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Ec/output/thiophene_opt.fci.out
Anthony Scemama 7ef7e80094 Outputs
2021-07-30 11:29:51 +02:00

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~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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 thiophene_opt
as a single-node job before re-submitting the current job.
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Date: 19/06/2021 04:27:00
===============
Quantum Package
===============
Git Commit: Merge branch 'master' into dev
Git Date : Sat Jun 19 00:36:08 2021 +0200
Git SHA1 : 50111861f21670f8006ee5e5bece89a713b5d9b6
EZFIO Dir : thiophene_opt
Task server running : tcp://10.131.2.78:41279
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.015263 GB ] [ VIRT MEM : 0.202171 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.000297 s ] [ CPU TIME: 0.044474 s ] <<<<< ..
* mo_num 94
MO map initialized: 9970345
.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.018604 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.120358 s ] [ CPU TIME: 0.341283 s ] <<<<< ..
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.018948 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.124941 s ] [ CPU TIME: 0.922715 s ] <<<<< ..
* N_int 2
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.018948 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.140505 s ] [ CPU TIME: 2.899102 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.018948 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.154853 s ] [ CPU TIME: 4.718925 s ] <<<<< ..
AO map initialized : 12253725
Providing the AO integrals
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019161 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.158945 s ] [ CPU TIME: 5.237273 s ] <<<<< ..
.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.019161 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.159623 s ] [ CPU TIME: 5.326603 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.019215 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.163629 s ] [ CPU TIME: 5.814540 s ] <<<<< ..
.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.019215 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.164440 s ] [ CPU TIME: 5.918151 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.019276 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.169199 s ] [ CPU TIME: 6.466765 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.019337 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.274539 s ] [ CPU TIME: 19.779762 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.019337 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.275944 s ] [ CPU TIME: 19.958130 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.019539 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.329605 s ] [ CPU TIME: 26.768645 s ] <<<<< ..
.. >>>>> [ IO READ: is_periodic ] <<<<< ..
.. >>>>> [ RES MEM : 0.022018 GB ] [ VIRT MEM : 8.797890 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.436498 s ] [ CPU TIME: 35.488802 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.022228 GB ] [ VIRT MEM : 8.797890 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.439201 s ] [ CPU TIME: 35.836270 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.022278 GB ] [ VIRT MEM : 8.797890 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.512089 s ] [ CPU TIME: 45.093219 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.022289 GB ] [ VIRT MEM : 8.797890 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.519437 s ] [ CPU TIME: 46.026931 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.022312 GB ] [ VIRT MEM : 8.797890 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.523278 s ] [ CPU TIME: 46.515603 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 1.234796 -0.052169
C 6.000000 0.000000 -1.234796 -0.052169
C 6.000000 0.000000 0.711065 -1.313935
C 6.000000 0.000000 -0.711065 -1.313935
S 16.000000 0.000000 0.000000 1.149641
H 1.000000 0.000000 2.270319 0.235893
H 1.000000 0.000000 -2.270319 0.235893
H 1.000000 0.000000 1.316382 -2.205444
H 1.000000 0.000000 -1.316382 -2.205444
================ ============ ============ ============ ============
Minimal interatomic distance found: 1.0748 Angstrom
Sorting the map
AO integrals provided:
Size of AO map : 75.8041572570801 MB
Number of AO integrals : 6444674
cpu time : 438.973073000000 s
wall time : 3.57976293563843 s ( x 122.626297018105 )
AO -> MO integrals transformation
---------------------------------
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.121674 GB ] [ VIRT MEM : 8.953472 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.737503 s ] [ CPU TIME: 444.085517 s ] <<<<< ..
Read mo_coef
Buffers : 28.68890 MB / core
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 0.739822 GB ] [ VIRT MEM : 11.609470 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.942750 s ] [ CPU TIME: 464.197176 s ] <<<<< ..
.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.739822 GB ] [ VIRT MEM : 11.609470 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.943889 s ] [ CPU TIME: 464.345269 s ] <<<<< ..
26.26263 % in 2.76915884017944 s 179.242015838623 MB
Molecular integrals provided:
Size of MO map 179.242015838623 MB
Number of MO integrals: 9970345
cpu time : 315.546021000000 s
wall time : 3.40113496780396 s ( x 92.7766830740451 )
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 0.662338 GB ] [ VIRT MEM : 9.511066 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.156527 s ] [ CPU TIME: 761.904820 s ] <<<<< ..
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.662338 GB ] [ VIRT MEM : 9.511066 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.250435 s ] [ CPU TIME: 773.831736 s ] <<<<< ..
* mo_label MCSCF
* Number of determinants 1
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.662338 GB ] [ VIRT MEM : 9.511066 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.348880 s ] [ CPU TIME: 784.355103 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.662338 GB ] [ VIRT MEM : 9.511066 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.349853 s ] [ CPU TIME: 784.355553 s ] <<<<< ..
* Dimension of the psi arrays 163840
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.667210 GB ] [ VIRT MEM : 9.515961 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.354687 s ] [ CPU TIME: 784.359119 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 0.668407 GB ] [ VIRT MEM : 9.515961 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.532921 s ] [ CPU TIME: 784.360338 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 0.668407 GB ] [ VIRT MEM : 9.515961 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.603109 s ] [ CPU TIME: 784.360860 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 1.392597 GB ] [ VIRT MEM : 11.403358 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.829751 s ] [ CPU TIME: 812.557997 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 1.392597 GB ] [ VIRT MEM : 11.403358 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.830485 s ] [ CPU TIME: 812.629096 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.392597 GB ] [ VIRT MEM : 11.403358 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.902457 s ] [ CPU TIME: 819.154032 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.402695 GB ] [ VIRT MEM : 11.458843 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.061094 s ] [ CPU TIME: 839.243129 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.402695 GB ] [ VIRT MEM : 11.458843 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.062173 s ] [ CPU TIME: 839.384008 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 1.403915 GB ] [ VIRT MEM : 11.458843 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.154087 s ] [ CPU TIME: 851.149694 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 1.403915 GB ] [ VIRT MEM : 11.458843 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.159586 s ] [ CPU TIME: 851.849044 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.403915 GB ] [ VIRT MEM : 11.458843 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.159863 s ] [ CPU TIME: 851.882332 s ] <<<<< ..
* Nuclear repulsion energy 202.7006506490766
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 1.404003 GB ] [ VIRT MEM : 11.458843 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.163952 s ] [ CPU TIME: 852.401195 s ] <<<<< ..
.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< ..
.. >>>>> [ RES MEM : 1.413071 GB ] [ VIRT MEM : 11.470367 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.317835 s ] [ CPU TIME: 871.947553 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.414238 GB ] [ VIRT MEM : 11.470501 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.357459 s ] [ CPU TIME: 876.974543 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.414238 GB ] [ VIRT MEM : 11.475395 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.358342 s ] [ CPU TIME: 877.087371 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 1.414238 GB ] [ VIRT MEM : 11.475395 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.359187 s ] [ CPU TIME: 877.195339 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.414238 GB ] [ VIRT MEM : 11.475395 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.359933 s ] [ CPU TIME: 877.289698 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.414238 GB ] [ VIRT MEM : 11.475395 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.360633 s ] [ CPU TIME: 877.381537 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.414238 GB ] [ VIRT MEM : 11.475395 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.361408 s ] [ CPU TIME: 877.478592 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.414238 GB ] [ VIRT MEM : 11.475395 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.362099 s ] [ CPU TIME: 877.566953 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 1.414238 GB ] [ VIRT MEM : 11.475395 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.362796 s ] [ CPU TIME: 877.657617 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 1.414238 GB ] [ VIRT MEM : 11.475395 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.376294 s ] [ CPU TIME: 879.371451 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 1.414238 GB ] [ VIRT MEM : 11.475395 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.377065 s ] [ CPU TIME: 879.469758 s ] <<<<< ..
* Target maximum memory (GB) 250
.. >>>>> [ IO READ: csf_based ] <<<<< ..
.. >>>>> [ RES MEM : 1.455650 GB ] [ VIRT MEM : 11.519367 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.408759 s ] [ CPU TIME: 883.461736 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 1.455650 GB ] [ VIRT MEM : 11.519367 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.409737 s ] [ CPU TIME: 883.586544 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.455650 GB ] [ VIRT MEM : 11.519367 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.411025 s ] [ CPU TIME: 883.750552 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.455791 GB ] [ VIRT MEM : 11.519367 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.417854 s ] [ CPU TIME: 884.617543 s ] <<<<< ..
* Energy of state 1 -551.3184383248995
* S^2 of state 1 0.000000000000000
* Saved determinants 1
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.455856 GB ] [ VIRT MEM : 11.519558 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.039654 s ] [ CPU TIME: 915.072196 s ] <<<<< ..
* Number of generators 1
* Number of comb teeth 1
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 1.455856 GB ] [ VIRT MEM : 11.519558 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.040374 s ] [ CPU TIME: 915.165622 s ] <<<<< ..
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 1.455856 GB ] [ VIRT MEM : 11.519558 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.041136 s ] [ CPU TIME: 915.262977 s ] <<<<< ..
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 1.455856 GB ] [ VIRT MEM : 11.519558 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.042068 s ] [ CPU TIME: 915.381644 s ] <<<<< ..
* Number of unique beta determinants 1
* Number of unique alpha determinants 1
.. >>>>> [ RES MEM : 1.456299 GB ] [ VIRT MEM : 11.535496 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.042685 s ] [ CPU TIME: 915.461272 s ] <<<<< ..
* Number of selectors 1
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
.. >>>>> [ RES MEM : 1.456532 GB ] [ VIRT MEM : 11.542950 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.043700 s ] [ CPU TIME: 915.590108 s ] <<<<< ..
* Number of core MOs 9
* pt2_n_tasks_max 1
* PT2 Energy denominator -551.3184383248995
* Estimated memory/thread (Gb) 0.1490116119384766E-06
* Number of active MOs 85
Active MOs:
10 11 12 13 14 15
16 17 18 19 20 21
22 23 24 25 26 27
28 29 30 31 32 33
34 35 36 37 38 39
40 41 42 43 44 45
46 47 48 49 50 51
52 53 54 55 56 57
58 59 60 61 62 63
64 65 66 67 68 69
70 71 72 73 74 75
76 77 78 79 80 81
82 83 84 85 86 87
88 89 90 91 92 93
94
* Number of virtual MOs 0
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 1.462013 GB ] [ VIRT MEM : 11.550056 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.109109 s ] [ CPU TIME: 921.893002 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.462242 GB ] [ VIRT MEM : 11.550056 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.241752 s ] [ CPU TIME: 938.870220 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.462242 GB ] [ VIRT MEM : 11.550056 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.242648 s ] [ CPU TIME: 938.987167 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.462242 GB ] [ VIRT MEM : 11.550056 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.243411 s ] [ CPU TIME: 939.084161 s ] <<<<< ..
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.462242 GB ] [ VIRT MEM : 11.550056 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.244160 s ] [ CPU TIME: 939.179850 s ] <<<<< ..
Overlap of perturbed states:
0.434087804673239
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio -0.4387938487641510E-02
Summary at N_det = 1
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.31843832
# PT2 -0.84169609 0.00000000
# rPT2 -0.58692089 0.00000000
#
# E+PT2 -552.16013442 0.00000000
# E+rPT2 -551.90535922 0.00000000
# ============ =============================
N_det = 1
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -551.318438324899
Variance = 1.94338957341693 +/- 0.000000000000000E+000
PT norm = 0.658853401503885 +/- 0.000000000000000E+000
PT2 = -0.841696091215017 +/- 0.000000000000000E+000
rPT2 = -0.586920890389135 +/- 0.000000000000000E+000
E+PT2 = -552.160134416114 +/- 0.000000000000000E+000
E+rPT2 = -551.905359215289 +/- 0.000000000000000E+000
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.462440 GB ] [ VIRT MEM : 11.550056 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.506947 s ] [ CPU TIME: 942.899220 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 = 202.700650649077
Ven = -1710.58869841197
Vee = 405.084514559158
Vecp = 0.000000000000000E+000
T = 551.485094878836
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.471718 GB ] [ VIRT MEM : 11.585213 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.784120 s ] [ CPU TIME: 978.006268 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.471722 GB ] [ VIRT MEM : 11.585213 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.791844 s ] [ CPU TIME: 978.979036 s ] <<<<< ..
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.471722 GB ] [ VIRT MEM : 11.585213 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.796714 s ] [ CPU TIME: 979.590776 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 1.471722 GB ] [ VIRT MEM : 11.585213 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.836696 s ] [ CPU TIME: 984.644504 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.472569 GB ] [ VIRT MEM : 11.585213 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.861000 s ] [ CPU TIME: 987.732099 s ] <<<<< ..
* Energy of state 1 -551.3811360706721
* S^2 of state 1 0.000000000000000
* Saved determinants 5
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.472790 GB ] [ VIRT MEM : 11.585213 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.039374 s ] [ CPU TIME: 1010.396544 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 : 1.472790 GB ] [ VIRT MEM : 11.585213 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.039767 s ] [ CPU TIME: 1010.452195 s ] <<<<< ..
* Number of selectors 5
* pt2_n_tasks_max 1
* PT2 Energy denominator -551.3811360706721
* Estimated memory/thread (Gb) 0.7450580596923828E-06
Overlap of perturbed states:
0.313652470150611
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.1006711182579423
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.38113607
# PT2 -0.70568602 0.00000000
# rPT2 -0.53719384 0.00000000
#
# E+PT2 -552.08682209 0.00000000
# E+rPT2 -551.91832991 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -551.381136070672
Variance = 1.80283721055564 +/- 0.000000000000000E+000
PT norm = 0.560046846389310 +/- 0.000000000000000E+000
PT2 = -0.705686020442181 +/- 0.000000000000000E+000
rPT2 = -0.537193844245026 +/- 0.000000000000000E+000
E+PT2 = -552.086822091114 +/- 0.000000000000000E+000
E+rPT2 = -551.918329914917 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 202.700650649077
Ven = -1710.78810963084
Vee = 405.070741098047
Vecp = 0.000000000000000E+000
T = 551.635581813046
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5869 -552.05845044
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.484592 GB ] [ VIRT MEM : 11.593803 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.123413 s ] [ CPU TIME: 1188.023263 s ] <<<<< ..
* Energy of state 1 -551.4362571032595
* S^2 of state 1 0.000000000000000
* Saved determinants 10
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.484756 GB ] [ VIRT MEM : 11.593803 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.982840 s ] [ CPU TIME: 1346.672367 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 10
* Number of unique alpha determinants 10
.. >>>>> [ RES MEM : 1.484756 GB ] [ VIRT MEM : 11.593803 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.983235 s ] [ CPU TIME: 1346.727747 s ] <<<<< ..
* Number of selectors 10
* pt2_n_tasks_max 1
* PT2 Energy denominator -551.4362571032595
* Estimated memory/thread (Gb) 0.1490116119384766E-05
Overlap of perturbed states:
0.260113466306002
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.1915099579873824
Summary at N_det = 10
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.43625710
# PT2 -0.61312842 0.00000000
# rPT2 -0.48656604 0.00000000
#
# E+PT2 -552.04938553 0.00000000
# E+rPT2 -551.92282315 0.00000000
# ============ =============================
N_det = 10
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -551.436257103260
Variance = 1.64828084618964 +/- 0.000000000000000E+000
PT norm = 0.510013202089908 +/- 0.000000000000000E+000
PT2 = -0.613128422164656 +/- 0.000000000000000E+000
rPT2 = -0.486566042312071 +/- 0.000000000000000E+000
E+PT2 = -552.049385525424 +/- 0.000000000000000E+000
E+rPT2 = -551.922823145572 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 202.700650649077
Ven = -1710.80342738171
Vee = 404.970489736620
Vecp = 0.000000000000000E+000
T = 551.696029892755
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5372 -551.96600601
-0.5869 -552.00879708
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.486076 GB ] [ VIRT MEM : 11.593803 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.398843 s ] [ CPU TIME: 1454.303441 s ] <<<<< ..
* Energy of state 1 -551.4866636285652
* S^2 of state 1 0.2048587216104386E-01
* Saved determinants 20
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.486156 GB ] [ VIRT MEM : 11.593803 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.511183 s ] [ CPU TIME: 1512.648642 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 16
* Number of unique alpha determinants 16
.. >>>>> [ RES MEM : 1.486156 GB ] [ VIRT MEM : 11.593803 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.512068 s ] [ CPU TIME: 1512.767373 s ] <<<<< ..
* Number of selectors 20
* pt2_n_tasks_max 1
* PT2 Energy denominator -551.4866636285652
* Estimated memory/thread (Gb) 0.2980232238769531E-05
Overlap of perturbed states:
0.217441713585450
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.2737823230398522
Summary at N_det = 20
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.48666363
# PT2 -0.53497113 0.00000000
# rPT2 -0.43942238 0.00000000
#
# E+PT2 -552.02163476 0.00000000
# E+rPT2 -551.92608600 0.00000000
# ============ =============================
N_det = 20
N_states = 1
* State 1
< S^2 > = 2.048587216104386E-002
E = -551.486663628565
Variance = 1.50714402195789 +/- 0.000000000000000E+000
PT norm = 0.466306458871684 +/- 0.000000000000000E+000
PT2 = -0.534971130144526 +/- 0.000000000000000E+000
rPT2 = -0.439422375769431 +/- 0.000000000000000E+000
E+PT2 = -552.021634758710 +/- 0.000000000000000E+000
E+rPT2 = -551.926086004335 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 202.700650649077
Ven = -1710.81340875597
Vee = 404.884292589134
Vecp = 0.000000000000000E+000
T = 551.741801889194
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4866 -551.95649885
-0.5372 -551.96116034
-0.5869 -551.98762880
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.488293 GB ] [ VIRT MEM : 11.593803 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.438378 s ] [ CPU TIME: 1596.590639 s ] <<<<< ..
* Energy of state 1 -551.5181544846326
* S^2 of state 1 0.2767835504556007E-02
* Saved determinants 40
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.488350 GB ] [ VIRT MEM : 11.593803 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.814820 s ] [ CPU TIME: 1644.374331 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 34
* Number of unique alpha determinants 34
.. >>>>> [ RES MEM : 1.488350 GB ] [ VIRT MEM : 11.593803 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.815724 s ] [ CPU TIME: 1644.493044 s ] <<<<< ..
* Number of selectors 40
* pt2_n_tasks_max 1
* PT2 Energy denominator -551.5181544846326
* Estimated memory/thread (Gb) 0.5960464477539062E-05
Overlap of perturbed states:
0.198003867326086
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.3219295439975638
Summary at N_det = 40
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.51815448
# PT2 -0.49747754 0.00000000
# rPT2 -0.41525537 0.00000000
#
# E+PT2 -552.01563203 0.00000000
# E+rPT2 -551.93340986 0.00000000
# ============ =============================
N_det = 40
N_states = 1
* State 1
< S^2 > = 2.767835504556007E-003
E = -551.518154484633
Variance = 1.43203615119973 +/- 0.000000000000000E+000
PT norm = 0.444976254789046 +/- 0.000000000000000E+000
PT2 = -0.497477541129052 +/- 0.000000000000000E+000
rPT2 = -0.415255371620302 +/- 0.000000000000000E+000
E+PT2 = -552.015632025762 +/- 0.000000000000000E+000
E+rPT2 = -551.933409856253 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 202.700650649077
Ven = -1710.78034234071
Vee = 404.819082785966
Vecp = 0.000000000000000E+000
T = 551.742454421032
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4394 -552.05925371
-0.4866 -551.98894984
-0.5372 -551.97780529
-0.5869 -551.99207700
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.490437 GB ] [ VIRT MEM : 11.597065 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.364069 s ] [ CPU TIME: 1700.845247 s ] <<<<< ..
* Energy of state 1 -551.5542416128724
* S^2 of state 1 0.3166440725280916E-01
* Saved determinants 80
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.490742 GB ] [ VIRT MEM : 11.597195 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.083995 s ] [ CPU TIME: 1735.437770 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 50
* Number of unique alpha determinants 50
.. >>>>> [ RES MEM : 1.490742 GB ] [ VIRT MEM : 11.597195 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.084447 s ] [ CPU TIME: 1735.502343 s ] <<<<< ..
* Number of selectors 80
* pt2_n_tasks_max 1
* PT2 Energy denominator -551.5542416128724
* Estimated memory/thread (Gb) 0.1192092895507812E-04
Overlap of perturbed states:
0.168419088139419
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.3783287933998176
Summary at N_det = 80
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.55424161
# PT2 -0.44780762 0.00000000
# rPT2 -0.38325942 0.00000000
#
# E+PT2 -552.00204924 0.00000000
# E+rPT2 -551.93750103 0.00000000
# ============ =============================
N_det = 80
N_states = 1
* State 1
< S^2 > = 3.166440725280916E-002
E = -551.554241612872
Variance = 1.35302026910583 +/- 0.000000000000000E+000
PT norm = 0.410388947389448 +/- 0.000000000000000E+000
PT2 = -0.447807622299126 +/- 0.000000000000000E+000
rPT2 = -0.383259420224135 +/- 0.000000000000000E+000
E+PT2 = -552.002049235172 +/- 0.000000000000000E+000
E+rPT2 = -551.937501033097 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 202.700650649077
Ven = -1710.77066029716
Vee = 404.759207822246
Vecp = 0.000000000000000E+000
T = 551.756560212969
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4153 -551.98650667
-0.4394 -552.01456560
-0.4866 -551.99391832
-0.5372 -551.98399473
-0.5869 -551.99291371
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.500065 GB ] [ VIRT MEM : 11.601955 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.699136 s ] [ CPU TIME: 1803.595674 s ] <<<<< ..
* Energy of state 1 -551.5980176668526
* S^2 of state 1 0.4285623029532173E-01
* Saved determinants 160
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.500877 GB ] [ VIRT MEM : 11.601955 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.810309 s ] [ CPU TIME: 1817.625397 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 71
* Number of unique alpha determinants 70
.. >>>>> [ RES MEM : 1.501507 GB ] [ VIRT MEM : 11.601955 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.811162 s ] [ CPU TIME: 1817.736453 s ] <<<<< ..
* Number of selectors 160
* pt2_n_tasks_max 1
* PT2 Energy denominator -551.5980176668526
* Estimated memory/thread (Gb) 0.2384185791015625E-04
Overlap of perturbed states:
0.137498207301927
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.4450789685278425
Summary at N_det = 160
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.59801767
# PT2 -0.39286964 0.00000000
# rPT2 -0.34538044 0.00000000
#
# E+PT2 -551.99088730 0.00000000
# E+rPT2 -551.94339811 0.00000000
# ============ =============================
N_det = 160
N_states = 1
* State 1
< S^2 > = 4.285623029532173E-002
E = -551.598017666853
Variance = 1.26016878318402 +/- 0.000000000000000E+000
PT norm = 0.370807507073316 +/- 0.000000000000000E+000
PT2 = -0.392869636068016 +/- 0.000000000000000E+000
rPT2 = -0.345380444159009 +/- 0.000000000000000E+000
E+PT2 = -551.990887302921 +/- 0.000000000000000E+000
E+rPT2 = -551.943398111012 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 202.700650649077
Ven = -1710.77056396192
Vee = 404.695187985644
Vecp = 0.000000000000000E+000
T = 551.776707660350
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3833 -551.99716766
-0.4153 -551.99275504
-0.4394 -552.00460322
-0.4866 -551.99583420
-0.5372 -551.98830367
-0.5869 -551.99378616
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.518486 GB ] [ VIRT MEM : 11.606117 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.494586 s ] [ CPU TIME: 2020.237860 s ] <<<<< ..
* Energy of state 1 -551.6469423036283
* S^2 of state 1 0.3257340442767877E-01
* Saved determinants 320
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.518692 GB ] [ VIRT MEM : 11.606117 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.975019 s ] [ CPU TIME: 2069.120532 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 132
* Number of unique alpha determinants 133
.. >>>>> [ RES MEM : 1.518692 GB ] [ VIRT MEM : 11.606117 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.975607 s ] [ CPU TIME: 2069.200077 s ] <<<<< ..
* Number of selectors 320
* pt2_n_tasks_max 1
* PT2 Energy denominator -551.6469423036283
* Estimated memory/thread (Gb) 0.4768371582031250E-04
Overlap of perturbed states:
0.114240906581323
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.5149928224567106
Summary at N_det = 320
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.64694230
# PT2 -0.34202949 0.00000000
# rPT2 -0.30696189 0.00000000
#
# E+PT2 -551.98897180 0.00000000
# E+rPT2 -551.95390419 0.00000000
# ============ =============================
N_det = 320
N_states = 1
* State 1
< S^2 > = 3.257340442767877E-002
E = -551.646942303628
Variance = 1.14854869625713 +/- 0.000000000000000E+000
PT norm = 0.337995423905892 +/- 0.000000000000000E+000
PT2 = -0.342029494725633 +/- 0.000000000000000E+000
rPT2 = -0.306961890113186 +/- 0.000000000000000E+000
E+PT2 = -551.988971798354 +/- 0.000000000000000E+000
E+rPT2 = -551.953904193741 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 202.700650649077
Ven = -1710.74334832726
Vee = 404.608446723633
Vecp = 0.000000000000000E+000
T = 551.787308650920
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3454 -552.03784715
-0.3833 -552.01919683
-0.4153 -552.00983059
-0.4394 -552.01285801
-0.4866 -552.00489763
-0.5372 -551.99712656
-0.5869 -551.99915832
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.533001 GB ] [ VIRT MEM : 11.615456 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.722781 s ] [ CPU TIME: 2352.988239 s ] <<<<< ..
* Energy of state 1 -551.6946850538814
* S^2 of state 1 0.2479209290700162E-01
* Saved determinants 640
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.533016 GB ] [ VIRT MEM : 11.615456 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.447257 s ] [ CPU TIME: 2437.228061 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 240
* Number of unique alpha determinants 241
.. >>>>> [ RES MEM : 1.533016 GB ] [ VIRT MEM : 11.615456 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.448011 s ] [ CPU TIME: 2437.327587 s ] <<<<< ..
* Number of selectors 640
* pt2_n_tasks_max 1
* PT2 Energy denominator -551.6946850538814
* Estimated memory/thread (Gb) 0.9536743164062500E-04
Overlap of perturbed states:
9.093799982674458E-002
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.5820813756826910
Summary at N_det = 640
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.69468505
# PT2 -0.29269208 0.00000000
# rPT2 -0.26829397 0.00000000
#
# E+PT2 -551.98737714 0.00000000
# E+rPT2 -551.96297902 0.00000000
# ============ =============================
N_det = 640
N_states = 1
* State 1
< S^2 > = 2.479209290700162E-002
E = -551.694685053881
Variance = 1.04586391891673 +/- 0.000000000000000E+000
PT norm = 0.301559280783637 +/- 0.000000000000000E+000
PT2 = -0.292692083401789 +/- 0.000000000000000E+000
rPT2 = -0.268293966704132 +/- 0.000000000000000E+000
E+PT2 = -551.987377137283 +/- 0.000000000000000E+000
E+rPT2 = -551.962979020586 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 202.700650649077
Ven = -1710.74229288749
Vee = 404.540840800048
Vecp = 0.000000000000000E+000
T = 551.806116384489
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3070 -552.02594390
-0.3454 -552.03137166
-0.3833 -552.02341016
-0.4153 -552.01669855
-0.4394 -552.01736088
-0.4866 -552.01100077
-0.5372 -552.00405718
=========== ===================
* Number of unique alpha determinants 408
* Number of unique beta determinants 408
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.546577 GB ] [ VIRT MEM : 11.615467 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.292624 s ] [ CPU TIME: 2671.150865 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 1.546577 GB ] [ VIRT MEM : 11.615467 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.300736 s ] [ CPU TIME: 2672.185415 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.546577 GB ] [ VIRT MEM : 11.615467 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.301812 s ] [ CPU TIME: 2672.321669 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 1.546577 GB ] [ VIRT MEM : 11.615467 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.304157 s ] [ CPU TIME: 2672.620671 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.546741 GB ] [ VIRT MEM : 11.615467 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.304404 s ] [ CPU TIME: 2672.653175 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) 0.4078034311532974E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -551.6946850539 0.024792 0.173E-01
1 -551.7410546282 0.020875 0.199E-03
2 -551.7414716573 0.020968 0.450E-05
3 -551.7414812891 0.020890 0.111E-06
4 -551.7414815353 0.020885 0.246E-08
5 -551.7414815410 0.020884 0.575E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.547935 GB ] [ VIRT MEM : 11.615467 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.315941 s ] [ CPU TIME: 2674.127105 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.547935 GB ] [ VIRT MEM : 11.615467 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.316205 s ] [ CPU TIME: 2674.162291 s ] <<<<< ..
* Energy of state 1 -551.7414815409793
* S^2 of state 1 0.2088416779516198E-01
* Saved determinants 1280
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.548489 GB ] [ VIRT MEM : 11.615467 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35.110940 s ] [ CPU TIME: 2849.691634 s ] <<<<< ..
* Number of generators 1280
* Number of comb teeth 58
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.549938 GB ] [ VIRT MEM : 11.615467 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35.121237 s ] [ CPU TIME: 2849.914760 s ] <<<<< ..
* Number of selectors 1280
* pt2_n_tasks_max 1
* PT2 Energy denominator -551.7414815409793
.. >>>>> [ RES MEM : 1.550423 GB ] [ VIRT MEM : 11.615467 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35.126589 s ] [ CPU TIME: 2850.602421 s ] <<<<< ..
* Number of generators 1280
* Number of comb teeth 58
.. >>>>> [ RES MEM : 1.550423 GB ] [ VIRT MEM : 11.615467 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35.132603 s ] [ CPU TIME: 2851.369562 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) 0.3304837495088577E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -551.990317 0.229E-03 0.941110 0.125E-02 0.072516 0.559E-04 1.2165
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
7.246011286206332E-002
-------
.. >>>>> [ RES MEM : 1.571293 GB ] [ VIRT MEM : 11.644550 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.666211 s ] [ CPU TIME: 3042.624951 s ] <<<<< ..
* Number of generators 1280
* Number of comb teeth 58
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.571293 GB ] [ VIRT MEM : 11.644550 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.672884 s ] [ CPU TIME: 3043.143373 s ] <<<<< ..
