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Master : irene4725
Slaves : irene4741,irene4761,irene4762,irene4767
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Warning:
Two-electron integrals were not saved to disk in a previous run.
If the 4-index transformation takes time, you may consider
killing this job and running
qp_run four_idx_transform imidazole
as a single-node job before re-submitting the current job.
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Date: 11/05/2021 17:27:54
===============
Quantum Package
===============
Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2
Git Date : Fri Apr 23 23:57:13 2021 +0200
Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e
EZFIO Dir : imidazole
Task server running : tcp://10.131.5.6:41279
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.012863 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.000250 s ] [ CPU TIME: 0.023800 s ] <<<<< ..
* mo_num 90
MO map initialized: 8386560
.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.016308 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.038022 s ] [ CPU TIME: 0.283620 s ] <<<<< ..
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.016495 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.054476 s ] [ CPU TIME: 2.372955 s ] <<<<< ..
* N_int 2
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.016495 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.055960 s ] [ CPU TIME: 2.561788 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.016495 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.057146 s ] [ CPU TIME: 2.710981 s ] <<<<< ..
AO map initialized : 10399080
Providing the AO integrals
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.016682 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.070784 s ] [ CPU TIME: 4.440762 s ] <<<<< ..
.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.016682 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.071589 s ] [ CPU TIME: 4.543181 s ] <<<<< ..
.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.016682 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.072412 s ] [ CPU TIME: 4.648303 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.016804 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.076488 s ] [ CPU TIME: 5.125029 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.016842 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.080446 s ] [ CPU TIME: 5.610465 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.016869 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.085011 s ] [ CPU TIME: 6.148563 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.016869 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.086162 s ] [ CPU TIME: 6.293825 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.017040 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.089584 s ] [ CPU TIME: 6.723647 s ] <<<<< ..
.. >>>>> [ IO READ: is_periodic ] <<<<< ..
.. >>>>> [ RES MEM : 0.019520 GB ] [ VIRT MEM : 8.754223 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.162349 s ] [ CPU TIME: 11.392968 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019520 GB ] [ VIRT MEM : 8.754223 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.165097 s ] [ CPU TIME: 11.743536 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.019760 GB ] [ VIRT MEM : 8.754223 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.169134 s ] [ CPU TIME: 12.259678 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.019772 GB ] [ VIRT MEM : 8.754223 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.172798 s ] [ CPU TIME: 12.726750 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.019787 GB ] [ VIRT MEM : 8.754223 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.176432 s ] [ CPU TIME: 13.189202 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
================ ============ ============ ============ ============
Minimal interatomic distance found: 1.0026 Angstrom
Sorting the map
AO integrals provided:
Size of AO map : 67.8052654266357 MB
Number of AO integrals : 5517294
cpu time : 237.191898000000 s
wall time : 2.11765694618225 s ( x 112.006762203677 )
AO -> MO integrals transformation
---------------------------------
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.111073 GB ] [ VIRT MEM : 8.891335 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.192555 s ] [ CPU TIME: 242.159697 s ] <<<<< ..
Read mo_coef
Buffers : 25.31765 MB / core
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 0.608242 GB ] [ VIRT MEM : 11.259918 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.333775 s ] [ CPU TIME: 247.037864 s ] <<<<< ..
.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.627628 GB ] [ VIRT MEM : 11.259918 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.334808 s ] [ CPU TIME: 247.173057 s ] <<<<< ..
4.210526 % in 2.09900903701782 s 72.7400703430176 MB
Molecular integrals provided:
Size of MO map 74.4732589721680 MB
Number of MO integrals: 4411927
cpu time : 243.216785000000 s
wall time : 2.65527296066284 s ( x 91.5976581704373 )
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 0.388821 GB ] [ VIRT MEM : 9.267815 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.853516 s ] [ CPU TIME: 486.125173 s ] <<<<< ..
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.388821 GB ] [ VIRT MEM : 9.267815 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.917010 s ] [ CPU TIME: 494.189237 s ] <<<<< ..
* mo_label Canonical
* Number of determinants 1
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.388821 GB ] [ VIRT MEM : 9.267815 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.980583 s ] [ CPU TIME: 502.263996 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.388821 GB ] [ VIRT MEM : 9.267815 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.981608 s ] [ CPU TIME: 502.394186 s ] <<<<< ..
* Dimension of the psi arrays 5242880
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.545105 GB ] [ VIRT MEM : 9.439693 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.079624 s ] [ CPU TIME: 507.106007 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 0.584118 GB ] [ VIRT MEM : 9.482666 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.115544 s ] [ CPU TIME: 507.116295 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 0.584118 GB ] [ VIRT MEM : 9.482666 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.116589 s ] [ CPU TIME: 507.116573 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 1.175877 GB ] [ VIRT MEM : 11.602913 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.313703 s ] [ CPU TIME: 532.266982 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 1.175877 GB ] [ VIRT MEM : 11.602913 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.319395 s ] [ CPU TIME: 532.874456 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.175877 GB ] [ VIRT MEM : 11.602913 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.327222 s ] [ CPU TIME: 533.572133 s ] <<<<< ..
.. >>>>> [ IO READ: restore_symm ] <<<<< ..
.. >>>>> [ RES MEM : 1.183613 GB ] [ VIRT MEM : 11.663021 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.395373 s ] [ CPU TIME: 542.224915 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.183613 GB ] [ VIRT MEM : 11.663021 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.438168 s ] [ CPU TIME: 547.701260 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.183613 GB ] [ VIRT MEM : 11.663021 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.439010 s ] [ CPU TIME: 547.810057 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 1.184750 GB ] [ VIRT MEM : 11.663021 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.486433 s ] [ CPU TIME: 553.875733 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 1.184750 GB ] [ VIRT MEM : 11.663021 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.497570 s ] [ CPU TIME: 555.290638 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.184750 GB ] [ VIRT MEM : 11.663021 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.497816 s ] [ CPU TIME: 555.323705 s ] <<<<< ..
* Nuclear repulsion energy 163.5043495712126
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 1.184750 GB ] [ VIRT MEM : 11.663021 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.498819 s ] [ CPU TIME: 555.449968 s ] <<<<< ..
.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< ..
.. >>>>> [ RES MEM : 1.477654 GB ] [ VIRT MEM : 11.985306 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.653958 s ] [ CPU TIME: 575.243684 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.478020 GB ] [ VIRT MEM : 11.985439 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.814617 s ] [ CPU TIME: 643.637072 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.478020 GB ] [ VIRT MEM : 12.157318 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.815790 s ] [ CPU TIME: 643.786947 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 1.478020 GB ] [ VIRT MEM : 12.157318 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.816527 s ] [ CPU TIME: 643.881078 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.478020 GB ] [ VIRT MEM : 12.157318 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.817560 s ] [ CPU TIME: 644.012524 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.478020 GB ] [ VIRT MEM : 12.157318 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.818488 s ] [ CPU TIME: 644.130107 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.478020 GB ] [ VIRT MEM : 12.157318 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.819412 s ] [ CPU TIME: 644.247771 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.478020 GB ] [ VIRT MEM : 12.157318 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.820116 s ] [ CPU TIME: 644.334525 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 1.478020 GB ] [ VIRT MEM : 12.157318 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.820968 s ] [ CPU TIME: 644.446236 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 1.478020 GB ] [ VIRT MEM : 12.157318 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.821991 s ] [ CPU TIME: 644.576716 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 1.478020 GB ] [ VIRT MEM : 12.157318 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.822859 s ] [ CPU TIME: 644.687114 s ] <<<<< ..
* Target maximum memory (GB) 250
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.525784 GB ] [ VIRT MEM : 12.227768 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.854429 s ] [ CPU TIME: 648.533676 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.525784 GB ] [ VIRT MEM : 12.227768 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.854858 s ] [ CPU TIME: 648.588905 s ] <<<<< ..
* Energy of state 1 -224.8353567123985
* S^2 of state 1 0.000000000000000
* Saved determinants 1
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.525978 GB ] [ VIRT MEM : 12.227959 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.955071 s ] [ CPU TIME: 661.354540 s ] <<<<< ..
* Number of generators 1
* Number of comb teeth 1
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 1.525978 GB ] [ VIRT MEM : 12.227959 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.955794 s ] [ CPU TIME: 661.451486 s ] <<<<< ..
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 1.525978 GB ] [ VIRT MEM : 12.227959 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.956623 s ] [ CPU TIME: 661.556942 s ] <<<<< ..
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 1.525978 GB ] [ VIRT MEM : 12.227959 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.957545 s ] [ CPU TIME: 661.674209 s ] <<<<< ..
* Number of unique beta determinants 1
* Number of unique alpha determinants 1
.. >>>>> [ RES MEM : 1.527622 GB ] [ VIRT MEM : 12.786575 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.958173 s ] [ CPU TIME: 661.753658 s ] <<<<< ..
* Number of selectors 1
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
.. >>>>> [ RES MEM : 1.527847 GB ] [ VIRT MEM : 13.044495 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.959246 s ] [ CPU TIME: 661.890604 s ] <<<<< ..
* Number of core MOs 5
* pt2_n_tasks_max 1
* PT2 Energy denominator -224.8353567123985
* Estimated memory/thread (Gb) 0.1490116119384766E-06
* 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 virtual MOs 0
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 1.530422 GB ] [ VIRT MEM : 13.259346 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.461618 s ] [ CPU TIME: 710.137680 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.530571 GB ] [ VIRT MEM : 13.259346 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.544718 s ] [ CPU TIME: 710.220254 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.530571 GB ] [ VIRT MEM : 13.259346 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.568505 s ] [ CPU TIME: 710.220525 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.530571 GB ] [ VIRT MEM : 13.259346 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.574147 s ] [ CPU TIME: 710.220765 s ] <<<<< ..
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.530571 GB ] [ VIRT MEM : 13.259346 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.574835 s ] [ CPU TIME: 710.220992 s ] <<<<< ..
Overlap of perturbed states:
0.422687484399330
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.7262492829758714E-12
Summary at N_det = 1
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -224.83535671
# PT2 -0.89082823 0.00000000
# rPT2 -0.62615876 0.00000000
#
# E+PT2 -225.72618494 0.00000000
# E+rPT2 -225.46151547 0.00000000
# ============ =============================
N_det = 1
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -224.835356712398
Variance = 2.44224730845315 +/- 0.000000000000000E+000
PT norm = 0.650144202772992 +/- 0.000000000000000E+000
PT2 = -0.890828231896448 +/- 0.000000000000000E+000
rPT2 = -0.626158760560520 +/- 0.000000000000000E+000
E+PT2 = -225.726184944295 +/- 0.000000000000000E+000
E+rPT2 = -225.461515472959 +/- 0.000000000000000E+000
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.529610 GB ] [ VIRT MEM : 13.259346 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.843154 s ] [ CPU TIME: 710.548541 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 = 163.504349571213
Ven = -852.571194581939
Vee = 239.643974788606
Vecp = 0.000000000000000E+000
T = 224.587513509721
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.538059 GB ] [ VIRT MEM : 13.259346 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.128629 s ] [ CPU TIME: 746.725249 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.538063 GB ] [ VIRT MEM : 13.259346 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.132319 s ] [ CPU TIME: 747.191111 s ] <<<<< ..
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.538063 GB ] [ VIRT MEM : 13.259346 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.135690 s ] [ CPU TIME: 747.614245 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 1.538067 GB ] [ VIRT MEM : 13.259346 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.216019 s ] [ CPU TIME: 757.797845 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.540359 GB ] [ VIRT MEM : 13.259346 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.370035 s ] [ CPU TIME: 777.508511 s ] <<<<< ..
* Energy of state 1 -224.8546821874787
* S^2 of state 1 0.000000000000000
* Saved determinants 5
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.540585 GB ] [ VIRT MEM : 13.259346 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.899447 s ] [ CPU TIME: 806.088070 s ] <<<<< ..
* Number of generators 5
* Number of comb teeth 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Number of unique beta determinants 5
* Number of unique alpha determinants 5
.. >>>>> [ RES MEM : 1.540585 GB ] [ VIRT MEM : 13.259346 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.899849 s ] [ CPU TIME: 806.144151 s ] <<<<< ..
* Number of selectors 5
* pt2_n_tasks_max 1
* PT2 Energy denominator -224.8546821874787
* Estimated memory/thread (Gb) 0.7450580596923828E-06
Overlap of perturbed states:
0.370155099385858
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.3033806617911827E-01
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -224.85468219
# PT2 -0.84631563 0.00000000
# rPT2 -0.61767871 0.00000000
#
# E+PT2 -225.70099782 0.00000000
# E+rPT2 -225.47236090 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -224.854682187479
Variance = 2.40845552126495 +/- 0.000000000000000E+000
PT norm = 0.608403730581806 +/- 0.000000000000000E+000
PT2 = -0.846315632361213 +/- 0.000000000000000E+000
rPT2 = -0.617678708593323 +/- 0.000000000000000E+000
E+PT2 = -225.700997819840 +/- 0.000000000000000E+000
E+rPT2 = -225.472360896072 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 163.504349571213
Ven = -852.527869622079
Vee = 239.574853182026
Vecp = 0.000000000000000E+000
T = 224.593984681362
Starting slaves
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6262 -226.26233093
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.756371 GB ] [ VIRT MEM : 13.495686 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.022759 s ] [ CPU TIME: 921.759769 s ] <<<<< ..
* Energy of state 1 -224.8634357534430
* S^2 of state 1 0.3405352330781902E-02
* Saved determinants 10
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.756489 GB ] [ VIRT MEM : 13.495686 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.436133 s ] [ CPU TIME: 1014.999580 s ] <<<<< ..
* Number of generators 10
* Number of comb teeth 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Number of unique beta determinants 7
* Number of unique alpha determinants 6
.. >>>>> [ RES MEM : 1.756489 GB ] [ VIRT MEM : 13.495686 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.436546 s ] [ CPU TIME: 1015.058375 s ] <<<<< ..
* Number of selectors 10
* pt2_n_tasks_max 1
* PT2 Energy denominator -224.8634357534430
* Estimated memory/thread (Gb) 0.1490116119384766E-05
Overlap of perturbed states:
0.345007279422373
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.4374691721019252E-01
Summary at N_det = 10
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -224.86343575
# PT2 -0.82552894 0.00000000
# rPT2 -0.61377284 0.00000000
#
# E+PT2 -225.68896469 0.00000000
# E+rPT2 -225.47720859 0.00000000
# ============ =============================
N_det = 10
N_states = 1
* State 1
< S^2 > = 3.405352330781902E-003
E = -224.863435753443
Variance = 2.39325825712200 +/- 0.000000000000000E+000
PT norm = 0.587373202846685 +/- 0.000000000000000E+000
PT2 = -0.825528935982279 +/- 0.000000000000000E+000
rPT2 = -0.613772838714160 +/- 0.000000000000000E+000
E+PT2 = -225.688964689425 +/- 0.000000000000000E+000
E+rPT2 = -225.477208592157 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 163.504349571213
Ven = -852.507491884321
Vee = 239.543301938062
Vecp = 0.000000000000000E+000
T = 224.596404621604
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6177 -226.23898107
-0.6262 -226.25609036
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.758072 GB ] [ VIRT MEM : 13.495686 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.750310 s ] [ CPU TIME: 1213.591478 s ] <<<<< ..
* Energy of state 1 -224.8730404324978
* S^2 of state 1 0.5732551850415733E-04
* Saved determinants 20
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.758183 GB ] [ VIRT MEM : 13.495686 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.391700 s ] [ CPU TIME: 1269.470344 s ] <<<<< ..
* Number of generators 20
* Number of comb teeth 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Number of unique beta determinants 12
* Number of unique alpha determinants 12
.. >>>>> [ RES MEM : 1.758183 GB ] [ VIRT MEM : 13.495686 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.392150 s ] [ CPU TIME: 1269.527786 s ] <<<<< ..
* Number of selectors 20
* pt2_n_tasks_max 1
* PT2 Energy denominator -224.8730404324978
* Estimated memory/thread (Gb) 0.2980232238769531E-05
Overlap of perturbed states:
0.329393480919008
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.5848124726514441E-01
Summary at N_det = 20
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -224.87304043
# PT2 -0.80652840 0.00000000
# rPT2 -0.60668900 0.00000000
#
# E+PT2 -225.67956883 0.00000000
# E+rPT2 -225.47972943 0.00000000
# ============ =============================
N_det = 20
N_states = 1
* State 1
< S^2 > = 5.732551850415733E-005
E = -224.873040432498
Variance = 2.37049736331696 +/- 0.000000000000000E+000
PT norm = 0.573928114766134 +/- 0.000000000000000E+000
PT2 = -0.806528395287368 +/- 0.000000000000000E+000
rPT2 = -0.606688995292662 +/- 0.000000000000000E+000
E+PT2 = -225.679568827785 +/- 0.000000000000000E+000
E+rPT2 = -225.479729427790 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 163.504349571213
Ven = -852.492822605081
Vee = 239.510808353527
Vecp = 0.000000000000000E+000
T = 224.604624247844
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6138 -225.69562398
-0.6177 -225.86394667
-0.6262 -226.06394395
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.766369 GB ] [ VIRT MEM : 13.495686 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.735294 s ] [ CPU TIME: 1471.624202 s ] <<<<< ..
* Energy of state 1 -224.8847261023924
* S^2 of state 1 0.1545033533693779E-02
* Saved determinants 40
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.766891 GB ] [ VIRT MEM : 13.495724 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.784858 s ] [ CPU TIME: 1585.129136 s ] <<<<< ..
* Number of generators 40
* Number of comb teeth 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Number of unique beta determinants 18
* Number of unique alpha determinants 18
.. >>>>> [ RES MEM : 1.766891 GB ] [ VIRT MEM : 13.495724 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.785250 s ] [ CPU TIME: 1585.182367 s ] <<<<< ..
* Number of selectors 40
* pt2_n_tasks_max 1
* PT2 Energy denominator -224.8847261023924
* Estimated memory/thread (Gb) 0.5960464477539062E-05
Overlap of perturbed states:
0.314529475166367
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.7643906582048034E-01
Summary at N_det = 40
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -224.88472610
# PT2 -0.78411231 0.00000000
# rPT2 -0.59649656 0.00000000
#
# E+PT2 -225.66883841 0.00000000
# E+rPT2 -225.48122266 0.00000000
# ============ =============================
N_det = 40
N_states = 1
* State 1
< S^2 > = 1.545033533693779E-003
E = -224.884726102392
Variance = 2.33918770285010 +/- 0.000000000000000E+000
PT norm = 0.560829274526898 +/- 0.000000000000000E+000
PT2 = -0.784112312218133 +/- 0.000000000000000E+000
rPT2 = -0.596496561721368 +/- 0.000000000000000E+000
E+PT2 = -225.668838414611 +/- 0.000000000000000E+000
E+rPT2 = -225.481222664114 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 163.504349571213
Ven = -852.550358219419
Vee = 239.523946761664
Vecp = 0.000000000000000E+000
T = 224.637335784150
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6067 -225.56861203
-0.6138 -225.61646777
-0.6177 -225.70651164
-0.6262 -225.86663096
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.769863 GB ] [ VIRT MEM : 13.653824 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.902000 s ] [ CPU TIME: 1680.522418 s ] <<<<< ..
* Energy of state 1 -224.8973527041288
* S^2 of state 1 0.5323868469335306E-03
* Saved determinants 80
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.769928 GB ] [ VIRT MEM : 13.654007 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.531320 s ] [ CPU TIME: 1736.088898 s ] <<<<< ..
* Number of generators 80
* Number of comb teeth 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Number of unique beta determinants 33
* Number of unique alpha determinants 33
.. >>>>> [ RES MEM : 1.769928 GB ] [ VIRT MEM : 13.654007 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.531862 s ] [ CPU TIME: 1736.142633 s ] <<<<< ..
* Number of selectors 80
* pt2_n_tasks_max 1
* PT2 Energy denominator -224.8973527041288
* Estimated memory/thread (Gb) 0.1192092895507812E-04
Overlap of perturbed states:
0.298845864938130
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9571607230848660E-01
Summary at N_det = 80
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -224.89735270
# PT2 -0.76074862 0.00000000
# rPT2 -0.58571123 0.00000000
#
# E+PT2 -225.65810132 0.00000000
# E+rPT2 -225.48306394 0.00000000
# ============ =============================
N_det = 80
N_states = 1
* State 1
< S^2 > = 5.323868469335306E-004
E = -224.897352704129
Variance = 2.30502801584004 +/- 0.000000000000000E+000
PT norm = 0.546667965897152 +/- 0.000000000000000E+000
PT2 = -0.760748615387923 +/- 0.000000000000000E+000
rPT2 = -0.585711234815503 +/- 0.000000000000000E+000
E+PT2 = -225.658101319517 +/- 0.000000000000000E+000
E+rPT2 = -225.483063938944 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 163.504349571213
Ven = -852.574880874534
Vee = 239.514624084329
Vecp = 0.000000000000000E+000
T = 224.658554514863
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5965 -225.58305677
-0.6067 -225.57619107
-0.6138 -225.59952644
-0.6177 -225.65379869
-0.6262 -225.76312308
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.774841 GB ] [ VIRT MEM : 13.831894 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.146113 s ] [ CPU TIME: 1898.709223 s ] <<<<< ..
* Energy of state 1 -224.9112711417043
* S^2 of state 1 0.4801853624978781E-02
* Saved determinants 160
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.774975 GB ] [ VIRT MEM : 13.831894 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31.312643 s ] [ CPU TIME: 2004.843041 s ] <<<<< ..
* Number of generators 160
* Number of comb teeth 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Number of unique beta determinants 66
* Number of unique alpha determinants 67
.. >>>>> [ RES MEM : 1.774975 GB ] [ VIRT MEM : 13.831894 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31.313429 s ] [ CPU TIME: 2004.924716 s ] <<<<< ..
