2794
87 -225.5800600405 0.302E-03 0.7530954793 0.0247469323 373.3473
92 -225.5801324386 0.290E-03 0.7536278922 0.0247539559 375.7094
93 -225.5801464803 0.287E-03 0.7536149357 0.0247587540 382.6492
96 -225.5801703263 0.283E-03 0.7537150601 0.0247641668 400.2444
100 -225.5803231907 0.290E-03 0.7548232517 0.0247902900 401.3334
103 -225.5803111676 0.279E-03 0.7546777083 0.0247919987 405.6990
104 -225.5802886298 0.277E-03 0.7546394931 0.0247862896 406.9284
105 -225.5803134750 0.276E-03 0.7547978119 0.0247907899 413.6432
106 -225.5803181077 0.273E-03 0.7546552457 0.0247963197 415.6753
108 -225.5802959991 0.268E-03 0.7545873860 0.0247906432 417.6904
109 -225.5802693936 0.267E-03 0.7545108504 0.0247837490 419.0916
111 -225.5802954516 0.264E-03 0.7546330601 0.0247890960 426.6725
112 -225.5803214256 0.262E-03 0.7548718595 0.0247914511 428.1216
113 -225.5802807130 0.263E-03 0.7545687603 0.0247858202 433.6176
115 -225.5802373821 0.261E-03 0.7540753267 0.0247842404 440.2253
116 -225.5802019046 0.261E-03 0.7537855091 0.0247797125 441.9534
118 -225.5802186499 0.257E-03 0.7539573909 0.0247825943 442.9554
120 -225.5802991289 0.264E-03 0.7546614878 0.0247926607 446.7294
122 -225.5802801671 0.260E-03 0.7546494028 0.0247865572 453.6709
123 -225.5803153879 0.261E-03 0.7547773041 0.0247948446 467.1116
124 -225.5803245762 0.259E-03 0.7547501251 0.0247979448 471.4185
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.187309 GB ] [ VIRT MEM : 9.447605 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 868.928083 s ] [ CPU TIME: 61460.302967 s ] <<<<< ..
* Number of generators 327676
.. >>>>> [ RES MEM : 3.187309 GB ] [ VIRT MEM : 9.447605 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 868.929205 s ] [ CPU TIME: 61460.383969 s ] <<<<< ..
* Number of selectors 327676
* 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 0.8277727917890004
Summary at N_det = 327680
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.44942066
# PT2 -0.13093151 0.00025804
# rPT2 -0.12776274 0.00025179
#
# E+PT2 -225.58035218 0.00025804
# E+rPT2 -225.57718340 0.00025179
# ============ =============================
N_det = 327680
N_states = 1
* State 1
< S^2 > = 4.517587765956902E-003
E = -225.449420661731
Variance = 0.754914783069583
PT norm = 0.157486616381379
PT2 = -0.130931514956075
rPT2 = -0.127762739113310
E+PT2 = -225.580352176687 +/- 2.580365909433527E-004
E+rPT2 = -225.577183400844 +/- 2.517916458955145E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -852.912459837962
Vee = 238.851161826647
Vecp = 0.000000000000000E+000
T = 225.107527628520
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1629 -225.60240969
-0.2138 -225.60384038
-0.2716 -225.60427890
-0.3300 -225.60407631
-0.3849 -225.60383007
-0.4337 -225.60371787
-0.4758 -225.60363738
=========== ===================
* Number of unique beta determinants 90746
* Number of unique alpha determinants 90516
.. >>>>> [ RES MEM : 3.324730 GB ] [ VIRT MEM : 9.533058 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 897.505946 s ] [ CPU TIME: 63510.612136 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) 1.137342970818281
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -225.4494207889 0.004518 0.347E-02
2 -225.4639947640 0.001137 0.290E-03
3 -225.4643385218 0.001115 0.289E-04
4 -225.4644273017 0.001182 0.894E-05
5 -225.4644411486 0.001195 0.504E-06
6 -225.4644420713 0.001194 0.435E-07
7 -225.4644421632 0.001192 0.267E-08
8 -225.4644421688 0.001192 0.208E-09
9 -225.4644421692 0.001192 0.118E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.875050 GB ] [ VIRT MEM : 10.220875 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1147.160661 s ] [ CPU TIME: 81290.890910 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.289165 GB ] [ VIRT MEM : 9.486977 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1147.267144 s ] [ CPU TIME: 81298.280809 s ] <<<<< ..
* Energy of state 1 -225.4644421691949
* S^2 of state 1 0.1191698430059806E-02
* Saved determinants 655360
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.287121 GB ] [ VIRT MEM : 9.482315 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1155.473312 s ] [ CPU TIME: 81447.532628 s ] <<<<< ..
* Number of generators 655356
.. >>>>> [ RES MEM : 3.287121 GB ] [ VIRT MEM : 9.482315 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1155.475178 s ] [ CPU TIME: 81447.666993 s ] <<<<< ..
* Number of selectors 655356
* Number of comb teeth 100
* pt2_n_tasks_max 66
* PT2 Energy denominator -225.4644421691949
.. >>>>> [ RES MEM : 3.365028 GB ] [ VIRT MEM : 9.560936 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1155.762307 s ] [ CPU TIME: 81468.288834 s ] <<<<< ..
* Number of generators 655356
.. >>>>> [ RES MEM : 3.365028 GB ] [ VIRT MEM : 9.560936 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1155.764141 s ] [ CPU TIME: 81468.420777 s ] <<<<< ..
* Number of selectors 655356
* Number of comb teeth 100
* pt2_n_tasks_max 66
* Number of tasks 1136094
* Number of fragmented tasks 51832
* Number of threads for PT2 72
* Memory (Gb) 7.104602449089288
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -225.5782945502 0.128E-02 0.6892751768 0.0204598369 101.6542
4 -225.5809559764 0.309E-02 0.7010023308 0.0210889733 111.3739
5 -225.5806406210 0.236E-02 0.6981657105 0.0210580804 135.2749
6 -225.5824213859 0.267E-02 0.7061258999 0.0214394272 152.7799
7 -225.5837899585 0.265E-02 0.7147575119 0.0216572788 154.9698
8 -225.5835531803 0.221E-02 0.7118350559 0.0216338138 167.1441
9 -225.5844593628 0.215E-02 0.7172529566 0.0217917556 182.3069
11 -225.5843969043 0.176E-02 0.7158865028 0.0218048712 191.4589
12 -225.5843232741 0.163E-02 0.7165462609 0.0217589095 213.5459
13 -225.5838704844 0.156E-02 0.7135393311 0.0216831778 214.7009
14 -225.5839212972 0.145E-02 0.7138412198 0.0216880677 239.8029
15 -225.5839698965 0.134E-02 0.7137618197 0.0217076311 254.7060
18 -225.5840680258 0.115E-02 0.7134057782 0.0217442579 275.8515
20 -225.5835842333 0.106E-02 0.7098087231 0.0216789033 278.9249
21 -225.5837452895 0.102E-02 0.7106801951 0.0217088578 289.2819
22 -225.5834723977 0.101E-02 0.7096183803 0.0216543894 311.7225
23 -225.5832227310 0.994E-03 0.7077103574 0.0216168498 312.8696
24 -225.5833404198 0.959E-03 0.7088877550 0.0216241973 323.3009
25 -225.5831905819 0.932E-03 0.7082684262 0.0215858976 329.9480
27 -225.5829722588 0.887E-03 0.7069268253 0.0215429045 342.7758
28 -225.5828392372 0.865E-03 0.7068311096 0.0215039996 367.4040
29 -225.5831489728 0.853E-03 0.7085653557 0.0215754039 375.4244
31 -225.5833276722 0.809E-03 0.7091619378 0.0216200589 395.0352
32 -225.5833658223 0.784E-03 0.7094689037 0.0216262964 432.0809
35 -225.5829944953 0.747E-03 0.7067980122 0.0215738209 446.3889
37 -225.5831354245 0.715E-03 0.7076379186 0.0215989100 459.2650
40 -225.5833202599 0.688E-03 0.7095378651 0.0216021701 479.8359
41 -225.5832744822 0.673E-03 0.7093372881 0.0215958019 496.9240
42 -225.5833144059 0.658E-03 0.7099193621 0.0215911647 511.9560
45 -225.5832387930 0.621E-03 0.7092438898 0.0215802514 519.3263
46 -225.5832533022 0.607E-03 0.7093156521 0.0215823678 524.2220
47 -225.5832777799 0.595E-03 0.7094207280 0.0215891774 538.3565
49 -225.5835253610 0.561E-03 0.7105581661 0.0216450463 553.3849
50 -225.5835151575 0.549E-03 0.7104545356 0.0216428157 561.5444
51 -225.5835071181 0.539E-03 0.7107108862 0.0216331976 568.1069
53 -225.5833522442 0.531E-03 0.7096981393 0.0216068926 572.4189
54 -225.5833144456 0.522E-03 0.7093479582 0.0216049650 599.7460
55 -225.5831849623 0.529E-03 0.7083873207 0.0215849639 608.6559
58 -225.5832510248 0.509E-03 0.7088518404 0.0215984554 628.5340
61 -225.5830514911 0.477E-03 0.7075699955 0.0215737625 632.7210
62 -225.5830901642 0.471E-03 0.7077839742 0.0215830627 645.4861
63 -225.5830898191 0.463E-03 0.7076616046 0.0215877103 651.8259
64 -225.5830026638 0.464E-03 0.7070474464 0.0215752447 670.2128
67 -225.5829994715 0.445E-03 0.7073969014 0.0215661392 672.9100
68 -225.5830301823 0.439E-03 0.7075952321 0.0215711145 731.6454
77 -225.5829440791 0.417E-03 0.7072544705 0.0215492732 743.1960
78 -225.5829207397 0.412E-03 0.7070005540 0.0215471391 751.3488
80 -225.5829435593 0.408E-03 0.7070944368 0.0215535727 754.2609
81 -225.5829097146 0.405E-03 0.7067050070 0.0215535641 769.7420
82 -225.5829656849 0.404E-03 0.7070122414 0.0215648072 778.0730
84 -225.5830227816 0.407E-03 0.7075997032 0.0215694324 782.3759
85 -225.5829886387 0.404E-03 0.7071948610 0.0215685860 796.0550
87 -225.5829991913 0.396E-03 0.7074390811 0.0215661091 822.9891