* Number of selectors 1280
* pt2_n_tasks_max 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.6446043441995800
Summary at N_det = 1280
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.74148154
# PT2 -0.24862480 0.00013824
# rPT2 -0.23182662 0.00012890
#
# E+PT2 -551.99010634 0.00013824
# E+rPT2 -551.97330816 0.00012890
# ============ =============================
N_det = 1280
N_states = 1
* State 1
< S^2 > = 2.088416779516198E-002
E = -551.741481540979
Variance = 0.940406920557652 +/- 5.321875694565756E-004
PT norm = 0.269184161610715 +/- 8.003523029552111E-005
PT2 = -0.248624798383497 +/- 1.382406542156558E-004
rPT2 = -0.231826615649131 +/- 1.289005088000284E-004
E+PT2 = -551.990106339363 +/- 1.382406542156558E-004
E+rPT2 = -551.973308156628 +/- 1.289005088000284E-004
-----
Energy components
=================
State 1
---------
Vnn = 202.700650649077
Ven = -1710.74229080659
Vee = 404.472466374982
Vecp = 0.000000000000000E+000
T = 551.827692241551
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2683 -552.03897151
-0.3070 -552.03281078
-0.3454 -552.03342089
-0.3833 -552.02791632
-0.4153 -552.02255288
-0.4394 -552.02209786
-0.4866 -552.01673778
=========== ===================
* Number of unique alpha determinants 679
* Number of unique beta determinants 679
.. >>>>> [ RES MEM : 1.575813 GB ] [ VIRT MEM : 11.644550 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39.328826 s ] [ CPU TIME: 3196.313329 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) 0.7293403148651123E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -551.7414815410 0.020884 0.155E-01
1 -551.7876500391 0.016705 0.260E-03
2 -551.7881369658 0.016524 0.819E-05
3 -551.7881535912 0.016509 0.197E-06
4 -551.7881540789 0.016514 0.598E-08
5 -551.7881540936 0.016514 0.201E-09
6 -551.7881540941 0.016515 0.621E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.567913 GB ] [ VIRT MEM : 11.640892 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39.348475 s ] [ CPU TIME: 3198.830778 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.567913 GB ] [ VIRT MEM : 11.640892 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39.348730 s ] [ CPU TIME: 3198.865037 s ] <<<<< ..
* Energy of state 1 -551.7881540940565
* S^2 of state 1 0.1651466881219814E-01
* Saved determinants 2560
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.568089 GB ] [ VIRT MEM : 11.640892 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.988051 s ] [ CPU TIME: 3325.876214 s ] <<<<< ..
* Number of generators 2560
* Number of comb teeth 71
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.568089 GB ] [ VIRT MEM : 11.640892 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.993679 s ] [ CPU TIME: 3326.594853 s ] <<<<< ..
* Number of selectors 2560
* pt2_n_tasks_max 1
* PT2 Energy denominator -551.7881540940565
.. >>>>> [ RES MEM : 1.568195 GB ] [ VIRT MEM : 11.640892 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.996751 s ] [ CPU TIME: 3326.988870 s ] <<<<< ..
* Number of generators 2560
* Number of comb teeth 71
.. >>>>> [ RES MEM : 1.568195 GB ] [ VIRT MEM : 11.640892 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 43.001512 s ] [ CPU TIME: 3327.596695 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) 0.5760239511728286E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -551.994331 0.246E-03 0.832378 0.296E-02 0.056433 0.514E-04 2.0559
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
5.639345841490713E-002
-------
.. >>>>> [ RES MEM : 1.626183 GB ] [ VIRT MEM : 11.704395 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45.462029 s ] [ CPU TIME: 3631.984294 s ] <<<<< ..
* Number of generators 2560
* Number of comb teeth 71
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.626183 GB ] [ VIRT MEM : 11.704395 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45.467318 s ] [ CPU TIME: 3632.171954 s ] <<<<< ..
* Number of selectors 2560
* pt2_n_tasks_max 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.7056232656779643
Summary at N_det = 2560
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.78815409
# PT2 -0.20588001 0.00013469
# rPT2 -0.19488952 0.00012750
#
# E+PT2 -551.99403410 0.00013469
# E+rPT2 -551.98304361 0.00012750
# ============ =============================
N_det = 2560
N_states = 1
* State 1
< S^2 > = 1.651466881219814E-002
E = -551.788154094056
Variance = 0.830245997151762 +/- 7.484087505785515E-004
PT norm = 0.237473068820250 +/- 5.911293331569095E-005
PT2 = -0.205880009408056 +/- 1.346873661700799E-004
rPT2 = -0.194889515613789 +/- 1.274973496827357E-004
E+PT2 = -551.994034103465 +/- 1.346873661700799E-004
E+rPT2 = -551.983043609670 +/- 1.274973496827357E-004
-----
Energy components
=================
State 1
---------
Vnn = 202.700650649077
Ven = -1710.71602575054
Vee = 404.388876923233
Vecp = 0.000000000000000E+000
T = 551.838344084177
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2318 -552.03441033
-0.2683 -552.03643077
-0.3070 -552.03397818
-0.3454 -552.03402162
-0.3833 -552.03027659
-0.4153 -552.02617386
-0.4394 -552.02536985
=========== ===================
* Number of unique alpha determinants 1216
* Number of unique beta determinants 1217
.. >>>>> [ RES MEM : 1.626961 GB ] [ VIRT MEM : 11.704395 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47.376577 s ] [ CPU TIME: 3783.227856 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) 0.1370314508676529E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -551.7881540941 0.016515 0.128E-01
1 -551.8287085925 0.012483 0.179E-03
2 -551.8292013616 0.012141 0.544E-05
3 -551.8292167382 0.012068 0.230E-06
4 -551.8292173768 0.012058 0.125E-07
5 -551.8292174133 0.012059 0.769E-09
6 -551.8292174156 0.012059 0.427E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.630764 GB ] [ VIRT MEM : 11.704395 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47.409488 s ] [ CPU TIME: 3787.441497 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.630764 GB ] [ VIRT MEM : 11.704395 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47.409758 s ] [ CPU TIME: 3787.478711 s ] <<<<< ..
* Energy of state 1 -551.8292174156047
* S^2 of state 1 0.1205940438183243E-01
* Saved determinants 5120
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.631180 GB ] [ VIRT MEM : 11.704395 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48.306904 s ] [ CPU TIME: 3821.034969 s ] <<<<< ..
* Number of generators 5120
* Number of comb teeth 82
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.631241 GB ] [ VIRT MEM : 11.704395 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48.313025 s ] [ CPU TIME: 3821.818794 s ] <<<<< ..
* Number of selectors 5120
* pt2_n_tasks_max 1
* PT2 Energy denominator -551.8292174156047
.. >>>>> [ RES MEM : 1.631355 GB ] [ VIRT MEM : 11.704395 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48.317736 s ] [ CPU TIME: 3822.424262 s ] <<<<< ..
* Number of generators 5120
* Number of comb teeth 82
.. >>>>> [ RES MEM : 1.631355 GB ] [ VIRT MEM : 11.704395 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48.321484 s ] [ CPU TIME: 3822.902290 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) 0.1067099884152412
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -551.999671 0.639E-03 0.734114 0.645E-02 0.043663 0.363E-04 3.4989
37 -551.999331 0.979E-04 0.731755 0.634E-03 0.043615 0.169E-04 4.5969
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
4.361919033977118E-002
-------
.. >>>>> [ RES MEM : 1.729057 GB ] [ VIRT MEM : 11.790543 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53.251913 s ] [ CPU TIME: 4448.944524 s ] <<<<< ..
* Number of generators 5120
* Number of comb teeth 82
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.729057 GB ] [ VIRT MEM : 11.790543 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53.255518 s ] [ CPU TIME: 4449.272895 s ] <<<<< ..
* Number of selectors 5120
* pt2_n_tasks_max 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.7571235197679842
Summary at N_det = 5120
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.82921742
# PT2 -0.17014071 0.00008281
# rPT2 -0.16302949 0.00007935
#
# E+PT2 -551.99935812 0.00008281
# E+rPT2 -551.99224691 0.00007935
# ============ =============================
N_det = 5120
N_states = 1
* State 1
< S^2 > = 1.205940438183243E-002
E = -551.829217415605
Variance = 0.731933086877526 +/- 5.484869000875632E-004
PT norm = 0.208852077652513 +/- 3.335438416904311E-005
PT2 = -0.170140706579012 +/- 8.281499353709200E-005
rPT2 = -0.163029492130764 +/- 7.935365150781669E-005
E+PT2 = -551.999358122184 +/- 8.281499353709200E-005
E+rPT2 = -551.992246907736 +/- 7.935365150781669E-005
-----
Energy components
=================
State 1
---------
Vnn = 202.700650649077
Ven = -1710.70581949155
Vee = 404.324737189729
Vecp = 0.000000000000000E+000
T = 551.851214237142
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1949 -552.03934069
-0.2318 -552.03692136
-0.2683 -552.03719084
-0.3070 -552.03543851
-0.3454 -552.03513005
-0.3833 -552.03229620
-0.4153 -552.02902332
=========== ===================
* Number of unique alpha determinants 2248
* Number of unique beta determinants 2248
.. >>>>> [ RES MEM : 1.731735 GB ] [ VIRT MEM : 11.790543 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 55.226837 s ] [ CPU TIME: 4521.654496 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) 0.2628642693161964E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -551.8292174156 0.012059 0.105E-01
1 -551.8629183715 0.008906 0.149E-03
2 -551.8633258005 0.008783 0.538E-05
3 -551.8633403352 0.008756 0.275E-06
4 -551.8633410559 0.008741 0.152E-07
5 -551.8633410957 0.008740 0.884E-09
6 -551.8633410980 0.008740 0.472E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.738358 GB ] [ VIRT MEM : 11.800331 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 55.288301 s ] [ CPU TIME: 4529.523589 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.735912 GB ] [ VIRT MEM : 11.795437 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 55.288955 s ] [ CPU TIME: 4529.611693 s ] <<<<< ..
* Energy of state 1 -551.8633410979628
* S^2 of state 1 0.8739860978355189E-02
* Saved determinants 10240
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.736343 GB ] [ VIRT MEM : 11.795437 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 55.623085 s ] [ CPU TIME: 4568.261068 s ] <<<<< ..
* Number of generators 10240
* Number of comb teeth 90
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.736374 GB ] [ VIRT MEM : 11.795437 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 55.629208 s ] [ CPU TIME: 4569.044867 s ] <<<<< ..
* Number of selectors 10240
* pt2_n_tasks_max 2
* PT2 Energy denominator -551.8633410979628
.. >>>>> [ RES MEM : 1.732319 GB ] [ VIRT MEM : 11.793903 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 55.634181 s ] [ CPU TIME: 4569.682274 s ] <<<<< ..
* Number of generators 10240
* Number of comb teeth 90
.. >>>>> [ RES MEM : 1.732319 GB ] [ VIRT MEM : 11.793903 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 55.637168 s ] [ CPU TIME: 4570.064192 s ] <<<<< ..
* Number of selectors 10240
* pt2_n_tasks_max 2
* Number of tasks 10519
* Number of fragmented tasks 279
* Number of threads for PT2 128
* Memory (Gb) 0.2049910753965378
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -552.004343 0.468E-03 0.646473 0.227E-02 0.033650 0.101E-03 3.3288
20 -552.004396 0.171E-03 0.647671 0.117E-02 0.033639 0.315E-04 4.3828
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
3.363579985355585E-002
-------
.. >>>>> [ RES MEM : 1.992619 GB ] [ VIRT MEM : 12.052715 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 60.434168 s ] [ CPU TIME: 5175.984521 s ] <<<<< ..
* Number of generators 10240
* Number of comb teeth 90
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.992619 GB ] [ VIRT MEM : 12.052715 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 60.437917 s ] [ CPU TIME: 5176.175669 s ] <<<<< ..
* Number of selectors 10240
* pt2_n_tasks_max 2
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.7990178510438213
Summary at N_det = 10240
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.86334110
# PT2 -0.14100649 0.00013346
# rPT2 -0.13641796 0.00012912
#
# E+PT2 -552.00434759 0.00013346
# E+rPT2 -551.99975906 0.00012912
# ============ =============================
N_det = 10240
N_states = 1
* State 1
< S^2 > = 8.739860978355189E-003
E = -551.863341097963
Variance = 0.647239180264153 +/- 9.655259853905641E-004
PT norm = 0.183400653907111 +/- 6.304884020796658E-005
PT2 = -0.141006490302180 +/- 1.334588093725847E-004
rPT2 = -0.136417963002207 +/- 1.291158930364960E-004
E+PT2 = -552.004347588265 +/- 1.334588093725847E-004
E+rPT2 = -551.999759060965 +/- 1.291158930364960E-004
-----
Energy components
=================
State 1
---------
Vnn = 202.700650649077
Ven = -1710.68695247661
Vee = 404.260733857506
Vecp = 0.000000000000000E+000
T = 551.862226872062
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1630 -552.03826841
-0.1949 -552.03880513
-0.2318 -552.03757124
-0.2683 -552.03755730
-0.3070 -552.03626300
-0.3454 -552.03587995
-0.3833 -552.03365930
=========== ===================
* Number of unique alpha determinants 4149
* Number of unique beta determinants 4149
.. >>>>> [ RES MEM : 1.996010 GB ] [ VIRT MEM : 12.052715 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 60.534909 s ] [ CPU TIME: 5188.409042 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) 0.5060791224241257E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -551.8633410980 0.008740 0.790E-02
1 -551.8904902563 0.007089 0.159E-03
2 -551.8908575023 0.007134 0.792E-05
3 -551.8908782007 0.007168 0.521E-06
4 -551.8908796332 0.007165 0.341E-07
5 -551.8908797254 0.007165 0.227E-08
6 -551.8908797316 0.007165 0.151E-09
7 -551.8908797320 0.007165 0.969E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.011917 GB ] [ VIRT MEM : 12.078125 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 60.676554 s ] [ CPU TIME: 5206.540614 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.003708 GB ] [ VIRT MEM : 12.062973 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 60.678138 s ] [ CPU TIME: 5206.748067 s ] <<<<< ..
* Energy of state 1 -551.8908797319847
* S^2 of state 1 0.7165425035840945E-02
* Saved determinants 20480
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.993149 GB ] [ VIRT MEM : 12.052715 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 61.553712 s ] [ CPU TIME: 5294.720057 s ] <<<<< ..
* Number of generators 20480
* Number of comb teeth 97
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.993378 GB ] [ VIRT MEM : 12.052715 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 61.566609 s ] [ CPU TIME: 5296.370620 s ] <<<<< ..
* Number of selectors 20480
* pt2_n_tasks_max 3
* PT2 Energy denominator -551.8908797319847
.. >>>>> [ RES MEM : 1.997211 GB ] [ VIRT MEM : 12.058800 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 61.574694 s ] [ CPU TIME: 5297.406495 s ] <<<<< ..
* Number of generators 20480
* Number of comb teeth 97
.. >>>>> [ RES MEM : 1.993763 GB ] [ VIRT MEM : 12.055180 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 61.577633 s ] [ CPU TIME: 5297.783633 s ] <<<<< ..
* Number of selectors 20480
* pt2_n_tasks_max 3
* Number of tasks 21072
* Number of fragmented tasks 296
* Number of threads for PT2 128
* Memory (Gb) 0.4014866635203361
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -552.008595 0.140E-02 0.570973 0.882E-02 0.026351 0.237E-03 4.3939
15 -552.009493 0.365E-03 0.577563 0.235E-02 0.026467 0.655E-04 5.5117
24 -552.009321 0.253E-03 0.576409 0.147E-02 0.026441 0.507E-04 6.5187
29 -552.009265 0.228E-03 0.576027 0.134E-02 0.026433 0.455E-04 7.5838
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
2.643117596125610E-002
-------
.. >>>>> [ RES MEM : 2.440613 GB ] [ VIRT MEM : 12.488163 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 69.878673 s ] [ CPU TIME: 6333.159868 s ] <<<<< ..
* Number of generators 20480
* Number of comb teeth 97
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.440613 GB ] [ VIRT MEM : 12.488163 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 69.880752 s ] [ CPU TIME: 6333.197174 s ] <<<<< ..
* Number of selectors 20480
* pt2_n_tasks_max 3
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8317006168159865
Summary at N_det = 20480
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.89087973
# PT2 -0.11836592 0.00021255
# rPT2 -0.11531793 0.00020708
#
# E+PT2 -552.00924565 0.00021255
# E+rPT2 -552.00619766 0.00020708
# ============ =============================
N_det = 20480
N_states = 1
* State 1
< S^2 > = 7.165425035840945E-003
E = -551.890879731985
Variance = 0.575896274767593 +/- 1.211341543230135E-003
PT norm = 0.162576677174975 +/- 1.298814821102264E-004
PT2 = -0.118365921133066 +/- 2.125537618805350E-004
rPT2 = -0.115317932565928 +/- 2.070803838177243E-004
E+PT2 = -552.009245653118 +/- 2.125537618805350E-004
E+rPT2 = -552.006197664551 +/- 2.070803838177243E-004
-----
Energy components
=================
State 1
---------
Vnn = 202.700650649077
Ven = -1710.71440991251
Vee = 404.224067640587
Vecp = 0.000000000000000E+000
T = 551.898811890863
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1364 -552.04138655
-0.1630 -552.03976695
-0.1949 -552.03948723
-0.2318 -552.03842924
-0.2683 -552.03820450
-0.3070 -552.03711370
-0.3454 -552.03667742
=========== ===================
* Number of unique alpha determinants 7683
* Number of unique beta determinants 7683
.. >>>>> [ RES MEM : 2.443699 GB ] [ VIRT MEM : 12.488163 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 70.168602 s ] [ CPU TIME: 6369.685994 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) 0.9784416854381561E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -551.8908797320 0.007165 0.590E-02
1 -551.9124563035 0.005523 0.183E-03
2 -551.9127832867 0.005473 0.925E-05
3 -551.9128069160 0.005486 0.724E-06
4 -551.9128089013 0.005480 0.563E-07
5 -551.9128090543 0.005479 0.438E-08
6 -551.9128090660 0.005479 0.335E-09
7 -551.9128090669 0.005479 0.248E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.473423 GB ] [ VIRT MEM : 12.538467 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 70.510028 s ] [ CPU TIME: 6413.387390 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.456944 GB ] [ VIRT MEM : 12.508186 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 70.512511 s ] [ CPU TIME: 6413.710150 s ] <<<<< ..
* Energy of state 1 -551.9128090668898
* S^2 of state 1 0.5479465090851463E-02
* Saved determinants 40960
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.458225 GB ] [ VIRT MEM : 12.508186 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 72.559000 s ] [ CPU TIME: 6543.477183 s ] <<<<< ..
* Number of generators 40960
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.458225 GB ] [ VIRT MEM : 12.508186 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 72.572759 s ] [ CPU TIME: 6545.236376 s ] <<<<< ..
* Number of selectors 40960
* pt2_n_tasks_max 5
* PT2 Energy denominator -551.9128090668898
.. >>>>> [ RES MEM : 2.441402 GB ] [ VIRT MEM : 12.488163 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 72.593296 s ] [ CPU TIME: 6547.864731 s ] <<<<< ..
* Number of generators 40960
* Number of comb teeth 100
.. >>>>> [ RES MEM : 2.441402 GB ] [ VIRT MEM : 12.488163 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 72.595284 s ] [ CPU TIME: 6548.121038 s ] <<<<< ..
* Number of selectors 40960
* pt2_n_tasks_max 5
* Number of tasks 45824
* Number of fragmented tasks 3910
* Number of threads for PT2 128
* Memory (Gb) 0.7944775119423866
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -552.013669 0.106E-02 0.514395 0.572E-02 0.021273 0.196E-03 4.4040
8 -552.014190 0.634E-03 0.518652 0.330E-02 0.021330 0.122E-03 5.6461
12 -552.013897 0.532E-03 0.515902 0.317E-02 0.021310 0.940E-04 6.7548
17 -552.013889 0.402E-03 0.515544 0.235E-02 0.021320 0.721E-04 7.8505
22 -552.013919 0.326E-03 0.516364 0.205E-02 0.021312 0.571E-04 8.9530
27 -552.014246 0.328E-03 0.518794 0.226E-02 0.021356 0.521E-04 10.0781
31 -552.014258 0.310E-03 0.519187 0.210E-02 0.021350 0.502E-04 11.2477
38 -552.014165 0.258E-03 0.518610 0.179E-02 0.021336 0.400E-04 12.3037
43 -552.014191 0.234E-03 0.518894 0.167E-02 0.021338 0.345E-04 13.4397
51 -552.014079 0.219E-03 0.518377 0.154E-02 0.021315 0.325E-04 14.5406
61 -552.014152 0.192E-03 0.518848 0.134E-02 0.021326 0.287E-04 15.6847
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
2.132277844953377E-002
-------
.. >>>>> [ RES MEM : 2.890648 GB ] [ VIRT MEM : 12.933521 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 88.824614 s ] [ CPU TIME: 8615.782208 s ] <<<<< ..
* Number of generators 40960
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.890648 GB ] [ VIRT MEM : 12.933521 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 88.827411 s ] [ CPU TIME: 8615.992679 s ] <<<<< ..
* Number of selectors 40960
* pt2_n_tasks_max 5
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8564262391603135
Summary at N_det = 40960
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.91280907
# PT2 -0.10132765 0.00017901
# rPT2 -0.09921217 0.00017527
#
# E+PT2 -552.01413671 0.00017901
# E+rPT2 -552.01202123 0.00017527
# ============ =============================
N_det = 40960
N_states = 1
* State 1
< S^2 > = 5.479465090851463E-003
E = -551.912809066890
Variance = 0.518788767871085 +/- 1.258117960327176E-003
PT norm = 0.146023212023068 +/- 9.138319597235487E-005
PT2 = -0.101327645010249 +/- 1.790105818108603E-004
rPT2 = -9.921216597565190E-002 +/- 1.752732687335296E-004
E+PT2 = -552.014136711900 +/- 1.790105818108603E-004
E+rPT2 = -552.012021232866 +/- 1.752732687335296E-004
-----
Energy components
=================
State 1
---------
Vnn = 202.700650649077
Ven = -1710.68858183086
Vee = 404.164530983133
Vecp = 0.000000000000000E+000
T = 551.910591131761
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1153 -552.04789465
-0.1364 -552.04440327
-0.1630 -552.04208108
-0.1949 -552.04108368
-0.2318 -552.03984856
-0.2683 -552.03936365
-0.3070 -552.03829946
=========== ===================
* Number of unique alpha determinants 13731
* Number of unique beta determinants 13731
.. >>>>> [ RES MEM : 2.896149 GB ] [ VIRT MEM : 12.933521 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 91.421971 s ] [ CPU TIME: 8785.278945 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) 0.1869627684354782
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -551.9128090669 0.005479 0.444E-02
1 -551.9303326330 0.004837 0.248E-03
2 -551.9306208386 0.004868 0.267E-04
3 -551.9306638502 0.004900 0.133E-05
4 -551.9306675899 0.004904 0.112E-06
5 -551.9306679036 0.004906 0.101E-07
6 -551.9306679318 0.004908 0.943E-09
7 -551.9306679344 0.004908 0.925E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.970680 GB ] [ VIRT MEM : 13.032654 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 92.290492 s ] [ CPU TIME: 8895.885567 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.937706 GB ] [ VIRT MEM : 12.973076 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 92.295568 s ] [ CPU TIME: 8896.539756 s ] <<<<< ..
* Energy of state 1 -551.9306679343925
* S^2 of state 1 0.4908420231056229E-02
* Saved determinants 81920
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.896347 GB ] [ VIRT MEM : 12.933521 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 93.469745 s ] [ CPU TIME: 8982.595819 s ] <<<<< ..
* Number of generators 81920
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.896755 GB ] [ VIRT MEM : 12.933521 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 93.498418 s ] [ CPU TIME: 8986.264921 s ] <<<<< ..
* Number of selectors 81920
* pt2_n_tasks_max 9
* PT2 Energy denominator -551.9306679343925
.. >>>>> [ RES MEM : 2.908295 GB ] [ VIRT MEM : 12.943310 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 93.522383 s ] [ CPU TIME: 8989.332883 s ] <<<<< ..
* Number of generators 81920
* Number of comb teeth 100
.. >>>>> [ RES MEM : 2.908295 GB ] [ VIRT MEM : 12.943310 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 93.524518 s ] [ CPU TIME: 8989.607604 s ] <<<<< ..
* Number of selectors 81920
* pt2_n_tasks_max 9
* Number of tasks 93124
* Number of fragmented tasks 4621
* Number of threads for PT2 128
* Memory (Gb) 1.580459029972553
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -552.018252 0.167E-02 0.463644 0.959E-02 0.017665 0.297E-03 8.8962
4 -552.018241 0.106E-02 0.465346 0.591E-02 0.017619 0.211E-03 10.4370
5 -552.018007 0.837E-03 0.465540 0.448E-02 0.017532 0.181E-03 11.7906
6 -552.017699 0.748E-03 0.463148 0.444E-02 0.017492 0.152E-03 13.4529
7 -552.017379 0.718E-03 0.461098 0.430E-02 0.017440 0.139E-03 14.5274
8 -552.017512 0.616E-03 0.462829 0.405E-02 0.017429 0.117E-03 15.6532
10 -552.017761 0.521E-03 0.463875 0.331E-02 0.017480 0.940E-04 17.0079
12 -552.017807 0.497E-03 0.464137 0.319E-02 0.017487 0.864E-04 18.1258
14 -552.017773 0.418E-03 0.463857 0.274E-02 0.017483 0.718E-04 19.3920
17 -552.017717 0.369E-03 0.462989 0.259E-02 0.017488 0.582E-04 20.4708
19 -552.017778 0.356E-03 0.463732 0.250E-02 0.017486 0.566E-04 22.0273
21 -552.017511 0.366E-03 0.462481 0.235E-02 0.017430 0.654E-04 23.0687
24 -552.017525 0.318E-03 0.462703 0.202E-02 0.017429 0.574E-04 24.6034
27 -552.017688 0.295E-03 0.463510 0.190E-02 0.017463 0.515E-04 26.0558
29 -552.017806 0.303E-03 0.464337 0.206E-02 0.017481 0.497E-04 27.5050
31 -552.017908 0.288E-03 0.465288 0.200E-02 0.017490 0.463E-04 28.5337
33 -552.017893 0.282E-03 0.465182 0.195E-02 0.017486 0.447E-04 29.5420
35 -552.017894 0.279E-03 0.465115 0.190E-02 0.017489 0.447E-04 30.6171
39 -552.017899 0.297E-03 0.465070 0.200E-02 0.017492 0.474E-04 31.7586
42 -552.017959 0.276E-03 0.465763 0.188E-02 0.017492 0.429E-04 33.1792
45 -552.017998 0.269E-03 0.466201 0.185E-02 0.017495 0.413E-04 34.1886
48 -552.018098 0.260E-03 0.467012 0.181E-02 0.017506 0.396E-04 35.2488
51 -552.018135 0.259E-03 0.467424 0.180E-02 0.017508 0.394E-04 36.3736
55 -552.018064 0.245E-03 0.466775 0.171E-02 0.017503 0.372E-04 37.5088
61 -552.018010 0.225E-03 0.466589 0.157E-02 0.017490 0.341E-04 38.5864
66 -552.018011 0.217E-03 0.466646 0.151E-02 0.017490 0.333E-04 39.6585
71 -552.018015 0.202E-03 0.466758 0.142E-02 0.017487 0.308E-04 40.9234
76 -552.018017 0.199E-03 0.466656 0.138E-02 0.017490 0.305E-04 42.0268
80 -552.018005 0.190E-03 0.466487 0.131E-02 0.017491 0.294E-04 43.3184
85 -552.017923 0.188E-03 0.465946 0.130E-02 0.017478 0.290E-04 44.4586
90 -552.017831 0.192E-03 0.465340 0.133E-02 0.017464 0.294E-04 45.4968
93 -552.017857 0.191E-03 0.465431 0.131E-02 0.017470 0.295E-04 46.7171
101 -552.017905 0.181E-03 0.465765 0.125E-02 0.017477 0.280E-04 47.9350
105 -552.017883 0.173E-03 0.465655 0.119E-02 0.017473 0.267E-04 48.9718
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.747446135131032E-002
-------
.. >>>>> [ RES MEM : 4.162273 GB ] [ VIRT MEM : 14.219238 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 143.675410 s ] [ CPU TIME: 15364.240971 s ] <<<<< ..
* Number of generators 81920
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.162273 GB ] [ VIRT MEM : 14.219238 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 143.678347 s ] [ CPU TIME: 15364.255561 s ] <<<<< ..
* Number of selectors 81920
* pt2_n_tasks_max 9
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8767290336496283
Summary at N_det = 81920
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.93066793
# PT2 -0.08721889 0.00016699
# rPT2 -0.08572096 0.00016412
#
# E+PT2 -552.01788682 0.00016699
# E+rPT2 -552.01638889 0.00016412
# ============ =============================
N_det = 81920
N_states = 1
* State 1
< S^2 > = 4.908420231056229E-003
E = -551.930667934393
Variance = 0.465637962022874 +/- 1.152803850069607E-003
PT norm = 0.132191003291867 +/- 9.757785906645789E-005
PT2 = -8.721888693416607E-002 +/- 1.669919516264261E-004
rPT2 = -8.572095934312736E-002 +/- 1.641239735930509E-004
E+PT2 = -552.017886821327 +/- 1.669919516264261E-004
E+rPT2 = -552.016388893736 +/- 1.641239735930509E-004
-----
Energy components
=================
State 1
---------
Vnn = 202.700650649077
Ven = -1710.69067688367
Vee = 404.127580666909
Vecp = 0.000000000000000E+000
T = 551.931777633290
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0992 -552.04414031
-0.1153 -552.04605328
-0.1364 -552.04467190
-0.1630 -552.04295554
-0.1949 -552.04194783
-0.2318 -552.04077053
-0.2683 -552.04020081
=========== ===================
* Number of unique alpha determinants 23844
* Number of unique beta determinants 23844
.. >>>>> [ RES MEM : 4.174721 GB ] [ VIRT MEM : 14.219238 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 161.243171 s ] [ CPU TIME: 15462.774659 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) 0.3547913320362568
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -551.9306679344 0.004908 0.343E-02
1 -551.9453052268 0.004448 0.268E-03
2 -551.9455684195 0.004493 0.200E-04
3 -551.9456077376 0.004537 0.124E-05
4 -551.9456114152 0.004553 0.130E-06
5 -551.9456117979 0.004558 0.144E-07
6 -551.9456118413 0.004562 0.173E-08
7 -551.9456118464 0.004563 0.211E-09
8 -551.9456118470 0.004563 0.204E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.325047 GB ] [ VIRT MEM : 14.416027 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 309.326780 s ] [ CPU TIME: 15892.276752 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.251781 GB ] [ VIRT MEM : 14.297855 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 309.336927 s ] [ CPU TIME: 15893.577160 s ] <<<<< ..