* Number of selectors 160
* pt2_n_tasks_max 1
* PT2 Energy denominator -224.9112711417043
* Estimated memory/thread (Gb) 0.2384185791015625E-04
Overlap of perturbed states:
0.282971531433514
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.1167493477758532
Summary at N_det = 160
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -224.91127114
# PT2 -0.73683603 0.00000000
# rPT2 -0.57431986 0.00000000
#
# E+PT2 -225.64810717 0.00000000
# E+rPT2 -225.48559100 0.00000000
# ============ =============================
N_det = 160
N_states = 1
* State 1
< S^2 > = 4.801853624978781E-003
E = -224.911271141704
Variance = 2.27137729591827 +/- 0.000000000000000E+000
PT norm = 0.531950685151842 +/- 0.000000000000000E+000
PT2 = -0.736836031726678 +/- 0.000000000000000E+000
rPT2 = -0.574319861098853 +/- 0.000000000000000E+000
E+PT2 = -225.648107173431 +/- 0.000000000000000E+000
E+rPT2 = -225.485591002803 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 163.504349571213
Ven = -852.593187783182
Vee = 239.502900822364
Vecp = 0.000000000000000E+000
T = 224.674666247902
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5857 -225.61299820
-0.5965 -225.59876160
-0.6067 -225.58902451
-0.6138 -225.60022963
-0.6177 -225.63519244
-0.6262 -225.71104725
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.785538 GB ] [ VIRT MEM : 14.046906 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.779127 s ] [ CPU TIME: 2152.977246 s ] <<<<< ..
* Energy of state 1 -224.9295207201075
* S^2 of state 1 0.1448769178669033E-01
* Saved determinants 320
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.785549 GB ] [ VIRT MEM : 14.046906 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33.752093 s ] [ CPU TIME: 2243.513016 s ] <<<<< ..
* Number of generators 320
* Number of comb teeth 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Number of unique beta determinants 124
* Number of unique alpha determinants 124
.. >>>>> [ RES MEM : 1.785549 GB ] [ VIRT MEM : 14.046906 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33.752675 s ] [ CPU TIME: 2243.593966 s ] <<<<< ..
* Number of selectors 320
* pt2_n_tasks_max 1
* PT2 Energy denominator -224.9295207201075
* Estimated memory/thread (Gb) 0.4768371582031250E-04
Overlap of perturbed states:
0.265241510241698
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.1440717979085546
Summary at N_det = 320
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -224.92952072
# PT2 -0.70781005 0.00000000
# rPT2 -0.55942683 0.00000000
#
# E+PT2 -225.63733077 0.00000000
# E+rPT2 -225.48894755 0.00000000
# ============ =============================
N_det = 320
N_states = 1
* State 1
< S^2 > = 1.448769178669033E-002
E = -224.929520720107
Variance = 2.22639304025728 +/- 0.000000000000000E+000
PT norm = 0.515016029111423 +/- 0.000000000000000E+000
PT2 = -0.707810052739938 +/- 0.000000000000000E+000
rPT2 = -0.559426834331989 +/- 0.000000000000000E+000
E+PT2 = -225.637330772847 +/- 0.000000000000000E+000
E+rPT2 = -225.488947554439 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 163.504349571213
Ven = -852.571311290114
Vee = 239.458759177388
Vecp = 0.000000000000000E+000
T = 224.678681821406
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5743 -225.61502972
-0.5857 -225.61420846
-0.5965 -225.60654729
-0.6067 -225.59865909
-0.6138 -225.60371626
-0.6177 -225.62623954
-0.6262 -225.67856167
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.802189 GB ] [ VIRT MEM : 14.587944 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.214374 s ] [ CPU TIME: 2520.433357 s ] <<<<< ..
* Energy of state 1 -224.9545587070376
* S^2 of state 1 0.2353760961927403E-01
* Saved determinants 640
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.802200 GB ] [ VIRT MEM : 14.587944 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.354216 s ] [ CPU TIME: 2537.967878 s ] <<<<< ..
* Number of generators 640
* Number of comb teeth 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Number of unique beta determinants 205
* Number of unique alpha determinants 204
.. >>>>> [ RES MEM : 1.802258 GB ] [ VIRT MEM : 14.587944 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.355002 s ] [ CPU TIME: 2538.073571 s ] <<<<< ..
* Number of selectors 640
* pt2_n_tasks_max 1
* PT2 Energy denominator -224.9545587070376
* Estimated memory/thread (Gb) 0.9536743164062500E-04
Overlap of perturbed states:
0.242409258821738
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.1812041472738718
Summary at N_det = 640
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -224.95455871
# PT2 -0.66919965 0.00000000
# rPT2 -0.53863060 0.00000000
#
# E+PT2 -225.62375835 0.00000000
# E+rPT2 -225.49318931 0.00000000
# ============ =============================
N_det = 640
N_states = 1
* State 1
< S^2 > = 2.353760961927403E-002
E = -224.954558707038
Variance = 2.16323873712133 +/- 0.000000000000000E+000
PT norm = 0.492350747761936 +/- 0.000000000000000E+000
PT2 = -0.669199646437356 +/- 0.000000000000000E+000
rPT2 = -0.538630601539467 +/- 0.000000000000000E+000
E+PT2 = -225.623758353475 +/- 0.000000000000000E+000
E+rPT2 = -225.493189308577 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 163.504349571213
Ven = -852.651879518127
Vee = 239.472584016670
Vecp = 0.000000000000000E+000
T = 224.720387223207
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5594 -225.60305241
-0.5743 -225.60760951
-0.5857 -225.60929743
-0.5965 -225.60645735
-0.6067 -225.60192878
-0.6138 -225.60451000
-0.6177 -225.61892092
=========== ===================
* Number of unique alpha determinants 363
* Number of unique beta determinants 364
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.809231 GB ] [ VIRT MEM : 14.619221 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39.878634 s ] [ CPU TIME: 2710.671212 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 1.809242 GB ] [ VIRT MEM : 14.619221 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39.937947 s ] [ CPU TIME: 2718.208818 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 1.809242 GB ] [ VIRT MEM : 14.619221 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39.939000 s ] [ CPU TIME: 2718.343136 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.809242 GB ] [ VIRT MEM : 14.619221 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39.939771 s ] [ CPU TIME: 2718.440361 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 1.809242 GB ] [ VIRT MEM : 14.619221 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39.941231 s ] [ CPU TIME: 2718.625795 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.809242 GB ] [ VIRT MEM : 14.619221 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39.941523 s ] [ CPU TIME: 2718.664861 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 1280
* Number of threads for diagonalization 128
* Memory(Gb) 0.3847081214189529E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -224.9545587070 0.023538 0.173E-01
1 -224.9872418084 0.029182 0.217E-03
2 -224.9874169363 0.029607 0.411E-05
3 -224.9874211721 0.029724 0.862E-07
4 -224.9874212642 0.029723 0.136E-08
5 -224.9874212660 0.029723 0.306E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.810497 GB ] [ VIRT MEM : 14.620277 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39.957993 s ] [ CPU TIME: 2720.768996 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.810497 GB ] [ VIRT MEM : 14.620277 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39.958266 s ] [ CPU TIME: 2720.803945 s ] <<<<< ..
* Energy of state 1 -224.9874212660495
* S^2 of state 1 0.2972268545988435E-01
* Saved determinants 1280
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.810684 GB ] [ VIRT MEM : 14.620277 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40.218358 s ] [ CPU TIME: 2753.429717 s ] <<<<< ..
* Number of generators 1280
* Number of comb teeth 49
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.810684 GB ] [ VIRT MEM : 14.620277 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40.269816 s ] [ CPU TIME: 2760.013269 s ] <<<<< ..
* Number of selectors 1280
* pt2_n_tasks_max 1
* PT2 Energy denominator -224.9874212660495
.. >>>>> [ RES MEM : 1.810692 GB ] [ VIRT MEM : 14.620277 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40.308943 s ] [ CPU TIME: 2765.021531 s ] <<<<< ..
* Number of generators 1280
* Number of comb teeth 49
.. >>>>> [ RES MEM : 1.810692 GB ] [ VIRT MEM : 14.620277 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40.359465 s ] [ CPU TIME: 2771.485038 s ] <<<<< ..
* Number of selectors 1280
* pt2_n_tasks_max 1
* Number of tasks 1280
* Number of fragmented tasks 0
* Number of threads for PT2 128
* Memory (Gb) 0.3234620243310928E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -225.608606 0.349E-03 2.078936 0.875E-03 0.215495 0.135E-03 1.0730
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
0.215577084826630
-------
.. >>>>> [ RES MEM : 1.825386 GB ] [ VIRT MEM : 14.664196 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 41.979127 s ] [ CPU TIME: 2965.488588 s ] <<<<< ..
* Number of generators 1280
* Number of comb teeth 49
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.825581 GB ] [ VIRT MEM : 14.664196 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.051925 s ] [ CPU TIME: 2974.806696 s ] <<<<< ..
* Number of selectors 1280
* pt2_n_tasks_max 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.2292176642616857
Summary at N_det = 1280
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -224.98742127
# PT2 -0.62157590 0.00010194
# rPT2 -0.51134223 0.00008386
#
# E+PT2 -225.60899716 0.00010194
# E+rPT2 -225.49876350 0.00008386
# ============ =============================
N_det = 1280
N_states = 1
* State 1
< S^2 > = 2.972268545988435E-002
E = -224.987421266049
Variance = 2.08058118573944 +/- 3.727046143562371E-004
PT norm = 0.464302794334290 +/- 3.555782504133392E-005
PT2 = -0.621575898604874 +/- 1.019415614806483E-004
rPT2 = -0.511342231079920 +/- 8.386268773336378E-005
E+PT2 = -225.608997164654 +/- 1.019415614806483E-004
E+rPT2 = -225.498763497129 +/- 8.386268773336378E-005
-----
Energy components
=================
State 1
---------
Vnn = 163.504349571213
Ven = -852.644966819667
Vee = 239.413779254699
Vecp = 0.000000000000000E+000
T = 224.739416727706
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5386 -225.60321525
-0.5594 -225.60315076
-0.5743 -225.60525283
-0.5857 -225.60659971
-0.5965 -225.60550246
-0.6067 -225.60300060
-0.6138 -225.60445200
=========== ===================
* Number of unique alpha determinants 642
* Number of unique beta determinants 642
.. >>>>> [ RES MEM : 1.828781 GB ] [ VIRT MEM : 14.664196 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 44.855329 s ] [ CPU TIME: 3106.247978 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 2560
* Number of threads for diagonalization 128
* Memory(Gb) 0.7099192589521408E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -224.9874212660 0.029723 0.207E-01
1 -225.0291081735 0.035740 0.103E-02
2 -225.0294781501 0.034910 0.315E-04
3 -225.0295063363 0.035362 0.380E-06
4 -225.0295068730 0.035369 0.833E-08
5 -225.0295068853 0.035369 0.186E-09
6 -225.0295068855 0.035370 0.354E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.831989 GB ] [ VIRT MEM : 14.665421 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 44.925721 s ] [ CPU TIME: 3115.211191 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.831989 GB ] [ VIRT MEM : 14.665421 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 44.925980 s ] [ CPU TIME: 3115.246511 s ] <<<<< ..
* Energy of state 1 -225.0295068855355
* S^2 of state 1 0.3536969172796773E-01
* Saved determinants 2560
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.832150 GB ] [ VIRT MEM : 14.665421 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45.521951 s ] [ CPU TIME: 3189.446986 s ] <<<<< ..
* Number of generators 2560
* Number of comb teeth 64
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.832150 GB ] [ VIRT MEM : 14.665421 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45.568006 s ] [ CPU TIME: 3195.338911 s ] <<<<< ..
* Number of selectors 2560
* pt2_n_tasks_max 1
* PT2 Energy denominator -225.0295068855355
.. >>>>> [ RES MEM : 1.832150 GB ] [ VIRT MEM : 14.665421 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45.607170 s ] [ CPU TIME: 3200.350938 s ] <<<<< ..
* Number of generators 2560
* Number of comb teeth 64
.. >>>>> [ RES MEM : 1.832150 GB ] [ VIRT MEM : 14.665421 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45.655874 s ] [ CPU TIME: 3206.583573 s ] <<<<< ..
* Number of selectors 2560
* pt2_n_tasks_max 1
* Number of tasks 2560
* Number of fragmented tasks 0
* Number of threads for PT2 128
* Memory (Gb) 0.5690028220415115E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -225.592856 0.710E-03 1.970406 0.374E-02 0.184948 0.244E-03 1.9543
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
0.185008853421030
-------
.. >>>>> [ RES MEM : 1.888439 GB ] [ VIRT MEM : 14.696712 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48.125190 s ] [ CPU TIME: 3502.578134 s ] <<<<< ..
* Number of generators 2560
* Number of comb teeth 64
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.888439 GB ] [ VIRT MEM : 14.696712 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48.180328 s ] [ CPU TIME: 3509.666559 s ] <<<<< ..
* Number of selectors 2560
* pt2_n_tasks_max 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.2897603671584668
Summary at N_det = 2560
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.02950689
# PT2 -0.56393013 0.00013358
# rPT2 -0.47588685 0.00011272
#
# E+PT2 -225.59343701 0.00013358
# E+rPT2 -225.50539373 0.00011272
# ============ =============================
N_det = 2560
N_states = 1
* State 1
< S^2 > = 3.536969172796773E-002
E = -225.029506885536
Variance = 1.97499415286466 +/- 8.765086723173526E-004
PT norm = 0.430126555121897 +/- 2.932563224980032E-005
PT2 = -0.563930127627953 +/- 1.335783282717986E-004
rPT2 = -0.475886847596058 +/- 1.127234854711576E-004
E+PT2 = -225.593437013163 +/- 1.335783282717986E-004
E+rPT2 = -225.505393733132 +/- 1.127234854711576E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349571213
Ven = -852.671942245718
Vee = 239.359756511865
Vecp = 0.000000000000000E+000
T = 224.778329277105
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5113 -225.59438564
-0.5386 -225.59786203
-0.5594 -225.59932832
-0.5743 -225.60118384
-0.5857 -225.60254732
-0.5965 -225.60244590
-0.6067 -225.60131074
=========== ===================
* Number of unique alpha determinants 1074
* Number of unique beta determinants 1074
.. >>>>> [ RES MEM : 1.889084 GB ] [ VIRT MEM : 14.696712 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51.496863 s ] [ CPU TIME: 3629.517481 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 5120
* Number of threads for diagonalization 128
* Memory(Gb) 0.1295254752039909E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -225.0295068855 0.035370 0.220E-01
1 -225.0798010094 0.037322 0.921E-03
2 -225.0802087016 0.036170 0.299E-04
3 -225.0802388438 0.036459 0.390E-06
4 -225.0802394312 0.036457 0.102E-07
5 -225.0802394479 0.036454 0.205E-09
6 -225.0802394483 0.036454 0.408E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.893238 GB ] [ VIRT MEM : 14.696712 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51.541490 s ] [ CPU TIME: 3635.227741 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.893238 GB ] [ VIRT MEM : 14.696712 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51.541789 s ] [ CPU TIME: 3635.268488 s ] <<<<< ..
* Energy of state 1 -225.0802394482666
* S^2 of state 1 0.3645388103485851E-01
* Saved determinants 5120
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.893650 GB ] [ VIRT MEM : 14.696953 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52.453991 s ] [ CPU TIME: 3722.732681 s ] <<<<< ..
* Number of generators 5120
* Number of comb teeth 79
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.893658 GB ] [ VIRT MEM : 14.696953 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52.499286 s ] [ CPU TIME: 3728.528173 s ] <<<<< ..
* Number of selectors 5120
* pt2_n_tasks_max 1
* PT2 Energy denominator -225.0802394482666
.. >>>>> [ RES MEM : 1.893974 GB ] [ VIRT MEM : 14.696953 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52.538330 s ] [ CPU TIME: 3733.524352 s ] <<<<< ..
* Number of generators 5120
* Number of comb teeth 79
.. >>>>> [ RES MEM : 1.893974 GB ] [ VIRT MEM : 14.696953 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52.582910 s ] [ CPU TIME: 3739.229416 s ] <<<<< ..
* Number of selectors 5120
* pt2_n_tasks_max 1
* Number of tasks 5120
* Number of fragmented tasks 0
* Number of threads for PT2 128
* Memory (Gb) 0.1060079947113991
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -225.580774 0.190E-02 1.844849 0.880E-02 0.154811 0.498E-03 3.4189
47 -225.581026 0.101E-03 1.845987 0.647E-03 0.154866 0.194E-04 4.4296
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
0.154877148130262
-------
.. >>>>> [ RES MEM : 1.998459 GB ] [ VIRT MEM : 14.794849 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 57.630467 s ] [ CPU TIME: 4357.661891 s ] <<<<< ..
* Number of generators 5120
* Number of comb teeth 79
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.998459 GB ] [ VIRT MEM : 14.794849 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 57.678602 s ] [ CPU TIME: 4363.823020 s ] <<<<< ..
* Number of selectors 5120
* pt2_n_tasks_max 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.3608812460203772
Summary at N_det = 5120
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.08023945
# PT2 -0.50085407 0.00010072
# rPT2 -0.43368601 0.00008721
#
# E+PT2 -225.58109351 0.00010072
# E+rPT2 -225.51392546 0.00008721
# ============ =============================
N_det = 5120
N_states = 1
* State 1
< S^2 > = 3.645388103485851E-002
E = -225.080239448267
Variance = 1.84642672796206 +/- 6.145299870238949E-004
PT norm = 0.393544340742263 +/- 2.589013747495169E-005
PT2 = -0.500854066729983 +/- 1.007207742580092E-004
rPT2 = -0.433686013738225 +/- 8.721341003333160E-005
E+PT2 = -225.581093514997 +/- 1.007207742580092E-004
E+rPT2 = -225.513925462005 +/- 8.721341003333160E-005
-----
Energy components
=================
State 1
---------
Vnn = 163.504349571213
Ven = -852.683952257923
Vee = 239.284198984777
Vecp = 0.000000000000000E+000
T = 224.815164253667
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4759 -225.60160362
-0.5113 -225.59860590
-0.5386 -225.59909193
-0.5594 -225.59961991
-0.5743 -225.60062954
-0.5857 -225.60150136
-0.5965 -225.60154577
=========== ===================
* Number of unique alpha determinants 1768
* Number of unique beta determinants 1769
.. >>>>> [ RES MEM : 2.000706 GB ] [ VIRT MEM : 14.794849 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 58.465223 s ] [ CPU TIME: 4463.849541 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 10240
* Number of threads for diagonalization 128
* Memory(Gb) 0.2377218753099442E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -225.0802394483 0.036454 0.232E-01
1 -225.1385545253 0.039293 0.120E-02
2 -225.1390943426 0.037941 0.324E-04
3 -225.1391339014 0.038174 0.415E-06
4 -225.1391346583 0.038173 0.117E-07
5 -225.1391346800 0.038171 0.240E-09
6 -225.1391346804 0.038171 0.462E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.008190 GB ] [ VIRT MEM : 14.804638 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 58.679237 s ] [ CPU TIME: 4491.104434 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.005737 GB ] [ VIRT MEM : 14.799744 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 58.679881 s ] [ CPU TIME: 4491.194363 s ] <<<<< ..
* Energy of state 1 -225.1391346804311
* S^2 of state 1 0.3817127979768055E-01
* Saved determinants 10240
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.006531 GB ] [ VIRT MEM : 14.800220 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 61.100489 s ] [ CPU TIME: 4603.384462 s ] <<<<< ..
* Number of generators 10240
* Number of comb teeth 95
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.006886 GB ] [ VIRT MEM : 14.800220 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 61.146106 s ] [ CPU TIME: 4609.218340 s ] <<<<< ..
* Number of selectors 10240
* pt2_n_tasks_max 2
* PT2 Energy denominator -225.1391346804311
.. >>>>> [ RES MEM : 2.002079 GB ] [ VIRT MEM : 14.794960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 61.187872 s ] [ CPU TIME: 4614.566690 s ] <<<<< ..
* Number of generators 10240
* Number of comb teeth 95
.. >>>>> [ RES MEM : 2.002079 GB ] [ VIRT MEM : 14.794960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 61.234373 s ] [ CPU TIME: 4620.518062 s ] <<<<< ..
* Number of selectors 10240
* pt2_n_tasks_max 2
* Number of tasks 10667
* Number of fragmented tasks 427
* Number of threads for PT2 128
* Memory (Gb) 0.2042893201112747
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -225.571661 0.348E-02 1.693106 0.161E-01 0.125111 0.912E-03 3.5053
24 -225.571802 0.272E-03 1.694052 0.140E-02 0.125100 0.666E-04 4.5095
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
0.125080017861369
-------
.. >>>>> [ RES MEM : 2.243721 GB ] [ VIRT MEM : 15.026291 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 66.450707 s ] [ CPU TIME: 5253.863747 s ] <<<<< ..
* Number of generators 10240
* Number of comb teeth 95
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.243721 GB ] [ VIRT MEM : 15.026291 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 66.496958 s ] [ CPU TIME: 5259.784060 s ] <<<<< ..
* Number of selectors 10240
* pt2_n_tasks_max 2
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.4413661042348538
Summary at N_det = 10240
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.13913468
# PT2 -0.43258155 0.00026495
# rPT2 -0.38448958 0.00023549
#
# E+PT2 -225.57171623 0.00026495
# E+rPT2 -225.52362426 0.00023549
# ============ =============================
N_det = 10240
N_states = 1
* State 1
< S^2 > = 3.817127979768055E-002
E = -225.139134680431
Variance = 1.69372365853907 +/- 1.437730416772478E-003
PT norm = 0.353666534833831 +/- 8.800551401764039E-005
PT2 = -0.432581547832835 +/- 2.649474132889823E-004
rPT2 = -0.384489583820995 +/- 2.354920619713901E-004
E+PT2 = -225.571716228264 +/- 2.649474132889823E-004
E+rPT2 = -225.523624264252 +/- 2.354920619713901E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349571213
Ven = -852.704188797292
Vee = 239.200833960194
Vecp = 0.000000000000000E+000
T = 224.859870585455
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4337 -225.59942424
-0.4759 -225.60032699
-0.5113 -225.59922488
-0.5386 -225.59935537
-0.5594 -225.59961872
-0.5743 -225.60022887
-0.5857 -225.60080883
=========== ===================
* Number of unique alpha determinants 2996
* Number of unique beta determinants 2995
.. >>>>> [ RES MEM : 2.244633 GB ] [ VIRT MEM : 15.026291 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 66.852696 s ] [ CPU TIME: 5305.151363 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 20480
* Number of threads for diagonalization 128
* Memory(Gb) 0.4455589130520821E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -225.1391346804 0.038171 0.237E-01
1 -225.2045063216 0.038820 0.110E-02
2 -225.2051172248 0.037599 0.337E-04
3 -225.2051614316 0.037759 0.475E-06
4 -225.2051623539 0.037745 0.148E-07
5 -225.2051623824 0.037739 0.384E-09
6 -225.2051623832 0.037739 0.918E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.259331 GB ] [ VIRT MEM : 15.052677 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 67.013731 s ] [ CPU TIME: 5325.759798 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.252029 GB ] [ VIRT MEM : 15.037037 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 67.015069 s ] [ CPU TIME: 5325.933370 s ] <<<<< ..