89 -225.5829540580 0.370E-03 0.7071569688 0.0215554718 824.9819
91 -225.5829282728 0.363E-03 0.7071146815 0.0215478429 836.3029
93 -225.5829826163 0.357E-03 0.7074405916 0.0215579057 852.3770
96 -225.5830134235 0.348E-03 0.7078033168 0.0215580477 859.6549
97 -225.5830085645 0.344E-03 0.7078045613 0.0215563243 870.4380
98 -225.5830226591 0.341E-03 0.7079184850 0.0215571905 879.0902
101 -225.5830206651 0.333E-03 0.7079352589 0.0215566174 888.4405
104 -225.5830052533 0.319E-03 0.7077862349 0.0215581987 912.0869
105 -225.5829837452 0.316E-03 0.7076270189 0.0215557446 922.2449
109 -225.5829846623 0.311E-03 0.7076736335 0.0215542589 929.1319
110 -225.5829692313 0.309E-03 0.7075381812 0.0215518179 940.8375
113 -225.5829670425 0.314E-03 0.7074340760 0.0215528800 954.8409
114 -225.5829986308 0.313E-03 0.7077679453 0.0215555703 960.0030
115 -225.5829697671 0.312E-03 0.7074163080 0.0215556061 973.7582
119 -225.5830807990 0.300E-03 0.7081468977 0.0215749235 998.8069
121 -225.5830367497 0.298E-03 0.7078654561 0.0215682647 1010.1280
123 -225.5830349537 0.293E-03 0.7078983063 0.0215663668 1021.5914
124 -225.5830350823 0.291E-03 0.7077990062 0.0215690453 1032.8516
128 -225.5830376935 0.283E-03 0.7076727350 0.0215724850 1056.0966
131 -225.5830865329 0.278E-03 0.7080675450 0.0215781676 1062.2639
133 -225.5831211627 0.265E-03 0.7080289985 0.0215912205 1064.4250
134 -225.5831291869 0.264E-03 0.7080129544 0.0215946008 1066.0839
135 -225.5831418907 0.262E-03 0.7082270907 0.0215933525 1081.6519
136 -225.5831359085 0.260E-03 0.7081678440 0.0215922904 1083.1681
137 -225.5831424733 0.258E-03 0.7083604299 0.0215895015 1094.9899
138 -225.5831433415 0.256E-03 0.7083266078 0.0215903541 1106.2869
140 -225.5831269774 0.255E-03 0.7081571021 0.0215888738 1109.0039
141 -225.5831404876 0.253E-03 0.7081760001 0.0215924595 1119.2079
142 -225.5831265620 0.252E-03 0.7080037903 0.0215918552 1132.1730
143 -225.5831364884 0.250E-03 0.7080399178 0.0215941793 1133.4480
145 -225.5831513748 0.248E-03 0.7080904518 0.0215981049 1151.8790
148 -225.5831455595 0.243E-03 0.7080440083 0.0215975070 1162.9410
149 -225.5831572679 0.242E-03 0.7080257185 0.0216015988 1172.3119
151 -225.5831677471 0.228E-03 0.7078435200 0.0216114999 1185.4669
152 -225.5831446740 0.228E-03 0.7077177954 0.0216072722 1189.6178
153 -225.5831799209 0.229E-03 0.7079819811 0.0216117139 1202.6609
155 -225.5831189008 0.230E-03 0.7075207406 0.0216033537 1211.7794
156 -225.5831298452 0.229E-03 0.7076659155 0.0216034621 1213.3845
158 -225.5832190805 0.235E-03 0.7081442392 0.0216197334 1226.5320
160 -225.5831825066 0.233E-03 0.7078472365 0.0216148974 1244.3732
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.418526 GB ] [ VIRT MEM : 9.447792 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2403.384612 s ] [ CPU TIME: 170766.722469 s ] <<<<< ..
* Number of generators 655356
.. >>>>> [ RES MEM : 3.418526 GB ] [ VIRT MEM : 9.447792 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2403.386486 s ] [ CPU TIME: 170766.855532 s ] <<<<< ..
* Number of selectors 655356
* 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 0.8440440415287040
Summary at N_det = 655360
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.46444217
# PT2 -0.11875030 0.00023043
# rPT2 -0.11623757 0.00022555
#
# E+PT2 -225.58319247 0.00023043
# E+rPT2 -225.58067974 0.00022555
# ============ =============================
N_det = 655360
N_states = 1
* State 1
< S^2 > = 1.191698430059806E-003
E = -225.464442169195
Variance = 0.707865603966537
PT norm = 0.147027883289984
PT2 = -0.118750296552565
rPT2 = -0.116237566018877
E+PT2 = -225.583192465747 +/- 2.304290574729975E-004
E+rPT2 = -225.580679735214 +/- 2.255532285667097E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -852.936569518008
Vee = 238.841782979264
Vecp = 0.000000000000000E+000
T = 225.125994648486
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1278 -225.61594215
-0.1629 -225.60553459
-0.2138 -225.60510140
-0.2716 -225.60502521
-0.3300 -225.60469167
-0.3849 -225.60439113
-0.4337 -225.60422847
=========== ===================
* Number of unique beta determinants 161111
* Number of unique alpha determinants 164635
.. >>>>> [ RES MEM : 3.556309 GB ] [ VIRT MEM : 9.639435 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2461.794515 s ] [ CPU TIME: 174920.022771 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) 2.224763169884682
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -225.4644421868 0.001192 0.783E-03
2 -225.4676288880 0.001525 0.148E-03
3 -225.4677829517 0.001591 0.202E-04
4 -225.4678244701 0.001666 0.563E-05
5 -225.4678320795 0.001688 0.323E-06
6 -225.4678327657 0.001687 0.647E-07
7 -225.4678328925 0.001684 0.817E-08
8 -225.4678329114 0.001683 0.941E-09
9 -225.4678329134 0.001683 0.841E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.438057 GB ] [ VIRT MEM : 10.815575 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2968.913120 s ] [ CPU TIME: 210675.886074 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.266193 GB ] [ VIRT MEM : 9.349255 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2969.057833 s ] [ CPU TIME: 210681.118034 s ] <<<<< ..
* Energy of state 1 -225.4678329134319
* S^2 of state 1 0.1683351073407312E-02
* Saved determinants 1310720
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.085873 GB ] [ VIRT MEM : 9.109661 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2985.403696 s ] [ CPU TIME: 210944.299375 s ] <<<<< ..
* Number of generators 1310711
.. >>>>> [ RES MEM : 3.085873 GB ] [ VIRT MEM : 9.109661 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2985.407100 s ] [ CPU TIME: 210944.544093 s ] <<<<< ..
* Number of selectors 1310711
* Number of comb teeth 100
* pt2_n_tasks_max 132
* PT2 Energy denominator -225.4678329134319
.. >>>>> [ RES MEM : 3.261147 GB ] [ VIRT MEM : 9.288887 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2986.129148 s ] [ CPU TIME: 210995.559470 s ] <<<<< ..
* Number of generators 1310711
.. >>>>> [ RES MEM : 3.261147 GB ] [ VIRT MEM : 9.288887 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2986.132562 s ] [ CPU TIME: 210995.804906 s ] <<<<< ..
* Number of selectors 1310711
* Number of comb teeth 100
* pt2_n_tasks_max 132
* Number of tasks 2088404
* Number of fragmented tasks 53170
* Number of threads for PT2 72
* Memory (Gb) 14.20485668245703
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -225.5828329941 0.144E-02 0.6957102071 0.0206155488 175.1708
4 -225.5832109543 0.106E-02 0.6982953224 0.0206110271 229.6966
5 -225.5822993173 0.126E-02 0.6929870905 0.0204675418 269.7896
7 -225.5831290196 0.117E-02 0.6986535190 0.0205840753 284.0046
8 -225.5826520533 0.101E-02 0.6945578580 0.0205503527 337.6026
9 -225.5838397251 0.151E-02 0.7024567478 0.0207402451 349.0531
10 -225.5843126537 0.143E-02 0.7065267794 0.0207915470 363.6746
11 -225.5843076637 0.129E-02 0.7062498647 0.0207982125 365.3986
12 -225.5845137170 0.115E-02 0.7073939973 0.0208366349 415.9276
13 -225.5842437660 0.109E-02 0.7057247833 0.0207936162 436.6332
15 -225.5840245379 0.990E-03 0.7038750273 0.0207831692 495.3356
18 -225.5845330949 0.902E-03 0.7061048955 0.0209005461 522.9766
19 -225.5844297582 0.859E-03 0.7056279500 0.0208780142 538.6566
20 -225.5845757256 0.828E-03 0.7070174289 0.0208966778 595.5204
23 -225.5840965900 0.935E-03 0.7034820134 0.0208240902 613.0096
24 -225.5841888976 0.900E-03 0.7036190962 0.0208523553 651.7229
25 -225.5841526492 0.864E-03 0.7032507571 0.0208519667 664.7516
26 -225.5840177568 0.932E-03 0.7017052324 0.0208546187 672.5086
27 -225.5839009799 0.904E-03 0.7003902031 0.0208498836 687.1487
28 -225.5840543587 0.885E-03 0.7010638810 0.0208791812 696.8526
29 -225.5839611143 0.858E-03 0.7006092484 0.0208547565 742.5406
30 -225.5840551992 0.834E-03 0.7015684842 0.0208570349 754.8701
31 -225.5839208274 0.818E-03 0.7004375677 0.0208406015 781.8266
32 -225.5838177023 0.799E-03 0.6994911903 0.0208314603 790.0876
33 -225.5837734655 0.775E-03 0.6991817256 0.0208215373 814.7476
35 -225.5840449138 0.770E-03 0.7014056053 0.0208591862 864.0476
36 -225.5839881583 0.750E-03 0.7008081785 0.0208540757 869.4226
37 -225.5841001031 0.731E-03 0.7012008181 0.0208852159 900.3616
38 -225.5841630948 0.715E-03 0.7017927307 0.0208931252 914.5366
39 -225.5842639218 0.703E-03 0.7026885239 0.0208997169 915.6597
40 -225.5842295407 0.686E-03 0.7022892857 0.0209007830 936.4516
41 -225.5841247699 0.677E-03 0.7015691291 0.0208817141 947.0827
42 -225.5841420771 0.661E-03 0.7011897342 0.0208973308 973.5868