* Energy of state 1 -551.9456118469753
* S^2 of state 1 0.4563286308706756E-02
* Saved determinants 163840
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 4.168327 GB ] [ VIRT MEM : 14.219238 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 312.372795 s ] [ CPU TIME: 15997.503615 s ] <<<<< ..
* Number of generators 163840
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.169998 GB ] [ VIRT MEM : 14.219238 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 312.462443 s ] [ CPU TIME: 16008.979940 s ] <<<<< ..
* Number of selectors 163840
* pt2_n_tasks_max 17
* PT2 Energy denominator -551.9456118469753
.. >>>>> [ RES MEM : 4.191338 GB ] [ VIRT MEM : 14.239754 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 312.512969 s ] [ CPU TIME: 16015.447595 s ] <<<<< ..
* Number of generators 163840
* Number of comb teeth 100
.. >>>>> [ RES MEM : 4.191338 GB ] [ VIRT MEM : 14.239754 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 312.515377 s ] [ CPU TIME: 16015.757375 s ] <<<<< ..
* Number of selectors 163840
* pt2_n_tasks_max 17
* Number of tasks 184010
* Number of fragmented tasks 5276
* Number of threads for PT2 128
* Memory (Gb) 3.152422066032886
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -552.019124 0.104E-02 0.406615 0.639E-02 0.014157 0.204E-03 29.1037
4 -552.019576 0.828E-03 0.409634 0.480E-02 0.014228 0.168E-03 33.7376
5 -552.019439 0.643E-03 0.408778 0.381E-02 0.014206 0.130E-03 37.8819
6 -552.019288 0.541E-03 0.407756 0.323E-02 0.014183 0.108E-03 41.8374
7 -552.019613 0.569E-03 0.409960 0.355E-02 0.014233 0.106E-03 44.3360
8 -552.019662 0.464E-03 0.409273 0.291E-02 0.014270 0.961E-04 48.1298
9 -552.020081 0.582E-03 0.411458 0.332E-02 0.014349 0.116E-03 51.4363
10 -552.020536 0.703E-03 0.413814 0.409E-02 0.014437 0.134E-03 53.1221
12 -552.020443 0.612E-03 0.413846 0.361E-02 0.014403 0.116E-03 55.1381
13 -552.020511 0.552E-03 0.414221 0.326E-02 0.014417 0.106E-03 56.5704
14 -552.020493 0.504E-03 0.414291 0.301E-02 0.014409 0.955E-04 58.5908
15 -552.020620 0.496E-03 0.415105 0.294E-02 0.014430 0.950E-04 60.1660
17 -552.020750 0.462E-03 0.415537 0.274E-02 0.014460 0.875E-04 61.1705
18 -552.020713 0.449E-03 0.415650 0.269E-02 0.014443 0.835E-04 62.8481
19 -552.020743 0.419E-03 0.415732 0.249E-02 0.014452 0.788E-04 65.0764
20 -552.020753 0.398E-03 0.415630 0.237E-02 0.014458 0.750E-04 67.3457
22 -552.020990 0.404E-03 0.417701 0.261E-02 0.014481 0.714E-04 69.0077
24 -552.021052 0.385E-03 0.417977 0.251E-02 0.014493 0.674E-04 71.2865
25 -552.021142 0.378E-03 0.418692 0.252E-02 0.014504 0.643E-04 72.3533
27 -552.020966 0.391E-03 0.417331 0.269E-02 0.014483 0.633E-04 74.8566
28 -552.021006 0.380E-03 0.417492 0.264E-02 0.014494 0.607E-04 76.6210
29 -552.020894 0.394E-03 0.416781 0.273E-02 0.014475 0.629E-04 78.3294
30 -552.020949 0.380E-03 0.416564 0.254E-02 0.014499 0.634E-04 80.2408
32 -552.020916 0.345E-03 0.416398 0.232E-02 0.014493 0.565E-04 82.1130
34 -552.020853 0.330E-03 0.415836 0.225E-02 0.014487 0.534E-04 84.6556
35 -552.020908 0.322E-03 0.416140 0.220E-02 0.014498 0.519E-04 85.7071
37 -552.020932 0.306E-03 0.416402 0.209E-02 0.014498 0.494E-04 86.8313
39 -552.020834 0.295E-03 0.415874 0.198E-02 0.014480 0.481E-04 88.5112
41 -552.020889 0.282E-03 0.416091 0.192E-02 0.014492 0.450E-04 90.5811
42 -552.020882 0.275E-03 0.416039 0.187E-02 0.014491 0.439E-04 92.0360
43 -552.020917 0.273E-03 0.416264 0.187E-02 0.014498 0.435E-04 93.0575
45 -552.020962 0.277E-03 0.416513 0.188E-02 0.014506 0.441E-04 94.3294
47 -552.021055 0.268E-03 0.417281 0.184E-02 0.014517 0.423E-04 96.0934
49 -552.021143 0.267E-03 0.417788 0.186E-02 0.014533 0.421E-04 97.5265
51 -552.021145 0.259E-03 0.417882 0.179E-02 0.014531 0.409E-04 99.1953
53 -552.021241 0.261E-03 0.418355 0.180E-02 0.014550 0.413E-04 100.4427
55 -552.021261 0.251E-03 0.418543 0.172E-02 0.014551 0.397E-04 101.9905
58 -552.021232 0.247E-03 0.418375 0.169E-02 0.014546 0.392E-04 103.1897
60 -552.021229 0.246E-03 0.418299 0.168E-02 0.014547 0.391E-04 104.2414
63 -552.021172 0.237E-03 0.418020 0.161E-02 0.014536 0.378E-04 105.8066
68 -552.021296 0.231E-03 0.418853 0.157E-02 0.014555 0.370E-04 107.7193
70 -552.021251 0.231E-03 0.418513 0.156E-02 0.014550 0.371E-04 108.7199
73 -552.021224 0.223E-03 0.418381 0.150E-02 0.014545 0.360E-04 109.8515
74 -552.021221 0.221E-03 0.418252 0.148E-02 0.014547 0.356E-04 110.8702
77 -552.021221 0.212E-03 0.418253 0.142E-02 0.014547 0.343E-04 112.6446
80 -552.021254 0.206E-03 0.418484 0.138E-02 0.014552 0.332E-04 114.3733
82 -552.021316 0.206E-03 0.418920 0.139E-02 0.014561 0.332E-04 115.6276
85 -552.021338 0.199E-03 0.419002 0.134E-02 0.014566 0.320E-04 117.0512
87 -552.021362 0.195E-03 0.419231 0.132E-02 0.014568 0.313E-04 118.4062
91 -552.021362 0.189E-03 0.419215 0.127E-02 0.014568 0.304E-04 120.1854
94 -552.021497 0.200E-03 0.420080 0.133E-02 0.014590 0.320E-04 121.3053
96 -552.021482 0.199E-03 0.419917 0.134E-02 0.014589 0.316E-04 122.3263
100 -552.021443 0.198E-03 0.419671 0.134E-02 0.014583 0.315E-04 123.6946
103 -552.021408 0.195E-03 0.419407 0.132E-02 0.014578 0.308E-04 125.1485
105 -552.021388 0.191E-03 0.419313 0.129E-02 0.014574 0.304E-04 126.4034
109 -552.021336 0.187E-03 0.418949 0.127E-02 0.014566 0.297E-04 127.7891
113 -552.021299 0.183E-03 0.418650 0.123E-02 0.014562 0.290E-04 129.3851
115 -552.021278 0.181E-03 0.418530 0.122E-02 0.014558 0.287E-04 130.4859
120 -552.021258 0.176E-03 0.418397 0.119E-02 0.014555 0.278E-04 132.0245
123 -552.021289 0.171E-03 0.418535 0.115E-02 0.014562 0.272E-04 133.8570
125 -552.021280 0.169E-03 0.418497 0.113E-02 0.014560 0.269E-04 135.3146
127 -552.021300 0.170E-03 0.418641 0.114E-02 0.014563 0.270E-04 136.3495
131 -552.021350 0.170E-03 0.418934 0.114E-02 0.014572 0.268E-04 137.7223
135 -552.021312 0.167E-03 0.418716 0.113E-02 0.014566 0.265E-04 138.7982
137 -552.021345 0.164E-03 0.418941 0.111E-02 0.014570 0.261E-04 140.1550
141 -552.021385 0.163E-03 0.419130 0.109E-02 0.014578 0.260E-04 141.4368
143 -552.021350 0.161E-03 0.418863 0.108E-02 0.014574 0.257E-04 143.1000
147 -552.021384 0.160E-03 0.419075 0.107E-02 0.014580 0.256E-04 144.5278
151 -552.021433 0.158E-03 0.419372 0.105E-02 0.014588 0.253E-04 145.8181
153 -552.021397 0.160E-03 0.419106 0.107E-02 0.014583 0.256E-04 147.1960
155 -552.021387 0.158E-03 0.419030 0.106E-02 0.014582 0.253E-04 148.6301
159 -552.021361 0.158E-03 0.418759 0.106E-02 0.014580 0.253E-04 149.9658
162 -552.021331 0.158E-03 0.418584 0.105E-02 0.014574 0.254E-04 151.1529
165 -552.021308 0.156E-03 0.418401 0.104E-02 0.014572 0.250E-04 152.6448
169 -552.021317 0.155E-03 0.418435 0.103E-02 0.014574 0.250E-04 153.7337
171 -552.021331 0.151E-03 0.418506 0.100E-02 0.014576 0.243E-04 155.1052
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.457665049637817E-002
-------
.. >>>>> [ RES MEM : 4.364513 GB ] [ VIRT MEM : 14.379047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 469.668273 s ] [ CPU TIME: 36026.082356 s ] <<<<< ..
* Number of generators 163840
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.364513 GB ] [ VIRT MEM : 14.379047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 469.671458 s ] [ CPU TIME: 36026.085432 s ] <<<<< ..
* Number of selectors 163840
* pt2_n_tasks_max 17
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8932685550818603
Summary at N_det = 163840
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.94561185
# PT2 -0.07571880 0.00015196
# rPT2 -0.07463093 0.00014978
#
# E+PT2 -552.02133065 0.00015196
# E+rPT2 -552.02024278 0.00014978
# ============ =============================
N_det = 163840
N_states = 1
* State 1
< S^2 > = 4.563286308706756E-003
E = -551.945611846975
Variance = 0.418490189030329 +/- 1.006624589042554E-003
PT norm = 0.120733800140550 +/- 1.015626746412389E-004
PT2 = -7.571879991575770E-002 +/- 1.519646947053513E-004
rPT2 = -7.463093091952444E-002 +/- 1.497813838225068E-004
E+PT2 = -552.021330646891 +/- 1.519646947053513E-004
E+rPT2 = -552.020242777895 +/- 1.497813838225068E-004
-----
Energy components
=================
State 1
---------
Vnn = 202.700650649077
Ven = -1710.69282494397
Vee = 404.096001630027
Vecp = 0.000000000000000E+000
T = 551.950560817888
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0857 -552.04617769
-0.0992 -552.04512288
-0.1153 -552.04589728
-0.1364 -552.04499979
-0.1630 -552.04361970
-0.1949 -552.04265416
-0.2318 -552.04154461
=========== ===================
* Number of unique alpha determinants 41125
* Number of unique beta determinants 41125
.. >>>>> [ RES MEM : 4.479507 GB ] [ VIRT MEM : 14.482906 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 510.179417 s ] [ CPU TIME: 36174.005411 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) 0.6749903485178947
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -551.9456118470 0.004563 0.280E-02
1 -551.9582161921 0.004236 0.257E-03
2 -551.9584530966 0.004281 0.175E-04
3 -551.9584899618 0.004309 0.132E-05
4 -551.9584939477 0.004322 0.180E-06
5 -551.9584944686 0.004323 0.229E-07
6 -551.9584945368 0.004325 0.358E-08
7 -551.9584945466 0.004327 0.489E-09
8 -551.9584945480 0.004327 0.599E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.776783 GB ] [ VIRT MEM : 14.875008 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 877.511849 s ] [ CPU TIME: 36899.414699 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.474014 GB ] [ VIRT MEM : 14.482906 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 877.547039 s ] [ CPU TIME: 36903.921404 s ] <<<<< ..
* Energy of state 1 -551.9584945480045
* S^2 of state 1 0.4327098538641367E-02
* Saved determinants 327680
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 4.464672 GB ] [ VIRT MEM : 14.478996 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 880.029931 s ] [ CPU TIME: 37013.156864 s ] <<<<< ..
* Number of generators 327678
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.466728 GB ] [ VIRT MEM : 14.473015 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 880.213987 s ] [ CPU TIME: 37036.716360 s ] <<<<< ..
* Number of selectors 327678
* pt2_n_tasks_max 33
* PT2 Energy denominator -551.9584945480045
.. >>>>> [ RES MEM : 4.508961 GB ] [ VIRT MEM : 14.513062 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 880.322652 s ] [ CPU TIME: 37050.625707 s ] <<<<< ..
* Number of generators 327678
* Number of comb teeth 100
.. >>>>> [ RES MEM : 4.510254 GB ] [ VIRT MEM : 14.513062 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 880.328010 s ] [ CPU TIME: 37051.312504 s ] <<<<< ..
* Number of selectors 327678
* pt2_n_tasks_max 33
* Number of tasks 360554
* Number of fragmented tasks 5853
* Number of threads for PT2 128
* Memory (Gb) 6.296348069086671
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -552.025265 0.399E-03 0.378081 0.526E-02 0.012470 0.243E-04 66.2968
4 -552.024953 0.418E-03 0.376351 0.378E-02 0.012416 0.661E-04 76.3321
5 -552.024711 0.408E-03 0.375771 0.301E-02 0.012349 0.882E-04 84.6365
6 -552.024242 0.591E-03 0.373515 0.337E-02 0.012248 0.127E-03 94.3794
7 -552.024624 0.636E-03 0.376507 0.421E-02 0.012299 0.119E-03 99.9651
8 -552.024606 0.550E-03 0.376345 0.362E-02 0.012298 0.103E-03 107.9565
9 -552.024578 0.479E-03 0.376492 0.316E-02 0.012286 0.907E-04 115.3627
10 -552.024462 0.447E-03 0.376153 0.283E-02 0.012260 0.866E-04 116.6489
11 -552.024518 0.402E-03 0.376414 0.263E-02 0.012271 0.782E-04 118.2404
12 -552.024663 0.405E-03 0.376963 0.247E-02 0.012306 0.827E-04 122.1253
13 -552.025167 0.654E-03 0.380472 0.437E-02 0.012383 0.112E-03 124.1265
14 -552.025366 0.651E-03 0.381882 0.437E-02 0.012413 0.110E-03 127.7597
15 -552.025376 0.607E-03 0.382222 0.408E-02 0.012405 0.102E-03 130.6439
17 -552.025167 0.551E-03 0.380687 0.375E-02 0.012376 0.909E-04 132.6148
18 -552.025302 0.541E-03 0.382096 0.390E-02 0.012383 0.857E-04 135.1405
19 -552.025084 0.558E-03 0.380676 0.394E-02 0.012352 0.880E-04 139.7380
20 -552.025057 0.530E-03 0.380580 0.374E-02 0.012346 0.837E-04 144.8803
22 -552.025058 0.472E-03 0.380523 0.341E-02 0.012345 0.749E-04 147.5340
23 -552.025142 0.461E-03 0.381000 0.329E-02 0.012361 0.743E-04 149.7236
24 -552.025138 0.441E-03 0.380895 0.315E-02 0.012362 0.711E-04 152.5231
25 -552.025164 0.428E-03 0.381210 0.306E-02 0.012361 0.683E-04 153.9648
26 -552.025063 0.424E-03 0.380605 0.300E-02 0.012343 0.683E-04 155.1066
27 -552.024930 0.419E-03 0.379581 0.294E-02 0.012327 0.680E-04 160.1799
28 -552.024916 0.404E-03 0.379328 0.284E-02 0.012328 0.655E-04 163.9748
29 -552.024790 0.399E-03 0.378566 0.280E-02 0.012305 0.639E-04 167.7157
30 -552.024802 0.388E-03 0.378634 0.273E-02 0.012307 0.619E-04 170.3693
31 -552.024809 0.374E-03 0.378655 0.263E-02 0.012308 0.595E-04 171.9517
32 -552.024862 0.369E-03 0.378968 0.261E-02 0.012316 0.583E-04 174.2236
33 -552.024873 0.349E-03 0.378909 0.245E-02 0.012321 0.558E-04 176.2152
34 -552.024945 0.347E-03 0.379499 0.245E-02 0.012330 0.549E-04 178.7454
35 -552.025088 0.366E-03 0.380449 0.257E-02 0.012352 0.577E-04 180.4279
36 -552.024961 0.384E-03 0.379639 0.267E-02 0.012331 0.607E-04 182.1997
37 -552.025041 0.382E-03 0.380031 0.263E-02 0.012348 0.614E-04 183.4548
38 -552.024995 0.372E-03 0.379853 0.258E-02 0.012338 0.593E-04 184.5363
39 -552.025027 0.364E-03 0.379964 0.252E-02 0.012346 0.583E-04 185.7548
40 -552.025081 0.356E-03 0.380055 0.245E-02 0.012361 0.579E-04 186.9963
41 -552.025157 0.356E-03 0.380549 0.244E-02 0.012373 0.577E-04 189.1291
42 -552.025154 0.345E-03 0.380635 0.238E-02 0.012371 0.554E-04 192.4719
43 -552.025114 0.339E-03 0.380296 0.235E-02 0.012366 0.543E-04 194.4847
44 -552.025116 0.333E-03 0.380142 0.232E-02 0.012372 0.536E-04 195.4943
45 -552.025187 0.334E-03 0.380594 0.231E-02 0.012383 0.535E-04 196.6524
47 -552.025233 0.332E-03 0.381000 0.230E-02 0.012388 0.531E-04 199.4635
49 -552.025245 0.322E-03 0.381003 0.224E-02 0.012391 0.512E-04 201.5576
50 -552.025222 0.317E-03 0.380823 0.219E-02 0.012388 0.510E-04 203.9180
52 -552.025239 0.320E-03 0.381085 0.223E-02 0.012386 0.512E-04 205.6992
54 -552.025187 0.311E-03 0.380662 0.217E-02 0.012380 0.495E-04 208.0725
55 -552.025204 0.307E-03 0.380809 0.215E-02 0.012382 0.486E-04 210.2200
58 -552.025157 0.295E-03 0.380528 0.205E-02 0.012374 0.466E-04 211.7334
60 -552.025109 0.288E-03 0.380196 0.200E-02 0.012367 0.456E-04 213.0570
61 -552.025175 0.291E-03 0.380645 0.201E-02 0.012377 0.461E-04 214.1749
63 -552.025265 0.303E-03 0.381255 0.210E-02 0.012391 0.475E-04 216.6805
67 -552.025266 0.290E-03 0.381036 0.201E-02 0.012397 0.454E-04 218.4721
68 -552.025329 0.292E-03 0.381448 0.202E-02 0.012407 0.459E-04 219.9446
69 -552.025378 0.292E-03 0.381707 0.201E-02 0.012416 0.461E-04 221.1263
70 -552.025347 0.289E-03 0.381501 0.199E-02 0.012412 0.457E-04 222.3681
71 -552.025362 0.282E-03 0.381604 0.193E-02 0.012414 0.446E-04 223.5532
74 -552.025313 0.280E-03 0.381255 0.191E-02 0.012406 0.446E-04 226.4978
76 -552.025343 0.274E-03 0.381588 0.188E-02 0.012408 0.435E-04 227.9167
77 -552.025281 0.278E-03 0.381251 0.189E-02 0.012397 0.443E-04 229.4126
78 -552.025282 0.274E-03 0.381217 0.186E-02 0.012398 0.437E-04 230.4500
80 -552.025289 0.269E-03 0.381231 0.183E-02 0.012400 0.429E-04 232.7515
82 -552.025220 0.264E-03 0.380791 0.180E-02 0.012389 0.419E-04 234.9882
84 -552.025225 0.258E-03 0.380809 0.176E-02 0.012390 0.409E-04 236.3834
85 -552.025210 0.255E-03 0.380708 0.174E-02 0.012387 0.404E-04 237.6475
86 -552.025270 0.259E-03 0.381045 0.175E-02 0.012398 0.414E-04 239.0064
87 -552.025296 0.257E-03 0.381204 0.174E-02 0.012403 0.411E-04 240.4651
89 -552.025371 0.258E-03 0.381783 0.175E-02 0.012412 0.411E-04 241.6050
91 -552.025351 0.253E-03 0.381611 0.171E-02 0.012410 0.403E-04 243.5095
93 -552.025246 0.258E-03 0.380905 0.175E-02 0.012393 0.411E-04 245.2832
96 -552.025192 0.257E-03 0.380606 0.174E-02 0.012384 0.409E-04 247.2813
97 -552.025196 0.254E-03 0.380735 0.172E-02 0.012382 0.405E-04 248.2923
100 -552.025142 0.254E-03 0.380445 0.174E-02 0.012372 0.402E-04 249.7748
103 -552.025154 0.247E-03 0.380543 0.169E-02 0.012373 0.392E-04 252.6593
104 -552.025181 0.246E-03 0.380693 0.168E-02 0.012378 0.391E-04 254.1489
107 -552.025136 0.242E-03 0.380317 0.165E-02 0.012373 0.383E-04 255.8336
110 -552.025074 0.238E-03 0.379875 0.163E-02 0.012364 0.377E-04 257.2620
111 -552.025092 0.237E-03 0.379991 0.162E-02 0.012367 0.374E-04 258.5873
113 -552.025042 0.235E-03 0.379651 0.161E-02 0.012359 0.372E-04 260.5819
115 -552.024999 0.229E-03 0.379339 0.156E-02 0.012353 0.362E-04 262.5214
118 -552.024942 0.225E-03 0.378913 0.154E-02 0.012345 0.356E-04 263.7366
120 -552.024919 0.222E-03 0.378749 0.152E-02 0.012342 0.351E-04 265.3209
122 -552.024928 0.222E-03 0.378811 0.152E-02 0.012343 0.348E-04 266.4358
123 -552.024925 0.217E-03 0.378844 0.149E-02 0.012342 0.341E-04 268.3127
124 -552.024909 0.216E-03 0.378747 0.148E-02 0.012339 0.339E-04 269.8921
125 -552.024906 0.214E-03 0.378706 0.147E-02 0.012339 0.336E-04 271.3264
127 -552.024859 0.214E-03 0.378401 0.147E-02 0.012331 0.336E-04 273.1426
129 -552.024812 0.214E-03 0.378091 0.147E-02 0.012324 0.335E-04 274.6898
132 -552.024786 0.208E-03 0.377885 0.143E-02 0.012321 0.327E-04 275.9157
134 -552.024764 0.206E-03 0.377751 0.141E-02 0.012317 0.324E-04 277.2560
136 -552.024754 0.204E-03 0.377670 0.140E-02 0.012316 0.321E-04 278.6546
137 -552.024742 0.203E-03 0.377575 0.139E-02 0.012314 0.319E-04 280.5646
139 -552.024728 0.200E-03 0.377489 0.137E-02 0.012312 0.315E-04 281.7864
142 -552.024711 0.196E-03 0.377378 0.134E-02 0.012309 0.309E-04 284.1059
144 -552.024736 0.195E-03 0.377513 0.133E-02 0.012314 0.308E-04 285.8669
146 -552.024735 0.193E-03 0.377519 0.131E-02 0.012313 0.304E-04 286.9429
148 -552.024736 0.190E-03 0.377536 0.130E-02 0.012313 0.300E-04 288.3936
150 -552.024775 0.193E-03 0.377818 0.132E-02 0.012319 0.302E-04 289.6370
152 -552.024769 0.191E-03 0.377780 0.131E-02 0.012318 0.299E-04 291.7412
153 -552.024769 0.190E-03 0.377789 0.131E-02 0.012318 0.297E-04 293.1454
154 -552.024785 0.189E-03 0.377927 0.130E-02 0.012319 0.296E-04 294.2908
155 -552.024780 0.188E-03 0.377883 0.130E-02 0.012319 0.294E-04 295.4072
157 -552.024738 0.189E-03 0.377594 0.130E-02 0.012312 0.295E-04 296.9058
159 -552.024762 0.187E-03 0.377750 0.128E-02 0.012316 0.292E-04 298.1025
160 -552.024768 0.186E-03 0.377795 0.127E-02 0.012317 0.291E-04 299.3393
163 -552.024762 0.184E-03 0.377781 0.126E-02 0.012315 0.289E-04 301.0738
165 -552.024735 0.183E-03 0.377601 0.125E-02 0.012311 0.287E-04 302.3413
168 -552.024735 0.183E-03 0.377628 0.125E-02 0.012310 0.287E-04 304.1581
169 -552.024715 0.183E-03 0.377504 0.125E-02 0.012307 0.288E-04 305.3872
171 -552.024700 0.182E-03 0.377401 0.124E-02 0.012305 0.286E-04 307.2867
172 -552.024700 0.181E-03 0.377366 0.124E-02 0.012305 0.285E-04 308.5455
174 -552.024699 0.179E-03 0.377341 0.122E-02 0.012306 0.282E-04 309.6728
176 -552.024691 0.175E-03 0.377283 0.119E-02 0.012304 0.276E-04 311.4684
179 -552.024719 0.173E-03 0.377509 0.118E-02 0.012308 0.272E-04 312.6607
181 -552.024706 0.172E-03 0.377396 0.117E-02 0.012306 0.270E-04 314.6839
184 -552.024718 0.165E-03 0.377481 0.113E-02 0.012308 0.261E-04 315.7877
186 -552.024721 0.164E-03 0.377497 0.112E-02 0.012309 0.258E-04 316.7962
189 -552.024734 0.162E-03 0.377537 0.110E-02 0.012312 0.255E-04 318.4484
191 -552.024721 0.162E-03 0.377427 0.110E-02 0.012311 0.255E-04 319.9274
193 -552.024748 0.159E-03 0.377596 0.109E-02 0.012315 0.251E-04 321.5783
196 -552.024741 0.159E-03 0.377585 0.109E-02 0.012314 0.251E-04 323.0445
198 -552.024741 0.158E-03 0.377598 0.108E-02 0.012313 0.248E-04 324.9733
202 -552.024720 0.156E-03 0.377448 0.107E-02 0.012310 0.244E-04 326.1205
205 -552.024726 0.156E-03 0.377468 0.107E-02 0.012311 0.243E-04 327.6962
208 -552.024729 0.155E-03 0.377489 0.106E-02 0.012312 0.243E-04 329.1649
213 -552.024701 0.155E-03 0.377305 0.106E-02 0.012307 0.242E-04 330.9162
215 -552.024689 0.152E-03 0.377214 0.104E-02 0.012306 0.239E-04 332.3132
216 -552.024678 0.152E-03 0.377145 0.104E-02 0.012304 0.239E-04 333.4144
220 -552.024685 0.150E-03 0.377166 0.103E-02 0.012305 0.236E-04 335.2978
221 -552.024681 0.150E-03 0.377149 0.102E-02 0.012305 0.235E-04 336.5798
226 -552.024663 0.149E-03 0.377024 0.102E-02 0.012302 0.235E-04 338.1926
228 -552.024664 0.148E-03 0.377039 0.101E-02 0.012302 0.233E-04 339.7163
229 -552.024663 0.147E-03 0.377027 0.101E-02 0.012302 0.232E-04 340.7238
232 -552.024671 0.145E-03 0.377105 0.989E-03 0.012303 0.229E-04 342.4901
235 -552.024647 0.144E-03 0.376952 0.982E-03 0.012299 0.228E-04 343.8571
239 -552.024632 0.142E-03 0.376822 0.970E-03 0.012297 0.225E-04 344.9951
241 -552.024648 0.142E-03 0.376925 0.967E-03 0.012300 0.224E-04 346.0565
244 -552.024648 0.140E-03 0.376923 0.955E-03 0.012300 0.221E-04 347.2915
247 -552.024639 0.138E-03 0.376886 0.942E-03 0.012298 0.219E-04 348.6501
250 -552.024635 0.137E-03 0.376847 0.932E-03 0.012297 0.216E-04 349.7634
253 -552.024645 0.137E-03 0.376931 0.933E-03 0.012298 0.215E-04 351.6135
256 -552.024641 0.135E-03 0.376893 0.925E-03 0.012298 0.213E-04 353.0660
258 -552.024663 0.135E-03 0.377035 0.924E-03 0.012302 0.213E-04 354.4561
260 -552.024659 0.134E-03 0.377025 0.917E-03 0.012301 0.212E-04 355.8866
263 -552.024684 0.133E-03 0.377173 0.906E-03 0.012305 0.210E-04 358.3879
267 -552.024737 0.134E-03 0.377521 0.911E-03 0.012313 0.213E-04 360.2005
271 -552.024735 0.134E-03 0.377503 0.909E-03 0.012313 0.213E-04 361.9173
272 -552.024738 0.134E-03 0.377528 0.906E-03 0.012313 0.212E-04 363.2425
277 -552.024723 0.132E-03 0.377454 0.896E-03 0.012311 0.210E-04 364.8958
280 -552.024698 0.129E-03 0.377295 0.878E-03 0.012306 0.204E-04 366.4134
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.230999286979554E-002
-------
.. >>>>> [ RES MEM : 4.807575 GB ] [ VIRT MEM : 14.779488 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1248.699979 s ] [ CPU TIME: 83966.985387 s ] <<<<< ..
* Number of generators 327678
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.807575 GB ] [ VIRT MEM : 14.779488 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1248.709349 s ] [ CPU TIME: 83966.994632 s ] <<<<< ..