* Energy of state 1 -225.2051623831590
* S^2 of state 1 0.3773941192277966E-01
* Saved determinants 20480
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.243801 GB ] [ VIRT MEM : 15.031155 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 68.014731 s ] [ CPU TIME: 5428.275171 s ] <<<<< ..
* Number of generators 20480
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.243801 GB ] [ VIRT MEM : 15.031155 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 68.064922 s ] [ CPU TIME: 5434.695726 s ] <<<<< ..
* Number of selectors 20480
* pt2_n_tasks_max 3
* PT2 Energy denominator -225.2051623831590
.. >>>>> [ RES MEM : 2.245758 GB ] [ VIRT MEM : 15.032211 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 68.107979 s ] [ CPU TIME: 5440.208059 s ] <<<<< ..
* Number of generators 20480
* Number of comb teeth 100
.. >>>>> [ RES MEM : 2.242046 GB ] [ VIRT MEM : 15.028477 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 68.154037 s ] [ CPU TIME: 5446.102950 s ] <<<<< ..
* Number of selectors 20480
* pt2_n_tasks_max 3
* Number of tasks 21748
* Number of fragmented tasks 634
* Number of threads for PT2 128
* Memory (Gb) 0.4007848486304283
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -225.566864 0.379E-03 1.517096 0.331E-02 0.096803 0.322E-04 4.4879
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
9.697269043294796E-002
-------
.. >>>>> [ RES MEM : 2.715580 GB ] [ VIRT MEM : 15.495792 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 73.638831 s ] [ CPU TIME: 6110.867341 s ] <<<<< ..
* Number of generators 20480
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.715618 GB ] [ VIRT MEM : 15.495792 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 73.706037 s ] [ CPU TIME: 6119.469378 s ] <<<<< ..
* Number of selectors 20480
* pt2_n_tasks_max 3
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.5284283889852569
Summary at N_det = 20480
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.20516238
# PT2 -0.36201861 0.00048145
# rPT2 -0.33001606 0.00043889
#
# E+PT2 -225.56718099 0.00048145
# E+rPT2 -225.53517845 0.00043889
# ============ =============================
N_det = 20480
N_states = 1
* State 1
< S^2 > = 3.773941192277966E-002
E = -225.205162383159
Variance = 1.51785667191221 +/- 2.582353569977380E-003
PT norm = 0.311404384093975 +/- 1.868690776411932E-004
PT2 = -0.362018607296256 +/- 4.814482611358586E-004
rPT2 = -0.330016061888812 +/- 4.388881011667145E-004
E+PT2 = -225.567180990455 +/- 4.814482611358586E-004
E+rPT2 = -225.535178445048 +/- 4.388881011667145E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349571213
Ven = -852.700048832306
Vee = 239.095887287054
Vecp = 0.000000000000000E+000
T = 224.894649590880
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3845 -225.60517695
-0.4337 -225.60275327
-0.4759 -225.60219692
-0.5113 -225.60115900
-0.5386 -225.60090653
-0.5594 -225.60086742
-0.5743 -225.60113087
=========== ===================
* Number of unique alpha determinants 5346
* Number of unique beta determinants 5347
.. >>>>> [ RES MEM : 2.718353 GB ] [ VIRT MEM : 15.495792 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 74.456880 s ] [ CPU TIME: 6215.066677 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 40960
* Number of threads for diagonalization 128
* Memory(Gb) 0.8558265864849091E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -225.2051623832 0.037739 0.226E-01
1 -225.2748011368 0.034715 0.999E-03
2 -225.2754299473 0.033623 0.360E-04
3 -225.2754776099 0.033687 0.707E-06
4 -225.2754789856 0.033667 0.200E-07
5 -225.2754790255 0.033663 0.526E-09
6 -225.2754790266 0.033662 0.131E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.746071 GB ] [ VIRT MEM : 15.549515 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 74.953196 s ] [ CPU TIME: 6278.525692 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.731499 GB ] [ VIRT MEM : 15.517281 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 74.955417 s ] [ CPU TIME: 6278.815220 s ] <<<<< ..
* Energy of state 1 -225.2754790266232
* S^2 of state 1 0.3366234984319653E-01
* Saved determinants 40960
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.734272 GB ] [ VIRT MEM : 15.519188 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 76.032472 s ] [ CPU TIME: 6381.681000 s ] <<<<< ..
* Number of generators 40960
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.734272 GB ] [ VIRT MEM : 15.519188 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 76.080312 s ] [ CPU TIME: 6387.803679 s ] <<<<< ..
* Number of selectors 40960
* pt2_n_tasks_max 5
* PT2 Energy denominator -225.2754790266232
.. >>>>> [ RES MEM : 2.735188 GB ] [ VIRT MEM : 15.519188 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 76.125342 s ] [ CPU TIME: 6393.565925 s ] <<<<< ..
* Number of generators 40960
* Number of comb teeth 100
.. >>>>> [ RES MEM : 2.735188 GB ] [ VIRT MEM : 15.519188 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 76.170745 s ] [ CPU TIME: 6399.377548 s ] <<<<< ..
* Number of selectors 40960
* pt2_n_tasks_max 5
* Number of tasks 57213
* Number of fragmented tasks 13496
* Number of threads for PT2 128
* Memory (Gb) 0.7937756076455116
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -225.565669 0.185E-02 1.312723 0.820E-02 0.071642 0.531E-03 5.7318
17 -225.567051 0.514E-03 1.318197 0.276E-02 0.071953 0.141E-03 6.7469
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
7.190299166097758E-002
-------
.. >>>>> [ RES MEM : 3.265640 GB ] [ VIRT MEM : 16.039097 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 84.171434 s ] [ CPU TIME: 7367.543435 s ] <<<<< ..
* Number of generators 40960
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.265640 GB ] [ VIRT MEM : 16.039097 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 84.218866 s ] [ CPU TIME: 7373.614001 s ] <<<<< ..
* Number of selectors 40960
* pt2_n_tasks_max 5
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.6182140899275834
Summary at N_det = 40960
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.27547903
# PT2 -0.29134654 0.00053506
# rPT2 -0.27180309 0.00049916
#
# E+PT2 -225.56682557 0.00053506
# E+rPT2 -225.54728211 0.00049916
# ============ =============================
N_det = 40960
N_states = 1
* State 1
< S^2 > = 3.366234984319653E-002
E = -225.275479026623
Variance = 1.31708846955760 +/- 2.832453609317657E-003
PT norm = 0.268147332004213 +/- 2.649014653367950E-004
PT2 = -0.291346542462859 +/- 5.350558428243734E-004
rPT2 = -0.271803087340395 +/- 4.991644271794340E-004
E+PT2 = -225.566825569086 +/- 5.350558428243734E-004
E+rPT2 = -225.547282113964 +/- 4.991644271794340E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349571213
Ven = -852.727257104204
Vee = 239.003095875931
Vecp = 0.000000000000000E+000
T = 224.944332630437
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3300 -225.60379554
-0.3845 -225.60437720
-0.4337 -225.60339973
-0.4759 -225.60293965
-0.5113 -225.60218831
-0.5386 -225.60189114
-0.5594 -225.60176268
=========== ===================
* Number of unique alpha determinants 10002
* Number of unique beta determinants 9999
.. >>>>> [ RES MEM : 3.272705 GB ] [ VIRT MEM : 16.039097 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 84.982670 s ] [ CPU TIME: 7471.022644 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 81920
* Number of threads for diagonalization 128
* Memory(Gb) 0.1673894934356213
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -225.2754790266 0.033662 0.202E-01
1 -225.3449248658 0.026647 0.893E-03
2 -225.3455574649 0.025728 0.337E-04
3 -225.3456090491 0.025734 0.552E-06
4 -225.3456102492 0.025708 0.176E-07
5 -225.3456102875 0.025702 0.571E-09
6 -225.3456102887 0.025701 0.174E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.341305 GB ] [ VIRT MEM : 16.146530 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 86.462173 s ] [ CPU TIME: 7660.159490 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.312160 GB ] [ VIRT MEM : 16.082069 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 86.466361 s ] [ CPU TIME: 7660.700609 s ] <<<<< ..
* Energy of state 1 -225.3456102887367
* S^2 of state 1 0.2570108851882373E-01
* Saved determinants 81920
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 3.270889 GB ] [ VIRT MEM : 16.039097 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 87.559205 s ] [ CPU TIME: 7740.423961 s ] <<<<< ..
* Number of generators 81920
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.273754 GB ] [ VIRT MEM : 16.039097 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 87.614385 s ] [ CPU TIME: 7747.490460 s ] <<<<< ..
* Number of selectors 81920
* pt2_n_tasks_max 9
* PT2 Energy denominator -225.3456102887367
.. >>>>> [ RES MEM : 3.287613 GB ] [ VIRT MEM : 16.052620 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 87.668198 s ] [ CPU TIME: 7754.376037 s ] <<<<< ..
* Number of generators 81920
* Number of comb teeth 100
.. >>>>> [ RES MEM : 3.287613 GB ] [ VIRT MEM : 16.052620 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 87.714718 s ] [ CPU TIME: 7760.333697 s ] <<<<< ..
* Number of selectors 81920
* pt2_n_tasks_max 9
* Number of tasks 134816
* Number of fragmented tasks 22608
* Number of threads for PT2 128
* Memory (Gb) 1.579757125675678
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -225.569464 0.185E-02 1.091069 0.100E-01 0.050774 0.400E-03 6.1637
4 -225.571054 0.214E-02 1.100560 0.124E-01 0.051102 0.449E-03 7.2895
5 -225.570610 0.160E-02 1.098832 0.913E-02 0.050981 0.356E-03 8.8678
6 -225.570677 0.129E-02 1.099231 0.737E-02 0.051005 0.288E-03 10.5860
7 -225.571012 0.114E-02 1.102431 0.702E-02 0.051028 0.242E-03 11.9273
8 -225.571165 0.915E-03 1.103870 0.565E-02 0.051065 0.202E-03 13.4882
9 -225.570532 0.103E-02 1.100573 0.624E-02 0.050934 0.211E-03 15.4465
11 -225.570462 0.827E-03 1.102478 0.527E-02 0.050861 0.180E-03 17.1542
12 -225.570247 0.720E-03 1.102215 0.456E-02 0.050790 0.164E-03 18.5779
13 -225.569919 0.741E-03 1.100011 0.475E-02 0.050736 0.160E-03 20.0103
14 -225.569828 0.691E-03 1.099801 0.440E-02 0.050703 0.152E-03 21.4650
15 -225.570021 0.672E-03 1.100120 0.410E-02 0.050762 0.153E-03 22.8118
17 -225.569770 0.651E-03 1.099910 0.428E-02 0.050680 0.146E-03 23.8326
18 -225.569817 0.615E-03 1.100805 0.413E-02 0.050655 0.140E-03 25.3389
19 -225.569875 0.596E-03 1.101635 0.404E-02 0.050649 0.135E-03 26.7885
20 -225.569728 0.584E-03 1.100811 0.392E-02 0.050614 0.133E-03 28.4035
22 -225.569770 0.575E-03 1.102544 0.409E-02 0.050560 0.131E-03 30.1401
24 -225.570000 0.554E-03 1.104056 0.389E-02 0.050597 0.125E-03 32.2709
26 -225.570054 0.550E-03 1.103999 0.372E-02 0.050611 0.119E-03 33.8967
27 -225.570088 0.530E-03 1.104303 0.359E-02 0.050618 0.114E-03 35.3774
28 -225.570120 0.512E-03 1.104591 0.347E-02 0.050621 0.110E-03 36.6374
29 -225.570304 0.527E-03 1.105961 0.362E-02 0.050644 0.109E-03 38.1697
30 -225.570278 0.510E-03 1.105855 0.350E-02 0.050638 0.105E-03 39.5579
31 -225.570414 0.512E-03 1.106590 0.346E-02 0.050666 0.106E-03 40.5848
32 -225.570417 0.514E-03 1.106513 0.337E-02 0.050672 0.110E-03 41.8520
34 -225.570451 0.487E-03 1.106668 0.318E-02 0.050679 0.108E-03 44.3054
35 -225.570349 0.483E-03 1.105914 0.318E-02 0.050662 0.106E-03 45.3508
36 -225.570468 0.485E-03 1.106487 0.314E-02 0.050691 0.107E-03 46.5080
38 -225.570331 0.479E-03 1.105341 0.310E-02 0.050675 0.104E-03 48.0764
40 -225.570174 0.431E-03 1.104326 0.290E-02 0.050649 0.898E-04 50.5200
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
5.064876003306427E-002
-------
.. >>>>> [ RES MEM : 4.483791 GB ] [ VIRT MEM : 17.275883 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 139.775418 s ] [ CPU TIME: 14342.307733 s ] <<<<< ..
* Number of generators 81920
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.483791 GB ] [ VIRT MEM : 17.275883 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 139.844958 s ] [ CPU TIME: 14351.207867 s ] <<<<< ..
* Number of selectors 81920
* pt2_n_tasks_max 9
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.7047781646785841
Summary at N_det = 81920
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.34561029
# PT2 -0.22456375 0.00043129
# rPT2 -0.21373817 0.00041050
#
# E+PT2 -225.57017404 0.00043129
# E+rPT2 -225.55934846 0.00041050
# ============ =============================
N_det = 81920
N_states = 1
* State 1
< S^2 > = 2.570108851882373E-002
E = -225.345610288737
Variance = 1.10432631001707 +/- 2.898811785760181E-003
PT norm = 0.225052793879712 +/- 1.994099928880718E-004
PT2 = -0.224563746430199 +/- 4.312863186493804E-004
rPT2 = -0.213738172996209 +/- 4.104952435634223E-004
E+PT2 = -225.570174035167 +/- 4.312863186493804E-004
E+rPT2 = -225.559348461733 +/- 4.104952435634223E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349571213
Ven = -852.781189818237
Vee = 238.924074792946
Vecp = 0.000000000000000E+000
T = 225.007155165342
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2718 -225.60376494
-0.3300 -225.60377808
-0.3845 -225.60408158
-0.4337 -225.60359656
-0.4759 -225.60328247
-0.5113 -225.60275812
-0.5386 -225.60250117
=========== ===================
* Number of unique alpha determinants 20077
* Number of unique beta determinants 20074
.. >>>>> [ RES MEM : 4.483974 GB ] [ VIRT MEM : 17.257393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 141.762023 s ] [ CPU TIME: 14568.735473 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 163840
* Number of threads for diagonalization 128
* Memory(Gb) 0.3350185975432396
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -225.3456102887 0.025701 0.161E-01
1 -225.4067886016 0.015465 0.631E-03
2 -225.4073009679 0.014901 0.342E-04
3 -225.4073551606 0.014864 0.542E-06
4 -225.4073564710 0.014841 0.195E-07
5 -225.4073565163 0.014836 0.633E-09
6 -225.4073565178 0.014835 0.206E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.469032 GB ] [ VIRT MEM : 17.325108 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 147.612001 s ] [ CPU TIME: 15280.634139 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.332279 GB ] [ VIRT MEM : 17.110252 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 147.627155 s ] [ CPU TIME: 15282.589301 s ] <<<<< ..
* Energy of state 1 -225.4073565178238
* S^2 of state 1 0.1483527369073733E-01
* Saved determinants 163840
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 4.330227 GB ] [ VIRT MEM : 17.110252 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 149.573606 s ] [ CPU TIME: 15407.368155 s ] <<<<< ..
* Number of generators 163840
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.332500 GB ] [ VIRT MEM : 17.110252 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 149.645918 s ] [ CPU TIME: 15416.623790 s ] <<<<< ..
* Number of selectors 163840
* pt2_n_tasks_max 17
* PT2 Energy denominator -225.4073565178238
.. >>>>> [ RES MEM : 4.339123 GB ] [ VIRT MEM : 17.112194 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 149.715728 s ] [ CPU TIME: 15425.559445 s ] <<<<< ..
* Number of generators 163840
* Number of comb teeth 100
.. >>>>> [ RES MEM : 4.339123 GB ] [ VIRT MEM : 17.112194 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 149.762127 s ] [ CPU TIME: 15431.495807 s ] <<<<< ..
* Number of selectors 163840
* pt2_n_tasks_max 17
* Number of tasks 289474
* Number of fragmented tasks 34767
* Number of threads for PT2 128
* Memory (Gb) 3.151720161736011
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -225.573862 0.282E-02 0.894589 0.165E-01 0.034204 0.505E-03 6.7210
10 -225.575518 0.122E-02 0.901804 0.680E-02 0.034522 0.229E-03 7.9323
12 -225.575412 0.101E-02 0.901081 0.560E-02 0.034485 0.193E-03 9.2271
14 -225.575666 0.880E-03 0.901914 0.484E-02 0.034550 0.171E-03 10.3136
17 -225.575870 0.729E-03 0.903413 0.427E-02 0.034586 0.138E-03 11.7228
19 -225.575779 0.655E-03 0.904183 0.384E-02 0.034520 0.133E-03 12.9508
20 -225.575631 0.638E-03 0.902854 0.388E-02 0.034508 0.127E-03 13.9941
24 -225.575238 0.564E-03 0.901758 0.346E-02 0.034378 0.113E-03 15.7351
27 -225.575371 0.539E-03 0.902839 0.329E-02 0.034399 0.110E-03 17.1021
29 -225.575570 0.520E-03 0.903521 0.309E-02 0.034456 0.111E-03 18.5257
31 -225.575738 0.518E-03 0.904015 0.307E-02 0.034505 0.112E-03 19.6613
33 -225.575718 0.475E-03 0.903596 0.278E-02 0.034515 0.103E-03 20.7857
34 -225.575644 0.467E-03 0.903402 0.271E-02 0.034498 0.101E-03 21.8510
38 -225.575531 0.425E-03 0.902250 0.253E-02 0.034489 0.939E-04 22.9097
40 -225.575820 0.411E-03 0.903753 0.240E-02 0.034555 0.916E-04 24.0210
41 -225.575731 0.411E-03 0.903104 0.243E-02 0.034542 0.902E-04 25.3339
45 -225.575591 0.392E-03 0.902275 0.237E-02 0.034518 0.850E-04 26.7216
48 -225.575726 0.380E-03 0.902851 0.223E-02 0.034555 0.842E-04 28.2800
50 -225.575692 0.366E-03 0.902491 0.216E-02 0.034556 0.809E-04 29.5781
54 -225.575596 0.373E-03 0.901864 0.213E-02 0.034540 0.813E-04 31.2893
60 -225.575717 0.320E-03 0.902150 0.186E-02 0.034579 0.704E-04 32.7067
62 -225.575670 0.315E-03 0.901823 0.185E-02 0.034576 0.687E-04 33.7740
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
3.459138447626857E-002
-------
.. >>>>> [ RES MEM : 5.109657 GB ] [ VIRT MEM : 18.282829 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 185.628835 s ] [ CPU TIME: 19890.097117 s ] <<<<< ..
* Number of generators 163840
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.109657 GB ] [ VIRT MEM : 18.282829 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 185.699022 s ] [ CPU TIME: 19899.080480 s ] <<<<< ..
* Number of selectors 163840
* pt2_n_tasks_max 17
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.7784886446753715
Summary at N_det = 163840
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.40735652
# PT2 -0.16838696 0.00031822
# rPT2 -0.16275697 0.00030758
#
# E+PT2 -225.57574348 0.00031822
# E+rPT2 -225.57011349 0.00030758
# ============ =============================
N_det = 163840
N_states = 1
* State 1
< S^2 > = 1.483527369073733E-002
E = -225.407356517824
Variance = 0.902186171684264 +/- 1.852109697283054E-003
PT norm = 0.185987592264292 +/- 1.863733892201502E-004
PT2 = -0.168386957807161 +/- 3.182199560602269E-004
rPT2 = -0.162756968919089 +/- 3.075803267212749E-004
E+PT2 = -225.575743475631 +/- 3.182199560602269E-004
E+rPT2 = -225.570113486743 +/- 3.075803267212749E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349571213
Ven = -852.846242867609
Vee = 238.870851383292
Vecp = 0.000000000000000E+000
T = 225.063685395281
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2137 -225.60448072
-0.2718 -225.60415240
-0.3300 -225.60403252
-0.3845 -225.60415017
-0.4337 -225.60383279
-0.4759 -225.60359281
-0.5113 -225.60320324
=========== ===================
* Number of unique alpha determinants 43061
* Number of unique beta determinants 43057
.. >>>>> [ RES MEM : 3.848904 GB ] [ VIRT MEM : 16.606453 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 190.171689 s ] [ CPU TIME: 20265.551364 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 327680
* Number of threads for diagonalization 128
* Memory(Gb) 0.6851522848010063
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -225.4073565178 0.014835 0.102E-01
1 -225.4492028593 0.004823 0.263E-03
2 -225.4495078079 0.004614 0.205E-04
3 -225.4495326789 0.004587 0.615E-06
4 -225.4495340308 0.004579 0.289E-07
5 -225.4495340879 0.004578 0.121E-08
6 -225.4495340904 0.004578 0.434E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.117496 GB ] [ VIRT MEM : 17.036140 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 200.328328 s ] [ CPU TIME: 21506.901876 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.844036 GB ] [ VIRT MEM : 16.606441 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 200.350408 s ] [ CPU TIME: 21509.727816 s ] <<<<< ..
* Energy of state 1 -225.4495340903991
* S^2 of state 1 0.4577572512467591E-02
* Saved determinants 327680
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 3.842083 GB ] [ VIRT MEM : 16.606441 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 204.344552 s ] [ CPU TIME: 21672.868646 s ] <<<<< ..
* Number of generators 327676
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.842083 GB ] [ VIRT MEM : 16.606441 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 204.500114 s ] [ CPU TIME: 21683.904315 s ] <<<<< ..
* Number of selectors 327676
* pt2_n_tasks_max 33
* PT2 Energy denominator -225.4495340903991
.. >>>>> [ RES MEM : 3.898186 GB ] [ VIRT MEM : 16.657253 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 204.615233 s ] [ CPU TIME: 21698.640314 s ] <<<<< ..
* Number of generators 327676
* Number of comb teeth 100
.. >>>>> [ RES MEM : 3.898186 GB ] [ VIRT MEM : 16.657253 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 204.662335 s ] [ CPU TIME: 21704.672103 s ] <<<<< ..