43 -225.5840722498 0.649E-03 0.7007151072 0.0208886444 1006.0088
44 -225.5841258831 0.637E-03 0.7010044953 0.0209003069 1034.9028
48 -225.5839588854 0.585E-03 0.6997664959 0.0208812980 1059.3931
49 -225.5838631483 0.581E-03 0.6987328531 0.0208784489 1102.7027
50 -225.5838659028 0.570E-03 0.6989752754 0.0208725096 1104.9734
51 -225.5838815182 0.558E-03 0.6990482044 0.0208764925 1106.4948
52 -225.5839272013 0.549E-03 0.6992993478 0.0208877540 1125.0653
53 -225.5839114978 0.539E-03 0.6992724722 0.0208835489 1156.3397
55 -225.5838988623 0.521E-03 0.6992107338 0.0208790442 1188.1093
57 -225.5838482199 0.508E-03 0.6987481306 0.0208746987 1189.7627
58 -225.5839988050 0.510E-03 0.6997992494 0.0208926815 1210.8337
61 -225.5840506793 0.490E-03 0.7001746911 0.0208993184 1223.0665
62 -225.5839992802 0.484E-03 0.6998314840 0.0208911426 1235.9737
63 -225.5839278436 0.482E-03 0.6993744335 0.0208792045 1243.1527
64 -225.5839018884 0.475E-03 0.6991581196 0.0208777123 1267.1479
65 -225.5838266965 0.474E-03 0.6987375726 0.0208630445 1280.5737
67 -225.5838017072 0.460E-03 0.6985096138 0.0208623733 1303.0307
69 -225.5838536484 0.451E-03 0.6986678575 0.0208772430 1327.9540
71 -225.5838179988 0.457E-03 0.6984162321 0.0208730075 1348.8427
73 -225.5838604584 0.446E-03 0.6987467915 0.0208777759 1355.6987
74 -225.5838115793 0.442E-03 0.6983998873 0.0208697232 1383.1372
75 -225.5838379587 0.437E-03 0.6984870463 0.0208758008 1385.9396
76 -225.5838761799 0.433E-03 0.6992545082 0.0208706492 1409.3128
77 -225.5839230170 0.430E-03 0.6994883014 0.0208801658 1414.0721
78 -225.5839325735 0.425E-03 0.6996703641 0.0208780626 1481.5734
80 -225.5839513519 0.416E-03 0.6997797245 0.0208798240 1502.6113
86 -225.5840391777 0.392E-03 0.7003102737 0.0208961550 1546.3797
87 -225.5840573711 0.388E-03 0.7005808343 0.0208952147 1550.3747
89 -225.5840342298 0.381E-03 0.7005182384 0.0208912816 1574.8217
91 -225.5839600603 0.378E-03 0.6999257403 0.0208818877 1592.0237
93 -225.5839124319 0.372E-03 0.6996427232 0.0208744021 1634.1557
96 -225.5838915461 0.364E-03 0.6994039205 0.0208729730 1675.2949
100 -225.5838491900 0.359E-03 0.6988992192 0.0208721396 1687.5637
101 -225.5838247975 0.356E-03 0.6986567359 0.0208700758 1707.0307
103 -225.5837971197 0.350E-03 0.6983048282 0.0208701198 1714.0558
104 -225.5837532730 0.334E-03 0.6981760658 0.0208557559 1736.6934
105 -225.5837898428 0.333E-03 0.6983486828 0.0208622540 1752.8377
106 -225.5837657324 0.331E-03 0.6982733726 0.0208567129 1762.2807
110 -225.5837198457 0.320E-03 0.6977978432 0.0208532175 1788.5417
111 -225.5837111327 0.317E-03 0.6979095794 0.0208481777 1790.8567
112 -225.5837402220 0.316E-03 0.6981856861 0.0208505490 1792.9107
113 -225.5837316434 0.313E-03 0.6980805036 0.0208503055 1797.9587
114 -225.5837503680 0.311E-03 0.6982690321 0.0208521121 1856.6624
115 -225.5837258489 0.309E-03 0.6980188151 0.0208499182 1859.5338
118 -225.5836572344 0.305E-03 0.6974281532 0.0208408830 1872.9807
120 -225.5835691376 0.302E-03 0.6968431117 0.0208269381 1887.5457
122 -225.5835343805 0.301E-03 0.6965759601 0.0208223842 1904.9717
123 -225.5835831529 0.302E-03 0.6967869695 0.0208332909 1911.6177
124 -225.5835979063 0.300E-03 0.6970256550 0.0208324170 1977.7328
125 -225.5836123691 0.298E-03 0.6971442935 0.0208340428 1981.1147
126 -225.5836201499 0.296E-03 0.6971599212 0.0208353296 1993.3709
128 -225.5836683112 0.293E-03 0.6973936117 0.0208461285 2000.7114
129 -225.5836949506 0.292E-03 0.6976604250 0.0208479647 2003.6801
131 -225.5836894044 0.290E-03 0.6976860442 0.0208448541 2037.7368
134 -225.5837227565 0.284E-03 0.6979855708 0.0208472886 2059.9277
137 -225.5836814426 0.273E-03 0.6976798971 0.0208399328 2078.5478
138 -225.5836672735 0.271E-03 0.6975705237 0.0208376670 2096.6788
139 -225.5836514879 0.269E-03 0.6974972226 0.0208341894 2102.3787
141 -225.5836910164 0.268E-03 0.6976560580 0.0208429988 2131.3287
143 -225.5836925245 0.268E-03 0.6977213074 0.0208424809 2152.2358
144 -225.5836768860 0.266E-03 0.6976163536 0.0208403427 2213.2847
151 -225.5836628239 0.256E-03 0.6974288453 0.0208412736 2221.0817
152 -225.5835252629 0.248E-03 0.6964994908 0.0208197809 2227.4242
153 -225.5835170188 0.246E-03 0.6964884174 0.0208173638 2260.7528
154 -225.5834922774 0.246E-03 0.6963661025 0.0208126144 2277.6467
155 -225.5835246662 0.246E-03 0.6965969551 0.0208170987 2353.6617
163 -225.5836296844 0.241E-03 0.6972004899 0.0208359587 2379.3202
165 -225.5836676964 0.240E-03 0.6975594359 0.0208398245 2405.2082
168 -225.5836663074 0.236E-03 0.6973840648 0.0208442293 2413.4017
169 -225.5836654210 0.234E-03 0.6973373939 0.0208451604 2424.6417
170 -225.5836602944 0.233E-03 0.6972090664 0.0208465204 2479.0203
171 -225.5836498045 0.232E-03 0.6971523466 0.0208444361 2490.2865
175 -225.5836481440 0.234E-03 0.6971677119 0.0208443526 2523.2468
176 -225.5836166000 0.234E-03 0.6969697421 0.0208392790 2524.9485
179 -225.5836644805 0.232E-03 0.6973517772 0.0208459050 2532.7530
182 -225.5837230742 0.233E-03 0.6977164346 0.0208557262 2584.3738
187 -225.5837278812 0.228E-03 0.6977943936 0.0208572257 2638.9187
188 -225.5836980195 0.229E-03 0.6975635473 0.0208531188 2645.6557
192 -225.5836347282 0.227E-03 0.6973191367 0.0208390127 2648.4553
193 -225.5836475364 0.227E-03 0.6973231730 0.0208428660 2671.4946
197 -225.5836220136 0.223E-03 0.6972010480 0.0208370346 2707.6833
198 -225.5836364081 0.222E-03 0.6972997986 0.0208389844 2710.4493
201 -225.5837142221 0.217E-03 0.6976691035 0.0208557304 2718.5623
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.237041 GB ] [ VIRT MEM : 10.488945 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5714.537024 s ] [ CPU TIME: 405682.007264 s ] <<<<< ..
* Number of generators 1310711
.. >>>>> [ RES MEM : 4.237041 GB ] [ VIRT MEM : 10.488945 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5714.540372 s ] [ CPU TIME: 405682.248763 s ] <<<<< ..
* Number of selectors 1310711
* 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 0.8479003785233515
Summary at N_det = 1310720
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.46783291
# PT2 -0.11582146 0.00021970
# rPT2 -0.11345601 0.00021522
#
# E+PT2 -225.58365438 0.00021970
# E+rPT2 -225.58128892 0.00021522
# ============ =============================
N_det = 1310720
N_states = 1
* State 1
< S^2 > = 1.683351073407312E-003
E = -225.467832913432
Variance = 0.697151570391790
PT norm = 0.144392200134754
PT2 = -0.115821462426501
rPT2 = -0.113456005966158
E+PT2 = -225.583654375858 +/- 2.197027214205451E-004
E+rPT2 = -225.581288919398 +/- 2.152156668552571E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -852.938811711335
Vee = 238.834554656210
Vecp = 0.000000000000000E+000
T = 225.132074420629
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1162 -225.60613670
-0.1278 -225.61448012
-0.1629 -225.60624120
-0.2138 -225.60553175
-0.2716 -225.60533532
-0.3300 -225.60498163
-0.3849 -225.60467856
=========== ===================
* Number of unique beta determinants 302977
* Number of unique alpha determinants 305856
.. >>>>> [ RES MEM : 4.303612 GB ] [ VIRT MEM : 10.643131 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5835.252308 s ] [ CPU TIME: 414194.770490 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) 4.380233172327280
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -225.4678329140 0.001683 0.239E-03
2 -225.4689282899 0.002044 0.968E-05
3 -225.4689388592 0.002051 0.147E-05
4 -225.4689412385 0.002073 0.229E-06
5 -225.4689417405 0.002087 0.377E-07
6 -225.4689418142 0.002087 0.383E-08
7 -225.4689418231 0.002086 0.420E-09
8 -225.4689418240 0.002086 0.392E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 6.421787 GB ] [ VIRT MEM : 13.448181 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6764.608994 s ] [ CPU TIME: 479453.659727 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.195309 GB ] [ VIRT MEM : 10.517017 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6764.847923 s ] [ CPU TIME: 479460.281157 s ] <<<<< ..
* Energy of state 1 -225.4689418240497
* S^2 of state 1 0.2085696818185221E-02
* Saved determinants 2621440
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.052231 GB ] [ VIRT MEM : 10.153183 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6796.603244 s ] [ CPU TIME: 479914.645623 s ] <<<<< ..
* Number of generators 2621415
.. >>>>> [ RES MEM : 4.052231 GB ] [ VIRT MEM : 10.153183 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6796.609318 s ] [ CPU TIME: 479915.082004 s ] <<<<< ..