* Number of selectors 327678
* pt2_n_tasks_max 33
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9069273053506324
Summary at N_det = 327680
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.95849455
# PT2 -0.06622747 0.00012989
# rPT2 -0.06542212 0.00012831
#
# E+PT2 -552.02472201 0.00012989
# E+rPT2 -552.02391667 0.00012831
# ============ =============================
N_det = 327680
N_states = 1
* State 1
< S^2 > = 4.327098538641367E-003
E = -551.958494548005
Variance = 0.377455871301169 +/- 8.829107866107698E-004
PT norm = 0.110950407253852 +/- 9.240959458181193E-005
PT2 = -6.622746661979625E-002 +/- 1.298853858572417E-004
rPT2 = -6.542212077947403E-002 +/- 1.283059406427767E-004
E+PT2 = -552.024722014624 +/- 1.298853858572417E-004
E+rPT2 = -552.023916668784 +/- 1.283059406427767E-004
-----
Energy components
=================
State 1
---------
Vnn = 202.700650649077
Ven = -1710.69121754811
Vee = 404.065487914408
Vecp = 0.000000000000000E+000
T = 551.966584436621
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0746 -552.05001708
-0.0857 -552.04803291
-0.0992 -552.04659773
-0.1153 -552.04661340
-0.1364 -552.04572294
-0.1630 -552.04444401
-0.1949 -552.04346267
=========== ===================
* Number of unique alpha determinants 70038
* Number of unique beta determinants 70050
.. >>>>> [ RES MEM : 4.251045 GB ] [ VIRT MEM : 14.212833 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1355.920178 s ] [ CPU TIME: 84369.809953 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) 1.285800140351057
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -551.9584945480 0.004327 0.237E-02
1 -551.9697692384 0.004146 0.156E-03
2 -551.9699625654 0.004166 0.111E-04
3 -551.9699881689 0.004205 0.132E-05
4 -551.9699918900 0.004215 0.197E-06
5 -551.9699924782 0.004216 0.284E-07
6 -551.9699925644 0.004217 0.432E-08
7 -551.9699925774 0.004218 0.656E-09
8 -551.9699925794 0.004219 0.911E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.842392 GB ] [ VIRT MEM : 14.983448 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2309.433045 s ] [ CPU TIME: 85940.453672 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.236889 GB ] [ VIRT MEM : 14.200722 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2309.490676 s ] [ CPU TIME: 85947.829377 s ] <<<<< ..
* Energy of state 1 -551.9699925793668
* S^2 of state 1 0.4218512284632828E-02
* Saved determinants 655360
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 4.226017 GB ] [ VIRT MEM : 14.199535 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2315.098088 s ] [ CPU TIME: 86092.833929 s ] <<<<< ..
* Number of generators 655360
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.203037 GB ] [ VIRT MEM : 14.167892 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2315.509793 s ] [ CPU TIME: 86145.531933 s ] <<<<< ..
* Number of selectors 655360
* pt2_n_tasks_max 66
* PT2 Energy denominator -551.9699925793668
.. >>>>> [ RES MEM : 4.271984 GB ] [ VIRT MEM : 14.235882 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2315.711395 s ] [ CPU TIME: 86171.334281 s ] <<<<< ..
* Number of generators 655360
* Number of comb teeth 100
.. >>>>> [ RES MEM : 4.271984 GB ] [ VIRT MEM : 14.235882 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2315.719618 s ] [ CPU TIME: 86172.386769 s ] <<<<< ..
* Number of selectors 655360
* pt2_n_tasks_max 66
* Number of tasks 720248
* Number of fragmented tasks 6436
* Number of threads for PT2 128
* Memory (Gb) 12.58426660001278
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -552.033340 0.176E-02 0.376963 0.135E-01 0.011263 0.200E-03 149.8639
4 -552.031189 0.262E-02 0.363112 0.176E-01 0.010912 0.406E-03 171.9640
5 -552.029506 0.267E-02 0.350769 0.187E-01 0.010679 0.396E-03 191.4121
6 -552.029225 0.217E-02 0.348577 0.153E-01 0.010641 0.321E-03 211.4272
7 -552.029173 0.182E-02 0.348709 0.128E-01 0.010613 0.271E-03 224.0741
8 -552.028916 0.159E-02 0.347664 0.111E-01 0.010556 0.241E-03 240.9238
9 -552.028130 0.161E-02 0.341791 0.114E-01 0.010453 0.236E-03 255.4164
10 -552.028173 0.143E-02 0.341624 0.101E-01 0.010473 0.209E-03 259.4501
11 -552.028357 0.128E-02 0.342921 0.903E-02 0.010495 0.187E-03 263.4481
12 -552.027984 0.123E-02 0.340774 0.853E-02 0.010429 0.183E-03 270.2396
13 -552.027525 0.122E-02 0.337744 0.839E-02 0.010354 0.184E-03 274.6328
14 -552.027547 0.112E-02 0.337414 0.772E-02 0.010369 0.171E-03 282.6812
15 -552.027422 0.105E-02 0.336763 0.721E-02 0.010343 0.163E-03 290.1270
17 -552.027097 0.971E-03 0.334387 0.672E-02 0.010299 0.147E-03 294.2377
18 -552.027115 0.914E-03 0.334252 0.632E-02 0.010312 0.139E-03 298.7138
19 -552.027240 0.873E-03 0.334902 0.601E-02 0.010335 0.134E-03 308.6865
20 -552.027512 0.876E-03 0.336730 0.601E-02 0.010378 0.134E-03 318.3160
21 -552.027376 0.844E-03 0.335487 0.585E-02 0.010366 0.128E-03 320.3446
22 -552.027392 0.800E-03 0.335326 0.556E-02 0.010376 0.122E-03 326.0627
23 -552.027257 0.776E-03 0.334637 0.535E-02 0.010349 0.119E-03 327.5555
24 -552.027383 0.747E-03 0.335494 0.515E-02 0.010367 0.114E-03 331.7277
25 -552.027376 0.716E-03 0.335397 0.494E-02 0.010368 0.110E-03 334.9270
26 -552.027293 0.693E-03 0.334711 0.479E-02 0.010358 0.106E-03 337.8658
27 -552.027485 0.686E-03 0.336313 0.479E-02 0.010380 0.104E-03 347.1662
28 -552.027284 0.691E-03 0.334796 0.486E-02 0.010353 0.104E-03 354.1737
29 -552.027396 0.677E-03 0.335713 0.475E-02 0.010365 0.102E-03 359.5357
30 -552.027490 0.661E-03 0.336237 0.462E-02 0.010382 0.997E-04 368.6512
31 -552.027506 0.638E-03 0.336480 0.445E-02 0.010380 0.965E-04 370.0096
32 -552.027529 0.619E-03 0.336771 0.429E-02 0.010379 0.941E-04 374.9548
33 -552.027569 0.603E-03 0.336997 0.418E-02 0.010387 0.916E-04 378.3170
34 -552.027618 0.587E-03 0.337437 0.408E-02 0.010392 0.890E-04 383.1796
35 -552.027573 0.574E-03 0.337141 0.400E-02 0.010384 0.865E-04 386.8241
36 -552.027436 0.575E-03 0.336281 0.398E-02 0.010361 0.874E-04 389.4372
37 -552.027455 0.559E-03 0.336451 0.388E-02 0.010363 0.850E-04 391.3992
38 -552.027354 0.551E-03 0.335855 0.381E-02 0.010346 0.839E-04 392.8436
39 -552.027361 0.537E-03 0.335845 0.371E-02 0.010348 0.817E-04 394.9651
40 -552.027319 0.525E-03 0.335641 0.364E-02 0.010339 0.795E-04 398.4689
41 -552.027199 0.526E-03 0.334722 0.366E-02 0.010323 0.792E-04 402.4303
42 -552.027145 0.515E-03 0.334370 0.358E-02 0.010315 0.777E-04 406.1441
43 -552.027112 0.504E-03 0.334137 0.351E-02 0.010309 0.760E-04 410.7529
44 -552.027056 0.495E-03 0.333781 0.344E-02 0.010301 0.747E-04 412.0838
45 -552.027066 0.483E-03 0.333777 0.336E-02 0.010304 0.731E-04 414.7440
46 -552.027130 0.476E-03 0.334269 0.331E-02 0.010312 0.718E-04 415.8737
47 -552.027094 0.466E-03 0.334114 0.323E-02 0.010306 0.705E-04 419.6417
48 -552.027176 0.463E-03 0.334765 0.323E-02 0.010316 0.698E-04 422.2051
49 -552.027122 0.457E-03 0.334430 0.318E-02 0.010307 0.689E-04 423.7054
50 -552.027177 0.445E-03 0.334748 0.308E-02 0.010317 0.674E-04 427.3954
51 -552.027265 0.443E-03 0.335394 0.305E-02 0.010328 0.675E-04 430.0764
52 -552.027368 0.446E-03 0.336024 0.305E-02 0.010346 0.686E-04 432.0106
53 -552.027315 0.438E-03 0.335766 0.299E-02 0.010336 0.677E-04 433.3883
54 -552.027279 0.432E-03 0.335514 0.294E-02 0.010331 0.666E-04 436.1633
55 -552.027246 0.425E-03 0.335292 0.289E-02 0.010325 0.656E-04 437.7252
56 -552.027254 0.414E-03 0.335286 0.281E-02 0.010328 0.643E-04 439.1089
58 -552.027250 0.400E-03 0.335264 0.271E-02 0.010327 0.621E-04 442.9023
60 -552.027242 0.389E-03 0.335177 0.265E-02 0.010326 0.600E-04 445.0675
62 -552.027387 0.396E-03 0.336257 0.271E-02 0.010347 0.609E-04 448.2913
63 -552.027364 0.390E-03 0.336132 0.267E-02 0.010342 0.601E-04 451.7098
67 -552.027309 0.369E-03 0.335574 0.251E-02 0.010338 0.571E-04 454.2829
68 -552.027277 0.365E-03 0.335357 0.249E-02 0.010333 0.565E-04 455.4909
69 -552.027350 0.367E-03 0.335863 0.250E-02 0.010344 0.567E-04 459.3938
71 -552.027399 0.360E-03 0.336190 0.246E-02 0.010352 0.556E-04 462.6270
73 -552.027330 0.356E-03 0.335612 0.244E-02 0.010343 0.549E-04 464.3704
74 -552.027322 0.351E-03 0.335624 0.241E-02 0.010341 0.542E-04 467.2503
75 -552.027320 0.346E-03 0.335521 0.238E-02 0.010343 0.535E-04 468.5550
76 -552.027292 0.343E-03 0.335262 0.236E-02 0.010340 0.529E-04 470.4160
77 -552.027241 0.342E-03 0.334935 0.235E-02 0.010332 0.528E-04 472.9765
78 -552.027197 0.339E-03 0.334630 0.233E-02 0.010325 0.523E-04 475.4496
80 -552.027182 0.330E-03 0.334422 0.228E-02 0.010326 0.510E-04 480.0680
82 -552.027259 0.327E-03 0.334945 0.225E-02 0.010337 0.505E-04 483.4671
84 -552.027312 0.321E-03 0.335389 0.222E-02 0.010343 0.496E-04 485.3048
85 -552.027265 0.321E-03 0.335089 0.221E-02 0.010336 0.496E-04 486.8280
86 -552.027330 0.324E-03 0.335557 0.223E-02 0.010345 0.498E-04 490.5124
87 -552.027337 0.320E-03 0.335569 0.221E-02 0.010346 0.493E-04 492.2776
89 -552.027334 0.313E-03 0.335561 0.216E-02 0.010345 0.482E-04 494.1386
91 -552.027306 0.306E-03 0.335392 0.212E-02 0.010340 0.471E-04 498.3427
92 -552.027284 0.304E-03 0.335268 0.210E-02 0.010336 0.467E-04 499.4054
93 -552.027350 0.308E-03 0.335671 0.211E-02 0.010347 0.475E-04 501.7286
95 -552.027385 0.302E-03 0.335955 0.208E-02 0.010352 0.466E-04 503.5254
96 -552.027370 0.299E-03 0.335855 0.206E-02 0.010349 0.462E-04 504.9586
97 -552.027367 0.296E-03 0.335819 0.204E-02 0.010349 0.457E-04 507.7956
98 -552.027358 0.293E-03 0.335809 0.202E-02 0.010346 0.450E-04 509.0965
100 -552.027314 0.290E-03 0.335486 0.200E-02 0.010340 0.446E-04 510.7607
103 -552.027263 0.284E-03 0.335191 0.195E-02 0.010332 0.438E-04 515.2456
104 -552.027288 0.282E-03 0.335362 0.194E-02 0.010335 0.435E-04 517.9995
105 -552.027267 0.282E-03 0.335182 0.195E-02 0.010333 0.432E-04 521.1345
107 -552.027269 0.285E-03 0.335266 0.198E-02 0.010331 0.433E-04 522.7162
109 -552.027315 0.283E-03 0.335492 0.196E-02 0.010340 0.432E-04 525.5838
111 -552.027336 0.278E-03 0.335642 0.193E-02 0.010344 0.425E-04 528.1178
113 -552.027341 0.273E-03 0.335716 0.190E-02 0.010344 0.418E-04 531.5785
114 -552.027346 0.271E-03 0.335764 0.189E-02 0.010344 0.414E-04 533.3554
116 -552.027357 0.269E-03 0.335881 0.187E-02 0.010345 0.411E-04 534.7729
118 -552.027282 0.270E-03 0.335347 0.188E-02 0.010334 0.411E-04 537.1763
120 -552.027293 0.268E-03 0.335419 0.187E-02 0.010336 0.409E-04 540.5183
122 -552.027261 0.266E-03 0.335253 0.185E-02 0.010330 0.406E-04 542.4107
123 -552.027251 0.264E-03 0.335181 0.184E-02 0.010328 0.403E-04 545.2624
124 -552.027220 0.264E-03 0.334964 0.184E-02 0.010324 0.402E-04 548.4411
125 -552.027232 0.262E-03 0.335016 0.182E-02 0.010326 0.400E-04 550.6154
126 -552.027259 0.261E-03 0.335208 0.182E-02 0.010331 0.399E-04 552.5199
128 -552.027249 0.257E-03 0.335171 0.179E-02 0.010329 0.393E-04 556.5085
131 -552.027248 0.257E-03 0.335106 0.178E-02 0.010330 0.394E-04 557.6672
133 -552.027307 0.260E-03 0.335507 0.181E-02 0.010339 0.397E-04 558.9107
134 -552.027305 0.258E-03 0.335528 0.180E-02 0.010338 0.394E-04 560.4849
135 -552.027308 0.257E-03 0.335551 0.179E-02 0.010338 0.391E-04 561.7436
136 -552.027280 0.256E-03 0.335381 0.178E-02 0.010333 0.391E-04 563.1940
137 -552.027274 0.254E-03 0.335335 0.177E-02 0.010332 0.388E-04 565.8908
138 -552.027239 0.255E-03 0.335088 0.177E-02 0.010327 0.389E-04 566.9162
141 -552.027244 0.249E-03 0.335146 0.173E-02 0.010327 0.380E-04 569.2429
142 -552.027209 0.249E-03 0.334902 0.173E-02 0.010322 0.381E-04 571.7816
143 -552.027213 0.248E-03 0.334909 0.172E-02 0.010323 0.378E-04 573.4891
145 -552.027198 0.245E-03 0.334851 0.170E-02 0.010320 0.374E-04 574.8597
146 -552.027176 0.244E-03 0.334713 0.169E-02 0.010316 0.373E-04 576.1798
147 -552.027177 0.242E-03 0.334751 0.168E-02 0.010316 0.371E-04 578.8752
149 -552.027182 0.240E-03 0.334797 0.166E-02 0.010316 0.368E-04 582.8250
152 -552.027277 0.242E-03 0.335456 0.168E-02 0.010330 0.370E-04 586.0848
153 -552.027252 0.241E-03 0.335278 0.167E-02 0.010327 0.369E-04 588.2543
154 -552.027232 0.241E-03 0.335143 0.167E-02 0.010324 0.368E-04 590.5511
155 -552.027261 0.241E-03 0.335343 0.167E-02 0.010328 0.368E-04 593.1057
156 -552.027250 0.240E-03 0.335244 0.166E-02 0.010327 0.366E-04 594.2512
157 -552.027237 0.237E-03 0.335107 0.165E-02 0.010327 0.361E-04 595.6205
158 -552.027230 0.235E-03 0.335078 0.164E-02 0.010325 0.359E-04 596.7436
159 -552.027234 0.234E-03 0.335079 0.162E-02 0.010326 0.357E-04 597.9327
160 -552.027244 0.233E-03 0.335154 0.162E-02 0.010328 0.355E-04 599.5873
162 -552.027258 0.231E-03 0.335293 0.160E-02 0.010329 0.352E-04 600.9502
163 -552.027244 0.230E-03 0.335183 0.160E-02 0.010327 0.350E-04 603.5290
165 -552.027244 0.227E-03 0.335139 0.158E-02 0.010328 0.346E-04 606.0208
167 -552.027228 0.225E-03 0.335101 0.156E-02 0.010324 0.344E-04 607.1334
168 -552.027226 0.223E-03 0.335089 0.155E-02 0.010323 0.342E-04 609.2397
169 -552.027218 0.222E-03 0.335001 0.154E-02 0.010323 0.340E-04 610.3326
170 -552.027197 0.222E-03 0.334838 0.154E-02 0.010320 0.339E-04 612.8886
171 -552.027197 0.220E-03 0.334845 0.153E-02 0.010320 0.337E-04 614.4036
172 -552.027209 0.219E-03 0.334963 0.153E-02 0.010321 0.335E-04 616.6522
174 -552.027160 0.220E-03 0.334635 0.153E-02 0.010313 0.336E-04 620.9855
176 -552.027182 0.218E-03 0.334795 0.152E-02 0.010316 0.333E-04 622.4352
177 -552.027189 0.217E-03 0.334849 0.151E-02 0.010317 0.331E-04 623.4386
179 -552.027190 0.212E-03 0.334887 0.148E-02 0.010317 0.324E-04 624.5874
181 -552.027231 0.212E-03 0.335150 0.148E-02 0.010324 0.324E-04 627.4552
182 -552.027240 0.211E-03 0.335190 0.147E-02 0.010326 0.323E-04 629.2061
185 -552.027252 0.209E-03 0.335233 0.146E-02 0.010329 0.317E-04 630.6187
186 -552.027266 0.208E-03 0.335316 0.145E-02 0.010331 0.317E-04 631.7632
188 -552.027289 0.206E-03 0.335440 0.144E-02 0.010336 0.315E-04 633.6124
189 -552.027301 0.206E-03 0.335537 0.143E-02 0.010337 0.314E-04 634.7481
190 -552.027332 0.207E-03 0.335773 0.145E-02 0.010341 0.315E-04 636.6433
191 -552.027333 0.206E-03 0.335774 0.144E-02 0.010341 0.313E-04 638.0354
193 -552.027360 0.203E-03 0.335968 0.141E-02 0.010345 0.310E-04 640.1381
194 -552.027362 0.202E-03 0.336001 0.141E-02 0.010345 0.308E-04 643.1596
197 -552.027349 0.200E-03 0.335893 0.139E-02 0.010344 0.305E-04 644.5167
198 -552.027380 0.201E-03 0.336086 0.140E-02 0.010348 0.307E-04 645.8665
201 -552.027434 0.201E-03 0.336441 0.139E-02 0.010357 0.307E-04 647.3594
203 -552.027428 0.199E-03 0.336438 0.138E-02 0.010355 0.304E-04 649.3923
206 -552.027404 0.197E-03 0.336255 0.137E-02 0.010352 0.301E-04 651.0479
207 -552.027396 0.196E-03 0.336192 0.136E-02 0.010351 0.300E-04 652.5791
210 -552.027370 0.194E-03 0.336016 0.135E-02 0.010347 0.297E-04 654.2488
213 -552.027386 0.192E-03 0.336126 0.134E-02 0.010349 0.294E-04 655.3184
214 -552.027387 0.191E-03 0.336128 0.133E-02 0.010350 0.293E-04 656.6896
215 -552.027395 0.191E-03 0.336193 0.133E-02 0.010351 0.292E-04 658.2699
216 -552.027399 0.188E-03 0.336230 0.131E-02 0.010351 0.288E-04 659.5787
217 -552.027393 0.188E-03 0.336217 0.130E-02 0.010350 0.287E-04 660.9041
218 -552.027401 0.187E-03 0.336270 0.130E-02 0.010350 0.286E-04 662.8335
221 -552.027441 0.186E-03 0.336535 0.129E-02 0.010357 0.285E-04 665.7064
224 -552.027432 0.184E-03 0.336473 0.128E-02 0.010356 0.282E-04 668.3465
226 -552.027446 0.183E-03 0.336578 0.127E-02 0.010358 0.281E-04 669.4703
227 -552.027466 0.183E-03 0.336742 0.127E-02 0.010360 0.281E-04 670.8665
228 -552.027467 0.182E-03 0.336770 0.126E-02 0.010359 0.280E-04 672.0817
229 -552.027471 0.181E-03 0.336800 0.126E-02 0.010360 0.279E-04 673.8003
231 -552.027454 0.180E-03 0.336712 0.125E-02 0.010357 0.277E-04 675.9764
232 -552.027449 0.180E-03 0.336685 0.124E-02 0.010356 0.276E-04 677.4408
234 -552.027425 0.179E-03 0.336509 0.124E-02 0.010352 0.275E-04 678.6210
236 -552.027435 0.178E-03 0.336614 0.123E-02 0.010353 0.273E-04 679.9796
239 -552.027457 0.176E-03 0.336768 0.122E-02 0.010357 0.271E-04 681.2337
241 -552.027482 0.175E-03 0.336897 0.121E-02 0.010361 0.269E-04 682.6230
244 -552.027506 0.175E-03 0.337046 0.121E-02 0.010365 0.270E-04 684.7014
247 -552.027492 0.174E-03 0.336962 0.120E-02 0.010363 0.267E-04 687.8238
250 -552.027483 0.172E-03 0.336942 0.119E-02 0.010361 0.264E-04 688.9873
251 -552.027481 0.171E-03 0.336928 0.119E-02 0.010360 0.263E-04 690.9773
253 -552.027461 0.171E-03 0.336801 0.118E-02 0.010357 0.263E-04 692.4125
255 -552.027480 0.168E-03 0.336953 0.117E-02 0.010359 0.259E-04 693.6130
257 -552.027482 0.168E-03 0.336956 0.116E-02 0.010360 0.258E-04 695.5560
258 -552.027479 0.167E-03 0.336932 0.115E-02 0.010359 0.257E-04 697.3412
259 -552.027489 0.167E-03 0.337022 0.115E-02 0.010361 0.257E-04 698.6731
260 -552.027482 0.166E-03 0.336958 0.115E-02 0.010360 0.256E-04 699.7345
263 -552.027480 0.164E-03 0.336929 0.114E-02 0.010360 0.253E-04 701.7630
264 -552.027472 0.164E-03 0.336874 0.114E-02 0.010359 0.253E-04 703.4939
266 -552.027483 0.163E-03 0.336980 0.113E-02 0.010360 0.251E-04 705.1902
268 -552.027464 0.163E-03 0.336853 0.113E-02 0.010356 0.250E-04 706.8679
270 -552.027458 0.162E-03 0.336839 0.112E-02 0.010355 0.249E-04 708.1181
271 -552.027445 0.162E-03 0.336737 0.112E-02 0.010353 0.249E-04 709.2777
272 -552.027446 0.161E-03 0.336732 0.112E-02 0.010354 0.248E-04 710.8800
275 -552.027436 0.161E-03 0.336673 0.112E-02 0.010352 0.248E-04 712.4526
277 -552.027437 0.160E-03 0.336691 0.111E-02 0.010352 0.247E-04 714.1282
279 -552.027446 0.159E-03 0.336783 0.110E-02 0.010353 0.245E-04 715.1311
281 -552.027432 0.159E-03 0.336686 0.110E-02 0.010351 0.244E-04 716.7370
284 -552.027436 0.157E-03 0.336740 0.109E-02 0.010351 0.241E-04 718.3871
287 -552.027448 0.156E-03 0.336830 0.108E-02 0.010352 0.239E-04 720.2452
288 -552.027446 0.155E-03 0.336813 0.108E-02 0.010352 0.239E-04 721.5280
290 -552.027446 0.154E-03 0.336843 0.107E-02 0.010352 0.237E-04 722.8402
292 -552.027454 0.153E-03 0.336906 0.106E-02 0.010353 0.236E-04 724.0604
293 -552.027470 0.153E-03 0.337027 0.107E-02 0.010355 0.236E-04 725.4054
294 -552.027466 0.153E-03 0.336996 0.106E-02 0.010354 0.235E-04 726.9516
297 -552.027501 0.150E-03 0.337248 0.104E-02 0.010359 0.231E-04 728.1385
299 -552.027497 0.149E-03 0.337230 0.103E-02 0.010358 0.230E-04 730.2858
302 -552.027481 0.148E-03 0.337129 0.103E-02 0.010356 0.228E-04 732.4400
306 -552.027478 0.146E-03 0.337093 0.102E-02 0.010356 0.226E-04 734.1684
307 -552.027473 0.146E-03 0.337064 0.101E-02 0.010355 0.226E-04 735.5639
310 -552.027470 0.145E-03 0.337063 0.100E-02 0.010354 0.224E-04 737.9113
311 -552.027469 0.144E-03 0.337066 0.100E-02 0.010354 0.223E-04 739.1836
313 -552.027472 0.143E-03 0.337105 0.995E-03 0.010354 0.222E-04 740.5410
316 -552.027458 0.142E-03 0.336985 0.989E-03 0.010352 0.220E-04 742.6665
317 -552.027466 0.142E-03 0.337027 0.986E-03 0.010354 0.220E-04 743.8099
319 -552.027476 0.141E-03 0.337076 0.982E-03 0.010355 0.219E-04 744.8659
322 -552.027456 0.139E-03 0.336957 0.965E-03 0.010352 0.214E-04 747.6849
325 -552.027437 0.138E-03 0.336842 0.959E-03 0.010349 0.213E-04 749.7214
328 -552.027415 0.138E-03 0.336688 0.959E-03 0.010346 0.213E-04 751.2096
329 -552.027408 0.138E-03 0.336645 0.957E-03 0.010345 0.212E-04 752.4471
331 -552.027400 0.138E-03 0.336589 0.956E-03 0.010343 0.212E-04 753.9984
335 -552.027421 0.138E-03 0.336729 0.959E-03 0.010346 0.212E-04 755.9327
339 -552.027417 0.137E-03 0.336720 0.956E-03 0.010346 0.211E-04 757.0000
342 -552.027448 0.136E-03 0.336957 0.945E-03 0.010349 0.208E-04 758.8732
344 -552.027450 0.135E-03 0.336979 0.940E-03 0.010350 0.207E-04 760.3356
347 -552.027464 0.135E-03 0.337084 0.941E-03 0.010352 0.207E-04 762.0135
349 -552.027470 0.134E-03 0.337118 0.937E-03 0.010353 0.206E-04 763.0462
350 -552.027476 0.134E-03 0.337155 0.935E-03 0.010353 0.205E-04 764.6938
352 -552.027481 0.133E-03 0.337197 0.931E-03 0.010354 0.205E-04 765.7841
356 -552.027501 0.133E-03 0.337332 0.926E-03 0.010357 0.203E-04 766.8796
357 -552.027501 0.132E-03 0.337331 0.923E-03 0.010357 0.203E-04 768.1066
358 -552.027496 0.132E-03 0.337308 0.921E-03 0.010356 0.202E-04 769.6464
359 -552.027494 0.132E-03 0.337283 0.919E-03 0.010356 0.202E-04 771.9892
364 -552.027498 0.131E-03 0.337314 0.913E-03 0.010357 0.201E-04 773.4722
367 -552.027491 0.130E-03 0.337246 0.908E-03 0.010356 0.200E-04 774.8637
369 -552.027482 0.130E-03 0.337192 0.905E-03 0.010354 0.199E-04 775.9592
371 -552.027478 0.129E-03 0.337141 0.902E-03 0.010354 0.199E-04 777.1948
372 -552.027480 0.129E-03 0.337155 0.900E-03 0.010355 0.198E-04 778.4733
374 -552.027462 0.129E-03 0.337061 0.899E-03 0.010351 0.199E-04 779.6543
378 -552.027463 0.128E-03 0.337058 0.892E-03 0.010352 0.197E-04 781.7291
380 -552.027470 0.128E-03 0.337093 0.888E-03 0.010353 0.196E-04 783.0864
382 -552.027473 0.127E-03 0.337119 0.884E-03 0.010353 0.195E-04 784.6302
385 -552.027479 0.127E-03 0.337173 0.882E-03 0.010354 0.195E-04 785.9912
386 -552.027475 0.127E-03 0.337151 0.880E-03 0.010353 0.195E-04 787.0227
388 -552.027469 0.126E-03 0.337102 0.876E-03 0.010352 0.194E-04 788.7608
391 -552.027492 0.123E-03 0.337261 0.856E-03 0.010356 0.188E-04 789.9391
393 -552.027520 0.124E-03 0.337494 0.868E-03 0.010360 0.189E-04 791.5063
394 -552.027516 0.123E-03 0.337469 0.866E-03 0.010359 0.188E-04 792.8395
395 -552.027509 0.123E-03 0.337413 0.866E-03 0.010358 0.188E-04 793.9035
399 -552.027501 0.122E-03 0.337339 0.858E-03 0.010357 0.187E-04 795.1241
402 -552.027490 0.122E-03 0.337256 0.854E-03 0.010356 0.186E-04 796.6486
403 -552.027484 0.121E-03 0.337222 0.852E-03 0.010355 0.186E-04 797.7493
405 -552.027476 0.121E-03 0.337164 0.850E-03 0.010354 0.185E-04 799.6398
409 -552.027474 0.121E-03 0.337156 0.849E-03 0.010353 0.185E-04 800.8735
411 -552.027467 0.121E-03 0.337103 0.849E-03 0.010352 0.185E-04 802.3056
414 -552.027486 0.121E-03 0.337219 0.846E-03 0.010355 0.185E-04 804.4951
418 -552.027509 0.121E-03 0.337363 0.843E-03 0.010359 0.184E-04 806.1028
421 -552.027516 0.120E-03 0.337414 0.838E-03 0.010360 0.184E-04 807.3987
423 -552.027516 0.120E-03 0.337430 0.837E-03 0.010360 0.183E-04 809.8737
427 -552.027504 0.119E-03 0.337338 0.832E-03 0.010358 0.182E-04 811.0961
430 -552.027491 0.119E-03 0.337234 0.831E-03 0.010356 0.182E-04 812.8022
432 -552.027492 0.118E-03 0.337231 0.827E-03 0.010356 0.181E-04 813.9521
433 -552.027493 0.118E-03 0.337241 0.825E-03 0.010357 0.181E-04 815.1475
438 -552.027492 0.117E-03 0.337213 0.821E-03 0.010357 0.180E-04 816.6862
440 -552.027484 0.117E-03 0.337149 0.819E-03 0.010356 0.179E-04 818.1539
442 -552.027473 0.117E-03 0.337077 0.818E-03 0.010354 0.179E-04 819.2703
446 -552.027477 0.115E-03 0.337069 0.803E-03 0.010356 0.176E-04 820.9859
447 -552.027472 0.115E-03 0.337031 0.802E-03 0.010355 0.176E-04 822.1408
451 -552.027464 0.114E-03 0.336969 0.797E-03 0.010354 0.174E-04 823.1819
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.035395598420942E-002
-------
.. >>>>> [ RES MEM : 3.579018 GB ] [ VIRT MEM : 13.554943 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3143.277139 s ] [ CPU TIME: 191349.510876 s ] <<<<< ..