* Number of selectors 327676
* pt2_n_tasks_max 33
* Number of tasks 567980
* Number of fragmented tasks 46601
* Number of threads for PT2 128
* Memory (Gb) 6.295646095722914
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -225.582661 0.174E-02 0.774938 0.108E-01 0.024950 0.370E-03 7.5131
5 -225.582250 0.883E-03 0.766809 0.755E-02 0.025083 0.200E-03 9.2131
6 -225.583160 0.119E-02 0.768542 0.634E-02 0.025379 0.352E-03 10.8665
7 -225.583012 0.101E-02 0.768711 0.532E-02 0.025323 0.300E-03 12.8051
8 -225.582580 0.909E-03 0.765016 0.493E-02 0.025297 0.253E-03 14.0426
9 -225.582943 0.882E-03 0.767062 0.482E-02 0.025368 0.234E-03 15.7300
11 -225.582846 0.890E-03 0.765131 0.504E-02 0.025385 0.215E-03 17.5429
12 -225.582934 0.747E-03 0.766885 0.456E-02 0.025358 0.183E-03 19.2732
13 -225.583084 0.703E-03 0.767923 0.432E-02 0.025371 0.168E-03 20.5265
14 -225.582872 0.685E-03 0.767818 0.400E-02 0.025293 0.175E-03 22.2148
15 -225.582893 0.637E-03 0.767729 0.372E-02 0.025303 0.163E-03 23.4349
17 -225.583088 0.604E-03 0.770217 0.393E-02 0.025309 0.146E-03 24.8533
18 -225.582900 0.600E-03 0.769274 0.382E-02 0.025274 0.142E-03 27.7081
20 -225.582639 0.572E-03 0.767876 0.363E-02 0.025215 0.133E-03 29.4503
22 -225.582484 0.546E-03 0.767895 0.333E-02 0.025158 0.134E-03 31.0554
23 -225.582298 0.628E-03 0.766875 0.354E-02 0.025119 0.154E-03 32.6373
24 -225.582284 0.601E-03 0.767073 0.339E-02 0.025109 0.148E-03 33.6381
25 -225.582143 0.594E-03 0.766069 0.341E-02 0.025089 0.143E-03 34.7375
27 -225.582183 0.554E-03 0.766020 0.322E-02 0.025102 0.133E-03 37.1554
28 -225.582021 0.558E-03 0.765143 0.323E-02 0.025064 0.134E-03 38.8533
29 -225.581792 0.586E-03 0.763030 0.377E-02 0.025043 0.131E-03 39.8999
30 -225.581731 0.569E-03 0.762568 0.367E-02 0.025034 0.126E-03 41.5723
31 -225.581746 0.551E-03 0.762710 0.355E-02 0.025029 0.122E-03 42.7887
33 -225.581479 0.552E-03 0.761382 0.348E-02 0.024969 0.123E-03 44.9270
34 -225.581382 0.544E-03 0.761260 0.338E-02 0.024935 0.124E-03 46.7204
36 -225.581270 0.496E-03 0.761038 0.321E-02 0.024900 0.111E-03 48.6912
38 -225.581240 0.470E-03 0.760915 0.304E-02 0.024891 0.106E-03 49.9284
40 -225.581219 0.448E-03 0.760308 0.292E-02 0.024898 0.100E-03 51.5192
41 -225.581184 0.438E-03 0.760223 0.285E-02 0.024887 0.986E-04 52.9015
42 -225.581065 0.444E-03 0.759797 0.282E-02 0.024858 0.101E-03 54.3482
43 -225.581000 0.438E-03 0.759551 0.276E-02 0.024844 0.993E-04 55.8655
45 -225.581075 0.396E-03 0.759626 0.259E-02 0.024869 0.836E-04 56.9896
47 -225.581012 0.382E-03 0.759012 0.254E-02 0.024860 0.802E-04 58.3394
48 -225.580934 0.382E-03 0.758414 0.256E-02 0.024851 0.790E-04 59.3864
50 -225.580819 0.376E-03 0.757683 0.251E-02 0.024836 0.767E-04 61.2779
52 -225.580941 0.375E-03 0.758664 0.257E-02 0.024848 0.744E-04 63.2027
53 -225.580910 0.369E-03 0.758549 0.252E-02 0.024841 0.734E-04 64.4752
54 -225.580896 0.363E-03 0.758431 0.248E-02 0.024841 0.720E-04 66.4781
58 -225.580797 0.340E-03 0.758221 0.234E-02 0.024817 0.642E-04 68.1380
62 -225.580734 0.323E-03 0.758091 0.221E-02 0.024800 0.611E-04 70.0510
63 -225.580721 0.318E-03 0.758067 0.217E-02 0.024796 0.603E-04 71.6788
68 -225.580604 0.288E-03 0.756922 0.205E-02 0.024788 0.520E-04 72.8051
69 -225.580532 0.293E-03 0.756494 0.206E-02 0.024774 0.529E-04 74.0405
71 -225.580491 0.289E-03 0.756340 0.201E-02 0.024764 0.529E-04 76.1106
74 -225.580455 0.279E-03 0.756213 0.194E-02 0.024757 0.510E-04 77.6585
76 -225.580451 0.272E-03 0.756160 0.190E-02 0.024756 0.498E-04 78.9833
78 -225.580421 0.266E-03 0.755941 0.186E-02 0.024752 0.486E-04 80.6569
80 -225.580430 0.259E-03 0.755974 0.181E-02 0.024751 0.475E-04 81.8926
82 -225.580462 0.250E-03 0.756214 0.170E-02 0.024758 0.483E-04 83.5550
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
2.476385327382260E-002
-------
.. >>>>> [ RES MEM : 3.842331 GB ] [ VIRT MEM : 16.730663 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 291.043128 s ] [ CPU TIME: 32537.540747 s ] <<<<< ..
* Number of generators 327676
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.842331 GB ] [ VIRT MEM : 16.730663 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 291.114488 s ] [ CPU TIME: 32546.677156 s ] <<<<< ..
* Number of selectors 327676
* pt2_n_tasks_max 33
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8277589861639250
Summary at N_det = 327680
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.44953409
# PT2 -0.13096350 0.00024908
# rPT2 -0.12779871 0.00024306
#
# E+PT2 -225.58049759 0.00024908
# E+rPT2 -225.57733280 0.00024306
# ============ =============================
N_det = 327680
N_states = 1
* State 1
< S^2 > = 4.577572512467591E-003
E = -225.449534090399
Variance = 0.756410408741508 +/- 1.691617967579838E-003
PT norm = 0.157365349660663 +/- 1.528057607395410E-004
PT2 = -0.130963503008639 +/- 2.490785194440812E-004
rPT2 = -0.127798714396735 +/- 2.430594313493277E-004
E+PT2 = -225.580497593408 +/- 2.490785194440812E-004
E+rPT2 = -225.577332804796 +/- 2.430594313493277E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349571213
Ven = -852.912469671887
Vee = 238.850662901268
Vecp = 0.000000000000000E+000
T = 225.107923109007
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1628 -225.60372484
-0.2137 -225.60413218
-0.2718 -225.60406333
-0.3300 -225.60400930
-0.3845 -225.60409398
-0.4337 -225.60388017
-0.4759 -225.60370231
=========== ===================
* Number of unique alpha determinants 83652
* Number of unique beta determinants 83659
.. >>>>> [ RES MEM : 3.691280 GB ] [ VIRT MEM : 16.383106 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 296.846154 s ] [ CPU TIME: 33140.091971 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 655360
* Number of threads for diagonalization 128
* Memory(Gb) 1.357232883572578
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -225.4495340904 0.004578 0.406E-02
1 -225.4661617530 0.001444 0.145E-03
2 -225.4664019764 0.001434 0.948E-05
3 -225.4664245888 0.001476 0.829E-06
4 -225.4664264529 0.001484 0.567E-07
5 -225.4664265789 0.001484 0.332E-08
6 -225.4664265866 0.001484 0.253E-09
7 -225.4664265871 0.001484 0.168E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.347977 GB ] [ VIRT MEM : 17.325489 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 320.051010 s ] [ CPU TIME: 35974.741014 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.771770 GB ] [ VIRT MEM : 16.466103 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 320.111894 s ] [ CPU TIME: 35982.531702 s ] <<<<< ..
* Energy of state 1 -225.4664265871252
* S^2 of state 1 0.1484329722681790E-02
* Saved determinants 655360
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 3.755253 GB ] [ VIRT MEM : 16.461479 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 326.280363 s ] [ CPU TIME: 36122.683647 s ] <<<<< ..
* Number of generators 655356
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.627708 GB ] [ VIRT MEM : 16.314838 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 326.526553 s ] [ CPU TIME: 36154.193779 s ] <<<<< ..
* Number of selectors 655356
* pt2_n_tasks_max 66
* PT2 Energy denominator -225.4664265871252
.. >>>>> [ RES MEM : 3.708603 GB ] [ VIRT MEM : 16.385555 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 326.734709 s ] [ CPU TIME: 36180.837926 s ] <<<<< ..
* Number of generators 655356
* Number of comb teeth 100
.. >>>>> [ RES MEM : 3.708603 GB ] [ VIRT MEM : 16.385555 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 326.783241 s ] [ CPU TIME: 36187.047422 s ] <<<<< ..
* Number of selectors 655356
* pt2_n_tasks_max 66
* Number of tasks 1131186
* Number of fragmented tasks 51860
* Number of threads for PT2 128
* Memory (Gb) 12.58356455758214
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -225.582448 0.211E-02 0.688281 0.148E-01 0.021127 0.353E-03 19.8798
4 -225.582731 0.145E-02 0.693566 0.115E-01 0.021090 0.240E-03 25.4976
5 -225.582454 0.116E-02 0.696244 0.971E-02 0.020935 0.238E-03 31.1680
6 -225.582341 0.939E-03 0.696751 0.784E-02 0.020872 0.202E-03 36.0459
7 -225.582445 0.794E-03 0.695964 0.661E-02 0.020920 0.177E-03 41.1667
8 -225.583456 0.112E-02 0.702489 0.787E-02 0.021085 0.216E-03 49.2289
9 -225.584587 0.153E-02 0.710648 0.109E-01 0.021249 0.254E-03 53.5043
10 -225.585175 0.158E-02 0.713052 0.105E-01 0.021385 0.277E-03 54.6673
11 -225.584890 0.145E-02 0.711475 0.960E-02 0.021329 0.256E-03 59.5771
12 -225.584666 0.134E-02 0.710354 0.882E-02 0.021279 0.239E-03 65.7572
13 -225.584491 0.125E-02 0.710869 0.811E-02 0.021199 0.234E-03 69.7566
14 -225.584081 0.123E-02 0.708594 0.785E-02 0.021123 0.230E-03 74.5841
15 -225.583868 0.110E-02 0.707789 0.711E-02 0.021066 0.206E-03 79.5699
17 -225.584045 0.121E-02 0.709925 0.789E-02 0.021071 0.217E-03 82.5727
18 -225.584032 0.114E-02 0.710079 0.743E-02 0.021064 0.205E-03 86.1899
19 -225.583817 0.110E-02 0.708383 0.723E-02 0.021040 0.195E-03 93.1531
20 -225.583863 0.104E-02 0.708027 0.687E-02 0.021067 0.187E-03 97.9521
22 -225.583941 0.896E-03 0.708752 0.596E-02 0.021075 0.161E-03 104.4959
23 -225.583946 0.856E-03 0.708567 0.569E-02 0.021081 0.154E-03 107.0475
24 -225.583865 0.823E-03 0.707747 0.551E-02 0.021081 0.147E-03 108.4001
25 -225.583995 0.800E-03 0.708894 0.541E-02 0.021092 0.142E-03 114.8509
26 -225.583875 0.778E-03 0.708114 0.525E-02 0.021071 0.138E-03 117.5988
27 -225.583937 0.751E-03 0.708042 0.505E-02 0.021094 0.134E-03 119.7923
28 -225.583803 0.735E-03 0.707225 0.494E-02 0.021072 0.131E-03 125.3425
29 -225.583804 0.709E-03 0.707053 0.476E-02 0.021070 0.127E-03 129.4296
30 -225.583792 0.685E-03 0.706626 0.462E-02 0.021076 0.123E-03 134.8060
31 -225.583734 0.665E-03 0.706274 0.448E-02 0.021071 0.119E-03 138.7513
32 -225.583677 0.614E-03 0.705877 0.420E-02 0.021068 0.110E-03 142.8292
33 -225.583638 0.596E-03 0.705982 0.407E-02 0.021052 0.108E-03 144.5962
34 -225.583604 0.579E-03 0.705637 0.396E-02 0.021046 0.105E-03 150.4765
35 -225.583489 0.574E-03 0.705092 0.389E-02 0.021019 0.105E-03 156.9246
36 -225.583417 0.562E-03 0.704312 0.386E-02 0.021016 0.103E-03 159.1460
37 -225.583502 0.553E-03 0.704824 0.379E-02 0.021028 0.100E-03 160.9814
38 -225.583607 0.549E-03 0.704977 0.369E-02 0.021059 0.103E-03 163.5763
39 -225.583456 0.556E-03 0.703808 0.378E-02 0.021036 0.103E-03 165.5421
40 -225.583358 0.551E-03 0.703531 0.369E-02 0.021008 0.104E-03 170.1663
41 -225.583272 0.544E-03 0.703113 0.363E-02 0.020992 0.103E-03 173.6512
42 -225.583301 0.531E-03 0.703417 0.355E-02 0.020992 0.100E-03 180.0883
43 -225.583238 0.522E-03 0.702907 0.350E-02 0.020987 0.978E-04 183.4439
44 -225.583252 0.453E-03 0.702938 0.312E-02 0.020988 0.873E-04 184.6088
45 -225.583253 0.442E-03 0.702834 0.305E-02 0.020994 0.855E-04 188.2365
46 -225.583182 0.438E-03 0.702298 0.303E-02 0.020984 0.841E-04 190.5622
47 -225.583167 0.429E-03 0.702115 0.297E-02 0.020985 0.823E-04 194.0593
48 -225.583204 0.422E-03 0.702298 0.291E-02 0.020992 0.809E-04 198.1145
49 -225.583008 0.457E-03 0.701204 0.306E-02 0.020955 0.874E-04 200.0354
50 -225.583070 0.452E-03 0.701695 0.303E-02 0.020963 0.860E-04 204.2370
51 -225.583079 0.443E-03 0.701783 0.297E-02 0.020964 0.843E-04 208.4364
52 -225.583145 0.440E-03 0.702238 0.295E-02 0.020975 0.834E-04 210.6272
53 -225.583088 0.435E-03 0.701650 0.296E-02 0.020971 0.818E-04 214.0813
54 -225.583061 0.428E-03 0.701142 0.294E-02 0.020976 0.804E-04 218.6184
55 -225.583115 0.408E-03 0.701118 0.273E-02 0.020998 0.786E-04 220.6210
56 -225.583128 0.400E-03 0.701024 0.268E-02 0.021005 0.775E-04 223.4158
58 -225.583119 0.393E-03 0.700947 0.260E-02 0.021005 0.771E-04 228.6632
61 -225.583058 0.380E-03 0.700568 0.251E-02 0.020996 0.747E-04 233.5712
62 -225.583103 0.376E-03 0.701012 0.251E-02 0.020999 0.736E-04 235.4908
63 -225.583145 0.373E-03 0.701247 0.248E-02 0.021006 0.727E-04 243.3051
68 -225.582836 0.379E-03 0.699385 0.255E-02 0.020951 0.723E-04 248.7271
69 -225.582859 0.375E-03 0.699689 0.254E-02 0.020952 0.712E-04 251.1384
71 -225.582678 0.381E-03 0.699059 0.249E-02 0.020903 0.736E-04 255.8938
72 -225.582710 0.377E-03 0.699544 0.250E-02 0.020901 0.726E-04 257.5321
74 -225.582680 0.370E-03 0.699269 0.246E-02 0.020898 0.711E-04 263.8517
76 -225.582750 0.364E-03 0.699738 0.243E-02 0.020908 0.697E-04 268.1742
77 -225.582804 0.363E-03 0.700050 0.242E-02 0.020918 0.695E-04 271.5685
78 -225.582820 0.358E-03 0.699979 0.239E-02 0.020925 0.689E-04 274.4078
79 -225.582802 0.354E-03 0.699964 0.236E-02 0.020919 0.683E-04 275.5713
80 -225.582777 0.351E-03 0.699591 0.236E-02 0.020920 0.674E-04 281.0765
81 -225.582833 0.351E-03 0.699885 0.234E-02 0.020933 0.678E-04 282.7217
82 -225.582769 0.353E-03 0.699290 0.239E-02 0.020927 0.672E-04 286.0683
84 -225.582811 0.351E-03 0.699648 0.237E-02 0.020932 0.670E-04 289.7064
85 -225.582743 0.354E-03 0.699081 0.241E-02 0.020923 0.668E-04 291.8078
86 -225.582730 0.350E-03 0.698902 0.239E-02 0.020924 0.660E-04 299.4093
88 -225.582870 0.333E-03 0.699322 0.227E-02 0.020964 0.633E-04 300.5910
89 -225.582813 0.335E-03 0.698928 0.228E-02 0.020955 0.632E-04 302.3595
91 -225.582765 0.339E-03 0.698639 0.231E-02 0.020945 0.636E-04 309.8827
92 -225.582747 0.336E-03 0.698547 0.229E-02 0.020942 0.630E-04 311.9655
93 -225.582760 0.333E-03 0.698697 0.227E-02 0.020943 0.623E-04 315.1022
96 -225.582737 0.326E-03 0.698542 0.222E-02 0.020941 0.609E-04 318.8208
97 -225.582761 0.324E-03 0.698616 0.220E-02 0.020946 0.605E-04 322.9461
99 -225.582821 0.320E-03 0.699032 0.218E-02 0.020956 0.598E-04 324.2299
100 -225.582817 0.317E-03 0.699000 0.216E-02 0.020956 0.592E-04 326.3690
101 -225.582843 0.315E-03 0.699087 0.214E-02 0.020962 0.589E-04 327.6867
103 -225.582742 0.317E-03 0.698600 0.214E-02 0.020942 0.582E-04 331.5677
104 -225.582755 0.314E-03 0.698632 0.212E-02 0.020946 0.578E-04 336.2175
105 -225.582810 0.316E-03 0.698913 0.212E-02 0.020957 0.584E-04 340.4881
107 -225.582783 0.312E-03 0.698703 0.210E-02 0.020953 0.574E-04 343.3263
109 -225.582767 0.306E-03 0.698850 0.206E-02 0.020946 0.567E-04 344.9288
110 -225.582786 0.304E-03 0.699024 0.205E-02 0.020948 0.562E-04 347.5170
111 -225.582804 0.302E-03 0.699128 0.203E-02 0.020951 0.558E-04 350.8131
113 -225.582841 0.299E-03 0.699551 0.203E-02 0.020952 0.550E-04 354.9693
114 -225.582901 0.303E-03 0.699922 0.205E-02 0.020962 0.555E-04 358.3501
115 -225.582899 0.300E-03 0.699886 0.203E-02 0.020961 0.550E-04 361.6244
116 -225.582889 0.298E-03 0.699795 0.202E-02 0.020960 0.546E-04 364.0618
119 -225.582880 0.279E-03 0.700132 0.193E-02 0.020945 0.501E-04 366.8748
120 -225.582888 0.276E-03 0.700264 0.192E-02 0.020945 0.497E-04 371.2369
122 -225.582908 0.272E-03 0.700692 0.192E-02 0.020943 0.491E-04 373.8462
123 -225.582920 0.270E-03 0.700691 0.191E-02 0.020946 0.488E-04 377.3848
124 -225.582997 0.279E-03 0.701255 0.198E-02 0.020959 0.501E-04 381.2848
125 -225.583041 0.280E-03 0.701601 0.199E-02 0.020965 0.500E-04 384.8343
126 -225.583069 0.280E-03 0.701822 0.199E-02 0.020969 0.498E-04 387.6762
127 -225.583085 0.278E-03 0.701927 0.197E-02 0.020971 0.494E-04 388.8129
128 -225.583038 0.280E-03 0.701606 0.198E-02 0.020963 0.497E-04 395.0238
131 -225.583001 0.277E-03 0.701330 0.197E-02 0.020957 0.489E-04 397.7366
133 -225.583045 0.276E-03 0.701497 0.195E-02 0.020967 0.492E-04 398.9695
134 -225.583185 0.267E-03 0.702481 0.192E-02 0.020988 0.469E-04 401.7581
136 -225.583184 0.264E-03 0.702540 0.190E-02 0.020987 0.462E-04 404.6761
137 -225.583208 0.263E-03 0.702651 0.189E-02 0.020992 0.461E-04 410.1029
138 -225.583208 0.261E-03 0.702565 0.188E-02 0.020994 0.458E-04 412.5917
140 -225.583191 0.258E-03 0.702477 0.186E-02 0.020990 0.453E-04 415.2104
142 -225.583269 0.260E-03 0.702978 0.187E-02 0.021003 0.456E-04 420.3842
143 -225.583241 0.260E-03 0.702729 0.188E-02 0.021000 0.454E-04 422.9578
144 -225.583213 0.260E-03 0.702452 0.188E-02 0.020998 0.451E-04 424.4059
145 -225.583174 0.261E-03 0.702181 0.189E-02 0.020992 0.452E-04 425.9624
146 -225.583154 0.260E-03 0.702001 0.189E-02 0.020990 0.449E-04 427.5350
147 -225.583090 0.248E-03 0.701525 0.182E-02 0.020982 0.429E-04 432.3029
149 -225.583113 0.246E-03 0.701610 0.179E-02 0.020986 0.425E-04 435.9442
151 -225.583121 0.243E-03 0.701604 0.177E-02 0.020989 0.420E-04 438.5118
152 -225.583125 0.241E-03 0.701652 0.176E-02 0.020990 0.417E-04 442.3376
153 -225.583109 0.240E-03 0.701504 0.176E-02 0.020988 0.415E-04 445.7598
154 -225.583138 0.240E-03 0.701819 0.177E-02 0.020990 0.413E-04 448.5250
155 -225.583137 0.238E-03 0.701815 0.176E-02 0.020990 0.410E-04 453.1472
157 -225.583136 0.236E-03 0.701712 0.174E-02 0.020992 0.405E-04 457.2322
158 -225.583134 0.234E-03 0.701750 0.173E-02 0.020991 0.403E-04 460.0436
159 -225.583090 0.230E-03 0.701131 0.169E-02 0.020992 0.393E-04 461.8425
160 -225.583071 0.229E-03 0.701009 0.168E-02 0.020989 0.391E-04 464.2665
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
2.098819072000990E-002
-------
.. >>>>> [ RES MEM : 3.482407 GB ] [ VIRT MEM : 16.199203 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 795.803165 s ] [ CPU TIME: 95530.343991 s ] <<<<< ..