* Number of selectors 2621415
* Number of comb teeth 100
* pt2_n_tasks_max 263
* PT2 Energy denominator -225.4689418240497
.. >>>>> [ RES MEM : 4.332779 GB ] [ VIRT MEM : 10.435219 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6798.248814 s ] [ CPU TIME: 480017.950157 s ] <<<<< ..
* Number of generators 2621415
.. >>>>> [ RES MEM : 4.332779 GB ] [ VIRT MEM : 10.435219 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6798.254900 s ] [ CPU TIME: 480018.387646 s ] <<<<< ..
* Number of selectors 2621415
* Number of comb teeth 100
* pt2_n_tasks_max 263
* Number of tasks 3933480
* Number of fragmented tasks 53632
* Number of threads for PT2 72
* Memory (Gb) 18.30065291766077
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -225.5829958497 0.306E-02 0.6919607102 0.0203305502 330.6768
4 -225.5834355198 0.211E-02 0.6921762165 0.0205112916 375.1620
5 -225.5825816479 0.197E-02 0.6868879194 0.0203600229 450.1210
6 -225.5831230994 0.169E-02 0.6876975058 0.0205209538 571.9566
8 -225.5818457719 0.153E-02 0.6769657561 0.0203555285 640.2739
9 -225.5821420307 0.138E-02 0.6781442369 0.0204251519 691.4178
11 -225.5826742569 0.126E-02 0.6823022339 0.0205051759 740.8131
12 -225.5827062080 0.121E-02 0.6825810847 0.0204903506 803.9688
13 -225.5822401346 0.121E-02 0.6800891537 0.0203970827 844.2673
14 -225.5821677503 0.112E-02 0.6804508211 0.0203594701 891.9005
15 -225.5826300663 0.115E-02 0.6824176676 0.0204707141 954.1716
16 -225.5825164169 0.108E-02 0.6810012703 0.0204737257 955.6378
17 -225.5824594456 0.101E-02 0.6820372046 0.0204314935 961.4338
18 -225.5823167563 0.964E-03 0.6808635203 0.0204221311 1047.5167
19 -225.5820926375 0.971E-03 0.6796383275 0.0203910103 1068.0458
20 -225.5821403627 0.922E-03 0.6805787564 0.0203851477 1134.5168
21 -225.5821493123 0.877E-03 0.6805118806 0.0203917721 1149.1625
22 -225.5824488574 0.889E-03 0.6824010695 0.0204469118 1202.7058
23 -225.5821477420 0.902E-03 0.6803272041 0.0203981427 1245.4078
24 -225.5821162188 0.863E-03 0.6795664351 0.0204042507 1301.8718
26 -225.5819519373 0.821E-03 0.6786139745 0.0203697767 1335.0357
27 -225.5820658222 0.798E-03 0.6798637966 0.0203761067 1406.3047
28 -225.5824894093 0.758E-03 0.6818291334 0.0204725430 1415.5968
29 -225.5825896425 0.738E-03 0.6821195368 0.0204976986 1506.7212
30 -225.5825231924 0.716E-03 0.6818782661 0.0204848939 1555.2567
31 -225.5825251150 0.692E-03 0.6826524794 0.0204638554 1565.3318
32 -225.5826933672 0.691E-03 0.6844147639 0.0204708698 1613.7797
33 -225.5828549608 0.689E-03 0.6849306077 0.0205145125 1630.4458
34 -225.5828440713 0.669E-03 0.6849893460 0.0205055278 1721.1212
35 -225.5826497250 0.678E-03 0.6834983627 0.0204824967 1746.8517
36 -225.5827518585 0.667E-03 0.6841850544 0.0205067422 1792.8914
37 -225.5826846941 0.652E-03 0.6837131842 0.0204956957 1794.4543
38 -225.5828755060 0.663E-03 0.6851193348 0.0205188241 1841.5917
39 -225.5829596276 0.622E-03 0.6853370764 0.0205397882 1914.1036
41 -225.5830226999 0.596E-03 0.6863188489 0.0205379797 1921.2106
42 -225.5830301025 0.581E-03 0.6858667417 0.0205544262 1962.7022
43 -225.5830435097 0.568E-03 0.6864266679 0.0205418557 2070.2398
45 -225.5831343009 0.546E-03 0.6875645561 0.0205402025 2091.6637
47 -225.5830394653 0.530E-03 0.6874337292 0.0205094570 2140.0617
48 -225.5830661787 0.519E-03 0.6873547251 0.0205204946 2173.9053
49 -225.5831360582 0.491E-03 0.6875814956 0.0205388572 2244.2377
51 -225.5831460674 0.493E-03 0.6875973734 0.0205388767 2257.7477
52 -225.5832040994 0.487E-03 0.6879629945 0.0205480763 2339.5389
54 -225.5832227063 0.477E-03 0.6880099722 0.0205525441 2388.0518
55 -225.5832301520 0.468E-03 0.6879129303 0.0205578772 2394.1832
56 -225.5833786253 0.483E-03 0.6890454426 0.0205800703 2419.2750
58 -225.5834420244 0.471E-03 0.6890873627 0.0205984066 2486.5001
59 -225.5834373794 0.462E-03 0.6892144775 0.0205943100 2497.7671
60 -225.5834520485 0.455E-03 0.6894429688 0.0205929367 2526.1842
62 -225.5834745446 0.448E-03 0.6899232778 0.0205929065 2550.6027
63 -225.5835419887 0.446E-03 0.6901457601 0.0206126475 2635.7657
68 -225.5834899322 0.430E-03 0.6900193192 0.0205974451 2682.2141
69 -225.5835043418 0.424E-03 0.6900743892 0.0206009588 2704.0035
70 -225.5835263415 0.418E-03 0.6899905662 0.0206107983 2748.0923
71 -225.5834484714 0.419E-03 0.6895594972 0.0205947209 2770.1326
72 -225.5835198156 0.420E-03 0.6899265171 0.0206083374 2783.5480
74 -225.5835004605 0.409E-03 0.6897182834 0.0206072733 2870.4217
76 -225.5835587948 0.398E-03 0.6895879292 0.0206304683 2883.5573
77 -225.5835201054 0.395E-03 0.6891865726 0.0206281575 2982.8715
80 -225.5835996023 0.386E-03 0.6897560746 0.0206386389 3003.8279
82 -225.5836723425 0.385E-03 0.6903435113 0.0206483963 3059.2008
84 -225.5838003990 0.388E-03 0.6913329143 0.0206629641 3105.8148
85 -225.5837946584 0.384E-03 0.6911579395 0.0206651170 3136.6978
86 -225.5838810277 0.389E-03 0.6918472836 0.0206763694 3186.9240
87 -225.5838560253 0.385E-03 0.6916344090 0.0206733442 3195.2378
88 -225.5838852209 0.382E-03 0.6918521460 0.0206761120 3203.5087
89 -225.5839319023 0.380E-03 0.6920976394 0.0206846982 3229.5686
91 -225.5839467334 0.380E-03 0.6922451535 0.0206871689 3266.4295
92 -225.5839626145 0.376E-03 0.6923472223 0.0206897903 3308.6078
93 -225.5839601042 0.372E-03 0.6922877950 0.0206896472 3354.9727
96 -225.5839184704 0.367E-03 0.6918843320 0.0206859592 3391.5378
97 -225.5838944798 0.364E-03 0.6917049541 0.0206830194 3417.5978
100 -225.5838689296 0.355E-03 0.6917629534 0.0206715245 3430.8853
101 -225.5838139324 0.355E-03 0.6915389898 0.0206598280 3476.4851
103 -225.5838042545 0.349E-03 0.6913895899 0.0206604857 3503.9015
104 -225.5838220190 0.346E-03 0.6915569829 0.0206624582 3569.5287
105 -225.5838172570 0.343E-03 0.6914924718 0.0206626931 3594.9529
107 -225.5838403273 0.329E-03 0.6916201038 0.0206664550 3613.1586
110 -225.5838223059 0.326E-03 0.6913272768 0.0206670067 3650.8205
111 -225.5838306564 0.323E-03 0.6912319862 0.0206719701 3744.4899
112 -225.5838153992 0.321E-03 0.6911462037 0.0206693825 3766.2265
114 -225.5838149424 0.315E-03 0.6910500605 0.0206716648 3768.8801
115 -225.5838307135 0.313E-03 0.6909913446 0.0206780761 3815.3658
117 -225.5838663366 0.308E-03 0.6912399775 0.0206832297 3850.5039
120 -225.5838631792 0.311E-03 0.6913010014 0.0206807648 3880.6122
121 -225.5838779705 0.309E-03 0.6913527840 0.0206838421 3903.3788
123 -225.5839289316 0.308E-03 0.6917411622 0.0206909941 3983.7526
124 -225.5839786743 0.298E-03 0.6919750172 0.0207017094 3985.8644
125 -225.5840338783 0.301E-03 0.6922727807 0.0207127403 4017.1000
126 -225.5839814763 0.303E-03 0.6919489920 0.0207033118 4066.2957
128 -225.5839646028 0.299E-03 0.6917707380 0.0207011916 4125.0292
131 -225.5839401217 0.293E-03 0.6916695526 0.0206943515 4155.9388
134 -225.5839096068 0.288E-03 0.6914710703 0.0206901515 4187.6071
135 -225.5838939841 0.286E-03 0.6912890622 0.0206900486 4253.9257
137 -225.5839065765 0.277E-03 0.6914452220 0.0206921570 4268.1013
138 -225.5838956037 0.275E-03 0.6913675576 0.0206908314 4361.0707
142 -225.5839709432 0.272E-03 0.6918558670 0.0207042457 4388.1120
143 -225.5839892919 0.270E-03 0.6919520229 0.0207074002 4403.1079
144 -225.5839722722 0.269E-03 0.6918595068 0.0207049926 4468.2094
147 -225.5839980826 0.265E-03 0.6921775634 0.0207061337 4482.8962
148 -225.5840186050 0.264E-03 0.6923814810 0.0207082295 4493.5788
149 -225.5840023790 0.263E-03 0.6922943692 0.0207053842 4565.3627
151 -225.5839434231 0.263E-03 0.6919384996 0.0206953689 4583.2162
153 -225.5839516530 0.262E-03 0.6920903675 0.0206947044 4618.1921
154 -225.5839824200 0.254E-03 0.6924625233 0.0206950694 4665.4634
155 -225.5839686451 0.252E-03 0.6923395482 0.0206938719 4726.4660
156 -225.5839445805 0.252E-03 0.6921919703 0.0206893666 4729.2738
157 -225.5839508733 0.250E-03 0.6922175778 0.0206908656 4747.9263
158 -225.5839677133 0.249E-03 0.6923716158 0.0206927175 4748.9457
160 -225.5839780694 0.248E-03 0.6924467438 0.0206938332 4799.7107
161 -225.5840032723 0.247E-03 0.6926588362 0.0206966078 4831.9537
162 -225.5840378847 0.248E-03 0.6928895089 0.0207025255 4843.2950
163 -225.5840365590 0.247E-03 0.6928597048 0.0207028667 4872.8821
165 -225.5840694296 0.246E-03 0.6930089116 0.0207094835 4935.0684
168 -225.5840403709 0.247E-03 0.6927479873 0.0207059711 4943.0305
169 -225.5840662248 0.245E-03 0.6928371719 0.0207117830 4974.4341
170 -225.5840953882 0.245E-03 0.6929805713 0.0207174222 5015.9176
171 -225.5840743521 0.245E-03 0.6928381834 0.0207143547 5023.9845
172 -225.5840550033 0.244E-03 0.6927015799 0.0207112884 5043.1003
173 -225.5840832481 0.244E-03 0.6928997811 0.0207155113 5074.0113
175 -225.5840732705 0.241E-03 0.6928782147 0.0207126035 5144.4488
176 -225.5840685294 0.240E-03 0.6928008992 0.0207126682 5161.1498
177 -225.5840832243 0.239E-03 0.6928519406 0.0207162163 5173.4259
181 -225.5840411244 0.238E-03 0.6925719700 0.0207102346 5182.6668
182 -225.5840203031 0.237E-03 0.6924528654 0.0207062111 5248.9808
185 -225.5840172416 0.231E-03 0.6925017015 0.0207037023 5295.3001
189 -225.5840298409 0.229E-03 0.6925563829 0.0207064422 5308.7497
190 -225.5840316939 0.228E-03 0.6926728759 0.0207049715 5355.0633
191 -225.5840304805 0.227E-03 0.6926833358 0.0207041516 5371.9620
193 -225.5840532989 0.227E-03 0.6927857407 0.0207084677 5421.3530
194 -225.5840472912 0.226E-03 0.6927825494 0.0207063828 5436.1839
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.387646 GB ] [ VIRT MEM : 11.809334 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12246.396633 s ] [ CPU TIME: 863926.333615 s ] <<<<< ..