* Number of generators 655360
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.578785 GB ] [ VIRT MEM : 13.554474 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3143.292607 s ] [ CPU TIME: 191349.526221 s ] <<<<< ..
* Number of selectors 655360
* pt2_n_tasks_max 66
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9194154875091289
Summary at N_det = 655360
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.96999258
# PT2 -0.05747135 0.00011397
# rPT2 -0.05688239 0.00011280
#
# E+PT2 -552.02746393 0.00011397
# E+rPT2 -552.02687497 0.00011280
# ============ =============================
N_det = 655360
N_states = 1
* State 1
< S^2 > = 4.218512284632828E-003
E = -551.969992579367
Variance = 0.336968903901513 +/- 7.972807058629363E-004
PT norm = 0.101754390491071 +/- 8.572346385000846E-005
PT2 = -5.747135121232404E-002 +/- 1.139675305519748E-004
rPT2 = -5.688239341463246E-002 +/- 1.127996083718566E-004
E+PT2 = -552.027463930579 +/- 1.139675305519748E-004
E+rPT2 = -552.026874972781 +/- 1.127996083718566E-004
-----
Energy components
=================
State 1
---------
Vnn = 202.700650649077
Ven = -1710.68698796769
Vee = 404.033812227579
Vecp = 0.000000000000000E+000
T = 551.982532511668
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0654 -552.04657998
-0.0746 -552.04822976
-0.0857 -552.04777737
-0.0992 -552.04690460
-0.1153 -552.04682303
-0.1364 -552.04608221
-0.1630 -552.04496855
=========== ===================
* Number of unique alpha determinants 117080
* Number of unique beta determinants 117083
.. >>>>> [ RES MEM : 3.825516 GB ] [ VIRT MEM : 13.848434 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3437.572475 s ] [ CPU TIME: 192002.491080 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) 2.450642004609108
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -551.9699925794 0.004219 0.207E-02
1 -551.9802856418 0.003940 0.151E-03
2 -551.9804716857 0.003963 0.981E-05
3 -551.9804967767 0.004000 0.162E-05
4 -551.9805012408 0.004011 0.283E-06
5 -551.9805020234 0.004013 0.442E-07
6 -551.9805021568 0.004014 0.828E-08
7 -551.9805021813 0.004015 0.150E-08
8 -551.9805021858 0.004015 0.258E-09
9 -551.9805021866 0.004015 0.371E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 5.317513 GB ] [ VIRT MEM : 15.628819 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6333.335944 s ] [ CPU TIME: 196185.465921 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.048061 GB ] [ VIRT MEM : 14.064842 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6333.443548 s ] [ CPU TIME: 196199.239299 s ] <<<<< ..
* Energy of state 1 -551.9805021865886
* S^2 of state 1 0.4015054251631149E-02
* Saved determinants 1310720
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 4.032223 GB ] [ VIRT MEM : 14.064842 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6341.632477 s ] [ CPU TIME: 196315.855266 s ] <<<<< ..
* Number of generators 1310719
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.786346 GB ] [ VIRT MEM : 13.801601 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6342.439979 s ] [ CPU TIME: 196395.223886 s ] <<<<< ..
* Number of selectors 1310719
* pt2_n_tasks_max 132
* PT2 Energy denominator -551.9805021865886
.. >>>>> [ RES MEM : 3.981899 GB ] [ VIRT MEM : 13.998390 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6342.939213 s ] [ CPU TIME: 196452.107885 s ] <<<<< ..
* Number of generators 1310719
* Number of comb teeth 100
.. >>>>> [ RES MEM : 3.981899 GB ] [ VIRT MEM : 13.998390 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6342.965276 s ] [ CPU TIME: 196452.133823 s ] <<<<< ..
* Number of selectors 1310719
* pt2_n_tasks_max 132
* Number of tasks 1422234
* Number of fragmented tasks 6977
* Number of threads for PT2 128
* Memory (Gb) 25.16010348919779
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -552.033534 0.834E-03 0.320354 0.258E-02 0.009222 0.214E-03 399.2350
4 -552.032926 0.879E-03 0.316792 0.430E-02 0.009123 0.182E-03 463.7960
5 -552.031824 0.136E-02 0.308877 0.925E-02 0.008972 0.211E-03 517.3061
6 -552.031873 0.110E-02 0.309281 0.745E-02 0.008979 0.170E-03 573.6835
7 -552.031763 0.925E-03 0.307643 0.642E-02 0.008994 0.144E-03 611.6359
8 -552.031941 0.815E-03 0.308664 0.560E-02 0.009022 0.128E-03 663.2873
9 -552.031938 0.711E-03 0.309502 0.495E-02 0.008999 0.115E-03 706.1434
10 -552.031768 0.655E-03 0.308878 0.446E-02 0.008958 0.109E-03 715.1313
11 -552.031624 0.611E-03 0.306908 0.456E-02 0.008962 0.980E-04 726.0961
12 -552.031510 0.571E-03 0.306370 0.420E-02 0.008934 0.943E-04 747.7984
13 -552.031760 0.572E-03 0.309111 0.471E-02 0.008950 0.869E-04 758.4527
14 -552.032017 0.587E-03 0.311334 0.485E-02 0.008976 0.849E-04 782.2227
15 -552.031980 0.547E-03 0.310478 0.459E-02 0.008984 0.795E-04 800.2812
17 -552.031768 0.529E-03 0.309459 0.432E-02 0.008938 0.792E-04 809.3934
18 -552.031577 0.537E-03 0.308214 0.428E-02 0.008908 0.811E-04 822.7361
19 -552.031444 0.521E-03 0.307195 0.408E-02 0.008892 0.782E-04 847.9776
20 -552.031237 0.539E-03 0.305906 0.410E-02 0.008858 0.823E-04 875.4584
21 -552.031105 0.529E-03 0.305289 0.395E-02 0.008831 0.828E-04 879.3268
22 -552.031103 0.502E-03 0.305359 0.376E-02 0.008830 0.785E-04 890.1202
23 -552.031305 0.522E-03 0.306844 0.389E-02 0.008858 0.803E-04 902.0692
24 -552.031380 0.505E-03 0.307472 0.378E-02 0.008870 0.778E-04 911.9445
25 -552.031460 0.495E-03 0.308207 0.374E-02 0.008878 0.747E-04 920.5628
26 -552.031256 0.518E-03 0.307012 0.379E-02 0.008843 0.801E-04 926.3287
27 -552.031064 0.535E-03 0.305908 0.381E-02 0.008809 0.843E-04 952.9968
28 -552.031047 0.516E-03 0.305760 0.367E-02 0.008806 0.812E-04 972.4798
29 -552.030995 0.497E-03 0.305287 0.357E-02 0.008800 0.780E-04 990.1197
30 -552.030913 0.493E-03 0.304828 0.353E-02 0.008783 0.768E-04 1011.5167
31 -552.030961 0.478E-03 0.305250 0.346E-02 0.008789 0.737E-04 1018.0189
32 -552.030867 0.472E-03 0.304616 0.341E-02 0.008776 0.725E-04 1031.7337
33 -552.030994 0.475E-03 0.305340 0.339E-02 0.008798 0.738E-04 1039.2697
34 -552.031130 0.481E-03 0.306346 0.345E-02 0.008816 0.737E-04 1053.0779
35 -552.031168 0.469E-03 0.306764 0.337E-02 0.008818 0.715E-04 1060.9694
36 -552.031042 0.473E-03 0.305878 0.340E-02 0.008800 0.717E-04 1069.0426
37 -552.030890 0.492E-03 0.304946 0.351E-02 0.008774 0.749E-04 1074.3278
38 -552.030949 0.482E-03 0.305426 0.345E-02 0.008781 0.732E-04 1077.6441
39 -552.031002 0.474E-03 0.305879 0.338E-02 0.008787 0.719E-04 1084.4762
40 -552.030894 0.474E-03 0.305132 0.338E-02 0.008770 0.720E-04 1090.8043
41 -552.030910 0.464E-03 0.305116 0.334E-02 0.008776 0.696E-04 1101.0422
42 -552.030927 0.454E-03 0.305051 0.325E-02 0.008784 0.684E-04 1111.4526
43 -552.030918 0.443E-03 0.304940 0.318E-02 0.008783 0.668E-04 1122.6581
44 -552.030993 0.442E-03 0.305523 0.318E-02 0.008793 0.664E-04 1125.0363
45 -552.030903 0.441E-03 0.304762 0.320E-02 0.008783 0.656E-04 1131.2615
46 -552.030853 0.432E-03 0.304380 0.314E-02 0.008777 0.642E-04 1133.2244
47 -552.030878 0.424E-03 0.304494 0.307E-02 0.008782 0.630E-04 1142.9940
48 -552.030827 0.418E-03 0.304269 0.302E-02 0.008772 0.625E-04 1148.6849
49 -552.030848 0.409E-03 0.304242 0.294E-02 0.008780 0.617E-04 1152.4138
50 -552.030805 0.403E-03 0.304110 0.289E-02 0.008770 0.613E-04 1160.4561
51 -552.030854 0.398E-03 0.304488 0.286E-02 0.008776 0.604E-04 1166.6218
52 -552.030883 0.388E-03 0.304598 0.278E-02 0.008784 0.588E-04 1171.9836
53 -552.030822 0.386E-03 0.304047 0.279E-02 0.008778 0.580E-04 1173.3461
54 -552.030803 0.379E-03 0.303893 0.274E-02 0.008775 0.570E-04 1180.7852
55 -552.030732 0.376E-03 0.303425 0.271E-02 0.008765 0.564E-04 1186.9700
56 -552.030776 0.372E-03 0.303724 0.268E-02 0.008771 0.558E-04 1188.3214
58 -552.030885 0.371E-03 0.304567 0.269E-02 0.008786 0.553E-04 1197.2164
60 -552.030905 0.359E-03 0.304739 0.260E-02 0.008789 0.535E-04 1201.1434
61 -552.030888 0.356E-03 0.304567 0.257E-02 0.008787 0.529E-04 1206.3047
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324 -552.030157 0.164E-03 0.299116 0.117E-02 0.008686 0.245E-04 1905.7204
325 -552.030176 0.165E-03 0.299231 0.117E-02 0.008690 0.246E-04 1907.3289
327 -552.030172 0.164E-03 0.299185 0.117E-02 0.008689 0.245E-04 1909.8705
328 -552.030160 0.164E-03 0.299118 0.117E-02 0.008687 0.245E-04 1912.1412
329 -552.030164 0.163E-03 0.299161 0.116E-02 0.008688 0.244E-04 1914.3387
330 -552.030162 0.163E-03 0.299164 0.116E-02 0.008687 0.244E-04 1915.3579
331 -552.030163 0.163E-03 0.299171 0.116E-02 0.008687 0.243E-04 1917.3731
332 -552.030154 0.162E-03 0.299102 0.116E-02 0.008686 0.242E-04 1918.5616
333 -552.030155 0.161E-03 0.299111 0.114E-02 0.008686 0.240E-04 1919.9601
335 -552.030173 0.160E-03 0.299266 0.114E-02 0.008688 0.239E-04 1921.6214
336 -552.030170 0.160E-03 0.299232 0.114E-02 0.008688 0.238E-04 1923.9943
339 -552.030193 0.159E-03 0.299396 0.114E-02 0.008691 0.238E-04 1925.6568
340 -552.030177 0.160E-03 0.299292 0.114E-02 0.008689 0.238E-04 1926.6675
342 -552.030163 0.159E-03 0.299179 0.114E-02 0.008687 0.238E-04 1929.1550
343 -552.030152 0.159E-03 0.299106 0.114E-02 0.008685 0.238E-04 1930.8885
344 -552.030154 0.159E-03 0.299125 0.113E-02 0.008685 0.237E-04 1932.4501
346 -552.030150 0.158E-03 0.299088 0.113E-02 0.008685 0.236E-04 1935.6154
348 -552.030134 0.157E-03 0.298990 0.112E-02 0.008682 0.235E-04 1938.0862
350 -552.030147 0.157E-03 0.299088 0.112E-02 0.008684 0.234E-04 1941.4908
351 -552.030119 0.155E-03 0.298902 0.110E-02 0.008680 0.231E-04 1943.1590
352 -552.030123 0.154E-03 0.298930 0.110E-02 0.008680 0.230E-04 1944.8620
356 -552.030150 0.154E-03 0.299149 0.110E-02 0.008683 0.229E-04 1947.3632
357 -552.030140 0.153E-03 0.299071 0.110E-02 0.008682 0.229E-04 1949.9339
359 -552.030127 0.153E-03 0.298986 0.109E-02 0.008680 0.228E-04 1952.7910
360 -552.030127 0.153E-03 0.298973 0.109E-02 0.008680 0.227E-04 1953.8267
361 -552.030123 0.152E-03 0.298946 0.109E-02 0.008680 0.227E-04 1955.9908
362 -552.030129 0.152E-03 0.298994 0.108E-02 0.008680 0.226E-04 1958.9507
364 -552.030138 0.151E-03 0.299050 0.108E-02 0.008682 0.226E-04 1961.4889
367 -552.030131 0.151E-03 0.299000 0.107E-02 0.008681 0.224E-04 1964.2981
368 -552.030121 0.151E-03 0.298924 0.107E-02 0.008679 0.224E-04 1965.3491
369 -552.030119 0.150E-03 0.298906 0.107E-02 0.008679 0.224E-04 1966.3513
371 -552.030100 0.150E-03 0.298780 0.107E-02 0.008676 0.224E-04 1970.0239
372 -552.030096 0.150E-03 0.298764 0.107E-02 0.008676 0.223E-04 1971.9604
374 -552.030089 0.149E-03 0.298719 0.106E-02 0.008674 0.222E-04 1973.8417
375 -552.030085 0.149E-03 0.298688 0.106E-02 0.008674 0.221E-04 1978.1414
379 -552.030082 0.146E-03 0.298688 0.104E-02 0.008673 0.218E-04 1980.6165
380 -552.030074 0.146E-03 0.298629 0.104E-02 0.008672 0.218E-04 1983.3958
382 -552.030069 0.146E-03 0.298603 0.104E-02 0.008671 0.217E-04 1985.5510
383 -552.030064 0.145E-03 0.298575 0.104E-02 0.008670 0.217E-04 1987.4724
384 -552.030061 0.145E-03 0.298554 0.103E-02 0.008669 0.216E-04 1988.9307
385 -552.030059 0.145E-03 0.298548 0.103E-02 0.008669 0.216E-04 1991.0712
386 -552.030049 0.145E-03 0.298482 0.103E-02 0.008668 0.216E-04 1992.8534
387 -552.030047 0.144E-03 0.298476 0.103E-02 0.008667 0.215E-04 1994.9625
388 -552.030034 0.144E-03 0.298386 0.103E-02 0.008665 0.216E-04 1997.4622
389 -552.030035 0.144E-03 0.298398 0.103E-02 0.008665 0.215E-04 1998.7875
390 -552.030026 0.144E-03 0.298327 0.103E-02 0.008664 0.215E-04 2000.0078
392 -552.030028 0.144E-03 0.298338 0.102E-02 0.008664 0.214E-04 2001.2254
394 -552.030026 0.143E-03 0.298338 0.102E-02 0.008664 0.213E-04 2004.7081
395 -552.030023 0.143E-03 0.298307 0.102E-02 0.008663 0.213E-04 2006.5931
397 -552.030012 0.142E-03 0.298239 0.101E-02 0.008662 0.212E-04 2007.6114
398 -552.030010 0.142E-03 0.298230 0.101E-02 0.008661 0.212E-04 2009.1840
399 -552.030007 0.142E-03 0.298214 0.101E-02 0.008661 0.211E-04 2010.7410
401 -552.030015 0.141E-03 0.298255 0.100E-02 0.008662 0.210E-04 2011.9698
402 -552.030016 0.141E-03 0.298242 0.100E-02 0.008663 0.210E-04 2013.1818
403 -552.030019 0.140E-03 0.298252 0.100E-02 0.008664 0.210E-04 2015.7699
405 -552.030003 0.139E-03 0.298127 0.993E-03 0.008662 0.207E-04 2018.4350
406 -552.029991 0.139E-03 0.298043 0.994E-03 0.008660 0.208E-04 2020.2733
408 -552.029994 0.139E-03 0.298063 0.995E-03 0.008660 0.207E-04 2021.7651
410 -552.030005 0.139E-03 0.298125 0.992E-03 0.008662 0.207E-04 2023.9337
411 -552.030004 0.138E-03 0.298121 0.989E-03 0.008662 0.206E-04 2025.3929
412 -552.030010 0.138E-03 0.298151 0.988E-03 0.008663 0.206E-04 2026.6481
415 -552.030027 0.138E-03 0.298260 0.987E-03 0.008666 0.206E-04 2029.1416
417 -552.030022 0.138E-03 0.298240 0.983E-03 0.008665 0.205E-04 2030.5810
418 -552.030026 0.138E-03 0.298268 0.981E-03 0.008665 0.205E-04 2031.8407
420 -552.030026 0.137E-03 0.298245 0.978E-03 0.008666 0.204E-04 2034.2351
421 -552.030021 0.137E-03 0.298214 0.976E-03 0.008665 0.204E-04 2035.8610
422 -552.030015 0.137E-03 0.298167 0.975E-03 0.008664 0.204E-04 2037.1198
423 -552.030023 0.136E-03 0.298214 0.973E-03 0.008665 0.204E-04 2039.2676
426 -552.030006 0.136E-03 0.298093 0.971E-03 0.008663 0.203E-04 2040.6977
427 -552.030012 0.136E-03 0.298138 0.970E-03 0.008664 0.203E-04 2042.0633
428 -552.030013 0.136E-03 0.298137 0.968E-03 0.008664 0.202E-04 2043.8456
430 -552.030014 0.135E-03 0.298140 0.965E-03 0.008664 0.202E-04 2045.5730
431 -552.030016 0.135E-03 0.298146 0.963E-03 0.008665 0.201E-04 2046.6168
432 -552.030013 0.135E-03 0.298129 0.961E-03 0.008664 0.201E-04 2049.1241
433 -552.030013 0.134E-03 0.298124 0.959E-03 0.008664 0.200E-04 2050.3666
436 -552.030001 0.133E-03 0.298053 0.951E-03 0.008662 0.199E-04 2051.7741
437 -552.030008 0.133E-03 0.298104 0.950E-03 0.008663 0.199E-04 2053.1805
438 -552.030005 0.133E-03 0.298079 0.949E-03 0.008663 0.198E-04 2054.7393
440 -552.030001 0.132E-03 0.298042 0.945E-03 0.008663 0.197E-04 2056.8713
441 -552.030004 0.132E-03 0.298048 0.943E-03 0.008663 0.197E-04 2057.9463
442 -552.030001 0.132E-03 0.298035 0.940E-03 0.008663 0.197E-04 2059.7608
445 -552.029992 0.132E-03 0.297955 0.938E-03 0.008662 0.196E-04 2063.4845
450 -552.029975 0.130E-03 0.297838 0.930E-03 0.008659 0.195E-04 2065.8796
452 -552.029971 0.130E-03 0.297815 0.926E-03 0.008658 0.194E-04 2067.5612
454 -552.029975 0.129E-03 0.297850 0.922E-03 0.008659 0.193E-04 2071.7235
456 -552.029984 0.129E-03 0.297937 0.921E-03 0.008660 0.192E-04 2073.5368
459 -552.029981 0.128E-03 0.297913 0.917E-03 0.008659 0.191E-04 2076.4489
462 -552.029984 0.128E-03 0.297921 0.912E-03 0.008660 0.191E-04 2078.6745
463 -552.029985 0.128E-03 0.297934 0.910E-03 0.008660 0.190E-04 2080.5580
467 -552.029976 0.127E-03 0.297885 0.907E-03 0.008658 0.190E-04 2082.3683
470 -552.029983 0.127E-03 0.297945 0.902E-03 0.008659 0.189E-04 2083.9229
472 -552.029996 0.126E-03 0.298015 0.901E-03 0.008661 0.189E-04 2085.6782
473 -552.029993 0.126E-03 0.297988 0.899E-03 0.008661 0.189E-04 2087.4159
474 -552.029991 0.126E-03 0.297977 0.897E-03 0.008661 0.188E-04 2089.8872
476 -552.030002 0.124E-03 0.298051 0.882E-03 0.008662 0.185E-04 2091.7221
479 -552.030000 0.124E-03 0.298017 0.880E-03 0.008662 0.185E-04 2093.4773
481 -552.029986 0.124E-03 0.297919 0.881E-03 0.008660 0.185E-04 2096.0829
482 -552.029998 0.124E-03 0.297996 0.883E-03 0.008662 0.186E-04 2097.1379
484 -552.029985 0.124E-03 0.297905 0.882E-03 0.008660 0.186E-04 2099.3479
485 -552.029982 0.124E-03 0.297883 0.881E-03 0.008660 0.186E-04 2100.9179
487 -552.029975 0.124E-03 0.297829 0.878E-03 0.008659 0.185E-04 2103.2095
489 -552.029975 0.124E-03 0.297832 0.878E-03 0.008659 0.185E-04 2106.5958
491 -552.029970 0.123E-03 0.297808 0.875E-03 0.008658 0.184E-04 2110.2684
494 -552.029968 0.123E-03 0.297790 0.871E-03 0.008658 0.184E-04 2111.6143
495 -552.029975 0.123E-03 0.297842 0.871E-03 0.008659 0.184E-04 2112.9362
497 -552.029978 0.122E-03 0.297856 0.868E-03 0.008659 0.183E-04 2115.3693
501 -552.029971 0.121E-03 0.297829 0.861E-03 0.008658 0.182E-04 2117.5814
504 -552.029975 0.121E-03 0.297863 0.862E-03 0.008658 0.181E-04 2119.0106
506 -552.029983 0.121E-03 0.297930 0.863E-03 0.008659 0.181E-04 2120.1171
507 -552.029988 0.121E-03 0.297967 0.862E-03 0.008660 0.181E-04 2121.8826
510 -552.029978 0.121E-03 0.297875 0.860E-03 0.008659 0.180E-04 2123.3139
511 -552.029983 0.121E-03 0.297907 0.859E-03 0.008660 0.180E-04 2124.5617
513 -552.029991 0.120E-03 0.297963 0.856E-03 0.008661 0.180E-04 2126.1176
515 -552.029992 0.120E-03 0.297973 0.853E-03 0.008661 0.179E-04 2127.3197
516 -552.029990 0.120E-03 0.297951 0.852E-03 0.008661 0.179E-04 2128.7560
518 -552.029988 0.119E-03 0.297933 0.849E-03 0.008661 0.178E-04 2130.1790
519 -552.029983 0.119E-03 0.297896 0.848E-03 0.008660 0.178E-04 2131.6082
520 -552.029988 0.119E-03 0.297920 0.847E-03 0.008661 0.178E-04 2132.6150
522 -552.029986 0.119E-03 0.297903 0.844E-03 0.008661 0.177E-04 2133.7193
523 -552.029968 0.117E-03 0.297741 0.832E-03 0.008659 0.175E-04 2134.8888
525 -552.029973 0.117E-03 0.297753 0.829E-03 0.008660 0.175E-04 2136.4073
528 -552.029976 0.116E-03 0.297764 0.825E-03 0.008661 0.174E-04 2140.1772
531 -552.029959 0.116E-03 0.297646 0.824E-03 0.008658 0.174E-04 2143.3477
534 -552.029955 0.115E-03 0.297616 0.820E-03 0.008658 0.173E-04 2146.3814
536 -552.029962 0.115E-03 0.297672 0.818E-03 0.008659 0.172E-04 2148.2097
539 -552.029955 0.114E-03 0.297630 0.814E-03 0.008658 0.171E-04 2150.2242
541 -552.029960 0.114E-03 0.297665 0.811E-03 0.008658 0.171E-04 2151.3207
542 -552.029962 0.114E-03 0.297672 0.810E-03 0.008659 0.171E-04 2153.0229
544 -552.029964 0.114E-03 0.297680 0.808E-03 0.008659 0.170E-04 2155.8366
547 -552.029956 0.113E-03 0.297627 0.805E-03 0.008658 0.170E-04 2158.3597
548 -552.029956 0.113E-03 0.297628 0.803E-03 0.008658 0.169E-04 2160.7907
552 -552.029966 0.113E-03 0.297689 0.799E-03 0.008660 0.169E-04 2162.0930
553 -552.029966 0.112E-03 0.297698 0.798E-03 0.008659 0.169E-04 2163.1894
554 -552.029967 0.112E-03 0.297703 0.796E-03 0.008660 0.168E-04 2164.8948
556 -552.029970 0.112E-03 0.297733 0.795E-03 0.008660 0.168E-04 2166.5244
557 -552.029969 0.112E-03 0.297724 0.794E-03 0.008660 0.168E-04 2167.9962
558 -552.029972 0.112E-03 0.297739 0.792E-03 0.008660 0.167E-04 2169.5187
559 -552.029971 0.112E-03 0.297733 0.791E-03 0.008660 0.167E-04 2171.0524
562 -552.029984 0.112E-03 0.297830 0.792E-03 0.008662 0.167E-04 2174.9111
565 -552.029978 0.111E-03 0.297793 0.790E-03 0.008661 0.167E-04 2177.7899
567 -552.029976 0.111E-03 0.297785 0.788E-03 0.008661 0.167E-04 2179.4041
568 -552.029980 0.111E-03 0.297810 0.787E-03 0.008661 0.167E-04 2180.8227
570 -552.029980 0.111E-03 0.297819 0.785E-03 0.008661 0.166E-04 2182.5948
572 -552.029992 0.111E-03 0.297904 0.786E-03 0.008663 0.166E-04 2183.7051
573 -552.029993 0.111E-03 0.297914 0.785E-03 0.008663 0.166E-04 2186.5512
575 -552.030004 0.111E-03 0.297991 0.784E-03 0.008665 0.166E-04 2187.7247
577 -552.030002 0.110E-03 0.297965 0.781E-03 0.008665 0.164E-04 2189.7186
579 -552.030001 0.110E-03 0.297955 0.779E-03 0.008665 0.164E-04 2190.9470
582 -552.030000 0.109E-03 0.297939 0.775E-03 0.008665 0.163E-04 2194.2768
584 -552.029995 0.109E-03 0.297906 0.773E-03 0.008664 0.163E-04 2196.2781
585 -552.029986 0.109E-03 0.297846 0.774E-03 0.008662 0.163E-04 2197.5390
587 -552.029978 0.109E-03 0.297798 0.773E-03 0.008661 0.163E-04 2198.9296
589 -552.029971 0.109E-03 0.297752 0.771E-03 0.008660 0.163E-04 2201.4571
592 -552.029980 0.108E-03 0.297805 0.768E-03 0.008661 0.162E-04 2202.7276
593 -552.029985 0.108E-03 0.297846 0.768E-03 0.008662 0.162E-04 2204.9861
596 -552.029997 0.108E-03 0.297938 0.768E-03 0.008664 0.162E-04 2206.5117
599 -552.029986 0.108E-03 0.297856 0.766E-03 0.008662 0.161E-04 2210.5114
602 -552.029987 0.108E-03 0.297866 0.764E-03 0.008662 0.161E-04 2212.8011
606 -552.029975 0.107E-03 0.297772 0.760E-03 0.008661 0.160E-04 2215.2100
607 -552.029970 0.107E-03 0.297734 0.760E-03 0.008660 0.160E-04 2216.2813
608 -552.029968 0.107E-03 0.297721 0.759E-03 0.008660 0.160E-04 2218.4712
611 -552.029962 0.107E-03 0.297673 0.757E-03 0.008659 0.159E-04 2220.4605
612 -552.029962 0.106E-03 0.297684 0.756E-03 0.008659 0.159E-04 2223.5569
616 -552.029961 0.106E-03 0.297684 0.752E-03 0.008658 0.158E-04 2225.5513
618 -552.029951 0.106E-03 0.297617 0.752E-03 0.008657 0.158E-04 2227.6595
619 -552.029955 0.106E-03 0.297640 0.751E-03 0.008657 0.158E-04 2228.6917
622 -552.029958 0.105E-03 0.297665 0.748E-03 0.008658 0.158E-04 2230.0367
624 -552.029952 0.105E-03 0.297636 0.747E-03 0.008657 0.157E-04 2231.9232
625 -552.029948 0.105E-03 0.297610 0.746E-03 0.008656 0.157E-04 2233.5670
627 -552.029937 0.105E-03 0.297537 0.746E-03 0.008654 0.157E-04 2235.3086
630 -552.029958 0.104E-03 0.297717 0.740E-03 0.008657 0.156E-04 2236.4961
632 -552.029950 0.104E-03 0.297658 0.739E-03 0.008655 0.155E-04 2238.3694
634 -552.029944 0.104E-03 0.297617 0.737E-03 0.008655 0.155E-04 2239.9610
637 -552.029940 0.103E-03 0.297596 0.735E-03 0.008654 0.154E-04 2241.4654
638 -552.029944 0.103E-03 0.297631 0.734E-03 0.008654 0.154E-04 2243.2970
640 -552.029948 0.103E-03 0.297651 0.734E-03 0.008655 0.154E-04 2245.5655
643 -552.029948 0.103E-03 0.297644 0.733E-03 0.008655 0.154E-04 2247.4607
645 -552.029950 0.103E-03 0.297669 0.731E-03 0.008655 0.154E-04 2248.9442
646 -552.029946 0.103E-03 0.297637 0.730E-03 0.008655 0.154E-04 2250.2369
650 -552.029930 0.102E-03 0.297531 0.728E-03 0.008652 0.153E-04 2251.3838
651 -552.029929 0.102E-03 0.297518 0.727E-03 0.008652 0.153E-04 2252.8439
656 -552.029937 0.102E-03 0.297570 0.724E-03 0.008653 0.152E-04 2254.9861
657 -552.029941 0.102E-03 0.297599 0.724E-03 0.008654 0.152E-04 2256.9034
661 -552.029939 0.101E-03 0.297572 0.720E-03 0.008654 0.151E-04 2259.3926
663 -552.029930 0.101E-03 0.297517 0.719E-03 0.008653 0.151E-04 2260.8673
664 -552.029927 0.101E-03 0.297495 0.718E-03 0.008652 0.151E-04 2262.6467
666 -552.029929 0.101E-03 0.297508 0.716E-03 0.008653 0.151E-04 2264.3795
669 -552.029926 0.101E-03 0.297477 0.715E-03 0.008652 0.150E-04 2266.1114
672 -552.029916 0.100E-03 0.297410 0.714E-03 0.008651 0.150E-04 2267.8683
674 -552.029917 0.100E-03 0.297422 0.712E-03 0.008651 0.150E-04 2269.1400
677 -552.029912 0.998E-04 0.297389 0.709E-03 0.008650 0.149E-04 2270.7367
679 -552.029910 0.996E-04 0.297381 0.707E-03 0.008650 0.149E-04 2272.4672
681 -552.029912 0.993E-04 0.297394 0.706E-03 0.008650 0.148E-04 2275.2243
684 -552.029899 0.992E-04 0.297321 0.704E-03 0.008648 0.148E-04 2276.7823
685 -552.029899 0.990E-04 0.297319 0.703E-03 0.008648 0.148E-04 2277.8513
687 -552.029895 0.988E-04 0.297286 0.702E-03 0.008647 0.148E-04 2279.2644
690 -552.029892 0.984E-04 0.297280 0.699E-03 0.008646 0.147E-04 2280.6042
691 -552.029900 0.986E-04 0.297332 0.699E-03 0.008648 0.147E-04 2282.6669
694 -552.029894 0.982E-04 0.297289 0.697E-03 0.008647 0.147E-04 2283.7279
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
8.646231281317028E-003
-------
.. >>>>> [ RES MEM : 4.241619 GB ] [ VIRT MEM : 14.287746 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8634.486919 s ] [ CPU TIME: 487975.907391 s ] <<<<< ..