* Number of generators 655356
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.429291 GB ] [ VIRT MEM : 16.131973 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 795.882784 s ] [ CPU TIME: 95540.535792 s ] <<<<< ..
* Number of selectors 655356
* pt2_n_tasks_max 66
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8467347431425846
Summary at N_det = 655360
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.46642659
# PT2 -0.11662576 0.00022667
# rPT2 -0.11422832 0.00022201
#
# E+PT2 -225.58305235 0.00022667
# E+rPT2 -225.58065491 0.00022201
# ============ =============================
N_det = 655360
N_states = 1
* State 1
< S^2 > = 1.484329722681790E-003
E = -225.466426587125
Variance = 0.700814615220592 +/- 1.668014150213044E-003
PT norm = 0.144873015844946 +/- 1.337246005781876E-004
PT2 = -0.116625764861706 +/- 2.266654038142038E-004
rPT2 = -0.114228319114505 +/- 2.220059016102403E-004
E+PT2 = -225.583052351987 +/- 2.266654038142038E-004
E+rPT2 = -225.580654906240 +/- 2.220059016102403E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349571213
Ven = -852.933634955262
Vee = 238.833978144568
Vecp = 0.000000000000000E+000
T = 225.128880652357
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1278 -225.60861858
-0.1628 -225.60505566
-0.2137 -225.60471072
-0.2718 -225.60446586
-0.3300 -225.60432979
-0.3845 -225.60434078
-0.4337 -225.60413975
=========== ===================
* Number of unique alpha determinants 127761
* Number of unique beta determinants 127776
.. >>>>> [ RES MEM : 3.076843 GB ] [ VIRT MEM : 15.755188 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 805.078416 s ] [ CPU TIME: 96537.684603 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 1310720
* Number of threads for diagonalization 128
* Memory(Gb) 2.506768856197596
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -225.4664265871 0.001484 0.180E-02
1 -225.4738105662 0.001804 0.200E-03
2 -225.4740506483 0.001882 0.154E-04
3 -225.4740893430 0.001933 0.174E-05
4 -225.4740931112 0.001939 0.138E-06
5 -225.4740934347 0.001937 0.128E-07
6 -225.4740934663 0.001936 0.130E-08
7 -225.4740934698 0.001936 0.141E-09
8 -225.4740934702 0.001936 0.108E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.557659 GB ] [ VIRT MEM : 17.757488 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 853.549226 s ] [ CPU TIME: 102373.408855 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.346687 GB ] [ VIRT MEM : 16.038727 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 853.666229 s ] [ CPU TIME: 102388.339371 s ] <<<<< ..
* Energy of state 1 -225.4740934701737
* S^2 of state 1 0.1936144217176310E-02
* Saved determinants 1310720
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 3.263649 GB ] [ VIRT MEM : 15.971931 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 863.244901 s ] [ CPU TIME: 102553.419240 s ] <<<<< ..
* Number of generators 1310714
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.885387 GB ] [ VIRT MEM : 15.547913 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 863.721446 s ] [ CPU TIME: 102609.195333 s ] <<<<< ..
* Number of selectors 1310714
* pt2_n_tasks_max 132
* PT2 Energy denominator -225.4740934701737
.. >>>>> [ RES MEM : 3.073288 GB ] [ VIRT MEM : 15.718857 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 864.166339 s ] [ CPU TIME: 102666.139909 s ] <<<<< ..
* Number of generators 1310714
* Number of comb teeth 100
.. >>>>> [ RES MEM : 3.082951 GB ] [ VIRT MEM : 15.729603 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 864.224294 s ] [ CPU TIME: 102673.556951 s ] <<<<< ..
* Number of selectors 1310714
* pt2_n_tasks_max 132
* Number of tasks 2080762
* Number of fragmented tasks 54039
* Number of threads for PT2 128
* Memory (Gb) 25.15940141223371
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -225.588085 0.262E-02 0.700020 0.174E-01 0.019895 0.419E-03 82.0920
4 -225.586534 0.245E-02 0.688349 0.173E-01 0.019713 0.345E-03 106.0362
5 -225.585990 0.197E-02 0.688084 0.133E-01 0.019562 0.310E-03 126.6627
6 -225.585436 0.169E-02 0.682883 0.120E-01 0.019485 0.262E-03 149.0860
7 -225.584848 0.154E-02 0.677996 0.113E-01 0.019409 0.233E-03 169.1463
8 -225.585056 0.136E-02 0.678986 0.991E-02 0.019465 0.213E-03 190.2640
9 -225.584890 0.121E-02 0.676816 0.898E-02 0.019471 0.187E-03 211.9412
10 -225.584712 0.107E-02 0.674961 0.817E-02 0.019471 0.162E-03 225.7069
11 -225.585342 0.116E-02 0.678550 0.824E-02 0.019585 0.187E-03 238.9744
12 -225.585691 0.111E-02 0.681535 0.810E-02 0.019625 0.175E-03 257.4715
13 -225.585614 0.103E-02 0.681580 0.744E-02 0.019598 0.163E-03 275.3340
14 -225.585425 0.968E-03 0.680325 0.699E-02 0.019564 0.155E-03 296.1572
15 -225.585136 0.947E-03 0.679005 0.659E-02 0.019498 0.161E-03 316.2860
16 -225.585060 0.888E-03 0.677825 0.628E-02 0.019508 0.150E-03 317.9638
17 -225.584996 0.836E-03 0.677662 0.589E-02 0.019493 0.142E-03 331.9244
18 -225.585311 0.850E-03 0.680455 0.623E-02 0.019536 0.141E-03 349.2370
19 -225.585182 0.814E-03 0.679004 0.607E-02 0.019529 0.133E-03 369.5381
20 -225.585241 0.774E-03 0.679175 0.576E-02 0.019548 0.128E-03 390.3192
21 -225.585448 0.765E-03 0.680794 0.571E-02 0.019586 0.127E-03 394.8909
22 -225.585776 0.837E-03 0.682210 0.585E-02 0.019659 0.147E-03 413.6505
23 -225.585674 0.806E-03 0.681587 0.563E-02 0.019640 0.142E-03 427.5409
24 -225.585818 0.785E-03 0.682833 0.553E-02 0.019650 0.136E-03 443.0354
25 -225.585960 0.766E-03 0.683797 0.539E-02 0.019669 0.132E-03 458.8564
26 -225.585821 0.749E-03 0.683154 0.522E-02 0.019637 0.131E-03 468.5674
27 -225.585983 0.739E-03 0.683721 0.505E-02 0.019676 0.132E-03 487.8392
28 -225.586017 0.713E-03 0.684313 0.490E-02 0.019669 0.127E-03 505.9178
29 -225.585962 0.690E-03 0.683767 0.476E-02 0.019664 0.123E-03 523.8334
30 -225.585921 0.667E-03 0.683682 0.460E-02 0.019650 0.120E-03 542.5158
31 -225.586081 0.665E-03 0.684793 0.458E-02 0.019670 0.117E-03 555.7935
32 -225.586124 0.645E-03 0.684993 0.444E-02 0.019679 0.114E-03 576.4785
33 -225.586062 0.620E-03 0.684457 0.429E-02 0.019674 0.108E-03 588.9707
34 -225.586090 0.602E-03 0.684508 0.417E-02 0.019681 0.105E-03 607.7117
35 -225.585865 0.627E-03 0.683052 0.430E-02 0.019644 0.108E-03 623.5361
36 -225.586041 0.634E-03 0.683917 0.427E-02 0.019679 0.111E-03 639.3013
37 -225.586190 0.634E-03 0.684538 0.420E-02 0.019714 0.113E-03 647.8370
38 -225.586178 0.617E-03 0.684494 0.409E-02 0.019709 0.111E-03 653.3717
39 -225.586079 0.610E-03 0.684017 0.401E-02 0.019689 0.110E-03 663.5506
40 -225.586239 0.615E-03 0.685073 0.405E-02 0.019719 0.111E-03 679.4679
41 -225.586403 0.585E-03 0.685943 0.391E-02 0.019754 0.104E-03 696.3705
42 -225.586183 0.612E-03 0.684789 0.399E-02 0.019711 0.110E-03 714.4800
43 -225.586201 0.598E-03 0.685025 0.390E-02 0.019711 0.107E-03 733.1450
44 -225.586265 0.588E-03 0.685498 0.384E-02 0.019721 0.105E-03 737.2437
45 -225.586299 0.576E-03 0.686229 0.383E-02 0.019714 0.103E-03 750.4845
46 -225.586276 0.563E-03 0.686347 0.374E-02 0.019701 0.101E-03 754.1854
47 -225.586241 0.552E-03 0.686241 0.366E-02 0.019693 0.994E-04 771.7737
48 -225.586268 0.541E-03 0.686672 0.361E-02 0.019691 0.974E-04 780.8085
49 -225.586169 0.539E-03 0.686058 0.359E-02 0.019673 0.970E-04 792.7917
50 -225.586236 0.533E-03 0.686644 0.357E-02 0.019681 0.954E-04 808.7083
51 -225.586252 0.508E-03 0.686684 0.342E-02 0.019687 0.898E-04 820.8776
52 -225.586034 0.544E-03 0.685317 0.363E-02 0.019650 0.959E-04 833.1089
53 -225.586019 0.534E-03 0.685230 0.356E-02 0.019645 0.941E-04 840.1414
54 -225.586101 0.530E-03 0.685784 0.354E-02 0.019658 0.933E-04 855.5191
55 -225.586188 0.528E-03 0.686380 0.352E-02 0.019670 0.923E-04 868.2820
56 -225.586164 0.519E-03 0.686194 0.346E-02 0.019667 0.908E-04 873.5493
58 -225.586253 0.505E-03 0.686656 0.337E-02 0.019685 0.887E-04 889.3717
59 -225.586323 0.501E-03 0.687163 0.336E-02 0.019693 0.877E-04 893.3996
60 -225.586318 0.492E-03 0.687155 0.330E-02 0.019691 0.862E-04 898.6516
61 -225.586272 0.486E-03 0.686882 0.326E-02 0.019682 0.853E-04 910.0851
62 -225.586229 0.480E-03 0.686449 0.323E-02 0.019679 0.840E-04 918.4858
63 -225.586184 0.475E-03 0.686095 0.320E-02 0.019673 0.828E-04 936.0816
64 -225.586141 0.466E-03 0.685980 0.316E-02 0.019664 0.820E-04 939.1882
65 -225.586033 0.472E-03 0.685291 0.318E-02 0.019645 0.828E-04 943.0882
66 -225.586128 0.474E-03 0.685867 0.319E-02 0.019664 0.839E-04 945.8474
67 -225.586158 0.468E-03 0.686126 0.315E-02 0.019668 0.827E-04 951.0777
68 -225.586126 0.462E-03 0.685935 0.311E-02 0.019661 0.817E-04 960.4108
69 -225.586120 0.456E-03 0.686035 0.306E-02 0.019656 0.807E-04 975.9652
70 -225.586132 0.449E-03 0.686156 0.302E-02 0.019657 0.795E-04 978.7810
71 -225.586096 0.444E-03 0.686115 0.298E-02 0.019648 0.789E-04 994.3415
72 -225.586132 0.440E-03 0.686310 0.294E-02 0.019657 0.782E-04 999.0776
73 -225.586132 0.434E-03 0.686331 0.290E-02 0.019657 0.771E-04 1008.4191
74 -225.586086 0.430E-03 0.685858 0.290E-02 0.019653 0.762E-04 1020.2531
75 -225.586112 0.425E-03 0.685924 0.286E-02 0.019660 0.754E-04 1025.7980
76 -225.586105 0.406E-03 0.686108 0.281E-02 0.019651 0.692E-04 1031.9914
77 -225.586094 0.401E-03 0.686113 0.277E-02 0.019648 0.683E-04 1047.1521
78 -225.586065 0.397E-03 0.685691 0.277E-02 0.019648 0.674E-04 1061.7727
79 -225.586116 0.395E-03 0.685995 0.275E-02 0.019657 0.672E-04 1065.0333
80 -225.586092 0.391E-03 0.685714 0.273E-02 0.019656 0.664E-04 1080.4618
81 -225.586061 0.388E-03 0.685522 0.270E-02 0.019651 0.658E-04 1085.0378
82 -225.586035 0.384E-03 0.685334 0.267E-02 0.019648 0.651E-04 1098.3206
83 -225.586060 0.380E-03 0.685430 0.264E-02 0.019652 0.644E-04 1100.5867
84 -225.586049 0.375E-03 0.685242 0.262E-02 0.019653 0.636E-04 1114.8645
85 -225.586068 0.371E-03 0.685416 0.259E-02 0.019654 0.629E-04 1123.1139
86 -225.586113 0.370E-03 0.685672 0.258E-02 0.019663 0.628E-04 1140.6449
87 -225.586101 0.366E-03 0.685529 0.255E-02 0.019664 0.621E-04 1154.6732
88 -225.586038 0.367E-03 0.685064 0.256E-02 0.019654 0.621E-04 1155.7219
89 -225.586022 0.363E-03 0.684861 0.254E-02 0.019654 0.614E-04 1164.0369
90 -225.586004 0.360E-03 0.684705 0.252E-02 0.019651 0.607E-04 1166.3633
91 -225.586030 0.357E-03 0.685022 0.249E-02 0.019652 0.604E-04 1181.0920
92 -225.586035 0.353E-03 0.684952 0.246E-02 0.019655 0.598E-04 1189.5964
93 -225.586046 0.350E-03 0.685085 0.244E-02 0.019656 0.591E-04 1201.0422
94 -225.586019 0.347E-03 0.684933 0.242E-02 0.019650 0.587E-04 1204.7883
95 -225.586082 0.349E-03 0.685391 0.244E-02 0.019659 0.588E-04 1210.5439
96 -225.586107 0.346E-03 0.685459 0.241E-02 0.019667 0.586E-04 1220.4858
97 -225.586102 0.343E-03 0.685575 0.239E-02 0.019663 0.581E-04 1234.0398
98 -225.586088 0.340E-03 0.685392 0.237E-02 0.019663 0.576E-04 1239.6308
100 -225.586084 0.340E-03 0.685300 0.236E-02 0.019663 0.577E-04 1245.6991
101 -225.586015 0.343E-03 0.684851 0.238E-02 0.019652 0.583E-04 1253.6180
103 -225.586068 0.341E-03 0.685306 0.237E-02 0.019657 0.579E-04 1266.6337
104 -225.585996 0.346E-03 0.684807 0.240E-02 0.019645 0.585E-04 1281.2660
105 -225.585950 0.345E-03 0.684476 0.240E-02 0.019639 0.583E-04 1298.0562
107 -225.586080 0.353E-03 0.685288 0.242E-02 0.019661 0.595E-04 1303.8825
108 -225.586126 0.352E-03 0.685678 0.243E-02 0.019665 0.591E-04 1305.9240
109 -225.586087 0.345E-03 0.685336 0.236E-02 0.019663 0.593E-04 1313.4010
110 -225.586065 0.342E-03 0.685267 0.234E-02 0.019658 0.590E-04 1320.9371
111 -225.586066 0.339E-03 0.685280 0.232E-02 0.019657 0.585E-04 1333.4397
112 -225.586071 0.336E-03 0.685270 0.230E-02 0.019659 0.580E-04 1336.9405
113 -225.586045 0.334E-03 0.685215 0.228E-02 0.019653 0.578E-04 1349.8851
114 -225.586024 0.332E-03 0.685121 0.226E-02 0.019648 0.575E-04 1361.1306
115 -225.586038 0.329E-03 0.685208 0.224E-02 0.019650 0.570E-04 1367.8733
116 -225.586053 0.327E-03 0.685356 0.223E-02 0.019651 0.566E-04 1370.1585
117 -225.586054 0.324E-03 0.685361 0.221E-02 0.019651 0.561E-04 1371.5299
118 -225.586065 0.322E-03 0.685570 0.220E-02 0.019650 0.556E-04 1377.7723
119 -225.586048 0.319E-03 0.685448 0.218E-02 0.019646 0.552E-04 1380.6235
120 -225.586033 0.317E-03 0.685330 0.217E-02 0.019645 0.548E-04 1394.9285
121 -225.586065 0.316E-03 0.685555 0.216E-02 0.019650 0.546E-04 1398.9520
122 -225.586090 0.314E-03 0.685656 0.215E-02 0.019655 0.544E-04 1405.6585
123 -225.586066 0.313E-03 0.685584 0.213E-02 0.019650 0.542E-04 1420.0852
124 -225.586060 0.310E-03 0.685529 0.211E-02 0.019650 0.538E-04 1433.9248
125 -225.586052 0.308E-03 0.685517 0.210E-02 0.019648 0.534E-04 1445.4248
126 -225.585914 0.295E-03 0.684474 0.199E-02 0.019631 0.519E-04 1459.7842
127 -225.585913 0.292E-03 0.684453 0.197E-02 0.019631 0.515E-04 1463.1703
128 -225.585897 0.290E-03 0.684308 0.196E-02 0.019629 0.511E-04 1477.5373
129 -225.585886 0.288E-03 0.684267 0.195E-02 0.019627 0.508E-04 1478.7512
131 -225.585882 0.286E-03 0.684295 0.193E-02 0.019625 0.504E-04 1490.1484
132 -225.585885 0.284E-03 0.684244 0.192E-02 0.019627 0.501E-04 1493.4739
133 -225.585921 0.284E-03 0.684490 0.192E-02 0.019633 0.500E-04 1497.3966
134 -225.585895 0.283E-03 0.684259 0.192E-02 0.019630 0.497E-04 1503.7547
135 -225.585849 0.285E-03 0.684008 0.192E-02 0.019621 0.501E-04 1509.0651
136 -225.585825 0.284E-03 0.683925 0.191E-02 0.019614 0.502E-04 1517.6465
137 -225.585800 0.283E-03 0.683820 0.190E-02 0.019608 0.502E-04 1529.2468
138 -225.585776 0.284E-03 0.683798 0.191E-02 0.019599 0.498E-04 1541.8106
139 -225.585762 0.282E-03 0.683676 0.190E-02 0.019598 0.494E-04 1543.9757
140 -225.585761 0.280E-03 0.683679 0.189E-02 0.019597 0.491E-04 1546.4482
141 -225.585750 0.278E-03 0.683488 0.188E-02 0.019598 0.487E-04 1552.0386
142 -225.585766 0.277E-03 0.683652 0.188E-02 0.019599 0.484E-04 1559.9132
143 -225.585743 0.276E-03 0.683464 0.187E-02 0.019596 0.482E-04 1572.9775
144 -225.585732 0.274E-03 0.683497 0.186E-02 0.019591 0.480E-04 1577.3806
145 -225.585755 0.273E-03 0.683758 0.187E-02 0.019593 0.477E-04 1583.3708
146 -225.585772 0.272E-03 0.683885 0.186E-02 0.019595 0.475E-04 1588.9673
147 -225.585749 0.271E-03 0.683773 0.185E-02 0.019591 0.473E-04 1602.2729
148 -225.585776 0.271E-03 0.683883 0.184E-02 0.019598 0.475E-04 1608.6251
149 -225.585757 0.269E-03 0.683803 0.183E-02 0.019593 0.474E-04 1614.5007
150 -225.585674 0.280E-03 0.683305 0.188E-02 0.019579 0.493E-04 1617.7678
151 -225.585643 0.280E-03 0.683056 0.189E-02 0.019574 0.491E-04 1627.1433
152 -225.585632 0.278E-03 0.683111 0.188E-02 0.019570 0.490E-04 1638.4775
153 -225.585622 0.277E-03 0.682962 0.187E-02 0.019570 0.487E-04 1648.0014
154 -225.585670 0.275E-03 0.683410 0.187E-02 0.019574 0.480E-04 1660.8472
155 -225.585634 0.276E-03 0.683221 0.187E-02 0.019567 0.482E-04 1670.1405
156 -225.585620 0.275E-03 0.683117 0.186E-02 0.019565 0.479E-04 1677.1971
157 -225.585617 0.273E-03 0.683111 0.185E-02 0.019564 0.476E-04 1681.8540
158 -225.585604 0.272E-03 0.682933 0.185E-02 0.019564 0.473E-04 1686.1505
159 -225.585579 0.271E-03 0.682811 0.184E-02 0.019559 0.473E-04 1693.8548
160 -225.585601 0.270E-03 0.682884 0.183E-02 0.019564 0.473E-04 1703.5656
161 -225.585614 0.269E-03 0.682940 0.182E-02 0.019566 0.470E-04 1706.6161
162 -225.585618 0.267E-03 0.682914 0.181E-02 0.019568 0.468E-04 1709.8343
163 -225.585611 0.266E-03 0.682885 0.180E-02 0.019566 0.465E-04 1721.4765
164 -225.585622 0.264E-03 0.682948 0.179E-02 0.019568 0.462E-04 1723.1499
165 -225.585612 0.263E-03 0.682963 0.178E-02 0.019565 0.461E-04 1733.7560
167 -225.585627 0.260E-03 0.683065 0.176E-02 0.019567 0.456E-04 1739.4373
168 -225.585608 0.259E-03 0.682989 0.175E-02 0.019562 0.456E-04 1745.5591
169 -225.585561 0.254E-03 0.682663 0.171E-02 0.019555 0.448E-04 1759.2496
170 -225.585564 0.252E-03 0.682633 0.170E-02 0.019557 0.446E-04 1768.6293
171 -225.585540 0.252E-03 0.682524 0.170E-02 0.019552 0.445E-04 1777.0971
172 -225.585529 0.251E-03 0.682467 0.169E-02 0.019549 0.444E-04 1784.3883
173 -225.585529 0.249E-03 0.682434 0.168E-02 0.019551 0.441E-04 1788.1553
174 -225.585550 0.249E-03 0.682630 0.168E-02 0.019553 0.440E-04 1796.5449
175 -225.585539 0.248E-03 0.682497 0.168E-02 0.019553 0.437E-04 1808.2413
176 -225.585535 0.246E-03 0.682432 0.167E-02 0.019553 0.435E-04 1812.0094
177 -225.585566 0.247E-03 0.682624 0.167E-02 0.019558 0.435E-04 1817.6939
178 -225.585589 0.246E-03 0.682858 0.168E-02 0.019561 0.434E-04 1819.3009
179 -225.585562 0.247E-03 0.682704 0.167E-02 0.019555 0.434E-04 1823.5418
180 -225.585546 0.246E-03 0.682543 0.167E-02 0.019554 0.432E-04 1827.2131
181 -225.585535 0.245E-03 0.682443 0.167E-02 0.019553 0.430E-04 1838.2359
182 -225.585530 0.243E-03 0.682480 0.166E-02 0.019550 0.428E-04 1848.2692
183 -225.585533 0.242E-03 0.682501 0.165E-02 0.019550 0.426E-04 1850.1359
184 -225.585543 0.241E-03 0.682627 0.164E-02 0.019551 0.424E-04 1853.6521
185 -225.585551 0.238E-03 0.682576 0.164E-02 0.019556 0.416E-04 1855.6168
186 -225.585552 0.237E-03 0.682515 0.163E-02 0.019558 0.414E-04 1862.1720
187 -225.585556 0.236E-03 0.682560 0.162E-02 0.019558 0.412E-04 1864.6501
188 -225.585567 0.235E-03 0.682575 0.161E-02 0.019561 0.411E-04 1871.8734
189 -225.585574 0.234E-03 0.682684 0.161E-02 0.019561 0.408E-04 1877.8092
190 -225.585573 0.232E-03 0.682697 0.160E-02 0.019560 0.406E-04 1886.2307
191 -225.585557 0.232E-03 0.682602 0.160E-02 0.019557 0.405E-04 1891.9223
192 -225.585568 0.231E-03 0.682666 0.159E-02 0.019559 0.403E-04 1896.3877
193 -225.585580 0.230E-03 0.682722 0.158E-02 0.019561 0.402E-04 1904.3227
194 -225.585572 0.229E-03 0.682617 0.158E-02 0.019561 0.400E-04 1911.7852
195 -225.585557 0.228E-03 0.682611 0.157E-02 0.019557 0.400E-04 1916.6418
196 -225.585547 0.227E-03 0.682465 0.157E-02 0.019558 0.398E-04 1919.0646
197 -225.585523 0.227E-03 0.682327 0.157E-02 0.019553 0.398E-04 1924.8692
198 -225.585552 0.228E-03 0.682543 0.157E-02 0.019558 0.399E-04 1932.4927
199 -225.585571 0.227E-03 0.682694 0.157E-02 0.019560 0.397E-04 1935.1984
200 -225.585600 0.230E-03 0.682819 0.159E-02 0.019566 0.397E-04 1936.6400
201 -225.585608 0.229E-03 0.682837 0.159E-02 0.019568 0.396E-04 1941.5695
202 -225.585596 0.228E-03 0.682767 0.158E-02 0.019566 0.395E-04 1945.0824
203 -225.585627 0.229E-03 0.682944 0.158E-02 0.019571 0.396E-04 1952.4601
204 -225.585614 0.229E-03 0.682813 0.158E-02 0.019570 0.395E-04 1954.6467
205 -225.585595 0.228E-03 0.682697 0.158E-02 0.019567 0.394E-04 1958.0094
206 -225.585601 0.227E-03 0.682774 0.157E-02 0.019567 0.392E-04 1962.7276
207 -225.585593 0.226E-03 0.682689 0.156E-02 0.019567 0.390E-04 1973.3659
209 -225.585552 0.226E-03 0.682457 0.156E-02 0.019559 0.391E-04 1975.8585
210 -225.585546 0.225E-03 0.682358 0.155E-02 0.019559 0.389E-04 1979.7317
211 -225.585535 0.224E-03 0.682256 0.155E-02 0.019558 0.388E-04 1980.8309
212 -225.585509 0.225E-03 0.682094 0.155E-02 0.019554 0.388E-04 1983.7230
213 -225.585515 0.224E-03 0.682146 0.155E-02 0.019554 0.386E-04 1989.1919
214 -225.585489 0.224E-03 0.681943 0.155E-02 0.019551 0.386E-04 1995.8687
215 -225.585488 0.223E-03 0.681929 0.154E-02 0.019551 0.384E-04 2004.1376
216 -225.585497 0.222E-03 0.681978 0.154E-02 0.019552 0.383E-04 2009.3951
217 -225.585491 0.221E-03 0.681942 0.153E-02 0.019551 0.381E-04 2014.0211
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.955122778546334E-002
-------
.. >>>>> [ RES MEM : 3.758842 GB ] [ VIRT MEM : 16.293884 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2885.362835 s ] [ CPU TIME: 359411.879381 s ] <<<<< ..