* Number of generators 2621415
.. >>>>> [ RES MEM : 5.387646 GB ] [ VIRT MEM : 11.809334 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12246.402763 s ] [ CPU TIME: 863926.774317 s ] <<<<< ..
* Number of selectors 2621415
* 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 0.8489052486509879
Summary at N_det = 2621440
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.46894182
# PT2 -0.11510547 0.00022634
# rPT2 -0.11277040 0.00022175
#
# E+PT2 -225.58404729 0.00022634
# E+rPT2 -225.58171222 0.00022175
# ============ =============================
N_det = 2621440
N_states = 1
* State 1
< S^2 > = 2.085696818185221E-003
E = -225.468941824050
Variance = 0.692782549351766
PT norm = 0.143897125875059
PT2 = -0.115105467180190
rPT2 = -0.112770400103185
E+PT2 = -225.584047291230 +/- 2.263408138669266E-004
E+rPT2 = -225.581712224153 +/- 2.217491902404343E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -852.939425862584
Vee = 238.831851398746
Vecp = 0.000000000000000E+000
T = 225.134282918724
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1135 -225.65133859
-0.1162 -225.61262915
-0.1278 -225.61502725
-0.1629 -225.60685058
-0.2138 -225.60592001
-0.2716 -225.60562954
-0.3300 -225.60525051
=========== ===================
* Number of unique beta determinants 549134
* Number of unique alpha determinants 557549
.. >>>>> [ RES MEM : 5.017788 GB ] [ VIRT MEM : 11.744289 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12537.373077 s ] [ CPU TIME: 884297.462155 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) 8.600335858762264
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -225.4689418248 0.002086 0.316E-03
2 -225.4703920094 0.002450 0.202E-04
3 -225.4704145814 0.002471 0.386E-05
4 -225.4704227613 0.002504 0.120E-05
5 -225.4704255898 0.002509 0.115E-06
6 -225.4704258271 0.002507 0.145E-07
7 -225.4704258623 0.002506 0.183E-08
8 -225.4704258665 0.002505 0.191E-09
9 -225.4704258668 0.002505 0.190E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 10.220501 GB ] [ VIRT MEM : 18.124149 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15082.284571 s ] [ CPU TIME: 1062334.517504 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.376907 GB ] [ VIRT MEM : 12.106556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15082.787619 s ] [ CPU TIME: 1062341.241354 s ] <<<<< ..
* Energy of state 1 -225.4704258668128
* S^2 of state 1 0.2504960725742637E-02
* Saved determinants 5242880
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.263435 GB ] [ VIRT MEM : 11.675865 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15153.516318 s ] [ CPU TIME: 1063223.284233 s ] <<<<< ..
* Number of generators 5242768
.. >>>>> [ RES MEM : 5.263435 GB ] [ VIRT MEM : 11.675865 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15153.528088 s ] [ CPU TIME: 1063224.129684 s ] <<<<< ..
* Number of selectors 5242768
* Number of comb teeth 100
* pt2_n_tasks_max 525
* PT2 Energy denominator -225.4704258668128
.. >>>>> [ RES MEM : 6.101482 GB ] [ VIRT MEM : 12.515232 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15157.162785 s ] [ CPU TIME: 1063409.509637 s ] <<<<< ..
* Number of generators 5242768
.. >>>>> [ RES MEM : 6.101482 GB ] [ VIRT MEM : 12.515232 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15157.173991 s ] [ CPU TIME: 1063409.520752 s ] <<<<< ..
* Number of selectors 5242768
* Number of comb teeth 100
* pt2_n_tasks_max 525
* Number of tasks 7409747
* Number of fragmented tasks 54135
* Number of threads for PT2 72
* Memory (Gb) 18.57659448444843
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -225.5838602199 0.133E-02 0.6863287167 0.0202986688 681.6599
4 -225.5835401991 0.961E-03 0.6858420551 0.0201917756 833.7849
5 -225.5834196525 0.813E-03 0.6834698988 0.0202198171 947.6180
6 -225.5838241123 0.781E-03 0.6854343662 0.0202959380 1164.0170
7 -225.5846054566 0.105E-02 0.6907039994 0.0204297840 1242.4074
8 -225.5843472667 0.974E-03 0.6873817986 0.0204512459 1384.8906
9 -225.5851659768 0.120E-02 0.6907957877 0.0206330113 1520.6779
10 -225.5846878368 0.118E-02 0.6868412211 0.0205736450 1557.2390
11 -225.5855701725 0.140E-02 0.6932286177 0.0207126639 1643.9249
12 -225.5859346953 0.133E-02 0.6944975019 0.0208000694 1757.6832
13 -225.5856493352 0.126E-02 0.6939260684 0.0207163812 1900.4711
14 -225.5854768646 0.117E-02 0.6932152830 0.0206764635 2027.2419
15 -225.5853797511 0.110E-02 0.6929334916 0.0206510222 2129.8701
16 -225.5854758762 0.103E-02 0.6925214718 0.0206903601 2132.5570
17 -225.5853934370 0.968E-03 0.6919991881 0.0206729984 2262.1105
18 -225.5854214301 0.939E-03 0.6945828311 0.0206185821 2381.0739
19 -225.5851802579 0.920E-03 0.6939674574 0.0205581665 2456.7490
20 -225.5851556102 0.873E-03 0.6938926844 0.0205521391 2610.5613
21 -225.5851154506 0.831E-03 0.6939807697 0.0205315082 2639.1000
22 -225.5848993176 0.821E-03 0.6927592366 0.0204922026 2763.8063
23 -225.5846730559 0.817E-03 0.6915695841 0.0204427115 2859.4579
24 -225.5845405652 0.793E-03 0.6903163969 0.0204353740 2932.4800
25 -225.5843459634 0.785E-03 0.6891294261 0.0204019800 3036.0399
26 -225.5843241011 0.755E-03 0.6891933569 0.0203916998 3098.0440
27 -225.5844090442 0.731E-03 0.6893236105 0.0204166828 3232.3507
28 -225.5843408502 0.707E-03 0.6889638136 0.0204011116 3313.3639
29 -225.5846223303 0.738E-03 0.6903769874 0.0204607871 3522.0530
30 -225.5845250400 0.720E-03 0.6897388240 0.0204470730 3640.1354
31 -225.5841548323 0.790E-03 0.6873023337 0.0203902592 3661.8989
32 -225.5839842174 0.784E-03 0.6857175464 0.0203768813 3828.5932
33 -225.5840286633 0.761E-03 0.6867069408 0.0203670492 3943.5400
34 -225.5837624536 0.785E-03 0.6846350431 0.0203293179 3981.7021
35 -225.5837610900 0.762E-03 0.6845507107 0.0203269668 4072.8474
36 -225.5837634633 0.741E-03 0.6845151922 0.0203262195 4195.9705
37 -225.5837648161 0.720E-03 0.6844161891 0.0203259538 4250.4760
38 -225.5835784402 0.710E-03 0.6831706318 0.0202947847 4284.0932
39 -225.5837308650 0.708E-03 0.6838483121 0.0203308140 4377.6238
40 -225.5837929731 0.693E-03 0.6840713578 0.0203471867 4504.7474
41 -225.5838372681 0.677E-03 0.6839060635 0.0203680245 4594.4719
42 -225.5838376418 0.661E-03 0.6837772534 0.0203695516 4715.0101
43 -225.5838871038 0.647E-03 0.6841378613 0.0203750461 4788.1472
44 -225.5839909706 0.640E-03 0.6847114857 0.0203986961 4834.6461
45 -225.5841532911 0.647E-03 0.6853521463 0.0204352445 4908.2189
46 -225.5839870699 0.654E-03 0.6842361673 0.0204082111 4961.9883
47 -225.5838406246 0.657E-03 0.6830723167 0.0203855829 5089.3979
48 -225.5837923901 0.645E-03 0.6825866736 0.0203841701 5113.7422
49 -225.5838501007 0.629E-03 0.6835670941 0.0203695954 5184.9160
50 -225.5839126550 0.620E-03 0.6842617729 0.0203740517 5314.9866
51 -225.5839670227 0.610E-03 0.6843913392 0.0203902081 5385.8464
52 -225.5838632655 0.607E-03 0.6839243868 0.0203701228 5496.2609
54 -225.5838398649 0.585E-03 0.6837073506 0.0203712094 5671.8961
55 -225.5838388828 0.574E-03 0.6838491388 0.0203669133 5683.4910
57 -225.5837892191 0.555E-03 0.6835600240 0.0203590956 5744.7671
58 -225.5837178028 0.550E-03 0.6833578341 0.0203388606 5872.3162
59 -225.5837326613 0.540E-03 0.6831995015 0.0203492428 5879.8120
61 -225.5836731910 0.521E-03 0.6827689411 0.0203466670 5966.0041
62 -225.5837979090 0.527E-03 0.6835653879 0.0203656107 6027.5859
63 -225.5837620558 0.520E-03 0.6829816376 0.0203686040 6100.6680
64 -225.5838228473 0.516E-03 0.6833772381 0.0203769514 6141.9719
67 -225.5838204218 0.496E-03 0.6835139657 0.0203760141 6196.8482
68 -225.5838718811 0.492E-03 0.6836974734 0.0203879877 6294.1530
69 -225.5837828365 0.493E-03 0.6830202882 0.0203746540 6408.6592
71 -225.5836046073 0.480E-03 0.6820890594 0.0203391546 6485.9513
72 -225.5835504385 0.477E-03 0.6818943035 0.0203241825 6540.0058
73 -225.5835720393 0.471E-03 0.6819872230 0.0203302028 6561.6437