* Number of generators 1310719
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.222126 GB ] [ VIRT MEM : 14.268700 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8634.522382 s ] [ CPU TIME: 487975.942732 s ] <<<<< ..
* Number of selectors 1310719
* pt2_n_tasks_max 132
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9308858709026699
Summary at N_det = 1310720
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.98050219
# PT2 -0.04938828 0.00009799
# rPT2 -0.04896492 0.00009715
#
# E+PT2 -552.02989047 0.00009799
# E+rPT2 -552.02946710 0.00009715
# ============ =============================
N_det = 1310720
N_states = 1
* State 1
< S^2 > = 4.015054251631149E-003
E = -551.980502186589
Variance = 0.297264860005976 +/- 6.953269291898068E-004
PT norm = 9.298511322419857E-002 +/- 7.879829278572699E-005
PT2 = -4.938827983571069E-002 +/- 9.799292699261328E-005
rPT2 = -4.896491783146913E-002 +/- 9.715292037340941E-005
E+PT2 = -552.029890466424 +/- 9.799292699261328E-005
E+rPT2 = -552.029467104420 +/- 9.715292037340941E-005
-----
Energy components
=================
State 1
---------
Vnn = 202.700650649077
Ven = -1710.68874109664
Vee = 404.008497566329
Vecp = 0.000000000000000E+000
T = 551.999090694641
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0569 -552.04549791
-0.0654 -552.04601413
-0.0746 -552.04717345
-0.0857 -552.04722790
-0.0992 -552.04677455
-0.1153 -552.04674777
-0.1364 -552.04618541
=========== ===================
* Number of unique alpha determinants 196752
* Number of unique beta determinants 196819
.. >>>>> [ RES MEM : 4.303589 GB ] [ VIRT MEM : 14.356800 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9461.128402 s ] [ CPU TIME: 489184.090885 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) 4.705108508467674
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -551.9805021866 0.004015 0.183E-02
1 -551.9899589263 0.003604 0.166E-03
2 -551.9901445260 0.003620 0.113E-04
3 -551.9901709772 0.003644 0.196E-05
4 -551.9901762876 0.003653 0.339E-06
5 -551.9901773073 0.003651 0.566E-07
6 -551.9901774808 0.003651 0.106E-07
7 -551.9901775136 0.003651 0.196E-08
8 -551.9901775199 0.003652 0.367E-09
9 -551.9901775210 0.003652 0.628E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 7.296314 GB ] [ VIRT MEM : 17.920609 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17791.218705 s ] [ CPU TIME: 499678.312825 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.757317 GB ] [ VIRT MEM : 14.794132 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17791.454906 s ] [ CPU TIME: 499697.427348 s ] <<<<< ..
* Energy of state 1 -551.9901775210240
* S^2 of state 1 0.3651701456561624E-02
* Saved determinants 2621440
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 4.744373 GB ] [ VIRT MEM : 14.794132 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17808.481995 s ] [ CPU TIME: 499886.192690 s ] <<<<< ..
* Number of generators 2621435
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.244877 GB ] [ VIRT MEM : 14.285572 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17810.141160 s ] [ CPU TIME: 500000.375501 s ] <<<<< ..
* Number of selectors 2621435
* pt2_n_tasks_max 263
* PT2 Energy denominator -551.9901775210240
.. >>>>> [ RES MEM : 4.635757 GB ] [ VIRT MEM : 14.677185 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17811.161524 s ] [ CPU TIME: 500097.671320 s ] <<<<< ..
* Number of generators 2621435
* Number of comb teeth 100
.. >>>>> [ RES MEM : 4.635757 GB ] [ VIRT MEM : 14.677185 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17811.196638 s ] [ CPU TIME: 500097.706306 s ] <<<<< ..
* Number of selectors 2621435
* pt2_n_tasks_max 263
* Number of tasks 2817149
* Number of fragmented tasks 7416
* Number of threads for PT2 128
* Memory (Gb) 48.16815619338304
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -552.032169 0.114E-02 0.260849 0.857E-02 0.007117 0.175E-03 2010.6181
4 -552.032496 0.847E-03 0.262568 0.602E-02 0.007174 0.137E-03 2345.2904
5 -552.032228 0.697E-03 0.261820 0.453E-02 0.007107 0.127E-03 2612.9403
6 -552.032910 0.915E-03 0.266266 0.601E-02 0.007218 0.154E-03 2916.4394
7 -552.033151 0.808E-03 0.269296 0.596E-02 0.007228 0.130E-03 3076.3233
8 -552.033618 0.848E-03 0.272564 0.615E-02 0.007298 0.134E-03 3343.9242
9 -552.033877 0.791E-03 0.273376 0.548E-02 0.007359 0.133E-03 3564.2710
10 -552.033359 0.897E-03 0.269603 0.632E-02 0.007287 0.142E-03 3602.5995
11 -552.033400 0.798E-03 0.269566 0.562E-02 0.007301 0.127E-03 3648.3662
12 -552.033919 0.904E-03 0.273292 0.640E-02 0.007375 0.139E-03 3732.1610
13 -552.033907 0.827E-03 0.273569 0.585E-02 0.007366 0.127E-03 3779.4093
14 -552.033695 0.797E-03 0.271763 0.573E-02 0.007341 0.121E-03 3930.8262
15 -552.033759 0.742E-03 0.272133 0.532E-02 0.007351 0.113E-03 4026.8848
16 -552.033760 0.689E-03 0.272057 0.495E-02 0.007354 0.105E-03 4041.0129
17 -552.033622 0.659E-03 0.270883 0.480E-02 0.007337 0.988E-04 4083.7229
18 -552.033523 0.629E-03 0.270406 0.455E-02 0.007318 0.952E-04 4139.6306
19 -552.033509 0.595E-03 0.270293 0.430E-02 0.007315 0.900E-04 4273.3436
20 -552.033395 0.576E-03 0.269342 0.419E-02 0.007303 0.865E-04 4387.8173
21 -552.033336 0.550E-03 0.268946 0.400E-02 0.007292 0.829E-04 4410.8694
22 -552.033256 0.535E-03 0.268055 0.394E-02 0.007287 0.801E-04 4462.7817
23 -552.033162 0.519E-03 0.267789 0.378E-02 0.007264 0.797E-04 4498.0263
24 -552.033124 0.502E-03 0.267934 0.364E-02 0.007252 0.777E-04 4546.2782
25 -552.033103 0.482E-03 0.267674 0.350E-02 0.007250 0.745E-04 4584.7596
26 -552.033232 0.481E-03 0.268759 0.354E-02 0.007265 0.732E-04 4616.0595
27 -552.033154 0.470E-03 0.268003 0.349E-02 0.007259 0.710E-04 4759.5132
28 -552.033051 0.466E-03 0.267075 0.351E-02 0.007248 0.693E-04 4859.7866
29 -552.033033 0.455E-03 0.266981 0.344E-02 0.007243 0.673E-04 4939.6006
30 -552.032990 0.445E-03 0.266480 0.336E-02 0.007242 0.658E-04 5036.5017
31 -552.033102 0.444E-03 0.267463 0.340E-02 0.007254 0.647E-04 5074.1597
32 -552.033105 0.430E-03 0.267443 0.326E-02 0.007254 0.631E-04 5131.9487
33 -552.033244 0.438E-03 0.268512 0.333E-02 0.007275 0.640E-04 5178.0462
34 -552.033190 0.429E-03 0.267995 0.327E-02 0.007270 0.623E-04 5238.5493
35 -552.033193 0.416E-03 0.267920 0.318E-02 0.007272 0.605E-04 5284.1992
36 -552.033190 0.405E-03 0.267782 0.308E-02 0.007275 0.591E-04 5316.8942
37 -552.033123 0.399E-03 0.267211 0.305E-02 0.007267 0.580E-04 5355.2724
38 -552.033140 0.389E-03 0.267310 0.297E-02 0.007271 0.566E-04 5382.4245
39 -552.033110 0.379E-03 0.267076 0.290E-02 0.007267 0.548E-04 5421.0467
40 -552.032948 0.404E-03 0.265814 0.310E-02 0.007246 0.574E-04 5449.7156
41 -552.033013 0.401E-03 0.266208 0.307E-02 0.007257 0.571E-04 5487.2657
42 -552.032958 0.396E-03 0.265830 0.302E-02 0.007248 0.564E-04 5530.3165
43 -552.032951 0.387E-03 0.265813 0.296E-02 0.007247 0.550E-04 5580.5942
44 -552.032931 0.378E-03 0.265606 0.290E-02 0.007245 0.537E-04 5587.3787
45 -552.032875 0.373E-03 0.265318 0.284E-02 0.007235 0.535E-04 5613.1759
46 -552.032972 0.377E-03 0.265923 0.284E-02 0.007250 0.546E-04 5623.6239
47 -552.033095 0.393E-03 0.266830 0.294E-02 0.007268 0.571E-04 5666.8430
48 -552.033063 0.387E-03 0.266467 0.291E-02 0.007267 0.562E-04 5685.2139
49 -552.033048 0.379E-03 0.266225 0.286E-02 0.007267 0.550E-04 5710.2359
50 -552.033025 0.372E-03 0.266105 0.280E-02 0.007263 0.540E-04 5743.8035
51 -552.033027 0.363E-03 0.266117 0.272E-02 0.007263 0.529E-04 5771.6510
52 -552.032967 0.361E-03 0.265686 0.271E-02 0.007255 0.526E-04 5797.6063
53 -552.032939 0.355E-03 0.265380 0.267E-02 0.007253 0.516E-04 5814.9518
54 -552.033030 0.357E-03 0.266007 0.268E-02 0.007267 0.517E-04 5835.0638
55 -552.033097 0.356E-03 0.266519 0.269E-02 0.007275 0.515E-04 5859.7957
56 -552.033142 0.353E-03 0.266804 0.265E-02 0.007282 0.510E-04 5866.8613
57 -552.033120 0.347E-03 0.266717 0.260E-02 0.007277 0.505E-04 5872.4695
58 -552.033124 0.341E-03 0.266781 0.255E-02 0.007277 0.496E-04 5903.4992
59 -552.033193 0.342E-03 0.267161 0.254E-02 0.007290 0.503E-04 5908.0490
60 -552.033186 0.339E-03 0.267094 0.252E-02 0.007289 0.497E-04 5922.9659
61 -552.033182 0.333E-03 0.267043 0.248E-02 0.007289 0.489E-04 5937.3168
62 -552.033184 0.328E-03 0.267063 0.244E-02 0.007289 0.481E-04 5958.7387
63 -552.033248 0.329E-03 0.267464 0.244E-02 0.007300 0.485E-04 5988.0960
64 -552.033171 0.333E-03 0.266999 0.245E-02 0.007287 0.493E-04 5995.0208
65 -552.033201 0.329E-03 0.267241 0.242E-02 0.007291 0.487E-04 6004.3586
67 -552.033027 0.343E-03 0.265965 0.252E-02 0.007267 0.501E-04 6022.1830
68 -552.033042 0.338E-03 0.266062 0.249E-02 0.007269 0.494E-04 6046.3317
69 -552.033050 0.333E-03 0.266062 0.245E-02 0.007271 0.488E-04 6075.7093
71 -552.033066 0.322E-03 0.266036 0.237E-02 0.007276 0.473E-04 6107.5638
72 -552.033011 0.322E-03 0.265594 0.237E-02 0.007269 0.472E-04 6111.6726
73 -552.033028 0.318E-03 0.265824 0.235E-02 0.007270 0.465E-04 6120.2632
74 -552.033001 0.315E-03 0.265608 0.233E-02 0.007266 0.461E-04 6156.7813
75 -552.033050 0.315E-03 0.265946 0.232E-02 0.007273 0.461E-04 6167.8779
76 -552.033012 0.314E-03 0.265615 0.234E-02 0.007269 0.456E-04 6182.2034
77 -552.033009 0.310E-03 0.265667 0.231E-02 0.007267 0.451E-04 6214.9946
78 -552.033001 0.306E-03 0.265646 0.228E-02 0.007265 0.445E-04 6243.0472
79 -552.032968 0.304E-03 0.265395 0.226E-02 0.007261 0.442E-04 6248.1123
80 -552.032973 0.300E-03 0.265391 0.224E-02 0.007262 0.436E-04 6283.9389
81 -552.032922 0.301E-03 0.265033 0.224E-02 0.007254 0.437E-04 6294.3222
82 -552.032897 0.298E-03 0.264869 0.221E-02 0.007250 0.433E-04 6320.1051
83 -552.032906 0.294E-03 0.264888 0.218E-02 0.007253 0.429E-04 6323.9481
84 -552.032868 0.293E-03 0.264617 0.217E-02 0.007247 0.427E-04 6349.0303
85 -552.032867 0.290E-03 0.264570 0.215E-02 0.007248 0.422E-04 6364.8452
86 -552.032869 0.286E-03 0.264611 0.212E-02 0.007248 0.417E-04 6391.4662
87 -552.032871 0.283E-03 0.264640 0.210E-02 0.007247 0.413E-04 6419.7772
89 -552.032875 0.276E-03 0.264590 0.204E-02 0.007250 0.404E-04 6443.2039
90 -552.032919 0.276E-03 0.264883 0.204E-02 0.007257 0.405E-04 6448.1790
91 -552.032904 0.274E-03 0.264806 0.202E-02 0.007254 0.400E-04 6484.1986
92 -552.032879 0.272E-03 0.264585 0.201E-02 0.007251 0.397E-04 6505.8706
93 -552.032806 0.279E-03 0.264052 0.206E-02 0.007241 0.406E-04 6520.9692
94 -552.032800 0.276E-03 0.264023 0.204E-02 0.007240 0.401E-04 6526.4037
95 -552.032812 0.273E-03 0.264098 0.202E-02 0.007242 0.398E-04 6535.2512
96 -552.032804 0.270E-03 0.264065 0.200E-02 0.007240 0.394E-04 6556.0538
97 -552.032804 0.267E-03 0.264014 0.198E-02 0.007241 0.390E-04 6581.2796
98 -552.032791 0.265E-03 0.263938 0.196E-02 0.007239 0.388E-04 6594.2596
100 -552.032813 0.262E-03 0.264065 0.193E-02 0.007243 0.383E-04 6614.5149
101 -552.032893 0.271E-03 0.264643 0.199E-02 0.007254 0.396E-04 6624.3674
102 -552.032947 0.274E-03 0.264965 0.200E-02 0.007264 0.403E-04 6625.5928
103 -552.032919 0.273E-03 0.264714 0.200E-02 0.007260 0.400E-04 6657.4813
104 -552.032863 0.272E-03 0.264300 0.199E-02 0.007253 0.398E-04 6696.1325
105 -552.032833 0.271E-03 0.264130 0.197E-02 0.007248 0.398E-04 6717.2461
106 -552.032843 0.268E-03 0.264206 0.196E-02 0.007249 0.395E-04 6724.8776
107 -552.032844 0.266E-03 0.264195 0.194E-02 0.007250 0.391E-04 6731.6200
108 -552.032830 0.264E-03 0.264106 0.192E-02 0.007247 0.388E-04 6738.6180
109 -552.032792 0.264E-03 0.263794 0.193E-02 0.007243 0.388E-04 6753.2534
110 -552.032732 0.269E-03 0.263355 0.196E-02 0.007234 0.393E-04 6769.9128
111 -552.032711 0.267E-03 0.263192 0.195E-02 0.007232 0.390E-04 6795.9001
113 -552.032724 0.265E-03 0.263284 0.194E-02 0.007234 0.387E-04 6826.0580
114 -552.032730 0.264E-03 0.263362 0.193E-02 0.007233 0.385E-04 6845.2853
115 -552.032704 0.263E-03 0.263148 0.193E-02 0.007230 0.383E-04 6859.7112
116 -552.032690 0.261E-03 0.263046 0.191E-02 0.007228 0.380E-04 6862.8624
117 -552.032721 0.261E-03 0.263308 0.191E-02 0.007232 0.379E-04 6869.0531
118 -552.032713 0.258E-03 0.263234 0.190E-02 0.007231 0.376E-04 6882.4964
119 -552.032694 0.257E-03 0.263087 0.189E-02 0.007229 0.374E-04 6884.8014
120 -552.032725 0.257E-03 0.263335 0.189E-02 0.007232 0.372E-04 6916.2561
121 -552.032701 0.256E-03 0.263146 0.188E-02 0.007229 0.370E-04 6920.0133
122 -552.032682 0.254E-03 0.262998 0.187E-02 0.007227 0.368E-04 6940.7225
123 -552.032693 0.252E-03 0.263044 0.186E-02 0.007229 0.366E-04 6969.3954
124 -552.032674 0.251E-03 0.262946 0.185E-02 0.007225 0.365E-04 6998.4005
125 -552.032712 0.251E-03 0.263171 0.184E-02 0.007232 0.366E-04 7026.1755
126 -552.032664 0.253E-03 0.262816 0.186E-02 0.007225 0.369E-04 7056.1875
127 -552.032660 0.251E-03 0.262787 0.184E-02 0.007225 0.366E-04 7063.4358
128 -552.032654 0.250E-03 0.262746 0.183E-02 0.007224 0.363E-04 7087.3683
129 -552.032650 0.248E-03 0.262745 0.181E-02 0.007223 0.360E-04 7092.0471
130 -552.032660 0.246E-03 0.262852 0.180E-02 0.007224 0.358E-04 7097.6035
131 -552.032627 0.246E-03 0.262601 0.181E-02 0.007219 0.358E-04 7115.2992
132 -552.032655 0.246E-03 0.262814 0.180E-02 0.007223 0.359E-04 7120.0630
133 -552.032669 0.245E-03 0.262907 0.179E-02 0.007225 0.357E-04 7127.2574
134 -552.032685 0.244E-03 0.263003 0.178E-02 0.007228 0.356E-04 7141.6560
135 -552.032694 0.242E-03 0.263103 0.177E-02 0.007228 0.353E-04 7156.1067
136 -552.032705 0.240E-03 0.263198 0.176E-02 0.007230 0.351E-04 7170.8698
137 -552.032705 0.239E-03 0.263217 0.175E-02 0.007229 0.348E-04 7199.0714
138 -552.032711 0.237E-03 0.263282 0.174E-02 0.007229 0.346E-04 7228.1544
140 -552.032704 0.238E-03 0.263206 0.175E-02 0.007229 0.347E-04 7230.6488
141 -552.032701 0.237E-03 0.263207 0.173E-02 0.007228 0.344E-04 7246.4992
142 -552.032730 0.237E-03 0.263456 0.173E-02 0.007231 0.346E-04 7273.0543
143 -552.032707 0.236E-03 0.263287 0.172E-02 0.007228 0.345E-04 7293.1938
144 -552.032680 0.236E-03 0.263080 0.172E-02 0.007224 0.345E-04 7305.0890
145 -552.032660 0.235E-03 0.262958 0.172E-02 0.007221 0.344E-04 7309.1331
146 -552.032689 0.236E-03 0.263114 0.171E-02 0.007226 0.346E-04 7320.9077
147 -552.032721 0.236E-03 0.263383 0.172E-02 0.007230 0.346E-04 7347.5875
148 -552.032730 0.235E-03 0.263408 0.171E-02 0.007232 0.344E-04 7361.4742
149 -552.032705 0.234E-03 0.263229 0.171E-02 0.007228 0.344E-04 7380.7520
150 -552.032692 0.233E-03 0.263156 0.170E-02 0.007226 0.342E-04 7390.3461
151 -552.032698 0.232E-03 0.263238 0.169E-02 0.007226 0.341E-04 7405.0149
152 -552.032705 0.231E-03 0.263277 0.168E-02 0.007227 0.339E-04 7433.7294
153 -552.032708 0.229E-03 0.263295 0.167E-02 0.007228 0.337E-04 7453.1583
154 -552.032739 0.230E-03 0.263502 0.167E-02 0.007233 0.338E-04 7479.7648
155 -552.032737 0.228E-03 0.263465 0.166E-02 0.007233 0.336E-04 7506.0075
156 -552.032777 0.230E-03 0.263786 0.168E-02 0.007238 0.337E-04 7522.2390
157 -552.032809 0.231E-03 0.264047 0.169E-02 0.007242 0.337E-04 7530.5843
158 -552.032806 0.230E-03 0.264009 0.168E-02 0.007242 0.335E-04 7539.9684
159 -552.032785 0.229E-03 0.263878 0.167E-02 0.007239 0.335E-04 7567.3623
160 -552.032822 0.230E-03 0.264154 0.168E-02 0.007244 0.337E-04 7581.4124
162 -552.032809 0.228E-03 0.263999 0.166E-02 0.007243 0.333E-04 7590.9875
163 -552.032780 0.228E-03 0.263785 0.167E-02 0.007239 0.333E-04 7616.4395
164 -552.032749 0.229E-03 0.263554 0.167E-02 0.007235 0.334E-04 7617.9950
165 -552.032740 0.228E-03 0.263489 0.166E-02 0.007233 0.332E-04 7643.6910
167 -552.032730 0.227E-03 0.263409 0.166E-02 0.007232 0.330E-04 7654.6422
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633 -552.032811 0.103E-03 0.264080 0.738E-03 0.007243 0.156E-04 10869.1696
634 -552.032818 0.104E-03 0.264141 0.739E-03 0.007244 0.156E-04 10876.0541
637 -552.032829 0.103E-03 0.264223 0.738E-03 0.007245 0.155E-04 10878.2045
638 -552.032825 0.103E-03 0.264200 0.737E-03 0.007244 0.155E-04 10891.3643
639 -552.032825 0.103E-03 0.264190 0.736E-03 0.007244 0.155E-04 10894.5443
640 -552.032825 0.103E-03 0.264184 0.735E-03 0.007245 0.154E-04 10897.9380
641 -552.032825 0.103E-03 0.264180 0.734E-03 0.007245 0.154E-04 10900.2187
642 -552.032823 0.103E-03 0.264158 0.733E-03 0.007244 0.154E-04 10905.5630
644 -552.032826 0.102E-03 0.264171 0.731E-03 0.007245 0.154E-04 10907.1275
645 -552.032820 0.102E-03 0.264132 0.731E-03 0.007244 0.154E-04 10921.2300
648 -552.032817 0.102E-03 0.264128 0.728E-03 0.007243 0.153E-04 10923.4753
650 -552.032821 0.102E-03 0.264149 0.729E-03 0.007244 0.153E-04 10928.4998
651 -552.032824 0.102E-03 0.264164 0.729E-03 0.007245 0.153E-04 10936.0757
653 -552.032838 0.103E-03 0.264259 0.733E-03 0.007247 0.154E-04 10938.7316
654 -552.032835 0.102E-03 0.264237 0.732E-03 0.007246 0.154E-04 10939.9142
655 -552.032836 0.102E-03 0.264252 0.731E-03 0.007246 0.154E-04 10941.3020
656 -552.032836 0.102E-03 0.264247 0.730E-03 0.007247 0.153E-04 10951.2410
657 -552.032838 0.102E-03 0.264255 0.729E-03 0.007247 0.153E-04 10954.2612
658 -552.032832 0.102E-03 0.264211 0.729E-03 0.007246 0.153E-04 10956.6381
659 -552.032837 0.102E-03 0.264249 0.729E-03 0.007247 0.153E-04 10959.3512
660 -552.032832 0.102E-03 0.264206 0.729E-03 0.007246 0.153E-04 10965.6492
661 -552.032827 0.102E-03 0.264169 0.729E-03 0.007246 0.153E-04 10968.9223
662 -552.032821 0.102E-03 0.264128 0.729E-03 0.007245 0.153E-04 10970.5704
663 -552.032821 0.102E-03 0.264127 0.728E-03 0.007245 0.153E-04 10981.5496
666 -552.032809 0.102E-03 0.264038 0.727E-03 0.007243 0.153E-04 10986.8327
667 -552.032808 0.101E-03 0.264030 0.726E-03 0.007243 0.152E-04 10989.3102
668 -552.032802 0.101E-03 0.263988 0.726E-03 0.007242 0.152E-04 10997.4429
670 -552.032801 0.101E-03 0.263977 0.724E-03 0.007242 0.152E-04 11001.8566
672 -552.032794 0.101E-03 0.263931 0.722E-03 0.007241 0.152E-04 11005.2343
673 -552.032793 0.101E-03 0.263920 0.721E-03 0.007241 0.151E-04 11012.3427
676 -552.032795 0.101E-03 0.263941 0.723E-03 0.007241 0.151E-04 11014.2584
677 -552.032793 0.101E-03 0.263933 0.722E-03 0.007241 0.151E-04 11017.0007
678 -552.032792 0.101E-03 0.263928 0.721E-03 0.007240 0.151E-04 11020.7034
679 -552.032792 0.101E-03 0.263934 0.720E-03 0.007240 0.151E-04 11026.8652
680 -552.032790 0.100E-03 0.263922 0.719E-03 0.007240 0.151E-04 11028.8215
681 -552.032799 0.101E-03 0.263990 0.721E-03 0.007241 0.151E-04 11036.3706
682 -552.032801 0.101E-03 0.264010 0.720E-03 0.007241 0.151E-04 11043.3531
683 -552.032802 0.100E-03 0.264010 0.719E-03 0.007242 0.151E-04 11048.4040
684 -552.032800 0.100E-03 0.264005 0.718E-03 0.007241 0.150E-04 11056.5750
685 -552.032786 0.100E-03 0.263954 0.720E-03 0.007238 0.150E-04 11061.8421
686 -552.032781 0.100E-03 0.263917 0.720E-03 0.007237 0.150E-04 11071.8863
690 -552.032782 0.998E-04 0.263934 0.717E-03 0.007237 0.149E-04 11076.0905
693 -552.032778 0.995E-04 0.263909 0.715E-03 0.007236 0.148E-04 11087.1717
695 -552.032773 0.993E-04 0.263879 0.714E-03 0.007236 0.148E-04 11088.2784
696 -552.032769 0.992E-04 0.263853 0.713E-03 0.007235 0.148E-04 11090.4311
697 -552.032778 0.995E-04 0.263918 0.715E-03 0.007236 0.148E-04 11091.7279
698 -552.032777 0.993E-04 0.263922 0.714E-03 0.007236 0.148E-04 11101.8484
700 -552.032774 0.994E-04 0.263912 0.715E-03 0.007235 0.148E-04 11103.1993
701 -552.032772 0.993E-04 0.263899 0.714E-03 0.007235 0.148E-04 11106.7320
702 -552.032767 0.993E-04 0.263870 0.714E-03 0.007234 0.148E-04 11108.6991
704 -552.032769 0.992E-04 0.263893 0.714E-03 0.007234 0.148E-04 11116.1782
706 -552.032774 0.991E-04 0.263914 0.712E-03 0.007235 0.148E-04 11118.0050
707 -552.032776 0.989E-04 0.263923 0.711E-03 0.007236 0.148E-04 11122.8304
708 -552.032774 0.988E-04 0.263918 0.710E-03 0.007235 0.147E-04 11124.3771
709 -552.032779 0.988E-04 0.263951 0.710E-03 0.007236 0.147E-04 11131.3935
710 -552.032780 0.986E-04 0.263969 0.709E-03 0.007236 0.147E-04 11138.7251
711 -552.032776 0.985E-04 0.263943 0.709E-03 0.007235 0.147E-04 11140.4080
712 -552.032775 0.984E-04 0.263933 0.708E-03 0.007235 0.147E-04 11145.7789
713 -552.032775 0.983E-04 0.263935 0.707E-03 0.007235 0.146E-04 11149.7923
715 -552.032775 0.980E-04 0.263933 0.705E-03 0.007235 0.146E-04 11160.0749
718 -552.032772 0.976E-04 0.263910 0.702E-03 0.007235 0.145E-04 11166.0373
719 -552.032778 0.976E-04 0.263954 0.703E-03 0.007235 0.145E-04 11173.6175
720 -552.032778 0.975E-04 0.263967 0.702E-03 0.007235 0.145E-04 11176.2596
721 -552.032778 0.974E-04 0.263961 0.701E-03 0.007235 0.145E-04 11177.9692
722 -552.032778 0.972E-04 0.263960 0.700E-03 0.007236 0.145E-04 11180.0632
723 -552.032779 0.971E-04 0.263961 0.699E-03 0.007236 0.145E-04 11188.3355
726 -552.032778 0.968E-04 0.263951 0.697E-03 0.007236 0.144E-04 11191.1638
727 -552.032778 0.966E-04 0.263951 0.696E-03 0.007236 0.144E-04 11192.4335
728 -552.032773 0.967E-04 0.263913 0.696E-03 0.007235 0.144E-04 11194.0982
730 -552.032779 0.966E-04 0.263950 0.695E-03 0.007236 0.144E-04 11203.2762
734 -552.032775 0.961E-04 0.263922 0.692E-03 0.007235 0.143E-04 11207.9787
735 -552.032771 0.961E-04 0.263903 0.691E-03 0.007235 0.143E-04 11217.3272
738 -552.032774 0.957E-04 0.263934 0.689E-03 0.007235 0.143E-04 11219.8947
739 -552.032775 0.956E-04 0.263930 0.688E-03 0.007235 0.143E-04 11223.9831
740 -552.032771 0.956E-04 0.263906 0.688E-03 0.007234 0.142E-04 11231.3144
741 -552.032774 0.955E-04 0.263933 0.687E-03 0.007235 0.142E-04 11233.0573
742 -552.032770 0.954E-04 0.263914 0.687E-03 0.007234 0.142E-04 11235.5731
743 -552.032771 0.953E-04 0.263913 0.686E-03 0.007234 0.142E-04 11238.2375
744 -552.032772 0.951E-04 0.263916 0.685E-03 0.007234 0.142E-04 11246.2244
746 -552.032769 0.949E-04 0.263898 0.683E-03 0.007234 0.141E-04 11251.3371
747 -552.032769 0.948E-04 0.263902 0.682E-03 0.007234 0.141E-04 11260.3733
748 -552.032771 0.947E-04 0.263912 0.681E-03 0.007234 0.141E-04 11262.6885
750 -552.032769 0.941E-04 0.263891 0.679E-03 0.007234 0.140E-04 11265.8443
751 -552.032770 0.940E-04 0.263898 0.678E-03 0.007234 0.140E-04 11268.0316
752 -552.032771 0.939E-04 0.263907 0.677E-03 0.007234 0.140E-04 11277.1999
756 -552.032771 0.938E-04 0.263921 0.677E-03 0.007234 0.139E-04 11278.9587
757 -552.032766 0.938E-04 0.263889 0.677E-03 0.007233 0.139E-04 11281.8051
758 -552.032766 0.937E-04 0.263884 0.676E-03 0.007233 0.139E-04 11284.6674
759 -552.032772 0.938E-04 0.263936 0.677E-03 0.007234 0.139E-04 11292.7768
760 -552.032766 0.938E-04 0.263897 0.678E-03 0.007233 0.139E-04 11294.1337
761 -552.032762 0.938E-04 0.263868 0.677E-03 0.007233 0.139E-04 11298.5669
763 -552.032762 0.936E-04 0.263869 0.676E-03 0.007233 0.139E-04 11300.9284
764 -552.032759 0.935E-04 0.263852 0.675E-03 0.007232 0.139E-04 11307.4923
766 -552.032759 0.933E-04 0.263851 0.674E-03 0.007232 0.139E-04 11308.6053
767 -552.032755 0.932E-04 0.263835 0.673E-03 0.007231 0.139E-04 11312.1771
768 -552.032752 0.932E-04 0.263807 0.673E-03 0.007231 0.138E-04 11315.1279
769 -552.032753 0.931E-04 0.263820 0.672E-03 0.007231 0.138E-04 11322.0353
770 -552.032758 0.931E-04 0.263839 0.671E-03 0.007232 0.138E-04 11324.7332
771 -552.032759 0.930E-04 0.263842 0.671E-03 0.007232 0.138E-04 11325.8284
772 -552.032759 0.928E-04 0.263857 0.670E-03 0.007232 0.138E-04 11333.2392
773 -552.032759 0.927E-04 0.263865 0.669E-03 0.007232 0.138E-04 11336.8500
775 -552.032765 0.928E-04 0.263908 0.670E-03 0.007233 0.138E-04 11342.4268
776 -552.032774 0.931E-04 0.263962 0.671E-03 0.007234 0.138E-04 11344.4735
777 -552.032771 0.930E-04 0.263943 0.671E-03 0.007234 0.138E-04 11350.8950
779 -552.032775 0.928E-04 0.263970 0.669E-03 0.007234 0.138E-04 11352.5419
780 -552.032773 0.927E-04 0.263954 0.669E-03 0.007234 0.138E-04 11354.9448
781 -552.032770 0.927E-04 0.263933 0.668E-03 0.007234 0.138E-04 11357.4655
782 -552.032775 0.927E-04 0.263975 0.669E-03 0.007234 0.138E-04 11359.5615
783 -552.032775 0.925E-04 0.263972 0.668E-03 0.007234 0.138E-04 11365.7867
786 -552.032784 0.926E-04 0.264034 0.667E-03 0.007236 0.138E-04 11370.7947
787 -552.032780 0.925E-04 0.264009 0.667E-03 0.007235 0.138E-04 11373.4803
788 -552.032783 0.925E-04 0.264045 0.667E-03 0.007235 0.138E-04 11380.4386
791 -552.032785 0.923E-04 0.264063 0.666E-03 0.007235 0.137E-04 11383.5769
793 -552.032788 0.923E-04 0.264089 0.667E-03 0.007236 0.137E-04 11391.2767
794 -552.032785 0.922E-04 0.264071 0.666E-03 0.007235 0.137E-04 11395.4184
796 -552.032786 0.920E-04 0.264072 0.664E-03 0.007236 0.137E-04 11398.7446
797 -552.032788 0.919E-04 0.264081 0.664E-03 0.007236 0.137E-04 11401.8417
798 -552.032788 0.918E-04 0.264084 0.663E-03 0.007236 0.136E-04 11403.7045
799 -552.032783 0.918E-04 0.264048 0.663E-03 0.007235 0.136E-04 11410.7034
800 -552.032783 0.917E-04 0.264053 0.662E-03 0.007235 0.136E-04 11414.3710
801 -552.032782 0.916E-04 0.264040 0.661E-03 0.007235 0.136E-04 11416.7926
802 -552.032787 0.916E-04 0.264078 0.662E-03 0.007236 0.136E-04 11418.9303