* Number of generators 1310714
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.690895 GB ] [ VIRT MEM : 16.203049 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2885.459153 s ] [ CPU TIME: 359422.596269 s ] <<<<< ..
* Number of selectors 1310714
* pt2_n_tasks_max 132
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8539282884296899
Summary at N_det = 1310720
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.47409347
# PT2 -0.11139756 0.00022148
# rPT2 -0.10926137 0.00021723
#
# E+PT2 -225.58549103 0.00022148
# E+rPT2 -225.58335484 0.00021723
# ============ =============================
N_det = 1310720
N_states = 1
* State 1
< S^2 > = 1.936144217176310E-003
E = -225.474093470174
Variance = 0.681942102153616 +/- 1.531256472257742E-003
PT norm = 0.139825705024017 +/- 1.363189343682736E-004
PT2 = -0.111397560083214 +/- 2.214751993330821E-004
rPT2 = -0.109261366224018 +/- 2.172281228223732E-004
E+PT2 = -225.585491030257 +/- 2.214751993330821E-004
E+rPT2 = -225.583354836398 +/- 2.172281228223732E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349571213
Ven = -852.946009488095
Vee = 238.821300672534
Vecp = 0.000000000000000E+000
T = 225.146265774175
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1142 -225.64274700
-0.1278 -225.61650626
-0.1628 -225.60805402
-0.2137 -225.60637788
-0.2718 -225.60566031
-0.3300 -225.60529258
-0.3845 -225.60515448
=========== ===================
* Number of unique alpha determinants 192344
* Number of unique beta determinants 192226
.. >>>>> [ RES MEM : 3.798080 GB ] [ VIRT MEM : 16.478516 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2900.388316 s ] [ CPU TIME: 361170.593351 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 2621440
* Number of threads for diagonalization 128
* Memory(Gb) 4.681619528681040
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -225.4740934702 0.001936 0.145E-02
1 -225.4804333949 0.002418 0.113E-03
2 -225.4805819024 0.002473 0.925E-05
3 -225.4806097660 0.002533 0.154E-05
4 -225.4806130663 0.002540 0.134E-06
5 -225.4806133838 0.002536 0.141E-07
6 -225.4806134165 0.002535 0.161E-08
7 -225.4806134207 0.002535 0.209E-09
8 -225.4806134212 0.002535 0.224E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 6.173695 GB ] [ VIRT MEM : 19.862270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3003.113454 s ] [ CPU TIME: 372892.451027 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.673649 GB ] [ VIRT MEM : 16.338818 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3003.368481 s ] [ CPU TIME: 372908.440037 s ] <<<<< ..
* Energy of state 1 -225.4806134212003
* S^2 of state 1 0.2534550144172624E-02
* Saved determinants 2621440
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 3.448223 GB ] [ VIRT MEM : 16.102448 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3021.174785 s ] [ CPU TIME: 373157.772914 s ] <<<<< ..
* Number of generators 2621432
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.290333 GB ] [ VIRT MEM : 15.815056 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3022.142729 s ] [ CPU TIME: 373245.471907 s ] <<<<< ..
* Number of selectors 2621432
* pt2_n_tasks_max 263
* PT2 Energy denominator -225.4806134212003
.. >>>>> [ RES MEM : 3.680901 GB ] [ VIRT MEM : 16.172493 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3023.139415 s ] [ CPU TIME: 373369.939613 s ] <<<<< ..
* Number of generators 2621432
* Number of comb teeth 100
.. >>>>> [ RES MEM : 3.700214 GB ] [ VIRT MEM : 16.193981 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3023.200462 s ] [ CPU TIME: 373377.752369 s ] <<<<< ..
* Number of selectors 2621432
* pt2_n_tasks_max 263
* Number of tasks 3907009
* Number of fragmented tasks 55637
* Number of threads for PT2 128
* Memory (Gb) 32.34714168548584
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -225.583766 0.291E-02 0.645149 0.232E-01 0.017695 0.365E-03 230.0451
4 -225.584404 0.207E-02 0.652643 0.176E-01 0.017732 0.248E-03 295.2628
5 -225.585358 0.188E-02 0.658571 0.146E-01 0.017885 0.260E-03 360.5183
6 -225.586378 0.190E-02 0.664244 0.136E-01 0.018086 0.300E-03 424.4011
7 -225.585518 0.183E-02 0.660075 0.122E-01 0.017911 0.311E-03 481.4277
8 -225.584981 0.167E-02 0.655434 0.115E-01 0.017850 0.275E-03 545.1071
9 -225.584820 0.148E-02 0.654598 0.103E-01 0.017815 0.243E-03 601.0906
10 -225.584927 0.132E-02 0.654457 0.919E-02 0.017845 0.219E-03 625.6153
11 -225.585258 0.124E-02 0.655135 0.832E-02 0.017931 0.216E-03 659.5166
12 -225.585244 0.113E-02 0.654289 0.763E-02 0.017938 0.197E-03 716.1221
13 -225.585362 0.106E-02 0.655704 0.723E-02 0.017940 0.184E-03 765.3141
14 -225.585291 0.986E-03 0.655001 0.672E-02 0.017938 0.171E-03 820.1281
15 -225.585182 0.923E-03 0.653873 0.635E-02 0.017923 0.159E-03 872.2958
16 -225.585047 0.874E-03 0.653237 0.597E-02 0.017891 0.152E-03 881.8129
17 -225.585220 0.839E-03 0.653115 0.560E-02 0.017957 0.157E-03 917.5188
18 -225.585181 0.791E-03 0.652866 0.528E-02 0.017951 0.148E-03 968.3766
19 -225.585149 0.743E-03 0.651988 0.511E-02 0.017961 0.138E-03 1023.5443
20 -225.584813 0.782E-03 0.648749 0.585E-02 0.017930 0.135E-03 1079.9319
21 -225.585181 0.831E-03 0.651562 0.625E-02 0.017983 0.139E-03 1091.2563
22 -225.585253 0.795E-03 0.651753 0.596E-02 0.018006 0.134E-03 1136.0958
23 -225.585119 0.772E-03 0.650501 0.583E-02 0.017992 0.129E-03 1166.1032
24 -225.585238 0.748E-03 0.651870 0.575E-02 0.017994 0.123E-03 1216.2700
25 -225.585141 0.724E-03 0.651176 0.556E-02 0.017984 0.119E-03 1252.9185
26 -225.585169 0.696E-03 0.652008 0.540E-02 0.017974 0.114E-03 1274.9725
27 -225.585321 0.687E-03 0.652444 0.521E-02 0.018014 0.117E-03 1331.1533
28 -225.585650 0.738E-03 0.654759 0.557E-02 0.018070 0.123E-03 1383.0559
29 -225.585465 0.736E-03 0.653417 0.554E-02 0.018041 0.122E-03 1434.8958
30 -225.585540 0.715E-03 0.653711 0.536E-02 0.018063 0.120E-03 1488.0872
31 -225.585349 0.718E-03 0.652810 0.526E-02 0.018022 0.123E-03 1518.7606
32 -225.585403 0.697E-03 0.653282 0.511E-02 0.018025 0.119E-03 1568.7641
33 -225.585552 0.692E-03 0.654317 0.506E-02 0.018049 0.118E-03 1602.2791
34 -225.585450 0.679E-03 0.653698 0.495E-02 0.018027 0.117E-03 1655.2473
35 -225.585353 0.666E-03 0.652859 0.488E-02 0.018016 0.114E-03 1679.6036
36 -225.585577 0.686E-03 0.654322 0.497E-02 0.018051 0.116E-03 1724.1459
37 -225.585552 0.667E-03 0.654359 0.483E-02 0.018040 0.113E-03 1751.3989
38 -225.585523 0.665E-03 0.654320 0.482E-02 0.018028 0.113E-03 1771.3659
39 -225.585352 0.670E-03 0.653185 0.483E-02 0.017999 0.114E-03 1796.0991
40 -225.585319 0.654E-03 0.653082 0.471E-02 0.017989 0.112E-03 1829.4569
41 -225.585348 0.638E-03 0.653216 0.459E-02 0.017995 0.109E-03 1880.0092
42 -225.585375 0.623E-03 0.653378 0.448E-02 0.017998 0.106E-03 1933.0666
43 -225.585508 0.623E-03 0.654218 0.446E-02 0.018019 0.106E-03 1977.5799
44 -225.585454 0.611E-03 0.653681 0.439E-02 0.018014 0.104E-03 1988.9878
45 -225.585395 0.600E-03 0.653336 0.430E-02 0.018004 0.102E-03 2019.6506
46 -225.585335 0.590E-03 0.653006 0.422E-02 0.017992 0.100E-03 2028.1598
47 -225.585299 0.578E-03 0.652474 0.416E-02 0.017993 0.981E-04 2077.5181
48 -225.585370 0.557E-03 0.652376 0.400E-02 0.018022 0.951E-04 2102.8404
49 -225.585407 0.547E-03 0.652996 0.396E-02 0.018020 0.931E-04 2126.4023
50 -225.585411 0.536E-03 0.653019 0.388E-02 0.018021 0.912E-04 2171.2714
51 -225.585455 0.527E-03 0.653259 0.381E-02 0.018030 0.899E-04 2195.8612
52 -225.585422 0.518E-03 0.652857 0.376E-02 0.018030 0.881E-04 2221.8364
53 -225.585481 0.511E-03 0.653115 0.370E-02 0.018042 0.873E-04 2234.8377
54 -225.585573 0.510E-03 0.653773 0.369E-02 0.018058 0.871E-04 2277.6444
55 -225.585592 0.501E-03 0.653885 0.362E-02 0.018062 0.856E-04 2309.3928
56 -225.585601 0.492E-03 0.654279 0.358E-02 0.018058 0.842E-04 2324.0163
57 -225.585593 0.483E-03 0.654370 0.352E-02 0.018052 0.829E-04 2326.2381
58 -225.585770 0.507E-03 0.655414 0.361E-02 0.018083 0.872E-04 2369.7037
59 -225.585786 0.496E-03 0.655484 0.355E-02 0.018086 0.849E-04 2373.6974
60 -225.585850 0.492E-03 0.655863 0.351E-02 0.018098 0.844E-04 2395.3023
61 -225.585806 0.486E-03 0.655579 0.347E-02 0.018091 0.833E-04 2420.2182
62 -225.585819 0.478E-03 0.655514 0.341E-02 0.018097 0.821E-04 2443.9785
63 -225.585800 0.471E-03 0.655443 0.336E-02 0.018091 0.810E-04 2482.9824
64 -225.585804 0.464E-03 0.655517 0.330E-02 0.018091 0.797E-04 2491.2573
65 -225.585765 0.458E-03 0.655282 0.326E-02 0.018084 0.788E-04 2502.2326
67 -225.585787 0.447E-03 0.655527 0.318E-02 0.018084 0.768E-04 2533.2878
68 -225.585815 0.441E-03 0.655694 0.314E-02 0.018088 0.758E-04 2553.5965
69 -225.585761 0.438E-03 0.655226 0.313E-02 0.018082 0.750E-04 2591.0419
70 -225.585770 0.432E-03 0.655317 0.309E-02 0.018083 0.739E-04 2596.7176
71 -225.585876 0.438E-03 0.655948 0.311E-02 0.018099 0.747E-04 2648.7194
72 -225.585965 0.441E-03 0.656387 0.309E-02 0.018117 0.757E-04 2657.1838
73 -225.585864 0.439E-03 0.655676 0.307E-02 0.018101 0.749E-04 2670.7362
74 -225.585944 0.440E-03 0.656275 0.309E-02 0.018111 0.746E-04 2724.0661
75 -225.585969 0.435E-03 0.656304 0.304E-02 0.018118 0.739E-04 2737.8280
76 -225.585985 0.429E-03 0.656313 0.300E-02 0.018124 0.731E-04 2759.5737
77 -225.586024 0.426E-03 0.656805 0.301E-02 0.018125 0.722E-04 2801.5057
78 -225.586023 0.420E-03 0.656762 0.297E-02 0.018127 0.713E-04 2837.7998
79 -225.586055 0.416E-03 0.656919 0.293E-02 0.018134 0.707E-04 2845.8267
80 -225.586048 0.411E-03 0.657130 0.290E-02 0.018127 0.702E-04 2892.2764
81 -225.586041 0.406E-03 0.657031 0.287E-02 0.018128 0.693E-04 2903.0833
82 -225.586086 0.403E-03 0.657267 0.284E-02 0.018136 0.690E-04 2932.9244
83 -225.586005 0.407E-03 0.656724 0.286E-02 0.018123 0.694E-04 2937.7104
84 -225.586000 0.402E-03 0.656609 0.283E-02 0.018125 0.686E-04 2975.7626
85 -225.586032 0.398E-03 0.656695 0.280E-02 0.018133 0.682E-04 2994.4810
86 -225.586008 0.394E-03 0.656541 0.277E-02 0.018129 0.675E-04 3029.0737
87 -225.586029 0.389E-03 0.656937 0.275E-02 0.018124 0.665E-04 3062.5694
88 -225.585962 0.391E-03 0.656359 0.278E-02 0.018117 0.662E-04 3069.8515
89 -225.585953 0.386E-03 0.656296 0.275E-02 0.018114 0.655E-04 3097.2643
90 -225.585989 0.384E-03 0.656643 0.274E-02 0.018117 0.648E-04 3101.8812
91 -225.585953 0.381E-03 0.656362 0.272E-02 0.018112 0.643E-04 3144.6761
92 -225.585980 0.378E-03 0.656662 0.271E-02 0.018113 0.636E-04 3167.6999
93 -225.585940 0.376E-03 0.656365 0.270E-02 0.018107 0.632E-04 3194.6559
94 -225.585982 0.374E-03 0.656603 0.268E-02 0.018114 0.629E-04 3196.4666
95 -225.585968 0.371E-03 0.656563 0.265E-02 0.018110 0.624E-04 3210.6709
96 -225.585935 0.368E-03 0.656396 0.263E-02 0.018104 0.620E-04 3244.0328
97 -225.585964 0.366E-03 0.656798 0.263E-02 0.018104 0.614E-04 3284.2371
98 -225.585974 0.362E-03 0.656842 0.260E-02 0.018106 0.608E-04 3296.5924
99 -225.585977 0.358E-03 0.656745 0.258E-02 0.018109 0.603E-04 3299.7727
100 -225.585953 0.356E-03 0.656647 0.256E-02 0.018103 0.599E-04 3316.4422
101 -225.585957 0.352E-03 0.656599 0.253E-02 0.018105 0.594E-04 3327.8293
102 -225.585928 0.350E-03 0.656396 0.251E-02 0.018101 0.589E-04 3334.0655
103 -225.585962 0.347E-03 0.656677 0.247E-02 0.018105 0.591E-04 3372.0092
104 -225.585961 0.343E-03 0.656612 0.245E-02 0.018106 0.586E-04 3415.2149
105 -225.585989 0.341E-03 0.656739 0.242E-02 0.018111 0.583E-04 3448.5055
106 -225.586005 0.338E-03 0.656836 0.240E-02 0.018114 0.578E-04 3453.0098
107 -225.586046 0.337E-03 0.657184 0.241E-02 0.018118 0.574E-04 3469.0463
108 -225.586035 0.335E-03 0.657189 0.238E-02 0.018114 0.570E-04 3473.6698
109 -225.586057 0.332E-03 0.657252 0.236E-02 0.018120 0.568E-04 3487.3310
110 -225.586066 0.329E-03 0.657211 0.234E-02 0.018124 0.564E-04 3505.6197
111 -225.586111 0.329E-03 0.657520 0.234E-02 0.018131 0.563E-04 3533.2876
112 -225.586173 0.332E-03 0.657801 0.234E-02 0.018143 0.571E-04 3546.5455
113 -225.586198 0.330E-03 0.658126 0.234E-02 0.018144 0.566E-04 3570.9557
114 -225.586261 0.333E-03 0.658468 0.234E-02 0.018155 0.572E-04 3607.3869
115 -225.586291 0.332E-03 0.658591 0.233E-02 0.018161 0.570E-04 3635.9262
116 -225.586312 0.330E-03 0.658781 0.231E-02 0.018164 0.566E-04 3642.4484
117 -225.586269 0.323E-03 0.658445 0.228E-02 0.018157 0.550E-04 3648.9525
118 -225.586233 0.322E-03 0.658224 0.227E-02 0.018151 0.549E-04 3671.8214
119 -225.586216 0.319E-03 0.658116 0.225E-02 0.018148 0.545E-04 3680.7477
120 -225.586327 0.336E-03 0.658925 0.238E-02 0.018163 0.563E-04 3718.1951
121 -225.586344 0.334E-03 0.658974 0.236E-02 0.018168 0.560E-04 3725.2254
122 -225.586300 0.334E-03 0.658702 0.235E-02 0.018161 0.559E-04 3744.7251
123 -225.586294 0.331E-03 0.658588 0.234E-02 0.018161 0.555E-04 3782.6103
124 -225.586270 0.329E-03 0.658392 0.233E-02 0.018158 0.551E-04 3818.8693
125 -225.586220 0.330E-03 0.658255 0.231E-02 0.018147 0.558E-04 3853.3951
126 -225.586219 0.328E-03 0.658291 0.229E-02 0.018145 0.554E-04 3888.1610
127 -225.586251 0.327E-03 0.658578 0.229E-02 0.018149 0.551E-04 3906.7409
128 -225.586254 0.324E-03 0.658700 0.228E-02 0.018146 0.547E-04 3929.3304
129 -225.586265 0.322E-03 0.658786 0.226E-02 0.018147 0.543E-04 3936.9880
130 -225.586281 0.320E-03 0.658891 0.225E-02 0.018150 0.539E-04 3941.9093
131 -225.586254 0.318E-03 0.658678 0.224E-02 0.018145 0.537E-04 3964.1590
132 -225.586262 0.316E-03 0.658749 0.222E-02 0.018147 0.533E-04 3972.3587
133 -225.586269 0.314E-03 0.658909 0.221E-02 0.018146 0.529E-04 3980.4603
134 -225.586221 0.310E-03 0.658785 0.220E-02 0.018132 0.517E-04 3999.0725
135 -225.586228 0.308E-03 0.658807 0.218E-02 0.018133 0.513E-04 4012.3008
136 -225.586248 0.306E-03 0.659047 0.218E-02 0.018135 0.509E-04 4028.0356
137 -225.586204 0.307E-03 0.658689 0.219E-02 0.018129 0.508E-04 4061.4330
138 -225.586193 0.305E-03 0.658648 0.217E-02 0.018126 0.505E-04 4092.9504
139 -225.586193 0.303E-03 0.658521 0.216E-02 0.018130 0.503E-04 4110.3581
141 -225.586154 0.300E-03 0.658253 0.214E-02 0.018125 0.497E-04 4123.7918
142 -225.586120 0.300E-03 0.657970 0.214E-02 0.018121 0.495E-04 4144.0546
143 -225.586146 0.299E-03 0.658131 0.213E-02 0.018125 0.494E-04 4176.6461
144 -225.586169 0.298E-03 0.658416 0.214E-02 0.018127 0.491E-04 4191.4719
145 -225.586187 0.296E-03 0.658554 0.213E-02 0.018129 0.488E-04 4194.4383
146 -225.586175 0.294E-03 0.658444 0.212E-02 0.018127 0.485E-04 4211.7119
147 -225.586185 0.292E-03 0.658507 0.210E-02 0.018128 0.482E-04 4247.4561
148 -225.586206 0.291E-03 0.658641 0.209E-02 0.018131 0.479E-04 4255.2190
149 -225.586217 0.289E-03 0.658703 0.208E-02 0.018133 0.476E-04 4284.0078
150 -225.586211 0.288E-03 0.658576 0.207E-02 0.018135 0.474E-04 4288.6227
151 -225.586333 0.292E-03 0.659305 0.210E-02 0.018156 0.481E-04 4306.9759
152 -225.586356 0.291E-03 0.659524 0.209E-02 0.018159 0.479E-04 4339.5775
153 -225.586355 0.289E-03 0.659558 0.208E-02 0.018158 0.475E-04 4363.7373
154 -225.586364 0.287E-03 0.659599 0.207E-02 0.018160 0.473E-04 4388.4235
155 -225.586376 0.285E-03 0.659654 0.206E-02 0.018162 0.470E-04 4422.1109
156 -225.586408 0.285E-03 0.659922 0.206E-02 0.018166 0.469E-04 4433.9326
157 -225.586439 0.285E-03 0.660158 0.206E-02 0.018170 0.468E-04 4448.2729
158 -225.586419 0.284E-03 0.660016 0.205E-02 0.018167 0.466E-04 4455.2060
159 -225.586419 0.282E-03 0.660050 0.204E-02 0.018166 0.463E-04 4478.9484
160 -225.586381 0.283E-03 0.659749 0.205E-02 0.018161 0.463E-04 4503.2646
161 -225.586355 0.282E-03 0.659531 0.205E-02 0.018158 0.461E-04 4509.5127
162 -225.586341 0.281E-03 0.659402 0.204E-02 0.018156 0.459E-04 4516.9654
163 -225.586341 0.279E-03 0.659402 0.203E-02 0.018157 0.456E-04 4550.7523
165 -225.586346 0.276E-03 0.659416 0.201E-02 0.018159 0.451E-04 4581.4622
166 -225.586354 0.275E-03 0.659531 0.200E-02 0.018159 0.448E-04 4586.2332
167 -225.586335 0.269E-03 0.659317 0.195E-02 0.018157 0.438E-04 4603.0530
168 -225.586323 0.268E-03 0.659256 0.194E-02 0.018155 0.436E-04 4612.5213
169 -225.586282 0.269E-03 0.659043 0.194E-02 0.018147 0.439E-04 4635.0174