74 -225.5836091704 0.466E-03 0.6822172804 0.0203374268 6695.6589
75 -225.5836306231 0.460E-03 0.6823897131 0.0203404746 6699.5069
76 -225.5835514998 0.461E-03 0.6820245070 0.0203230671 6738.6150
77 -225.5835863141 0.456E-03 0.6822508547 0.0203278971 6841.0599
78 -225.5836177840 0.451E-03 0.6823555753 0.0203348364 6969.1612
80 -225.5835820572 0.442E-03 0.6823736732 0.0203216239 7044.8989
81 -225.5835493647 0.438E-03 0.6823056699 0.0203129438 7063.0469
82 -225.5836331867 0.440E-03 0.6829681698 0.0203247373 7165.7889
84 -225.5837043328 0.435E-03 0.6835570328 0.0203317270 7253.8269
85 -225.5836888679 0.430E-03 0.6836085136 0.0203249048 7296.5690
86 -225.5836855192 0.425E-03 0.6835745693 0.0203239600 7399.2402
87 -225.5836681533 0.420E-03 0.6834242812 0.0203211839 7513.4954
89 -225.5836005340 0.400E-03 0.6831634096 0.0203013647 7524.1075
91 -225.5836395655 0.392E-03 0.6834977768 0.0203047052 7665.1819
92 -225.5836870904 0.391E-03 0.6839527242 0.0203087717 7684.8259
93 -225.5837079342 0.387E-03 0.6839544479 0.0203156742 7749.7209
94 -225.5837513985 0.385E-03 0.6841917932 0.0203239105 7778.5475
95 -225.5836906931 0.386E-03 0.6836519654 0.0203177397 7827.3386
96 -225.5837151561 0.383E-03 0.6839175281 0.0203197517 7928.6901
97 -225.5836905254 0.380E-03 0.6838420555 0.0203142821 7981.7429
100 -225.5836400718 0.375E-03 0.6833388406 0.0203105078 8024.7209
101 -225.5835993764 0.374E-03 0.6830133497 0.0203049194 8037.0423
103 -225.5836101104 0.366E-03 0.6829853932 0.0203088056 8166.8759
104 -225.5836452817 0.365E-03 0.6831493563 0.0203160779 8258.0919
105 -225.5837241521 0.360E-03 0.6836396587 0.0203316156 8351.4401
106 -225.5837177165 0.357E-03 0.6836037731 0.0203303932 8352.5479
107 -225.5837809665 0.359E-03 0.6840504986 0.0203402176 8375.6770
109 -225.5836741916 0.360E-03 0.6833249439 0.0203241126 8411.0102
110 -225.5836656899 0.357E-03 0.6833193028 0.0203212440 8484.6860
111 -225.5836993096 0.355E-03 0.6835236669 0.0203271173 8550.4469
112 -225.5837279980 0.353E-03 0.6836111967 0.0203335812 8645.8839
113 -225.5837215713 0.350E-03 0.6835809226 0.0203324138 8652.0165
114 -225.5837726125 0.351E-03 0.6839793727 0.0203381916 8723.0226
115 -225.5837588266 0.348E-03 0.6840076643 0.0203332520 8756.8608
116 -225.5838053700 0.348E-03 0.6843094771 0.0203410401 8761.9997
117 -225.5837811419 0.346E-03 0.6841497242 0.0203374526 8823.6869
118 -225.5837756347 0.343E-03 0.6841464363 0.0203364855 8884.3770
120 -225.5837928818 0.338E-03 0.6841772537 0.0203408883 8965.9221
121 -225.5837664292 0.336E-03 0.6840873688 0.0203356832 9052.1829
123 -225.5837921865 0.329E-03 0.6843281411 0.0203388467 9134.2359
124 -225.5837731298 0.327E-03 0.6842656888 0.0203349878 9212.3268
125 -225.5837730612 0.324E-03 0.6841970360 0.0203361321 9354.8607
126 -225.5837971561 0.323E-03 0.6844199348 0.0203392058 9389.6219
127 -225.5838281080 0.321E-03 0.6846872806 0.0203416965 9396.6720
128 -225.5838504744 0.320E-03 0.6848211137 0.0203452784 9492.3288
129 -225.5838321371 0.318E-03 0.6846099183 0.0203443685 9560.0539
131 -225.5838561969 0.314E-03 0.6847994476 0.0203465864 9596.4749
132 -225.5839228051 0.318E-03 0.6852121997 0.0203571636 9719.8538
136 -225.5837710181 0.307E-03 0.6841235178 0.0203363781 9810.0335
137 -225.5837709173 0.305E-03 0.6841349161 0.0203361000 9874.9711
138 -225.5837594820 0.303E-03 0.6840005018 0.0203356788 9897.4110
139 -225.5837620490 0.300E-03 0.6839738225 0.0203369951 9935.9433
140 -225.5837587048 0.298E-03 0.6840622768 0.0203351421 9943.5639
141 -225.5837842121 0.297E-03 0.6842787479 0.0203380044 10007.9345
142 -225.5838033710 0.296E-03 0.6844004995 0.0203411796 10110.6864
143 -225.5838593224 0.299E-03 0.6848036222 0.0203497440 10164.2649
144 -225.5838658378 0.297E-03 0.6848600738 0.0203504778 10179.8709
145 -225.5838819393 0.295E-03 0.6849586044 0.0203527084 10201.5029
146 -225.5839361351 0.298E-03 0.6853645475 0.0203600053 10281.2505
147 -225.5839313647 0.296E-03 0.6853192556 0.0203587119 10361.2669
148 -225.5839171017 0.295E-03 0.6853179750 0.0203547515 10431.9229
150 -225.5838878777 0.293E-03 0.6852579687 0.0203478631 10448.6737
151 -225.5839065965 0.291E-03 0.6854615002 0.0203480420 10488.9959
152 -225.5839254630 0.285E-03 0.6854761241 0.0203529639 10579.8595
153 -225.5839420742 0.283E-03 0.6856361564 0.0203543769 10620.9637
154 -225.5839214754 0.282E-03 0.6854837085 0.0203515162 10753.2779
155 -225.5839121104 0.280E-03 0.6854448166 0.0203493069 10781.6220
156 -225.5839606296 0.283E-03 0.6858158964 0.0203565867 10853.5510
157 -225.5839201472 0.284E-03 0.6855425617 0.0203498154 10854.6263
158 -225.5838845561 0.284E-03 0.6852829323 0.0203448713 10919.3736
159 -225.5838752476 0.283E-03 0.6852389290 0.0203429096 10973.6734
160 -225.5838852422 0.281E-03 0.6852464300 0.0203457372 11005.6019
161 -225.5838936963 0.279E-03 0.6852211242 0.0203493033 11016.6550
162 -225.5839023354 0.278E-03 0.6852312747 0.0203514738 11037.2852
163 -225.5839137816 0.276E-03 0.6853017194 0.0203535275 11159.2409
165 -225.5839241954 0.273E-03 0.6854678222 0.0203543928 11251.2610
168 -225.5839626894 0.267E-03 0.6857467477 0.0203609997 11290.8832
169 -225.5839503956 0.266E-03 0.6857156432 0.0203580198 11403.8462
170 -225.5839704897 0.265E-03 0.6857843064 0.0203627824 11474.2802
171 -225.5839380831 0.266E-03 0.6855471209 0.0203578658 11505.1699
172 -225.5839460322 0.264E-03 0.6855506735 0.0203603564 11555.8400
173 -225.5839586102 0.263E-03 0.6855774070 0.0203636388 11592.1426
174 -225.5839619629 0.262E-03 0.6856009873 0.0203640730 11643.1307
175 -225.5839700862 0.260E-03 0.6857102515 0.0203640183 11684.6217
176 -225.5839535062 0.259E-03 0.6856173930 0.0203609345 11742.7220
177 -225.5839535625 0.258E-03 0.6855758957 0.0203619032 11779.0496
179 -225.5839854374 0.258E-03 0.6859657513 0.0203623077 11844.7069
181 -225.5839779674 0.252E-03 0.6860814791 0.0203556672 11908.8499
182 -225.5839651741 0.251E-03 0.6859474886 0.0203548329 11968.0107
183 -225.5839484879 0.250E-03 0.6858072212 0.0203528614 12010.1095
184 -225.5839424774 0.249E-03 0.6857196266 0.0203531168 12025.7336
187 -225.5838876584 0.247E-03 0.6853556876 0.0203451152 12037.4589
188 -225.5839135665 0.247E-03 0.6855835668 0.0203473726 12167.9263
190 -225.5839095647 0.246E-03 0.6854858608 0.0203486489 12219.9199
191 -225.5839224756 0.245E-03 0.6856076358 0.0203501427 12251.5992
192 -225.5839106428 0.244E-03 0.6855308400 0.0203480821 12274.8932
193 -225.5839266901 0.243E-03 0.6855928195 0.0203516072 12317.3838
194 -225.5839273204 0.242E-03 0.6855876916 0.0203520714 12448.5279
197 -225.5839076740 0.239E-03 0.6855031956 0.0203474777 12462.6556
198 -225.5839873771 0.236E-03 0.6858129045 0.0203661867 12550.3372
201 -225.5840011297 0.233E-03 0.6858065308 0.0203705880 12581.8079
202 -225.5840074345 0.232E-03 0.6858200802 0.0203719061 12617.7409
203 -225.5840216002 0.231E-03 0.6858687866 0.0203752869 12645.8511
204 -225.5840004461 0.231E-03 0.6857012781 0.0203723600 12681.4804
205 -225.5839810983 0.231E-03 0.6855698009 0.0203690313 12720.0831
206 -225.5839679334 0.230E-03 0.6855179054 0.0203661468 12799.3901
207 -225.5839719685 0.229E-03 0.6855894674 0.0203661527 12851.7690
208 -225.5839796691 0.228E-03 0.6856398892 0.0203672176 12860.4185
209 -225.5839542673 0.228E-03 0.6854653371 0.0203632934 12863.7340
212 -225.5839885975 0.230E-03 0.6856470613 0.0203695694 12933.6482
213 -225.5840074742 0.229E-03 0.6857503678 0.0203730682 13004.7849
215 -225.5840004708 0.228E-03 0.6855949626 0.0203748361 13020.8260
216 -225.5840116763 0.227E-03 0.6856337629 0.0203772103 13090.2679
217 -225.5840269822 0.226E-03 0.6856894884 0.0203808862 13141.7140
218 -225.5840387376 0.225E-03 0.6857514095 0.0203832942 13219.1348
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 6.670895 GB ] [ VIRT MEM : 12.550816 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28399.599856 s ] [ CPU TIME: 1997986.788891 s ] <<<<< ..