803 -552.032786 0.915E-04 0.264080 0.661E-03 0.007235 0.136E-04 11425.5088
805 -552.032781 0.914E-04 0.264040 0.660E-03 0.007235 0.136E-04 11429.1150
806 -552.032780 0.913E-04 0.264035 0.659E-03 0.007235 0.136E-04 11431.0927
807 -552.032779 0.912E-04 0.264023 0.659E-03 0.007234 0.135E-04 11438.7553
809 -552.032772 0.911E-04 0.263966 0.658E-03 0.007234 0.135E-04 11440.7946
810 -552.032776 0.911E-04 0.264001 0.658E-03 0.007234 0.135E-04 11443.2054
811 -552.032773 0.910E-04 0.263974 0.658E-03 0.007234 0.135E-04 11444.8195
812 -552.032774 0.909E-04 0.263980 0.657E-03 0.007234 0.135E-04 11446.5226
813 -552.032769 0.910E-04 0.263938 0.658E-03 0.007233 0.135E-04 11453.9332
817 -552.032777 0.908E-04 0.263995 0.656E-03 0.007235 0.135E-04 11459.9688
818 -552.032775 0.907E-04 0.263982 0.656E-03 0.007234 0.135E-04 11461.2844
819 -552.032776 0.906E-04 0.263984 0.655E-03 0.007234 0.134E-04 11467.3239
821 -552.032779 0.904E-04 0.264010 0.654E-03 0.007235 0.134E-04 11469.5281
822 -552.032784 0.904E-04 0.264043 0.654E-03 0.007236 0.134E-04 11471.6988
824 -552.032781 0.904E-04 0.264029 0.654E-03 0.007235 0.134E-04 11476.0446
825 -552.032780 0.903E-04 0.264019 0.653E-03 0.007235 0.134E-04 11482.4413
828 -552.032775 0.902E-04 0.264000 0.652E-03 0.007234 0.134E-04 11486.4322
829 -552.032779 0.902E-04 0.264031 0.652E-03 0.007235 0.134E-04 11487.6803
830 -552.032774 0.902E-04 0.263996 0.652E-03 0.007234 0.134E-04 11489.7937
831 -552.032772 0.901E-04 0.263988 0.652E-03 0.007233 0.134E-04 11499.4296
833 -552.032772 0.900E-04 0.263988 0.651E-03 0.007233 0.133E-04 11503.6249
835 -552.032769 0.898E-04 0.263980 0.649E-03 0.007233 0.133E-04 11513.9859
837 -552.032741 0.871E-04 0.263802 0.633E-03 0.007228 0.128E-04 11516.6455
838 -552.032737 0.870E-04 0.263772 0.633E-03 0.007227 0.128E-04 11517.9739
839 -552.032732 0.871E-04 0.263735 0.633E-03 0.007227 0.128E-04 11520.7252
840 -552.032737 0.871E-04 0.263777 0.634E-03 0.007227 0.128E-04 11529.4430
843 -552.032742 0.870E-04 0.263812 0.633E-03 0.007228 0.128E-04 11534.1262
845 -552.032736 0.869E-04 0.263770 0.632E-03 0.007227 0.128E-04 11536.6774
846 -552.032737 0.868E-04 0.263793 0.632E-03 0.007227 0.128E-04 11545.2002
849 -552.032739 0.865E-04 0.263807 0.630E-03 0.007227 0.128E-04 11546.5292
850 -552.032741 0.865E-04 0.263812 0.629E-03 0.007228 0.128E-04 11547.8964
851 -552.032739 0.864E-04 0.263796 0.629E-03 0.007228 0.127E-04 11554.1349
852 -552.032736 0.863E-04 0.263776 0.628E-03 0.007227 0.127E-04 11559.4929
855 -552.032739 0.860E-04 0.263790 0.626E-03 0.007227 0.127E-04 11560.9841
856 -552.032739 0.859E-04 0.263785 0.625E-03 0.007228 0.127E-04 11566.6430
857 -552.032735 0.859E-04 0.263757 0.625E-03 0.007227 0.127E-04 11575.5332
862 -552.032729 0.855E-04 0.263729 0.622E-03 0.007226 0.126E-04 11580.6287
863 -552.032729 0.854E-04 0.263728 0.621E-03 0.007226 0.126E-04 11581.6405
864 -552.032727 0.853E-04 0.263705 0.621E-03 0.007226 0.126E-04 11583.9895
865 -552.032725 0.853E-04 0.263688 0.621E-03 0.007226 0.126E-04 11589.9370
867 -552.032722 0.851E-04 0.263671 0.619E-03 0.007225 0.126E-04 11592.7959
868 -552.032719 0.850E-04 0.263651 0.619E-03 0.007225 0.125E-04 11597.4598
870 -552.032721 0.850E-04 0.263670 0.619E-03 0.007225 0.125E-04 11600.6268
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
7.224385539044725E-003
-------
.. >>>>> [ RES MEM : 5.707928 GB ] [ VIRT MEM : 15.844269 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29424.018448 s ] [ CPU TIME: 1981515.650949 s ] <<<<< ..
* Number of generators 2621435
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.746971 GB ] [ VIRT MEM : 15.884315 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29424.079805 s ] [ CPU TIME: 1981515.711543 s ] <<<<< ..
* Number of selectors 2621435
* pt2_n_tasks_max 263
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9406310859449956
Summary at N_det = 2621440
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.99017752
# PT2 -0.04254081 0.00008491
# rPT2 -0.04223568 0.00008430
#
# E+PT2 -552.03271833 0.00008491
# E+rPT2 -552.03241321 0.00008430
# ============ =============================
N_det = 2621440
N_states = 1
* State 1
< S^2 > = 3.651701456561624E-003
E = -551.990177521024
Variance = 0.263653393054738 +/- 6.186452507967788E-004
PT norm = 8.499638544693960E-002 +/- 7.363424627570361E-005
PT2 = -4.254081106092188E-002 +/- 8.490570903152024E-005
rPT2 = -4.223568419479335E-002 +/- 8.429671704789050E-005
E+PT2 = -552.032718332085 +/- 8.490570903152024E-005
E+rPT2 = -552.032413205219 +/- 8.429671704789050E-005
-----
Energy components
=================
State 1
---------
Vnn = 202.700650649077
Ven = -1710.68758266251
Vee = 403.983085313773
Vecp = 0.000000000000000E+000
T = 552.013669178632
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0490 -552.05090425
-0.0569 -552.04817649
-0.0654 -552.04745807
-0.0746 -552.04777000
-0.0857 -552.04764349
-0.0992 -552.04720167
-0.1153 -552.04708198
=========== ===================
* Number of unique alpha determinants 331399
* Number of unique beta determinants 331518
.. >>>>> [ RES MEM : 6.791447 GB ] [ VIRT MEM : 16.958408 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32012.782360 s ] [ CPU TIME: 1984788.113540 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) 9.084009673446417
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -551.9901775210 0.003652 0.161E-02
1 -551.9987693433 0.003193 0.153E-03
2 -551.9989420313 0.003209 0.121E-04
3 -551.9989681745 0.003222 0.193E-05
4 -551.9989739692 0.003227 0.372E-06
5 -551.9989752343 0.003223 0.656E-07
6 -551.9989754599 0.003221 0.135E-07
7 -551.9989755057 0.003221 0.281E-08
8 -551.9989755152 0.003221 0.593E-09
9 -551.9989755172 0.003222 0.123E-09
10 -551.9989755176 0.003222 0.245E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 11.741680 GB ] [ VIRT MEM : 22.797691 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 60738.458597 s ] [ CPU TIME: 2018287.146397 s ] <<<<< ..
.. >>>>> [ RES MEM : 6.273010 GB ] [ VIRT MEM : 16.389473 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 60739.050539 s ] [ CPU TIME: 2018303.469195 s ] <<<<< ..
* Energy of state 1 -551.9989755175827
* S^2 of state 1 0.3221539745734679E-02
* Saved determinants 5242880
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 6.257717 GB ] [ VIRT MEM : 16.389473 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 60773.414659 s ] [ CPU TIME: 2018577.183959 s ] <<<<< ..
* Number of generators 5242872
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 6.341419 GB ] [ VIRT MEM : 16.464695 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 60776.040786 s ] [ CPU TIME: 2018701.972362 s ] <<<<< ..
* Number of selectors 5242872
* pt2_n_tasks_max 525
* PT2 Energy denominator -551.9989755175827
.. >>>>> [ RES MEM : 7.044819 GB ] [ VIRT MEM : 17.169296 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 60778.494825 s ] [ CPU TIME: 2018915.183087 s ] <<<<< ..
* Number of generators 5242872
* Number of comb teeth 100
.. >>>>> [ RES MEM : 7.044842 GB ] [ VIRT MEM : 17.169296 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 60778.565475 s ] [ CPU TIME: 2018915.253620 s ] <<<<< ..
* Number of selectors 5242872
* pt2_n_tasks_max 525
* Number of tasks 5584070
* Number of fragmented tasks 7960
* Number of threads for PT2 128
* Memory (Gb) 48.47137114942074
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -552.035204 0.274E-02 0.230999 0.204E-01 0.005991 0.387E-03 4443.0396
4 -552.034587 0.197E-02 0.226111 0.148E-01 0.005905 0.277E-03 5228.4353
5 -552.034015 0.160E-02 0.222559 0.118E-01 0.005806 0.233E-03 5884.8571
6 -552.034763 0.151E-02 0.227040 0.106E-01 0.005932 0.230E-03 6575.0691
7 -552.035016 0.130E-02 0.229046 0.913E-02 0.005966 0.196E-03 6968.4175
8 -552.035221 0.113E-02 0.230609 0.801E-02 0.005989 0.170E-03 7618.3157
9 -552.035047 0.101E-02 0.229244 0.717E-02 0.005966 0.151E-03 8181.0312
10 -552.035423 0.974E-03 0.230942 0.658E-02 0.006042 0.154E-03 8254.2474
11 -552.035233 0.897E-03 0.229274 0.616E-02 0.006022 0.140E-03 8356.1040
12 -552.035387 0.837E-03 0.230753 0.583E-02 0.006035 0.129E-03 8594.9576
13 -552.035020 0.855E-03 0.227958 0.607E-02 0.005984 0.129E-03 8713.8528
14 -552.035132 0.798E-03 0.229088 0.571E-02 0.005993 0.120E-03 9070.1108
15 -552.035301 0.764E-03 0.230245 0.545E-02 0.006018 0.115E-03 9279.7119
16 -552.034963 0.800E-03 0.227701 0.578E-02 0.005972 0.118E-03 9318.2081
17 -552.034887 0.756E-03 0.226728 0.552E-02 0.005971 0.111E-03 9405.0833
18 -552.034953 0.713E-03 0.226972 0.520E-02 0.005986 0.105E-03 9557.3181
19 -552.035069 0.684E-03 0.227870 0.499E-02 0.006002 0.101E-03 9855.7334
20 -552.035261 0.677E-03 0.229259 0.494E-02 0.006030 0.995E-04 10138.5053
21 -552.035344 0.646E-03 0.229740 0.468E-02 0.006045 0.956E-04 10200.3704
22 -552.035256 0.622E-03 0.229340 0.448E-02 0.006026 0.930E-04 10297.1548
23 -552.035378 0.610E-03 0.230427 0.445E-02 0.006039 0.899E-04 10377.9707
24 -552.035552 0.610E-03 0.231500 0.439E-02 0.006068 0.911E-04 10520.6855
25 -552.035543 0.585E-03 0.231818 0.422E-02 0.006060 0.878E-04 10616.1567
26 -552.035422 0.577E-03 0.230922 0.418E-02 0.006042 0.863E-04 10682.9401
27 -552.035369 0.557E-03 0.230540 0.404E-02 0.006034 0.834E-04 10993.4875
28 -552.035293 0.542E-03 0.230043 0.392E-02 0.006021 0.813E-04 11179.3149
29 -552.035265 0.522E-03 0.230105 0.376E-02 0.006012 0.791E-04 11344.6683
30 -552.035344 0.511E-03 0.230813 0.371E-02 0.006020 0.768E-04 11589.8966
31 -552.035287 0.498E-03 0.230404 0.362E-02 0.006012 0.749E-04 11677.3092
32 -552.035319 0.485E-03 0.230486 0.351E-02 0.006019 0.730E-04 11839.4951
33 -552.035353 0.470E-03 0.230798 0.339E-02 0.006022 0.713E-04 11929.1934
34 -552.035341 0.456E-03 0.230719 0.329E-02 0.006021 0.691E-04 12069.1636
35 -552.035328 0.443E-03 0.230500 0.320E-02 0.006021 0.671E-04 12170.4684
36 -552.035260 0.436E-03 0.230165 0.313E-02 0.006009 0.665E-04 12255.3830
37 -552.035293 0.426E-03 0.230445 0.305E-02 0.006012 0.647E-04 12329.4202
38 -552.035258 0.414E-03 0.230018 0.297E-02 0.006011 0.630E-04 12406.7076
39 -552.035408 0.431E-03 0.230998 0.306E-02 0.006034 0.655E-04 12456.0336
40 -552.035267 0.443E-03 0.230011 0.313E-02 0.006013 0.672E-04 12531.5148
41 -552.035379 0.451E-03 0.231063 0.325E-02 0.006023 0.673E-04 12632.9814
42 -552.035355 0.440E-03 0.230765 0.319E-02 0.006023 0.657E-04 12734.3884
43 -552.035447 0.440E-03 0.231482 0.319E-02 0.006035 0.652E-04 12837.8995
44 -552.035499 0.432E-03 0.231933 0.315E-02 0.006040 0.637E-04 12864.6368
45 -552.035601 0.434E-03 0.232578 0.315E-02 0.006056 0.643E-04 12935.6800
46 -552.035541 0.428E-03 0.232268 0.309E-02 0.006045 0.638E-04 12959.7979
47 -552.035479 0.424E-03 0.231847 0.306E-02 0.006035 0.632E-04 13059.6662
48 -552.035391 0.423E-03 0.231206 0.306E-02 0.006023 0.629E-04 13109.5984
49 -552.035399 0.414E-03 0.231281 0.300E-02 0.006023 0.616E-04 13159.0539
50 -552.035411 0.406E-03 0.231303 0.294E-02 0.006026 0.604E-04 13235.9148
51 -552.035411 0.398E-03 0.231306 0.288E-02 0.006026 0.592E-04 13285.8953
52 -552.035368 0.393E-03 0.231032 0.284E-02 0.006019 0.585E-04 13344.0331
53 -552.035297 0.392E-03 0.230626 0.282E-02 0.006006 0.587E-04 13373.6677
54 -552.035402 0.399E-03 0.231426 0.288E-02 0.006020 0.593E-04 13442.3591
55 -552.035428 0.389E-03 0.231550 0.280E-02 0.006025 0.581E-04 13506.0007
56 -552.035450 0.382E-03 0.231589 0.275E-02 0.006030 0.573E-04 13529.9343
57 -552.035498 0.379E-03 0.231832 0.271E-02 0.006039 0.570E-04 13534.5820
58 -552.035519 0.373E-03 0.232100 0.267E-02 0.006040 0.561E-04 13604.9051
59 -552.035530 0.366E-03 0.232299 0.263E-02 0.006039 0.552E-04 13610.7409
60 -552.035647 0.379E-03 0.233073 0.270E-02 0.006058 0.573E-04 13654.3137
61 -552.035685 0.375E-03 0.233440 0.268E-02 0.006061 0.564E-04 13703.3704
62 -552.035719 0.370E-03 0.233754 0.265E-02 0.006065 0.556E-04 13752.5702
63 -552.035717 0.364E-03 0.233835 0.262E-02 0.006062 0.547E-04 13830.3842
64 -552.035714 0.358E-03 0.233743 0.258E-02 0.006063 0.538E-04 13843.6197
65 -552.035650 0.358E-03 0.233392 0.256E-02 0.006052 0.541E-04 13865.0811
66 -552.035529 0.373E-03 0.232477 0.268E-02 0.006036 0.557E-04 13876.1063
67 -552.035544 0.368E-03 0.232571 0.265E-02 0.006038 0.549E-04 13921.9577
68 -552.035509 0.364E-03 0.232339 0.262E-02 0.006032 0.544E-04 13970.8830
69 -552.035568 0.363E-03 0.232863 0.263E-02 0.006039 0.540E-04 14034.3451
70 -552.035604 0.357E-03 0.233110 0.258E-02 0.006044 0.531E-04 14042.6374
71 -552.035576 0.353E-03 0.232982 0.255E-02 0.006038 0.526E-04 14122.9044
72 -552.035576 0.348E-03 0.232926 0.251E-02 0.006039 0.519E-04 14127.0389
73 -552.035571 0.343E-03 0.232894 0.248E-02 0.006038 0.512E-04 14165.4850
74 -552.035566 0.339E-03 0.232787 0.245E-02 0.006038 0.505E-04 14246.4966
75 -552.035580 0.334E-03 0.232912 0.242E-02 0.006040 0.498E-04 14274.1512
76 -552.035635 0.332E-03 0.233325 0.240E-02 0.006047 0.495E-04 14319.7650
77 -552.035592 0.331E-03 0.233016 0.239E-02 0.006041 0.493E-04 14394.0188
78 -552.035588 0.326E-03 0.232949 0.236E-02 0.006042 0.486E-04 14461.9108
79 -552.035566 0.322E-03 0.232792 0.233E-02 0.006039 0.480E-04 14468.3421
80 -552.035599 0.320E-03 0.233094 0.232E-02 0.006042 0.475E-04 14548.7122
81 -552.035672 0.325E-03 0.233620 0.235E-02 0.006053 0.481E-04 14568.1102
82 -552.035673 0.321E-03 0.233658 0.232E-02 0.006052 0.476E-04 14633.4614
84 -552.035776 0.322E-03 0.234359 0.232E-02 0.006068 0.481E-04 14693.7652
85 -552.035819 0.321E-03 0.234747 0.233E-02 0.006072 0.478E-04 14741.8623
86 -552.035749 0.324E-03 0.234224 0.235E-02 0.006063 0.481E-04 14797.4673
87 -552.035742 0.320E-03 0.234193 0.232E-02 0.006061 0.475E-04 14864.4900
88 -552.035696 0.320E-03 0.233816 0.232E-02 0.006056 0.473E-04 14869.0552
89 -552.035651 0.320E-03 0.233463 0.232E-02 0.006050 0.472E-04 14928.5272
90 -552.035686 0.318E-03 0.233648 0.231E-02 0.006056 0.470E-04 14934.9541
91 -552.035730 0.318E-03 0.233981 0.230E-02 0.006062 0.469E-04 15014.5399
92 -552.035700 0.315E-03 0.233799 0.228E-02 0.006057 0.465E-04 15053.2140
93 -552.035637 0.318E-03 0.233352 0.230E-02 0.006048 0.470E-04 15106.7426
94 -552.035615 0.315E-03 0.233186 0.228E-02 0.006044 0.466E-04 15126.5330
95 -552.035664 0.315E-03 0.233479 0.228E-02 0.006053 0.468E-04 15152.1032
96 -552.035645 0.313E-03 0.233340 0.226E-02 0.006050 0.464E-04 15199.7986
97 -552.035650 0.310E-03 0.233436 0.224E-02 0.006050 0.459E-04 15259.5018
98 -552.035653 0.306E-03 0.233458 0.221E-02 0.006050 0.455E-04 15274.9573
100 -552.035695 0.302E-03 0.233761 0.218E-02 0.006056 0.448E-04 15325.8595
101 -552.035692 0.299E-03 0.233735 0.216E-02 0.006055 0.443E-04 15350.7583
103 -552.035650 0.297E-03 0.233604 0.214E-02 0.006046 0.443E-04 15424.4718
104 -552.035634 0.295E-03 0.233453 0.212E-02 0.006044 0.439E-04 15498.5004
105 -552.035610 0.293E-03 0.233227 0.211E-02 0.006042 0.435E-04 15570.7370
107 -552.035618 0.288E-03 0.233359 0.208E-02 0.006042 0.429E-04 15597.5212
108 -552.035718 0.303E-03 0.233987 0.215E-02 0.006058 0.455E-04 15599.5776
109 -552.035718 0.300E-03 0.233996 0.213E-02 0.006058 0.451E-04 15632.9253
110 -552.035757 0.300E-03 0.234351 0.214E-02 0.006062 0.449E-04 15677.0887
111 -552.035742 0.298E-03 0.234267 0.213E-02 0.006059 0.446E-04 15729.7685
112 -552.035728 0.295E-03 0.234227 0.211E-02 0.006056 0.443E-04 15752.0454
113 -552.035750 0.293E-03 0.234364 0.209E-02 0.006060 0.441E-04 15815.8792
114 -552.035696 0.296E-03 0.233981 0.211E-02 0.006052 0.444E-04 15871.3668
115 -552.035695 0.293E-03 0.233973 0.209E-02 0.006052 0.440E-04 15921.4012
116 -552.035721 0.292E-03 0.234102 0.208E-02 0.006057 0.440E-04 15930.3604
117 -552.035759 0.292E-03 0.234382 0.208E-02 0.006063 0.439E-04 15938.8866
118 -552.035691 0.297E-03 0.233905 0.211E-02 0.006052 0.448E-04 15971.0027
119 -552.035695 0.295E-03 0.233904 0.210E-02 0.006053 0.444E-04 15988.0897
120 -552.035679 0.293E-03 0.233765 0.208E-02 0.006051 0.441E-04 16061.0554
122 -552.035701 0.290E-03 0.233978 0.206E-02 0.006054 0.437E-04 16109.7298
123 -552.035670 0.289E-03 0.233746 0.206E-02 0.006049 0.435E-04 16184.2042
124 -552.035632 0.290E-03 0.233473 0.206E-02 0.006044 0.435E-04 16246.2346
125 -552.035582 0.292E-03 0.233156 0.207E-02 0.006036 0.439E-04 16307.0929
126 -552.035601 0.289E-03 0.233340 0.205E-02 0.006037 0.437E-04 16368.2861
127 -552.035576 0.288E-03 0.233169 0.204E-02 0.006033 0.435E-04 16380.5782
128 -552.035531 0.289E-03 0.232866 0.205E-02 0.006026 0.437E-04 16449.8792
129 -552.035563 0.289E-03 0.233080 0.204E-02 0.006031 0.436E-04 16457.4324
130 -552.035539 0.287E-03 0.232889 0.204E-02 0.006028 0.434E-04 16459.2778
131 -552.035543 0.285E-03 0.232903 0.202E-02 0.006029 0.431E-04 16525.1671
132 -552.035563 0.284E-03 0.233090 0.201E-02 0.006031 0.428E-04 16530.1849
133 -552.035569 0.282E-03 0.233131 0.200E-02 0.006032 0.425E-04 16533.9619
134 -552.035548 0.280E-03 0.233016 0.199E-02 0.006028 0.421E-04 16577.9176
135 -552.035543 0.278E-03 0.232941 0.197E-02 0.006028 0.418E-04 16599.2739
136 -552.035565 0.276E-03 0.233104 0.197E-02 0.006031 0.416E-04 16637.8778
137 -552.035569 0.274E-03 0.233170 0.195E-02 0.006031 0.413E-04 16707.8597
138 -552.035558 0.273E-03 0.233083 0.194E-02 0.006029 0.410E-04 16750.3002
139 -552.035578 0.271E-03 0.233278 0.194E-02 0.006031 0.407E-04 16768.8941
140 -552.035574 0.269E-03 0.233264 0.192E-02 0.006030 0.405E-04 16772.7227
141 -552.035523 0.272E-03 0.232925 0.194E-02 0.006022 0.410E-04 16812.1883
142 -552.035520 0.270E-03 0.232962 0.192E-02 0.006021 0.406E-04 16856.8288
143 -552.035542 0.269E-03 0.233135 0.191E-02 0.006024 0.405E-04 16916.4637
144 -552.035509 0.269E-03 0.232917 0.191E-02 0.006019 0.405E-04 16932.1187
145 -552.035485 0.268E-03 0.232762 0.191E-02 0.006015 0.404E-04 16950.3220
146 -552.035468 0.267E-03 0.232648 0.190E-02 0.006012 0.402E-04 16977.1947
147 -552.035475 0.265E-03 0.232770 0.189E-02 0.006012 0.400E-04 17036.7779
148 -552.035451 0.264E-03 0.232589 0.188E-02 0.006008 0.398E-04 17061.0727
149 -552.035453 0.263E-03 0.232614 0.187E-02 0.006009 0.396E-04 17114.8280
150 -552.035438 0.261E-03 0.232550 0.186E-02 0.006006 0.393E-04 17135.9172
151 -552.035441 0.259E-03 0.232555 0.185E-02 0.006006 0.391E-04 17169.5707
152 -552.035451 0.258E-03 0.232615 0.183E-02 0.006008 0.389E-04 17233.6040
153 -552.035436 0.257E-03 0.232498 0.183E-02 0.006006 0.386E-04 17282.0989
154 -552.035447 0.255E-03 0.232587 0.182E-02 0.006008 0.384E-04 17337.2197
155 -552.035405 0.257E-03 0.232295 0.183E-02 0.006002 0.387E-04 17403.5977
156 -552.035417 0.256E-03 0.232331 0.182E-02 0.006004 0.385E-04 17427.6311
157 -552.035420 0.254E-03 0.232366 0.181E-02 0.006004 0.383E-04 17462.2106
158 -552.035421 0.252E-03 0.232379 0.179E-02 0.006004 0.380E-04 17487.3784
159 -552.035432 0.251E-03 0.232462 0.178E-02 0.006006 0.378E-04 17534.8747
160 -552.035452 0.250E-03 0.232577 0.178E-02 0.006010 0.376E-04 17580.5913
161 -552.035453 0.248E-03 0.232583 0.177E-02 0.006009 0.374E-04 17590.1879
162 -552.035476 0.248E-03 0.232737 0.176E-02 0.006013 0.373E-04 17611.9362
163 -552.035519 0.250E-03 0.233022 0.177E-02 0.006020 0.377E-04 17674.2769
165 -552.035537 0.247E-03 0.233130 0.176E-02 0.006023 0.373E-04 17728.7780
166 -552.035527 0.246E-03 0.233036 0.175E-02 0.006022 0.371E-04 17734.8361
167 -552.035531 0.245E-03 0.233078 0.174E-02 0.006022 0.369E-04 17772.6402
168 -552.035524 0.243E-03 0.233015 0.173E-02 0.006021 0.367E-04 17803.2259
169 -552.035527 0.242E-03 0.233019 0.172E-02 0.006022 0.364E-04 17858.7283
170 -552.035532 0.241E-03 0.233021 0.171E-02 0.006023 0.363E-04 17925.1280
171 -552.035537 0.240E-03 0.233080 0.170E-02 0.006023 0.361E-04 17954.1570
172 -552.035541 0.238E-03 0.233084 0.169E-02 0.006024 0.359E-04 18020.5806
173 -552.035525 0.237E-03 0.232991 0.168E-02 0.006022 0.358E-04 18021.8088
174 -552.035535 0.236E-03 0.233091 0.168E-02 0.006023 0.356E-04 18069.5319
175 -552.035513 0.236E-03 0.232921 0.168E-02 0.006020 0.355E-04 18118.1835
176 -552.035512 0.235E-03 0.232922 0.167E-02 0.006019 0.353E-04 18143.0428
177 -552.035535 0.234E-03 0.233084 0.167E-02 0.006022 0.352E-04 18174.0244
178 -552.035544 0.233E-03 0.233129 0.166E-02 0.006024 0.351E-04 18176.9625
179 -552.035517 0.233E-03 0.232930 0.166E-02 0.006020 0.351E-04 18195.3783
180 -552.035521 0.232E-03 0.232994 0.165E-02 0.006020 0.349E-04 18216.5065
181 -552.035498 0.232E-03 0.232830 0.165E-02 0.006017 0.349E-04 18269.9457
182 -552.035505 0.231E-03 0.232880 0.164E-02 0.006018 0.347E-04 18326.0902
183 -552.035494 0.230E-03 0.232809 0.164E-02 0.006016 0.346E-04 18337.3946
184 -552.035509 0.230E-03 0.232875 0.164E-02 0.006019 0.346E-04 18343.6007
185 -552.035499 0.229E-03 0.232828 0.163E-02 0.006018 0.345E-04 18362.5636
186 -552.035508 0.228E-03 0.232885 0.162E-02 0.006019 0.343E-04 18387.1730
187 -552.035505 0.227E-03 0.232885 0.161E-02 0.006018 0.341E-04 18395.8532
188 -552.035530 0.227E-03 0.233070 0.162E-02 0.006021 0.341E-04 18434.9611
189 -552.035556 0.227E-03 0.233276 0.162E-02 0.006025 0.341E-04 18474.7329
190 -552.035545 0.226E-03 0.233267 0.161E-02 0.006022 0.341E-04 18514.5453
191 -552.035526 0.226E-03 0.233143 0.161E-02 0.006019 0.340E-04 18556.0169
192 -552.035571 0.229E-03 0.233479 0.164E-02 0.006026 0.342E-04 18580.4709
193 -552.035559 0.228E-03 0.233403 0.164E-02 0.006024 0.340E-04 18606.8947
194 -552.035555 0.227E-03 0.233370 0.163E-02 0.006024 0.339E-04 18662.1018
195 -552.035581 0.227E-03 0.233583 0.163E-02 0.006027 0.339E-04 18690.5181
196 -552.035587 0.226E-03 0.233635 0.163E-02 0.006028 0.337E-04 18693.3885
197 -552.035569 0.226E-03 0.233487 0.162E-02 0.006025 0.336E-04 18727.2845
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1456 -552.035273 0.750E-04 0.231685 0.549E-03 0.005978 0.109E-04 29246.1752
1457 -552.035272 0.749E-04 0.231684 0.549E-03 0.005978 0.109E-04 29248.4031
1458 -552.035270 0.749E-04 0.231666 0.548E-03 0.005978 0.109E-04 29249.7990
1459 -552.035269 0.749E-04 0.231652 0.548E-03 0.005977 0.109E-04 29253.3276
1460 -552.035270 0.748E-04 0.231662 0.548E-03 0.005978 0.109E-04 29257.6881
1462 -552.035271 0.748E-04 0.231671 0.547E-03 0.005978 0.108E-04 29269.1822
1467 -552.035268 0.746E-04 0.231637 0.547E-03 0.005977 0.108E-04 29271.3063
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1470 -552.035268 0.746E-04 0.231635 0.546E-03 0.005978 0.108E-04 29278.7688
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1484 -552.035262 0.742E-04 0.231601 0.543E-03 0.005976 0.108E-04 29305.9237
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1494 -552.035271 0.739E-04 0.231649 0.541E-03 0.005978 0.107E-04 29326.3648
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1497 -552.035269 0.738E-04 0.231637 0.540E-03 0.005978 0.107E-04 29333.4522
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1503 -552.035274 0.737E-04 0.231674 0.539E-03 0.005979 0.107E-04 29346.9975
1504 -552.035272 0.736E-04 0.231658 0.539E-03 0.005978 0.107E-04 29348.4313
1505 -552.035272 0.736E-04 0.231660 0.539E-03 0.005978 0.107E-04 29350.0153
1506 -552.035272 0.735E-04 0.231657 0.539E-03 0.005978 0.107E-04 29353.4057
1507 -552.035272 0.735E-04 0.231653 0.538E-03 0.005978 0.107E-04 29357.0177
1508 -552.035272 0.734E-04 0.231650 0.538E-03 0.005978 0.107E-04 29358.3699
1509 -552.035272 0.734E-04 0.231654 0.538E-03 0.005978 0.107E-04 29360.4292
1511 -552.035276 0.734E-04 0.231685 0.537E-03 0.005979 0.106E-04 29371.6621
1519 -552.035271 0.731E-04 0.231649 0.535E-03 0.005978 0.106E-04 29374.3102
1520 -552.035269 0.730E-04 0.231629 0.535E-03 0.005978 0.106E-04 29381.2205
1521 -552.035271 0.730E-04 0.231641 0.535E-03 0.005978 0.106E-04 29382.4251
1523 -552.035269 0.730E-04 0.231625 0.535E-03 0.005978 0.106E-04 29383.7362
1525 -552.035267 0.729E-04 0.231608 0.534E-03 0.005978 0.106E-04 29394.9424
1529 -552.035269 0.728E-04 0.231625 0.533E-03 0.005978 0.106E-04 29397.1359
1530 -552.035267 0.727E-04 0.231615 0.533E-03 0.005978 0.106E-04 29398.4339
1531 -552.035264 0.727E-04 0.231593 0.533E-03 0.005977 0.106E-04 29401.7546
1532 -552.035266 0.727E-04 0.231602 0.532E-03 0.005978 0.106E-04 29403.3634
1533 -552.035267 0.727E-04 0.231611 0.532E-03 0.005978 0.105E-04 29405.9463
1534 -552.035268 0.726E-04 0.231619 0.532E-03 0.005978 0.105E-04 29407.7361
1535 -552.035266 0.726E-04 0.231604 0.532E-03 0.005978 0.105E-04 29417.5103
1539 -552.035261 0.725E-04 0.231568 0.531E-03 0.005977 0.105E-04 29419.4187
1540 -552.035263 0.725E-04 0.231584 0.531E-03 0.005977 0.105E-04 29428.6696
1546 -552.035270 0.723E-04 0.231624 0.529E-03 0.005978 0.105E-04 29432.2016
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
5.978130199500465E-003
-------
.. >>>>> [ RES MEM : 7.039303 GB ] [ VIRT MEM : 17.409466 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 90233.088644 s ] [ CPU TIME: 5773515.213479 s ] <<<<< ..