170 -225.586250 0.270E-03 0.658773 0.195E-02 0.018144 0.438E-04 4661.6763
171 -225.586228 0.269E-03 0.658584 0.194E-02 0.018141 0.436E-04 4684.8218
172 -225.586207 0.268E-03 0.658400 0.194E-02 0.018139 0.434E-04 4714.0388
173 -225.586210 0.267E-03 0.658368 0.193E-02 0.018140 0.432E-04 4726.0836
174 -225.586190 0.266E-03 0.658239 0.192E-02 0.018137 0.431E-04 4744.4849
175 -225.586209 0.265E-03 0.658344 0.192E-02 0.018141 0.430E-04 4771.4415
176 -225.586201 0.264E-03 0.658289 0.191E-02 0.018139 0.428E-04 4780.7806
177 -225.586193 0.262E-03 0.658281 0.189E-02 0.018137 0.426E-04 4802.8694
179 -225.586186 0.259E-03 0.658254 0.187E-02 0.018135 0.422E-04 4810.8727
180 -225.586204 0.259E-03 0.658444 0.187E-02 0.018137 0.420E-04 4823.0083
181 -225.586211 0.257E-03 0.658496 0.186E-02 0.018138 0.418E-04 4849.3431
182 -225.586197 0.255E-03 0.658366 0.184E-02 0.018137 0.418E-04 4878.1995
183 -225.586172 0.255E-03 0.658208 0.184E-02 0.018133 0.418E-04 4887.7208
184 -225.586208 0.256E-03 0.658455 0.185E-02 0.018138 0.419E-04 4890.1951
185 -225.586227 0.256E-03 0.658628 0.184E-02 0.018140 0.418E-04 4897.5428
186 -225.586224 0.254E-03 0.658634 0.183E-02 0.018139 0.416E-04 4909.9357
187 -225.586227 0.253E-03 0.658611 0.182E-02 0.018140 0.414E-04 4916.3926
188 -225.586219 0.252E-03 0.658592 0.181E-02 0.018138 0.412E-04 4931.3235
189 -225.586222 0.250E-03 0.658632 0.180E-02 0.018138 0.410E-04 4948.1679
190 -225.586191 0.251E-03 0.658390 0.181E-02 0.018135 0.409E-04 4966.6031
191 -225.586200 0.250E-03 0.658485 0.180E-02 0.018135 0.407E-04 4990.3098
192 -225.586209 0.249E-03 0.658462 0.180E-02 0.018138 0.407E-04 5007.3388
193 -225.586213 0.247E-03 0.658450 0.179E-02 0.018140 0.405E-04 5020.5907
194 -225.586195 0.247E-03 0.658351 0.178E-02 0.018137 0.404E-04 5050.9893
195 -225.586191 0.246E-03 0.658351 0.177E-02 0.018136 0.402E-04 5057.3334
196 -225.586179 0.245E-03 0.658275 0.176E-02 0.018133 0.401E-04 5070.5325
197 -225.586224 0.243E-03 0.658464 0.176E-02 0.018144 0.395E-04 5090.2597
198 -225.586222 0.241E-03 0.658440 0.175E-02 0.018143 0.393E-04 5102.1593
199 -225.586208 0.241E-03 0.658347 0.174E-02 0.018141 0.392E-04 5107.3554
200 -225.586222 0.240E-03 0.658415 0.174E-02 0.018144 0.391E-04 5113.5705
201 -225.586257 0.241E-03 0.658582 0.174E-02 0.018151 0.395E-04 5132.8023
202 -225.586252 0.240E-03 0.658609 0.173E-02 0.018149 0.394E-04 5136.2093
203 -225.586283 0.241E-03 0.658775 0.173E-02 0.018155 0.396E-04 5156.4543
204 -225.586281 0.239E-03 0.658746 0.172E-02 0.018155 0.394E-04 5165.4002
205 -225.586285 0.238E-03 0.658724 0.171E-02 0.018156 0.392E-04 5169.5526
206 -225.586298 0.238E-03 0.658818 0.171E-02 0.018158 0.391E-04 5178.6503
207 -225.586332 0.239E-03 0.659036 0.171E-02 0.018163 0.392E-04 5205.5844
208 -225.586337 0.238E-03 0.659128 0.170E-02 0.018163 0.390E-04 5218.2191
209 -225.586335 0.237E-03 0.659084 0.170E-02 0.018163 0.389E-04 5226.8406
210 -225.586350 0.236E-03 0.659170 0.169E-02 0.018166 0.388E-04 5232.2429
211 -225.586326 0.236E-03 0.658966 0.170E-02 0.018163 0.387E-04 5235.6748
212 -225.586349 0.236E-03 0.659107 0.169E-02 0.018167 0.387E-04 5245.5086
213 -225.586353 0.232E-03 0.659249 0.166E-02 0.018163 0.380E-04 5259.4940
214 -225.586336 0.231E-03 0.659092 0.166E-02 0.018162 0.379E-04 5271.7508
215 -225.586333 0.230E-03 0.659066 0.166E-02 0.018161 0.377E-04 5295.4071
216 -225.586335 0.229E-03 0.659118 0.165E-02 0.018161 0.375E-04 5309.4158
217 -225.586347 0.229E-03 0.659205 0.164E-02 0.018163 0.374E-04 5318.1702
218 -225.586354 0.228E-03 0.659239 0.164E-02 0.018164 0.373E-04 5342.2553
219 -225.586346 0.227E-03 0.659165 0.163E-02 0.018163 0.371E-04 5347.0604
220 -225.586366 0.227E-03 0.659377 0.164E-02 0.018165 0.370E-04 5355.3498
221 -225.586356 0.226E-03 0.659336 0.163E-02 0.018163 0.369E-04 5379.4563
222 -225.586338 0.225E-03 0.659227 0.163E-02 0.018160 0.369E-04 5385.3505
223 -225.586321 0.225E-03 0.659107 0.162E-02 0.018157 0.368E-04 5394.3521
224 -225.586320 0.224E-03 0.659084 0.162E-02 0.018157 0.366E-04 5412.0873
226 -225.586304 0.223E-03 0.658966 0.162E-02 0.018155 0.364E-04 5426.3401
227 -225.586303 0.223E-03 0.659000 0.161E-02 0.018154 0.363E-04 5440.7806
228 -225.586298 0.222E-03 0.658913 0.161E-02 0.018155 0.361E-04 5460.2077
229 -225.586298 0.221E-03 0.658924 0.160E-02 0.018154 0.360E-04 5486.0025
230 -225.586347 0.225E-03 0.659327 0.164E-02 0.018160 0.363E-04 5495.4514
231 -225.586372 0.225E-03 0.659532 0.165E-02 0.018163 0.362E-04 5515.6706
232 -225.586366 0.225E-03 0.659554 0.164E-02 0.018161 0.362E-04 5528.9816
234 -225.586342 0.225E-03 0.659449 0.164E-02 0.018156 0.362E-04 5543.3874
235 -225.586347 0.221E-03 0.659418 0.162E-02 0.018159 0.353E-04 5554.9661
236 -225.586335 0.220E-03 0.659301 0.162E-02 0.018158 0.352E-04 5562.4217
237 -225.586328 0.220E-03 0.659229 0.162E-02 0.018157 0.351E-04 5574.1424
238 -225.586345 0.219E-03 0.659316 0.161E-02 0.018160 0.351E-04 5575.9185
239 -225.586355 0.219E-03 0.659370 0.161E-02 0.018162 0.350E-04 5582.9192
240 -225.586356 0.218E-03 0.659345 0.160E-02 0.018163 0.348E-04 5590.9590
241 -225.586362 0.217E-03 0.659419 0.159E-02 0.018163 0.347E-04 5601.5827
242 -225.586371 0.216E-03 0.659516 0.159E-02 0.018164 0.345E-04 5616.3667
244 -225.586357 0.215E-03 0.659371 0.158E-02 0.018162 0.343E-04 5640.3853
245 -225.586354 0.214E-03 0.659298 0.158E-02 0.018163 0.341E-04 5649.5321
246 -225.586357 0.213E-03 0.659343 0.157E-02 0.018163 0.340E-04 5652.8327
247 -225.586348 0.212E-03 0.659244 0.157E-02 0.018162 0.339E-04 5663.2569
248 -225.586321 0.213E-03 0.659045 0.157E-02 0.018159 0.339E-04 5679.5819
250 -225.586332 0.212E-03 0.659078 0.156E-02 0.018161 0.337E-04 5692.2852
251 -225.586326 0.211E-03 0.659050 0.156E-02 0.018160 0.336E-04 5713.0207
252 -225.586342 0.211E-03 0.659157 0.155E-02 0.018163 0.335E-04 5718.9927
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.816262246850588E-002
-------
.. >>>>> [ RES MEM : 7.474884 GB ] [ VIRT MEM : 19.868935 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8756.341156 s ] [ CPU TIME: 1102719.169758 s ] <<<<< ..
* Number of generators 2621432
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.474884 GB ] [ VIRT MEM : 19.868935 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8756.426810 s ] [ CPU TIME: 1102727.138446 s ] <<<<< ..
* Number of selectors 2621432
* pt2_n_tasks_max 263
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8613764483210739
Summary at N_det = 2621440
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.48061342
# PT2 -0.10572890 0.00021070
# rPT2 -0.10384284 0.00020695
#
# E+PT2 -225.58634232 0.00021070
# E+rPT2 -225.58445626 0.00020695
# ============ =============================
N_det = 2621440
N_states = 1
* State 1
< S^2 > = 2.534550144172624E-003
E = -225.480613421200
Variance = 0.659157114729525 +/- 1.554376229722002E-003
PT norm = 0.134768774085490 +/- 1.244591561166352E-004
PT2 = -0.105728898317953 +/- 2.107043391467267E-004
rPT2 = -0.103842840018637 +/- 2.069456631946281E-004
E+PT2 = -225.586342319518 +/- 2.107043391467267E-004
E+rPT2 = -225.584456261219 +/- 2.069456631946281E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349571213
Ven = -852.959256790904
Vee = 238.810947031214
Vecp = 0.000000000000000E+000
T = 225.163346767277
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1093 -225.60556441
-0.1142 -225.62249099
-0.1278 -225.61622859
-0.1628 -225.60908336
-0.2137 -225.60712327
-0.2718 -225.60626291
-0.3300 -225.60581529
=========== ===================
* Number of unique alpha determinants 297488
* Number of unique beta determinants 297484
.. >>>>> [ RES MEM : 4.463615 GB ] [ VIRT MEM : 17.080379 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8791.964184 s ] [ CPU TIME: 1106681.704656 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 5242880
* Number of threads for diagonalization 128
* Memory(Gb) 8.905388448387384
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -225.4806134212 0.002535 0.143E-02
1 -225.4871056842 0.003040 0.148E-03
2 -225.4872418903 0.003099 0.101E-04
3 -225.4872686930 0.003175 0.141E-05
4 -225.4872721951 0.003189 0.186E-06
5 -225.4872726505 0.003184 0.226E-07
6 -225.4872727040 0.003182 0.291E-08
7 -225.4872727114 0.003182 0.444E-09
8 -225.4872727125 0.003182 0.552E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 9.792221 GB ] [ VIRT MEM : 24.484097 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9048.062334 s ] [ CPU TIME: 1136581.917079 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.792175 GB ] [ VIRT MEM : 17.437206 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9048.455579 s ] [ CPU TIME: 1136593.426831 s ] <<<<< ..
* Energy of state 1 -225.4872727125408
* S^2 of state 1 0.3181960413529611E-02
* Saved determinants 5242880
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 4.352589 GB ] [ VIRT MEM : 16.965191 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9079.770281 s ] [ CPU TIME: 1136935.694169 s ] <<<<< ..
* Number of generators 5242875
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.073689 GB ] [ VIRT MEM : 16.337505 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9081.353402 s ] [ CPU TIME: 1137070.357911 s ] <<<<< ..
* Number of selectors 5242875
* pt2_n_tasks_max 525
* PT2 Energy denominator -225.4872727125408
.. >>>>> [ RES MEM : 4.821377 GB ] [ VIRT MEM : 17.019951 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9083.166233 s ] [ CPU TIME: 1137289.897035 s ] <<<<< ..
* Number of generators 5242875
* Number of comb teeth 100
.. >>>>> [ RES MEM : 4.860325 GB ] [ VIRT MEM : 17.062923 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9083.267656 s ] [ CPU TIME: 1137289.998288 s ] <<<<< ..
* Number of selectors 5242875
* pt2_n_tasks_max 525
* Number of tasks 7290618
* Number of fragmented tasks 56553
* Number of threads for PT2 128
* Memory (Gb) 32.65035684872419
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -225.585610 0.296E-02 0.616112 0.162E-01 0.016747 0.594E-03 562.5982
4 -225.585924 0.201E-02 0.621146 0.122E-01 0.016713 0.400E-03 719.0916
5 -225.586730 0.174E-02 0.626548 0.108E-01 0.016855 0.339E-03 873.2300
6 -225.586675 0.143E-02 0.627298 0.901E-02 0.016809 0.279E-03 1029.3601
7 -225.586748 0.120E-02 0.627531 0.755E-02 0.016848 0.237E-03 1172.4537
8 -225.587614 0.137E-02 0.633605 0.924E-02 0.016971 0.240E-03 1320.9025
9 -225.589064 0.192E-02 0.646030 0.152E-01 0.017149 0.280E-03 1477.4069
10 -225.588906 0.171E-02 0.644920 0.136E-01 0.017125 0.246E-03 1504.1234
11 -225.588802 0.154E-02 0.644097 0.123E-01 0.017133 0.222E-03 1606.6404
12 -225.588532 0.143E-02 0.642170 0.114E-01 0.017089 0.207E-03 1742.8020
13 -225.588319 0.133E-02 0.640892 0.105E-01 0.017044 0.195E-03 1856.1860
14 -225.588603 0.126E-02 0.643270 0.100E-01 0.017081 0.184E-03 1994.9304
15 -225.588532 0.118E-02 0.642658 0.933E-02 0.017076 0.172E-03 2115.9847
16 -225.588688 0.111E-02 0.644733 0.896E-02 0.017079 0.160E-03 2137.1656
17 -225.589190 0.117E-02 0.647718 0.905E-02 0.017162 0.172E-03 2215.5846
18 -225.589265 0.110E-02 0.647914 0.852E-02 0.017179 0.163E-03 2341.9694
19 -225.588834 0.113E-02 0.644715 0.868E-02 0.017113 0.168E-03 2466.8008
20 -225.588929 0.108E-02 0.645006 0.824E-02 0.017135 0.161E-03 2601.8102
21 -225.588815 0.103E-02 0.644204 0.787E-02 0.017115 0.154E-03 2640.7751
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23 -225.588319 0.986E-03 0.640975 0.746E-02 0.017027 0.149E-03 2843.0549
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223 -225.588277 0.268E-03 0.639753 0.197E-02 0.017037 0.424E-04 12741.1484
224 -225.588273 0.267E-03 0.639743 0.196E-02 0.017035 0.423E-04 12771.5601
225 -225.588314 0.269E-03 0.639968 0.196E-02 0.017043 0.428E-04 12777.0620
226 -225.588342 0.269E-03 0.640141 0.196E-02 0.017048 0.429E-04 12811.5942
227 -225.588324 0.268E-03 0.640019 0.196E-02 0.017045 0.428E-04 12842.8107
228 -225.588318 0.267E-03 0.640011 0.195E-02 0.017044 0.426E-04 12891.0030
229 -225.588333 0.266E-03 0.640102 0.194E-02 0.017047 0.425E-04 12927.5859
230 -225.588327 0.265E-03 0.640056 0.193E-02 0.017046 0.423E-04 12951.5775
231 -225.588351 0.262E-03 0.640367 0.191E-02 0.017045 0.417E-04 12990.9932
232 -225.588335 0.261E-03 0.640276 0.191E-02 0.017042 0.416E-04 13033.0015
233 -225.588302 0.262E-03 0.639983 0.192E-02 0.017038 0.416E-04 13038.7809
234 -225.588302 0.261E-03 0.640003 0.191E-02 0.017038 0.414E-04 13076.1368
235 -225.588301 0.260E-03 0.640002 0.191E-02 0.017037 0.412E-04 13100.5309
236 -225.588296 0.259E-03 0.639922 0.190E-02 0.017038 0.411E-04 13122.2668
237 -225.588290 0.258E-03 0.639881 0.189E-02 0.017036 0.409E-04 13144.3393
239 -225.588317 0.257E-03 0.640063 0.188E-02 0.017041 0.407E-04 13169.0489
240 -225.588306 0.256E-03 0.639976 0.188E-02 0.017039 0.406E-04 13187.2269
241 -225.588294 0.255E-03 0.639885 0.187E-02 0.017038 0.404E-04 13207.9257
242 -225.588264 0.256E-03 0.639657 0.188E-02 0.017033 0.405E-04 13235.6228
243 -225.588279 0.255E-03 0.639775 0.187E-02 0.017035 0.404E-04 13246.2799
244 -225.588245 0.256E-03 0.639550 0.188E-02 0.017030 0.406E-04 13292.9498
245 -225.588237 0.255E-03 0.639500 0.187E-02 0.017028 0.404E-04 13315.0935
246 -225.588261 0.256E-03 0.639759 0.188E-02 0.017030 0.403E-04 13323.4959
247 -225.588236 0.256E-03 0.639546 0.189E-02 0.017028 0.402E-04 13350.6072
248 -225.588220 0.255E-03 0.639438 0.188E-02 0.017025 0.401E-04 13389.6595
249 -225.588214 0.254E-03 0.639386 0.187E-02 0.017024 0.400E-04 13393.5120
250 -225.588201 0.254E-03 0.639344 0.187E-02 0.017021 0.399E-04 13421.9494
251 -225.588188 0.253E-03 0.639267 0.186E-02 0.017019 0.398E-04 13466.2864
252 -225.588212 0.253E-03 0.639446 0.186E-02 0.017023 0.398E-04 13485.7320
253 -225.588209 0.252E-03 0.639448 0.186E-02 0.017021 0.397E-04 13514.2125
254 -225.588211 0.251E-03 0.639453 0.185E-02 0.017022 0.395E-04 13536.5153
255 -225.588194 0.245E-03 0.639412 0.180E-02 0.017018 0.385E-04 13561.6856
256 -225.588203 0.244E-03 0.639462 0.179E-02 0.017019 0.384E-04 13594.5578
257 -225.588206 0.243E-03 0.639461 0.179E-02 0.017020 0.383E-04 13622.5110
258 -225.588214 0.242E-03 0.639496 0.178E-02 0.017022 0.382E-04 13662.4853
259 -225.588219 0.241E-03 0.639475 0.177E-02 0.017024 0.381E-04 13688.5894
260 -225.588193 0.242E-03 0.639283 0.178E-02 0.017020 0.381E-04 13734.5434
261 -225.588183 0.241E-03 0.639239 0.177E-02 0.017018 0.380E-04 13747.8743
262 -225.588177 0.240E-03 0.639180 0.177E-02 0.017017 0.379E-04 13761.2058
263 -225.588171 0.240E-03 0.639106 0.176E-02 0.017017 0.377E-04 13801.0020
264 -225.588152 0.239E-03 0.638960 0.176E-02 0.017015 0.377E-04 13845.0146
265 -225.588134 0.239E-03 0.638833 0.176E-02 0.017012 0.376E-04 13863.8941
266 -225.588127 0.238E-03 0.638791 0.175E-02 0.017011 0.375E-04 13904.4741
267 -225.588112 0.238E-03 0.638696 0.175E-02 0.017008 0.374E-04 13922.0782
268 -225.588107 0.237E-03 0.638712 0.174E-02 0.017007 0.373E-04 13943.0547
269 -225.588103 0.236E-03 0.638688 0.173E-02 0.017006 0.372E-04 13964.5321
270 -225.588096 0.236E-03 0.638651 0.173E-02 0.017004 0.371E-04 13991.1942
271 -225.588095 0.235E-03 0.638628 0.172E-02 0.017004 0.370E-04 14015.2532
272 -225.588077 0.234E-03 0.638523 0.172E-02 0.017001 0.369E-04 14052.2722
273 -225.588076 0.234E-03 0.638523 0.171E-02 0.017001 0.368E-04 14063.5967
274 -225.588098 0.234E-03 0.638661 0.171E-02 0.017005 0.369E-04 14069.4116
275 -225.588100 0.233E-03 0.638682 0.171E-02 0.017005 0.367E-04 14108.6154
276 -225.588103 0.232E-03 0.638670 0.170E-02 0.017006 0.366E-04 14133.7792
277 -225.588092 0.231E-03 0.638582 0.170E-02 0.017004 0.365E-04 14161.4270
278 -225.588091 0.231E-03 0.638546 0.169E-02 0.017005 0.364E-04 14183.8156
279 -225.588061 0.229E-03 0.638418 0.168E-02 0.016999 0.361E-04 14205.2342
280 -225.588069 0.228E-03 0.638484 0.167E-02 0.017000 0.360E-04 14231.7519
281 -225.588075 0.227E-03 0.638461 0.167E-02 0.017003 0.359E-04 14262.0467
282 -225.588080 0.226E-03 0.638477 0.166E-02 0.017003 0.358E-04 14276.5701