* Number of generators 5242768
.. >>>>> [ RES MEM : 6.670895 GB ] [ VIRT MEM : 12.550816 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28399.611028 s ] [ CPU TIME: 1997986.799980 s ] <<<<< ..
* Number of selectors 5242768
* 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 0.8508637386507135
Summary at N_det = 5242880
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.47042587
# PT2 -0.11358059 0.00021829
# rPT2 -0.11131258 0.00021393
#
# E+PT2 -225.58400645 0.00021829
# E+rPT2 -225.58173845 0.00021393
# ============ =============================
N_det = 5242880
N_states = 1
* State 1
< S^2 > = 2.504960725742637E-003
E = -225.470425866813
Variance = 0.685634500479369
PT norm = 0.142741358739979
PT2 = -0.113580585708092
rPT2 = -0.111312581235629
E+PT2 = -225.584006452521 +/- 2.182881063807722E-004
E+rPT2 = -225.581738448048 +/- 2.139292769340779E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -852.940619132566
Vee = 238.828217793643
Vecp = 0.000000000000000E+000
T = 225.137625751046
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1128 -225.58374079
-0.1135 -225.60179871
-0.1162 -225.60745506
-0.1278 -225.61388865
-0.1629 -225.60690305
-0.2138 -225.60599494
-0.2716 -225.60570051
=========== ===================
* Number of unique beta determinants 950253
* Number of unique alpha determinants 968758
.. >>>>> [ RES MEM : 7.718277 GB ] [ VIRT MEM : 15.161880 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29239.455719 s ] [ CPU TIME: 2056407.263804 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 10485760
* Number of threads for diagonalization 72
* Memory(Gb) 16.76823606714606
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -225.4704258673 0.002505 0.311E-03
2 -225.4719171172 0.003014 0.120E-04
3 -225.4719303911 0.003031 0.198E-05
4 -225.4719338606 0.003050 0.343E-06
5 -225.4719349892 0.003055 0.781E-07
6 -225.4719351469 0.003055 0.632E-08
7 -225.4719351650 0.003052 0.117E-08
8 -225.4719351674 0.003052 0.136E-09
9 -225.4719351678 0.003052 0.166E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 18.088837 GB ] [ VIRT MEM : 27.856239 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36594.405666 s ] [ CPU TIME: 2568841.222369 s ] <<<<< ..
.. >>>>> [ RES MEM : 8.401566 GB ] [ VIRT MEM : 15.823021 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36595.361424 s ] [ CPU TIME: 2568847.866875 s ] <<<<< ..
* Energy of state 1 -225.4719351677995
* S^2 of state 1 0.3052006978681041E-02
* Saved determinants 10485760
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.467560 GB ] [ VIRT MEM : 14.315590 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36725.421758 s ] [ CPU TIME: 2570496.359232 s ] <<<<< ..
* Number of generators 10485533
.. >>>>> [ RES MEM : 7.467560 GB ] [ VIRT MEM : 14.315590 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36725.444680 s ] [ CPU TIME: 2570498.005881 s ] <<<<< ..
* Number of selectors 10485533
* Number of comb teeth 100
* pt2_n_tasks_max 638
* PT2 Energy denominator -225.4719351677995
.. >>>>> [ RES MEM : 8.521282 GB ] [ VIRT MEM : 15.369801 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36732.552880 s ] [ CPU TIME: 2570858.648722 s ] <<<<< ..
* Number of generators 10485533
.. >>>>> [ RES MEM : 8.521282 GB ] [ VIRT MEM : 15.369801 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36732.574835 s ] [ CPU TIME: 2570858.670567 s ] <<<<< ..
* Number of selectors 10485533
* Number of comb teeth 100
* pt2_n_tasks_max 638
* Number of tasks 13040953
* Number of fragmented tasks 54473
* Number of threads for PT2 72
* Memory (Gb) 18.33211432736367
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -225.5806309896 0.297E-02 0.6511677671 0.0196069872 1225.8223
4 -225.5819612202 0.247E-02 0.6620560306 0.0197766040 1435.6978
5 -225.5810551716 0.224E-02 0.6562509911 0.0196263439 1711.4417
6 -225.5815321319 0.187E-02 0.6599749001 0.0197247472 2047.0332
7 -225.5817431305 0.158E-02 0.6591449637 0.0197969061 2290.1082
8 -225.5830335716 0.198E-02 0.6688218721 0.0199850179 2555.0863
9 -225.5836365177 0.185E-02 0.6730462192 0.0200682183 2848.5248
10 -225.5837317098 0.164E-02 0.6740215444 0.0200635114 2940.1460
11 -225.5834114318 0.151E-02 0.6725712526 0.0200088782 3172.6452
12 -225.5837173493 0.141E-02 0.6749700372 0.0200409630 3327.0002
13 -225.5835453964 0.131E-02 0.6747820983 0.0199788042 3578.0124
14 -225.5833843989 0.122E-02 0.6737930493 0.0199451155 3757.3147
15 -225.5839821589 0.129E-02 0.6774203113 0.0200499170 4037.1357
16 -225.5842015156 0.122E-02 0.6786239596 0.0200886029 4069.5824
17 -225.5840989315 0.119E-02 0.6779447872 0.0200675233 4238.7884
18 -225.5840795410 0.112E-02 0.6769788116 0.0200920697 4437.1114
19 -225.5841292812 0.106E-02 0.6772484603 0.0201156334 4688.4313
20 -225.5842503295 0.102E-02 0.6783682727 0.0201294591 4902.4223
21 -225.5842422493 0.965E-03 0.6785361894 0.0201336879 5039.8953
22 -225.5844371460 0.941E-03 0.6793146456 0.0201852284 5225.6833
23 -225.5846180772 0.917E-03 0.6807432372 0.0202172830 5410.2504
24 -225.5847810744 0.893E-03 0.6822604088 0.0202233266 5573.1983
25 -225.5848625301 0.860E-03 0.6825502414 0.0202486123 5787.0022
26 -225.5845130889 0.838E-03 0.6807149497 0.0201722533 5846.4013
27 -225.5845304404 0.806E-03 0.6801105299 0.0201959898 6115.5843
28 -225.5845480304 0.776E-03 0.6803322279 0.0202009656 6346.7972
29 -225.5845584612 0.749E-03 0.6807499988 0.0201932094 6608.3391
30 -225.5845473929 0.723E-03 0.6806501345 0.0201904186 6753.6283
31 -225.5845433077 0.700E-03 0.6808899650 0.0201784369 6918.2431
32 -225.5845492528 0.677E-03 0.6809080905 0.0201777825 7167.5303
33 -225.5845127412 0.657E-03 0.6801436878 0.0201861539 7350.2303
34 -225.5844657051 0.639E-03 0.6799521662 0.0201754974 7616.4283
35 -225.5844509073 0.621E-03 0.6795476080 0.0201779842 7692.5528
36 -225.5844608872 0.603E-03 0.6800775844 0.0201672994 7858.7436
37 -225.5844707875 0.585E-03 0.6796959491 0.0201810627 8007.4936
38 -225.5844845322 0.569E-03 0.6794632840 0.0201899464 8045.5417
39 -225.5842832181 0.590E-03 0.6780038740 0.0201617706 8297.3684
40 -225.5843736274 0.582E-03 0.6790518182 0.0201654424 8429.7574
41 -225.5843694152 0.568E-03 0.6792801621 0.0201572683 8588.6103
42 -225.5842246528 0.573E-03 0.6782154789 0.0201353495 8868.3633
43 -225.5843047968 0.565E-03 0.6788311373 0.0201435903 9007.3567
45 -225.5843648416 0.542E-03 0.6795826737 0.0201384725 9234.8843
47 -225.5844151715 0.524E-03 0.6804167132 0.0201343503 9446.0866
48 -225.5843536480 0.487E-03 0.6802433015 0.0201202746 9622.4253
49 -225.5843593782 0.477E-03 0.6801164284 0.0201250478 9833.3304
50 -225.5844034398 0.469E-03 0.6805045841 0.0201328551 10046.3570
51 -225.5844081095 0.460E-03 0.6804570850 0.0201343367 10077.9904
52 -225.5844176500 0.451E-03 0.6805367458 0.0201347575 10294.2977
53 -225.5845196089 0.454E-03 0.6811131030 0.0201543058 10425.7473
54 -225.5845237523 0.445E-03 0.6811622086 0.0201548401 10522.8093
55 -225.5846639552 0.459E-03 0.6820054763 0.0201802701 10731.0524
58 -225.5845604709 0.435E-03 0.6810828943 0.0201633507 10937.4192
59 -225.5845743992 0.427E-03 0.6813727854 0.0201615128 11068.8887
61 -225.5844908472 0.421E-03 0.6805783324 0.0201556518 11109.2593
62 -225.5844535043 0.415E-03 0.6800610689 0.0201567420 11253.8093
63 -225.5844538144 0.409E-03 0.6800637063 0.0201553480 11421.1324
65 -225.5845218448 0.400E-03 0.6808039117 0.0201622773 11457.3223
67 -225.5845657824 0.393E-03 0.6813209828 0.0201629665 11589.4927
68 -225.5845670700 0.387E-03 0.6812439839 0.0201653153 11693.0583