* Number of generators 5242872
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.041042 GB ] [ VIRT MEM : 17.411419 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 90233.207898 s ] [ CPU TIME: 5773515.331888 s ] <<<<< ..
* Number of selectors 5242872
* pt2_n_tasks_max 525
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9494735827011335
Summary at N_det = 5242880
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.99897552
# PT2 -0.03629415 0.00007226
# rPT2 -0.03607847 0.00007183
#
# E+PT2 -552.03526967 0.00007226
# E+rPT2 -552.03505398 0.00007183
# ============ =============================
N_det = 5242880
N_states = 1
* State 1
< S^2 > = 3.221539745734679E-003
E = -551.998975517583
Variance = 0.231624277192994 +/- 5.289462227901533E-004
PT norm = 7.731836909493413E-002 +/- 6.785663629770145E-005
PT2 = -3.629414770120738E-002 +/- 7.225858003706757E-005
rPT2 = -3.607846593445297E-002 +/- 7.182917587158442E-005
E+PT2 = -552.035269665284 +/- 7.225858003706757E-005
E+rPT2 = -552.035053983517 +/- 7.182917587158442E-005
-----
Energy components
=================
State 1
---------
Vnn = 202.700650649077
Ven = -1710.68719815738
Vee = 403.960303384409
Vecp = 0.000000000000000E+000
T = 552.027268606316
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0422 -552.05052773
-0.0490 -552.05070803
-0.0569 -552.04918451
-0.0654 -552.04839625
-0.0746 -552.04836861
-0.0857 -552.04813348
-0.0992 -552.04768600
=========== ===================
* Number of unique alpha determinants 562267
* Number of unique beta determinants 562237
.. >>>>> [ RES MEM : 9.401447 GB ] [ VIRT MEM : 19.832932 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 99651.159762 s ] [ CPU TIME: 5784402.307043 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) 17.63894595205784
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -551.9989755176 0.003222 0.139E-02
1 -552.0066816461 0.002740 0.130E-03
2 -552.0068414138 0.002758 0.113E-04
3 -552.0068659490 0.002770 0.191E-05
4 -552.0068718537 0.002772 0.444E-06
5 -552.0068733709 0.002768 0.840E-07
6 -552.0068736584 0.002767 0.180E-07
7 -552.0068737205 0.002767 0.405E-08
8 -552.0068737341 0.002767 0.868E-09
9 -552.0068737371 0.002767 0.195E-09
10 -552.0068737377 0.002767 0.413E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 19.260063 GB ] [ VIRT MEM : 31.310242 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 202882.585653 s ] [ CPU TIME: 5894747.607855 s ] <<<<< ..
.. >>>>> [ RES MEM : 8.322674 GB ] [ VIRT MEM : 18.495773 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 202883.695701 s ] [ CPU TIME: 5894756.257365 s ] <<<<< ..
* Energy of state 1 -552.0068737377305
* S^2 of state 1 0.2767467092335997E-02
* Saved determinants 10485760
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 8.308552 GB ] [ VIRT MEM : 18.495773 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 202941.970432 s ] [ CPU TIME: 5895244.678923 s ] <<<<< ..
* Number of generators 10485742
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 8.694744 GB ] [ VIRT MEM : 19.288486 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 202947.556849 s ] [ CPU TIME: 5895413.145828 s ] <<<<< ..
* Number of selectors 10485742
* pt2_n_tasks_max 950
* PT2 Energy denominator -552.0068737377305
.. >>>>> [ RES MEM : 10.101521 GB ] [ VIRT MEM : 20.699459 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 202953.281210 s ] [ CPU TIME: 5895884.432775 s ] <<<<< ..
* Number of generators 10485742
* Number of comb teeth 100
.. >>>>> [ RES MEM : 10.101521 GB ] [ VIRT MEM : 20.699459 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 202953.417497 s ] [ CPU TIME: 5895884.568936 s ] <<<<< ..
* Number of selectors 10485742
* pt2_n_tasks_max 950
* Number of tasks 11050504
* Number of fragmented tasks 8498
* Number of threads for PT2 128
* Memory (Gb) 49.07123547919095
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -552.039564 0.977E-03 0.218529 0.648E-02 0.005138 0.134E-03 10159.0623
4 -552.038574 0.126E-02 0.210206 0.100E-01 0.005020 0.159E-03 11919.0764
5 -552.038053 0.111E-02 0.206458 0.860E-02 0.004948 0.142E-03 13403.2411
6 -552.037275 0.121E-02 0.200483 0.936E-02 0.004843 0.159E-03 14996.8336
7 -552.037062 0.104E-02 0.198940 0.798E-02 0.004811 0.137E-03 15933.3788
8 -552.037320 0.931E-03 0.201383 0.732E-02 0.004838 0.121E-03 17405.5735
9 -552.037022 0.873E-03 0.198814 0.695E-02 0.004804 0.112E-03 18656.0501
10 -552.036918 0.782E-03 0.197829 0.626E-02 0.004792 0.100E-03 18845.6052
11 -552.037399 0.863E-03 0.200659 0.636E-02 0.004874 0.124E-03 19081.3008
12 -552.037196 0.814E-03 0.199257 0.597E-02 0.004843 0.118E-03 19711.2864
13 -552.037018 0.768E-03 0.197759 0.569E-02 0.004822 0.110E-03 19990.9629
14 -552.037093 0.713E-03 0.197842 0.525E-02 0.004842 0.103E-03 20816.0599
15 -552.037022 0.666E-03 0.197954 0.486E-02 0.004824 0.977E-04 21290.5732
16 -552.036967 0.625E-03 0.197760 0.455E-02 0.004814 0.922E-04 21400.4591
17 -552.037001 0.588E-03 0.197870 0.427E-02 0.004821 0.868E-04 21613.9101
18 -552.037082 0.561E-03 0.198395 0.406E-02 0.004833 0.829E-04 22054.3543
19 -552.037152 0.534E-03 0.199316 0.394E-02 0.004836 0.784E-04 22752.9981
20 -552.037049 0.517E-03 0.198578 0.381E-02 0.004822 0.757E-04 23578.8664
21 -552.036984 0.496E-03 0.197946 0.368E-02 0.004816 0.723E-04 23703.6598
22 -552.037182 0.513E-03 0.199227 0.374E-02 0.004847 0.757E-04 23975.1016
23 -552.037129 0.493E-03 0.198688 0.361E-02 0.004843 0.725E-04 24182.8437
24 -552.037212 0.480E-03 0.199390 0.353E-02 0.004851 0.701E-04 24598.4002
25 -552.037157 0.463E-03 0.198946 0.341E-02 0.004845 0.675E-04 24840.4275
26 -552.037256 0.456E-03 0.199939 0.342E-02 0.004856 0.656E-04 25008.2463
27 -552.037191 0.444E-03 0.199430 0.333E-02 0.004847 0.638E-04 25742.5121
28 -552.037181 0.427E-03 0.199304 0.321E-02 0.004847 0.614E-04 26255.5554
29 -552.037205 0.412E-03 0.199348 0.309E-02 0.004853 0.593E-04 26614.5525
30 -552.037137 0.404E-03 0.198874 0.303E-02 0.004842 0.580E-04 27166.5025
31 -552.037129 0.392E-03 0.198703 0.294E-02 0.004843 0.562E-04 27371.9402
32 -552.037131 0.379E-03 0.198594 0.284E-02 0.004846 0.547E-04 27831.9839
33 -552.037247 0.386E-03 0.199471 0.289E-02 0.004863 0.559E-04 28074.4979
34 -552.037266 0.374E-03 0.199597 0.280E-02 0.004865 0.543E-04 28425.5033
35 -552.037391 0.384E-03 0.200503 0.287E-02 0.004883 0.557E-04 28641.3681
36 -552.037344 0.377E-03 0.200129 0.282E-02 0.004877 0.544E-04 28838.9340
37 -552.037308 0.369E-03 0.199922 0.275E-02 0.004870 0.533E-04 28961.2950
38 -552.037237 0.363E-03 0.199201 0.274E-02 0.004865 0.523E-04 29061.8264
39 -552.037196 0.356E-03 0.198982 0.268E-02 0.004857 0.515E-04 29207.0924
40 -552.037164 0.349E-03 0.198754 0.262E-02 0.004852 0.504E-04 29358.0483
41 -552.037255 0.353E-03 0.199615 0.270E-02 0.004861 0.502E-04 29637.6969
42 -552.037215 0.347E-03 0.199262 0.266E-02 0.004856 0.492E-04 29875.3460
43 -552.037232 0.339E-03 0.199425 0.260E-02 0.004857 0.480E-04 30131.5921
44 -552.037151 0.340E-03 0.198758 0.262E-02 0.004848 0.479E-04 30205.7573
45 -552.037263 0.351E-03 0.199795 0.277E-02 0.004859 0.482E-04 30371.3620
46 -552.037408 0.373E-03 0.200693 0.285E-02 0.004883 0.528E-04 30416.3246
47 -552.037379 0.365E-03 0.200461 0.279E-02 0.004879 0.517E-04 30683.1140
48 -552.037422 0.360E-03 0.200683 0.274E-02 0.004887 0.512E-04 30822.5294
49 -552.037459 0.354E-03 0.201011 0.271E-02 0.004891 0.503E-04 30966.1127
50 -552.037439 0.347E-03 0.200804 0.266E-02 0.004888 0.493E-04 31204.0881
51 -552.037376 0.346E-03 0.200339 0.265E-02 0.004879 0.492E-04 31350.6934
52 -552.037296 0.350E-03 0.199724 0.268E-02 0.004868 0.496E-04 31499.8784
53 -552.037270 0.344E-03 0.199564 0.263E-02 0.004863 0.488E-04 31584.4931
54 -552.037300 0.339E-03 0.199728 0.258E-02 0.004869 0.482E-04 31773.9895
55 -552.037232 0.339E-03 0.199159 0.260E-02 0.004861 0.480E-04 31917.3068
56 -552.037316 0.344E-03 0.199863 0.265E-02 0.004871 0.481E-04 31983.4211
57 -552.037355 0.340E-03 0.200243 0.262E-02 0.004874 0.475E-04 32007.3183
58 -552.037414 0.339E-03 0.200601 0.260E-02 0.004884 0.478E-04 32200.1189
59 -552.037429 0.334E-03 0.200685 0.256E-02 0.004887 0.470E-04 32208.9120
60 -552.037403 0.329E-03 0.200505 0.252E-02 0.004883 0.464E-04 32341.7757
61 -552.037393 0.324E-03 0.200343 0.249E-02 0.004884 0.456E-04 32485.7255
62 -552.037397 0.318E-03 0.200363 0.244E-02 0.004884 0.448E-04 32597.0683
63 -552.037454 0.318E-03 0.200730 0.243E-02 0.004894 0.451E-04 32822.9666
64 -552.037500 0.317E-03 0.201104 0.242E-02 0.004899 0.447E-04 32827.1035
65 -552.037438 0.318E-03 0.200719 0.242E-02 0.004889 0.452E-04 32899.1128
66 -552.037437 0.313E-03 0.200743 0.238E-02 0.004888 0.445E-04 32918.9470
67 -552.037429 0.308E-03 0.200620 0.235E-02 0.004888 0.438E-04 33013.6003
68 -552.037385 0.307E-03 0.200295 0.234E-02 0.004881 0.436E-04 33157.5229
69 -552.037347 0.305E-03 0.200079 0.231E-02 0.004875 0.435E-04 33345.1960
70 -552.037290 0.306E-03 0.199602 0.233E-02 0.004869 0.433E-04 33355.7709
71 -552.037257 0.303E-03 0.199363 0.231E-02 0.004864 0.430E-04 33583.2669
72 -552.037277 0.300E-03 0.199634 0.229E-02 0.004865 0.424E-04 33627.7781
73 -552.037282 0.296E-03 0.199761 0.226E-02 0.004864 0.419E-04 33695.7265
74 -552.037415 0.321E-03 0.200894 0.251E-02 0.004880 0.443E-04 33927.8300
75 -552.037347 0.324E-03 0.200422 0.252E-02 0.004870 0.449E-04 33987.2527
76 -552.037347 0.320E-03 0.200475 0.249E-02 0.004868 0.444E-04 34081.7683
77 -552.037369 0.317E-03 0.200660 0.246E-02 0.004871 0.439E-04 34297.4137
78 -552.037296 0.321E-03 0.200109 0.249E-02 0.004861 0.445E-04 34451.7471
79 -552.037322 0.318E-03 0.200296 0.247E-02 0.004865 0.441E-04 34490.6374
80 -552.037341 0.315E-03 0.200469 0.244E-02 0.004867 0.436E-04 34710.0684
81 -552.037357 0.311E-03 0.200556 0.241E-02 0.004869 0.431E-04 34787.5030
82 -552.037373 0.308E-03 0.200623 0.238E-02 0.004873 0.427E-04 34930.7769
83 -552.037364 0.304E-03 0.200534 0.236E-02 0.004871 0.422E-04 34940.8577
84 -552.037420 0.306E-03 0.200960 0.237E-02 0.004879 0.424E-04 35122.3847
85 -552.037369 0.307E-03 0.200559 0.238E-02 0.004873 0.424E-04 35220.7327
86 -552.037406 0.305E-03 0.200793 0.236E-02 0.004878 0.422E-04 35407.0822
87 -552.037406 0.302E-03 0.200815 0.234E-02 0.004878 0.417E-04 35567.4466
88 -552.037353 0.303E-03 0.200410 0.234E-02 0.004870 0.419E-04 35575.8042
89 -552.037356 0.299E-03 0.200408 0.232E-02 0.004871 0.414E-04 35698.8673
90 -552.037343 0.296E-03 0.200314 0.229E-02 0.004869 0.409E-04 35740.0433
91 -552.037348 0.292E-03 0.200321 0.226E-02 0.004870 0.405E-04 35941.8929
92 -552.037392 0.292E-03 0.200636 0.226E-02 0.004876 0.406E-04 36048.8410
93 -552.037367 0.290E-03 0.200400 0.225E-02 0.004874 0.402E-04 36190.4050
94 -552.037326 0.290E-03 0.200113 0.224E-02 0.004868 0.402E-04 36223.7473
95 -552.037309 0.288E-03 0.200014 0.222E-02 0.004865 0.399E-04 36271.2439
96 -552.037309 0.285E-03 0.199963 0.220E-02 0.004866 0.395E-04 36406.8145
97 -552.037326 0.282E-03 0.200076 0.218E-02 0.004868 0.392E-04 36571.4271
98 -552.037270 0.284E-03 0.199696 0.219E-02 0.004860 0.396E-04 36618.2917
99 -552.037219 0.286E-03 0.199344 0.219E-02 0.004852 0.399E-04 36638.8037
100 -552.037211 0.283E-03 0.199274 0.217E-02 0.004852 0.395E-04 36734.5984
101 -552.037221 0.281E-03 0.199371 0.215E-02 0.004853 0.391E-04 36799.0504
102 -552.037223 0.278E-03 0.199407 0.213E-02 0.004853 0.387E-04 36806.1231
103 -552.037233 0.275E-03 0.199464 0.211E-02 0.004854 0.384E-04 36990.5767
104 -552.037226 0.273E-03 0.199442 0.209E-02 0.004853 0.381E-04 37194.2239
105 -552.037248 0.271E-03 0.199627 0.208E-02 0.004856 0.378E-04 37363.1878
106 -552.037260 0.269E-03 0.199704 0.207E-02 0.004858 0.375E-04 37374.7083
107 -552.037227 0.268E-03 0.199444 0.206E-02 0.004854 0.374E-04 37451.9414
108 -552.037240 0.266E-03 0.199557 0.205E-02 0.004855 0.371E-04 37458.8843
109 -552.037218 0.265E-03 0.199432 0.203E-02 0.004851 0.369E-04 37549.5450
110 -552.037218 0.262E-03 0.199433 0.201E-02 0.004851 0.366E-04 37645.2526
111 -552.037259 0.263E-03 0.199766 0.202E-02 0.004856 0.366E-04 37793.3619
112 -552.037240 0.261E-03 0.199549 0.202E-02 0.004855 0.363E-04 37835.2969
113 -552.037227 0.259E-03 0.199496 0.200E-02 0.004853 0.360E-04 37949.7423
114 -552.037238 0.257E-03 0.199578 0.198E-02 0.004854 0.358E-04 38120.7738
115 -552.037220 0.255E-03 0.199436 0.196E-02 0.004852 0.355E-04 38225.1431
116 -552.037193 0.255E-03 0.199245 0.196E-02 0.004848 0.354E-04 38262.9715
117 -552.037236 0.256E-03 0.199576 0.197E-02 0.004854 0.356E-04 38273.3042
118 -552.037228 0.254E-03 0.199486 0.195E-02 0.004853 0.353E-04 38376.0214
119 -552.037254 0.253E-03 0.199635 0.194E-02 0.004858 0.353E-04 38407.4989
120 -552.037239 0.252E-03 0.199529 0.193E-02 0.004855 0.351E-04 38603.4734
121 -552.037266 0.251E-03 0.199736 0.192E-02 0.004859 0.350E-04 38615.8209
122 -552.037239 0.250E-03 0.199554 0.192E-02 0.004855 0.350E-04 38747.0421
123 -552.037256 0.249E-03 0.199731 0.191E-02 0.004856 0.347E-04 38934.7192
124 -552.037227 0.248E-03 0.199476 0.191E-02 0.004853 0.346E-04 39121.8556
125 -552.037198 0.250E-03 0.199243 0.192E-02 0.004849 0.347E-04 39310.7964
126 -552.037215 0.248E-03 0.199354 0.191E-02 0.004852 0.345E-04 39469.4126
127 -552.037244 0.248E-03 0.199510 0.190E-02 0.004857 0.346E-04 39504.7918
128 -552.037245 0.246E-03 0.199524 0.188E-02 0.004857 0.344E-04 39665.8382
129 -552.037259 0.244E-03 0.199625 0.187E-02 0.004859 0.342E-04 39708.6617
130 -552.037255 0.243E-03 0.199577 0.186E-02 0.004859 0.339E-04 39712.6781
131 -552.037306 0.246E-03 0.199989 0.189E-02 0.004865 0.343E-04 39864.9433
132 -552.037298 0.244E-03 0.199937 0.188E-02 0.004864 0.340E-04 39886.0324
133 -552.037299 0.243E-03 0.199905 0.186E-02 0.004865 0.338E-04 39905.4797
134 -552.037347 0.244E-03 0.200258 0.187E-02 0.004872 0.342E-04 40036.9249
135 -552.037365 0.243E-03 0.200380 0.186E-02 0.004874 0.340E-04 40123.3394
136 -552.037376 0.242E-03 0.200456 0.185E-02 0.004876 0.338E-04 40235.7289
137 -552.037363 0.240E-03 0.200359 0.184E-02 0.004874 0.336E-04 40423.6540
138 -552.037366 0.239E-03 0.200407 0.182E-02 0.004874 0.333E-04 40572.2007
139 -552.037374 0.237E-03 0.200462 0.181E-02 0.004875 0.331E-04 40608.0204
140 -552.037360 0.236E-03 0.200351 0.180E-02 0.004873 0.329E-04 40617.1261
141 -552.037377 0.235E-03 0.200452 0.179E-02 0.004876 0.328E-04 40701.0734
142 -552.037353 0.234E-03 0.200240 0.179E-02 0.004873 0.326E-04 40844.7722
143 -552.037355 0.232E-03 0.200254 0.178E-02 0.004873 0.324E-04 41000.4805
144 -552.037394 0.234E-03 0.200567 0.179E-02 0.004878 0.325E-04 41084.1979
145 -552.037390 0.232E-03 0.200486 0.178E-02 0.004879 0.323E-04 41105.1825
146 -552.037431 0.234E-03 0.200766 0.179E-02 0.004885 0.326E-04 41179.8531
147 -552.037427 0.233E-03 0.200741 0.178E-02 0.004884 0.324E-04 41339.9565
148 -552.037429 0.231E-03 0.200828 0.177E-02 0.004883 0.322E-04 41425.3879
149 -552.037461 0.232E-03 0.201059 0.177E-02 0.004888 0.323E-04 41564.3168
150 -552.037415 0.235E-03 0.200723 0.179E-02 0.004881 0.327E-04 41608.4642
151 -552.037447 0.235E-03 0.200941 0.179E-02 0.004886 0.329E-04 41715.7567
152 -552.037426 0.235E-03 0.200784 0.179E-02 0.004883 0.328E-04 41866.8811
153 -552.037418 0.234E-03 0.200718 0.178E-02 0.004882 0.326E-04 42005.8782
154 -552.037410 0.232E-03 0.200682 0.177E-02 0.004880 0.325E-04 42159.5427
155 -552.037378 0.233E-03 0.200470 0.177E-02 0.004876 0.326E-04 42334.1732
156 -552.037382 0.231E-03 0.200464 0.176E-02 0.004877 0.324E-04 42410.7147
157 -552.037340 0.234E-03 0.200143 0.178E-02 0.004871 0.327E-04 42495.0762
158 -552.037322 0.233E-03 0.200057 0.177E-02 0.004868 0.327E-04 42575.7378
159 -552.037299 0.233E-03 0.199900 0.176E-02 0.004864 0.326E-04 42684.9040
160 -552.037311 0.231E-03 0.199991 0.175E-02 0.004866 0.325E-04 42817.7097
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376 -552.037323 0.149E-03 0.199879 0.111E-02 0.004872 0.213E-04 55351.1653
377 -552.037325 0.148E-03 0.199892 0.111E-02 0.004872 0.212E-04 55356.9528
378 -552.037318 0.148E-03 0.199837 0.110E-02 0.004872 0.212E-04 55447.0121
379 -552.037316 0.148E-03 0.199811 0.110E-02 0.004872 0.211E-04 55503.2720
380 -552.037314 0.147E-03 0.199807 0.110E-02 0.004871 0.211E-04 55589.2850
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