283 -225.588086 0.226E-03 0.638518 0.165E-02 0.017005 0.357E-04 14289.9628
284 -225.588103 0.226E-03 0.638634 0.165E-02 0.017007 0.356E-04 14321.7997
285 -225.588107 0.225E-03 0.638660 0.165E-02 0.017008 0.355E-04 14337.5376
286 -225.588092 0.225E-03 0.638527 0.165E-02 0.017006 0.355E-04 14352.1289
287 -225.588074 0.224E-03 0.638417 0.164E-02 0.017003 0.354E-04 14377.1566
288 -225.588082 0.224E-03 0.638424 0.164E-02 0.017005 0.354E-04 14402.9233
289 -225.588077 0.223E-03 0.638411 0.163E-02 0.017004 0.353E-04 14426.2962
290 -225.588067 0.223E-03 0.638356 0.163E-02 0.017002 0.352E-04 14452.2014
291 -225.588043 0.223E-03 0.638135 0.164E-02 0.017000 0.352E-04 14465.4047
292 -225.588038 0.222E-03 0.638073 0.163E-02 0.017000 0.351E-04 14492.6063
293 -225.588040 0.222E-03 0.638067 0.163E-02 0.017001 0.350E-04 14525.9738
294 -225.588029 0.221E-03 0.637997 0.162E-02 0.016998 0.349E-04 14562.6627
295 -225.588023 0.220E-03 0.637939 0.162E-02 0.016998 0.348E-04 14565.4571
296 -225.588026 0.220E-03 0.638012 0.162E-02 0.016997 0.347E-04 14587.7030
297 -225.588022 0.219E-03 0.638042 0.161E-02 0.016995 0.346E-04 14617.3945
298 -225.588025 0.218E-03 0.638079 0.160E-02 0.016995 0.345E-04 14641.3386
299 -225.588028 0.218E-03 0.638157 0.160E-02 0.016995 0.344E-04 14666.6366
300 -225.588061 0.219E-03 0.638410 0.162E-02 0.016999 0.345E-04 14690.3343
301 -225.588062 0.219E-03 0.638432 0.161E-02 0.016999 0.344E-04 14696.9730
302 -225.588029 0.212E-03 0.638201 0.157E-02 0.016994 0.334E-04 14724.4881
303 -225.588038 0.212E-03 0.638282 0.157E-02 0.016995 0.333E-04 14743.4587
304 -225.588039 0.211E-03 0.638320 0.156E-02 0.016995 0.332E-04 14758.5385
305 -225.588022 0.211E-03 0.638208 0.156E-02 0.016992 0.332E-04 14773.2276
306 -225.588024 0.210E-03 0.638199 0.156E-02 0.016993 0.331E-04 14805.1325
307 -225.588029 0.210E-03 0.638227 0.155E-02 0.016994 0.330E-04 14838.9518
308 -225.588058 0.211E-03 0.638414 0.156E-02 0.016998 0.332E-04 14863.7458
309 -225.588040 0.211E-03 0.638279 0.156E-02 0.016996 0.332E-04 14871.6964
310 -225.588044 0.210E-03 0.638269 0.155E-02 0.016997 0.331E-04 14900.3755
311 -225.588058 0.210E-03 0.638376 0.155E-02 0.016999 0.330E-04 14928.7549
312 -225.588073 0.210E-03 0.638470 0.155E-02 0.017001 0.330E-04 14959.9841
313 -225.588078 0.209E-03 0.638485 0.155E-02 0.017002 0.329E-04 14977.2420
314 -225.588071 0.209E-03 0.638436 0.154E-02 0.017001 0.328E-04 14997.1111
315 -225.588066 0.208E-03 0.638422 0.154E-02 0.016999 0.328E-04 15004.9391
316 -225.588076 0.208E-03 0.638435 0.153E-02 0.017002 0.328E-04 15033.2746
317 -225.588062 0.208E-03 0.638334 0.153E-02 0.017000 0.328E-04 15061.5829
318 -225.588045 0.208E-03 0.638216 0.153E-02 0.016997 0.328E-04 15079.4757
319 -225.588056 0.207E-03 0.638262 0.153E-02 0.017000 0.328E-04 15103.6354
320 -225.588069 0.207E-03 0.638332 0.152E-02 0.017002 0.327E-04 15124.2502
321 -225.588082 0.207E-03 0.638479 0.153E-02 0.017003 0.326E-04 15129.4645
322 -225.588092 0.207E-03 0.638600 0.153E-02 0.017003 0.325E-04 15161.2979
323 -225.588079 0.206E-03 0.638526 0.152E-02 0.017001 0.325E-04 15180.5200
324 -225.588081 0.206E-03 0.638527 0.152E-02 0.017001 0.324E-04 15192.4633
325 -225.588075 0.205E-03 0.638451 0.152E-02 0.017001 0.324E-04 15219.3402
326 -225.588086 0.205E-03 0.638527 0.151E-02 0.017003 0.323E-04 15223.4223
327 -225.588066 0.199E-03 0.638393 0.147E-02 0.017000 0.315E-04 15243.2135
328 -225.588054 0.199E-03 0.638318 0.147E-02 0.016998 0.315E-04 15257.1988
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.699819307947043E-002
-------
.. >>>>> [ RES MEM : 6.062683 GB ] [ VIRT MEM : 18.086365 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24364.450222 s ] [ CPU TIME: 3078330.730368 s ] <<<<< ..
* Number of generators 5242875
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 6.140652 GB ] [ VIRT MEM : 18.172310 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24364.573337 s ] [ CPU TIME: 3078330.853325 s ] <<<<< ..
* Number of selectors 5242875
* pt2_n_tasks_max 525
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8680491806460161
Summary at N_det = 5242880
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.48727271
# PT2 -0.10078121 0.00019892
# rPT2 -0.09909675 0.00019560
#
# E+PT2 -225.58805393 0.00019892
# E+rPT2 -225.58636946 0.00019560
# ============ =============================
N_det = 5242880
N_states = 1
* State 1
< S^2 > = 3.181960413529611E-003
E = -225.487272712541
Variance = 0.638317790708173 +/- 1.471838694816744E-003
PT norm = 0.130377118695998 +/- 1.207669694153300E-004
PT2 = -0.100781213026596 +/- 1.989200096575150E-004
rPT2 = -9.909674738106550E-002 +/- 1.955952439356703E-004
E+PT2 = -225.588053925567 +/- 1.989200096575150E-004
E+rPT2 = -225.586369459922 +/- 1.955952439356703E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349571213
Ven = -852.973054944993
Vee = 238.800100030315
Vecp = 0.000000000000000E+000
T = 225.181332630925
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1038 -225.62631638
-0.1093 -225.61536308
-0.1142 -225.62188919
-0.1278 -225.61746342
-0.1628 -225.61042063
-0.2137 -225.60804013
-0.2718 -225.60698775
=========== ===================
* Number of unique alpha determinants 471763
* Number of unique beta determinants 471728
.. >>>>> [ RES MEM : 7.153244 GB ] [ VIRT MEM : 20.021313 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24481.718204 s ] [ CPU TIME: 3091677.956775 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 10485760
* Number of threads for diagonalization 128
* Memory(Gb) 17.16389642655849
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -225.4872727125 0.003182 0.150E-02
1 -225.4943896344 0.003738 0.120E-03
2 -225.4945154588 0.003791 0.679E-05
3 -225.4945368709 0.003875 0.139E-05
4 -225.4945399398 0.003897 0.188E-06
5 -225.4945404062 0.003893 0.263E-07
6 -225.4945404693 0.003891 0.381E-08
7 -225.4945404783 0.003890 0.539E-09
8 -225.4945404796 0.003890 0.782E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 17.090351 GB ] [ VIRT MEM : 34.025600 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25452.598535 s ] [ CPU TIME: 3203254.175263 s ] <<<<< ..
.. >>>>> [ RES MEM : 7.012169 GB ] [ VIRT MEM : 19.845894 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25453.439880 s ] [ CPU TIME: 3203263.285598 s ] <<<<< ..
* Energy of state 1 -225.4945404795514
* S^2 of state 1 0.3890151703232728E-02
* Saved determinants 10485760
.. >>>>> [ RES MEM : 7.002686 GB ] [ VIRT MEM : 19.845894 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25517.203026 s ] [ CPU TIME: 3203819.977633 s ] <<<<< ..
* Number of generators 10485746
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 6.602383 GB ] [ VIRT MEM : 18.789288 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25520.638786 s ] [ CPU TIME: 3204050.973566 s ] <<<<< ..
* Number of selectors 10485746
* pt2_n_tasks_max 638
* PT2 Energy denominator -225.4945404795514
.. >>>>> [ RES MEM : 7.408169 GB ] [ VIRT MEM : 19.627007 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25525.058327 s ] [ CPU TIME: 3204518.503253 s ] <<<<< ..
* Number of generators 10485746
* Number of comb teeth 100
.. >>>>> [ RES MEM : 7.408169 GB ] [ VIRT MEM : 19.627007 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25525.285759 s ] [ CPU TIME: 3204518.730515 s ] <<<<< ..
* Number of selectors 10485746
* pt2_n_tasks_max 638
* Number of tasks 12862104
* Number of fragmented tasks 57382
* Number of threads for PT2 128
* Memory (Gb) 32.44828019075096
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -225.588204 0.149E-02 0.602266 0.911E-02 0.015537 0.322E-03 352.1506
4 -225.588443 0.103E-02 0.603105 0.618E-02 0.015575 0.220E-03 413.1478
5 -225.588495 0.755E-03 0.606136 0.569E-02 0.015517 0.171E-03 459.4709
6 -225.589558 0.127E-02 0.613521 0.901E-02 0.015656 0.200E-03 502.9097
7 -225.589140 0.115E-02 0.611225 0.792E-02 0.015582 0.184E-03 548.8293
8 -225.588917 0.102E-02 0.611039 0.683E-02 0.015524 0.170E-03 594.9251
9 -225.589553 0.111E-02 0.615304 0.744E-02 0.015618 0.178E-03 639.3653
10 -225.590105 0.115E-02 0.619316 0.773E-02 0.015693 0.181E-03 659.0720
11 -225.590096 0.104E-02 0.619910 0.700E-02 0.015683 0.163E-03 683.2137
12 -225.590523 0.104E-02 0.621880 0.668E-02 0.015775 0.176E-03 721.8996
13 -225.590290 0.984E-03 0.620144 0.639E-02 0.015743 0.165E-03 764.7423
14 -225.590118 0.926E-03 0.619701 0.592E-02 0.015699 0.159E-03 807.5342
15 -225.590130 0.861E-03 0.619082 0.554E-02 0.015719 0.149E-03 842.7044
16 -225.590298 0.833E-03 0.620843 0.555E-02 0.015732 0.141E-03 850.8051
17 -225.590385 0.786E-03 0.622367 0.543E-02 0.015727 0.133E-03 866.2718
18 -225.590204 0.763E-03 0.621462 0.520E-02 0.015696 0.129E-03 915.7682
19 -225.590171 0.722E-03 0.620724 0.497E-02 0.015701 0.122E-03 939.8899
20 -225.590191 0.696E-03 0.621147 0.480E-02 0.015699 0.117E-03 986.5242
21 -225.589834 0.754E-03 0.618590 0.525E-02 0.015643 0.125E-03 995.2627
22 -225.590103 0.769E-03 0.620976 0.555E-02 0.015673 0.123E-03 1021.4461
23 -225.589973 0.746E-03 0.620525 0.532E-02 0.015640 0.122E-03 1055.6642
24 -225.589762 0.745E-03 0.618406 0.553E-02 0.015625 0.118E-03 1077.4419
25 -225.589811 0.716E-03 0.618422 0.530E-02 0.015638 0.114E-03 1110.6820
26 -225.589876 0.691E-03 0.618859 0.511E-02 0.015649 0.110E-03 1119.2342
27 -225.589914 0.665E-03 0.618536 0.492E-02 0.015668 0.107E-03 1152.3765
28 -225.590211 0.708E-03 0.619943 0.495E-02 0.015725 0.119E-03 1218.5031
29 -225.590140 0.696E-03 0.619431 0.487E-02 0.015717 0.116E-03 1232.8561
30 -225.590176 0.673E-03 0.619517 0.471E-02 0.015727 0.112E-03 1268.6042
31 -225.590237 0.654E-03 0.619687 0.455E-02 0.015741 0.110E-03 1287.1049
32 -225.590188 0.635E-03 0.619168 0.444E-02 0.015736 0.106E-03 1323.2262
33 -225.590135 0.618E-03 0.618549 0.435E-02 0.015735 0.103E-03 1355.7010
34 -225.590138 0.599E-03 0.618661 0.422E-02 0.015734 0.997E-04 1391.8910
35 -225.590138 0.581E-03 0.619002 0.411E-02 0.015726 0.971E-04 1400.6686
36 -225.590204 0.569E-03 0.619724 0.406E-02 0.015730 0.945E-04 1452.7682
39 -225.590262 0.534E-03 0.619333 0.379E-02 0.015757 0.895E-04 1477.6009
40 -225.590222 0.522E-03 0.619014 0.371E-02 0.015755 0.873E-04 1507.6201
41 -225.590257 0.510E-03 0.619125 0.362E-02 0.015762 0.854E-04 1533.6704
42 -225.590136 0.512E-03 0.618063 0.369E-02 0.015748 0.845E-04 1571.7700
43 -225.589968 0.528E-03 0.617199 0.371E-02 0.015717 0.882E-04 1622.3278
45 -225.589979 0.517E-03 0.617277 0.370E-02 0.015722 0.852E-04 1633.3151
46 -225.589942 0.507E-03 0.616982 0.363E-02 0.015717 0.835E-04 1649.1702
47 -225.589831 0.508E-03 0.616270 0.362E-02 0.015699 0.836E-04 1674.3204
48 -225.589979 0.511E-03 0.617541 0.365E-02 0.015712 0.830E-04 1687.8384
49 -225.589885 0.509E-03 0.616825 0.365E-02 0.015699 0.824E-04 1705.2708
50 -225.589949 0.503E-03 0.617343 0.361E-02 0.015707 0.811E-04 1738.8537
51 -225.590041 0.502E-03 0.617795 0.357E-02 0.015727 0.819E-04 1768.1672
52 -225.590010 0.493E-03 0.617600 0.351E-02 0.015722 0.804E-04 1809.4162
53 -225.589966 0.486E-03 0.617209 0.346E-02 0.015717 0.791E-04 1814.0128
54 -225.589890 0.483E-03 0.616653 0.344E-02 0.015706 0.784E-04 1817.0634
55 -225.589802 0.482E-03 0.615857 0.347E-02 0.015696 0.776E-04 1841.6873
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297 -225.589403 0.218E-03 0.611953 0.157E-02 0.015677 0.344E-04 4762.7642
298 -225.589419 0.218E-03 0.612094 0.157E-02 0.015678 0.343E-04 4783.7956
300 -225.589396 0.217E-03 0.611923 0.157E-02 0.015676 0.342E-04 4788.3338
301 -225.589400 0.216E-03 0.611945 0.156E-02 0.015676 0.341E-04 4789.4270
302 -225.589404 0.216E-03 0.611984 0.156E-02 0.015676 0.340E-04 4808.0740
303 -225.589411 0.215E-03 0.611985 0.155E-02 0.015679 0.339E-04 4809.6714
304 -225.589418 0.214E-03 0.612087 0.155E-02 0.015679 0.338E-04 4811.0086
305 -225.589418 0.214E-03 0.612098 0.154E-02 0.015678 0.337E-04 4818.5180
306 -225.589420 0.213E-03 0.612119 0.154E-02 0.015679 0.336E-04 4829.2061
307 -225.589442 0.212E-03 0.612260 0.153E-02 0.015682 0.337E-04 4851.3741
308 -225.589444 0.212E-03 0.612290 0.153E-02 0.015682 0.336E-04 4853.1592
309 -225.589471 0.213E-03 0.612540 0.154E-02 0.015684 0.335E-04 4865.1436
310 -225.589467 0.212E-03 0.612492 0.154E-02 0.015684 0.334E-04 4870.5052
312 -225.589455 0.211E-03 0.612377 0.153E-02 0.015682 0.332E-04 4875.4732
313 -225.589461 0.210E-03 0.612417 0.153E-02 0.015683 0.331E-04 4881.9272
314 -225.589457 0.210E-03 0.612396 0.152E-02 0.015682 0.330E-04 4888.1150
316 -225.589433 0.210E-03 0.612201 0.152E-02 0.015679 0.330E-04 4903.6818
317 -225.589442 0.209E-03 0.612227 0.152E-02 0.015681 0.329E-04 4910.5555
318 -225.589434 0.209E-03 0.612117 0.152E-02 0.015682 0.328E-04 4926.1750
320 -225.589434 0.207E-03 0.612155 0.151E-02 0.015681 0.327E-04 4933.8799
322 -225.589415 0.206E-03 0.612038 0.150E-02 0.015677 0.325E-04 4946.3132
324 -225.589405 0.205E-03 0.611992 0.149E-02 0.015676 0.324E-04 4952.1518
325 -225.589411 0.205E-03 0.612021 0.149E-02 0.015677 0.323E-04 4957.1281
327 -225.589422 0.204E-03 0.612203 0.149E-02 0.015677 0.322E-04 4962.6938
328 -225.589421 0.204E-03 0.612245 0.148E-02 0.015675 0.321E-04 4981.8765
329 -225.589420 0.203E-03 0.612229 0.148E-02 0.015675 0.320E-04 4984.9088
330 -225.589414 0.202E-03 0.612195 0.148E-02 0.015674 0.319E-04 4987.1037
331 -225.589408 0.200E-03 0.612119 0.145E-02 0.015674 0.316E-04 4996.4275
332 -225.589406 0.199E-03 0.612082 0.145E-02 0.015674 0.315E-04 5005.3754
333 -225.589427 0.200E-03 0.612226 0.145E-02 0.015678 0.316E-04 5044.1943
341 -225.589438 0.196E-03 0.612195 0.142E-02 0.015682 0.311E-04 5066.8897
346 -225.589410 0.194E-03 0.611949 0.141E-02 0.015678 0.307E-04 5074.3172
347 -225.589405 0.193E-03 0.611924 0.140E-02 0.015677 0.307E-04 5087.5181
348 -225.589402 0.193E-03 0.611926 0.140E-02 0.015676 0.306E-04 5107.8515
349 -225.589408 0.192E-03 0.611956 0.140E-02 0.015677 0.305E-04 5113.5581
351 -225.589392 0.192E-03 0.611864 0.139E-02 0.015674 0.304E-04 5115.1836
352 -225.589390 0.191E-03 0.611852 0.139E-02 0.015674 0.303E-04 5128.9797
354 -225.589380 0.187E-03 0.611794 0.136E-02 0.015672 0.299E-04 5139.2512
355 -225.589371 0.187E-03 0.611733 0.135E-02 0.015671 0.298E-04 5161.5458
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.567281218318152E-002
-------
.. >>>>> [ RES MEM : 8.858276 GB ] [ VIRT MEM : 20.882725 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30724.169631 s ] [ CPU TIME: 3810069.955157 s ] <<<<< ..
* Number of generators 10485746
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 8.801743 GB ] [ VIRT MEM : 20.826061 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30724.435411 s ] [ CPU TIME: 3810070.220713 s ] <<<<< ..
* Number of selectors 10485746
* pt2_n_tasks_max 638
Using 1/c_max^2 weight in selection
# Total weight 1.000000
Summary at N_det = 10485760
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.49454048
# PT2 -0.09483803 0.00018528
# rPT2 -0.09337459 0.00018242
#
# E+PT2 -225.58937851 0.00018528
# E+rPT2 -225.58791507 0.00018242
# ============ =============================
N_det = 10485760
N_states = 1
* State 1
< S^2 > = 3.890151703232728E-003
E = -225.494540479551
Variance = 0.611721786772168 +/- 1.340607157611730E-003
PT norm = 0.125191102651832 +/- 1.180975569259703E-004
PT2 = -9.483802865287433E-002 +/- 1.852830583927239E-004
rPT2 = -9.337458629912586E-002 +/- 1.824239619001510E-004
E+PT2 = -225.589378508204 +/- 1.852830583927239E-004
E+rPT2 = -225.587915065850 +/- 1.824239619001510E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349571213
Ven = -852.985995821380
Vee = 238.786735060273
Vecp = 0.000000000000000E+000
T = 225.200370710343
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0991 -225.61313636
-0.1038 -225.61868009
-0.1093 -225.61561264
-0.1142 -225.61960418
-0.1278 -225.61737252
-0.1628 -225.61131470
-0.2137 -225.60874979
=========== ===================
Wall time: 8:32:20
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