69 -225.5845419366 0.383E-03 0.6810503747 0.0201612001 11908.2436
70 -225.5845053240 0.379E-03 0.6806062085 0.0201608140 11953.0843
71 -225.5845747945 0.373E-03 0.6808584407 0.0201828162 12159.0645
73 -225.5845067227 0.369E-03 0.6803605166 0.0201725422 12185.9834
74 -225.5845512828 0.366E-03 0.6807950566 0.0201752085 12398.7693
75 -225.5845163031 0.363E-03 0.6805018107 0.0201720186 12462.1433
76 -225.5844138435 0.373E-03 0.6797805018 0.0201569682 12565.5787
77 -225.5844568577 0.370E-03 0.6799013496 0.0201677053 12718.7620
78 -225.5845348276 0.374E-03 0.6802966620 0.0201825803 12884.6703
79 -225.5845510630 0.369E-03 0.6803723567 0.0201853592 12950.4046
80 -225.5845499785 0.365E-03 0.6804070282 0.0201824281 13116.4304
81 -225.5845705313 0.361E-03 0.6806587753 0.0201838631 13137.8706
82 -225.5845560970 0.357E-03 0.6807251334 0.0201775135 13189.3053
83 -225.5845668886 0.353E-03 0.6806586059 0.0201816130 13259.2240
84 -225.5845611265 0.348E-03 0.6806653112 0.0201806228 13515.3974
85 -225.5845597352 0.344E-03 0.6808187242 0.0201763338 13536.9504
86 -225.5845475408 0.340E-03 0.6807529996 0.0201731194 13706.4054
87 -225.5845938300 0.340E-03 0.6810181277 0.0201818306 13907.3204
89 -225.5845299654 0.327E-03 0.6807801114 0.0201671264 13957.5482
91 -225.5845868614 0.325E-03 0.6810834759 0.0201782996 14220.6054
92 -225.5846477977 0.328E-03 0.6815794730 0.0201857005 14297.4466
93 -225.5847031503 0.329E-03 0.6819988963 0.0201925042 14397.7455
94 -225.5846876295 0.326E-03 0.6819747872 0.0201878664 14502.9784
96 -225.5847894275 0.334E-03 0.6827141284 0.0202009282 14614.3163
97 -225.5847389667 0.334E-03 0.6823217204 0.0201940217 14835.5282
100 -225.5846852573 0.327E-03 0.6819394030 0.0201853891 14918.2802
101 -225.5846729420 0.324E-03 0.6818421773 0.0201846226 14954.9965
103 -225.5846215611 0.323E-03 0.6816906908 0.0201730399 15194.2144
104 -225.5845507786 0.328E-03 0.6812523957 0.0201609220 15404.9854
105 -225.5845338715 0.320E-03 0.6812313518 0.0201527800 15540.4047
106 -225.5845123648 0.317E-03 0.6810267533 0.0201506418 15580.6804
108 -225.5845411956 0.319E-03 0.6813196637 0.0201525628 15631.0503
109 -225.5845105089 0.317E-03 0.6811666793 0.0201465123 15743.5203
110 -225.5844716859 0.317E-03 0.6808212718 0.0201423829 15892.2396
111 -225.5844668818 0.314E-03 0.6808185322 0.0201412632 16052.1795
113 -225.5845067198 0.310E-03 0.6810970010 0.0201466446 16150.9303
114 -225.5845120256 0.307E-03 0.6812108951 0.0201458616 16252.7810
115 -225.5845336039 0.305E-03 0.6813782904 0.0201487839 16376.1083
117 -225.5845621525 0.302E-03 0.6814936081 0.0201550717 16420.8347
119 -225.5845305008 0.298E-03 0.6812128546 0.0201516090 16447.5395
120 -225.5845631414 0.297E-03 0.6815649847 0.0201530503 16632.4297
121 -225.5845543159 0.295E-03 0.6815468534 0.0201505503 16706.0604
122 -225.5845384415 0.296E-03 0.6814518110 0.0201469089 16796.0143
123 -225.5845410491 0.294E-03 0.6814588015 0.0201471172 16998.4399
124 -225.5845341631 0.291E-03 0.6814433753 0.0201455392 17099.4224
125 -225.5845653377 0.291E-03 0.6815481994 0.0201525928 17293.3354
126 -225.5845235950 0.291E-03 0.6812723606 0.0201456167 17426.6332
127 -225.5845765507 0.294E-03 0.6816665100 0.0201522603 17479.2053
128 -225.5846051724 0.293E-03 0.6819052077 0.0201558430 17671.3983
131 -225.5846067813 0.289E-03 0.6820148012 0.0201520250 17846.3573
133 -225.5845379576 0.289E-03 0.6814852085 0.0201436463 17909.5318
134 -225.5845484914 0.287E-03 0.6815604081 0.0201455736 17946.7282
135 -225.5845334946 0.285E-03 0.6814840196 0.0201421161 17986.2974
136 -225.5845072291 0.284E-03 0.6813029322 0.0201372028 18213.8956
137 -225.5844739368 0.269E-03 0.6812015500 0.0201292442 18283.6704
138 -225.5844628775 0.267E-03 0.6811604707 0.0201262924 18422.6423
139 -225.5844560174 0.265E-03 0.6811131684 0.0201250618 18512.4603
140 -225.5844596382 0.264E-03 0.6810835427 0.0201268336 18524.9314
141 -225.5844540689 0.262E-03 0.6809914829 0.0201273094 18570.9703
142 -225.5844868111 0.262E-03 0.6812067717 0.0201329958 18681.2489
143 -225.5844752116 0.260E-03 0.6811614116 0.0201312140 18882.0161
145 -225.5844634942 0.258E-03 0.6811854310 0.0201267727 18973.5836
146 -225.5844916474 0.257E-03 0.6813458792 0.0201315964 19014.3261
147 -225.5844592993 0.258E-03 0.6811424508 0.0201262046 19134.6553
148 -225.5844914964 0.258E-03 0.6812986634 0.0201325515 19136.5274
149 -225.5845113713 0.257E-03 0.6814252792 0.0201351056 19293.9877
150 -225.5845074992 0.255E-03 0.6813761928 0.0201348504 19300.6786
151 -225.5845319731 0.255E-03 0.6815379744 0.0201383929 19459.8113
152 -225.5844998907 0.255E-03 0.6812820306 0.0201344959 19614.1467
153 -225.5845395812 0.257E-03 0.6815030102 0.0201419444 19735.7324
154 -225.5845312254 0.255E-03 0.6816167554 0.0201346472 19777.0995
155 -225.5844910584 0.256E-03 0.6813546811 0.0201285444 19927.2123
156 -225.5845137208 0.255E-03 0.6814922829 0.0201324202 20075.8191
158 -225.5845199919 0.252E-03 0.6815718815 0.0201327240 20086.7085
159 -225.5845290744 0.251E-03 0.6816828527 0.0201330655 20242.5783
160 -225.5845089689 0.250E-03 0.6815274140 0.0201296750 20299.6052
161 -225.5845015988 0.249E-03 0.6814256661 0.0201300160 20318.9753
162 -225.5845041654 0.247E-03 0.6814751944 0.0201296924 20367.2482
163 -225.5844967753 0.246E-03 0.6814516917 0.0201277377 20560.1552
165 -225.5844868117 0.243E-03 0.6813503694 0.0201282305 20749.7273
167 -225.5844687729 0.241E-03 0.6812383163 0.0201253625 20800.0570
168 -225.5844511219 0.240E-03 0.6811516741 0.0201217600 20872.7194
169 -225.5844557206 0.228E-03 0.6812774729 0.0201214477 20988.6113
170 -225.5844666164 0.227E-03 0.6813237710 0.0201236181 21112.6075
171 -225.5844765113 0.226E-03 0.6814258138 0.0201250665 21223.3408
172 -225.5844610820 0.225E-03 0.6813413312 0.0201223791 21386.9614
173 -225.5844607743 0.224E-03 0.6813153235 0.0201231540 21424.2377
174 -225.5844840145 0.224E-03 0.6814698355 0.0201271966 21473.8518
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 11.272049 GB ] [ VIRT MEM : 17.161625 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 58247.496443 s ] [ CPU TIME: 4109288.679803 s ] <<<<< ..
* Number of generators 10485533
.. >>>>> [ RES MEM : 11.272049 GB ] [ VIRT MEM : 17.161625 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 58247.520113 s ] [ CPU TIME: 4109288.702704 s ] <<<<< ..
* Number of selectors 10485533
* Number of comb teeth 100
* pt2_n_tasks_max 638
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
Summary at N_det = 10485760
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.47193517
# PT2 -0.11254885 0.00022362
# rPT2 -0.11032825 0.00021921
#
# E+PT2 -225.58448401 0.00022362
# E+rPT2 -225.58226342 0.00021921
# ============ =============================
N_det = 10485760
N_states = 1
* State 1
< S^2 > = 3.052006978681041E-003
E = -225.471935167799
Variance = 0.681469835530987
PT norm = 0.141870351447676
PT2 = -0.112548846691349
rPT2 = -0.110328248344197
E+PT2 = -225.584484014491 +/- 2.236226555105656E-004
E+rPT2 = -225.582263416144 +/- 2.192105614393205E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -852.941022089662
Vee = 238.824017585071
Vecp = 0.000000000000000E+000
T = 225.140719615728
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1113 -225.64110409
-0.1128 -225.60529914
-0.1135 -225.61080307
-0.1162 -225.61011468
-0.1278 -225.61396928
-0.1629 -225.60718178
-0.2138 -225.60618415
=========== ===================
Wall time: 16:11:24
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