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Ec/output/benzene_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 benzene_opt
as a single-node job before re-submitting the current job.
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Date: 19/06/2021 02:57:51
===============
Quantum Package
===============
Git Commit: Merge branch 'master' into dev
Git Date : Sat Jun 19 00:36:08 2021 +0200
Git SHA1 : 50111861f21670f8006ee5e5bece89a713b5d9b6
EZFIO Dir : benzene_opt
Task server running : tcp://10.131.13.85:41279
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.015266 GB ] [ VIRT MEM : 0.202171 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.000307 s ] [ CPU TIME: 0.046433 s ] <<<<< ..
* mo_num 114
MO map initialized: 21487290
.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.018852 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.229093 s ] [ CPU TIME: 5.353654 s ] <<<<< ..
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.019051 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.385340 s ] [ CPU TIME: 25.186013 s ] <<<<< ..
* N_int 2
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.019051 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.538467 s ] [ CPU TIME: 43.126499 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019051 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.679047 s ] [ CPU TIME: 43.127209 s ] <<<<< ..
AO map initialized : 26357430
Providing the AO integrals
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019375 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.858546 s ] [ CPU TIME: 65.880406 s ] <<<<< ..
.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.019375 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.859562 s ] [ CPU TIME: 66.010570 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.019436 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.968931 s ] [ CPU TIME: 79.881452 s ] <<<<< ..
.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.019436 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.969747 s ] [ CPU TIME: 79.985920 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.019497 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.085434 s ] [ CPU TIME: 94.635359 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.019554 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.591424 s ] [ CPU TIME: 137.953256 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.019691 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.592671 s ] [ CPU TIME: 137.954133 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.019756 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.975815 s ] [ CPU TIME: 159.580547 s ] <<<<< ..
.. >>>>> [ IO READ: is_periodic ] <<<<< ..
.. >>>>> [ RES MEM : 0.022293 GB ] [ VIRT MEM : 8.817421 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.166983 s ] [ CPU TIME: 179.749382 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.022449 GB ] [ VIRT MEM : 8.817421 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.170090 s ] [ CPU TIME: 180.145254 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.022530 GB ] [ VIRT MEM : 8.817421 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.385655 s ] [ CPU TIME: 207.525599 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.022541 GB ] [ VIRT MEM : 8.817421 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.704960 s ] [ CPU TIME: 248.077929 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.022564 GB ] [ VIRT MEM : 8.817421 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.859278 s ] [ CPU TIME: 267.678115 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 1.392503 0.000000
C 6.000000 -1.205943 0.696252 0.000000
C 6.000000 -1.205943 -0.696252 0.000000
C 6.000000 0.000000 -1.392503 0.000000
C 6.000000 1.205943 -0.696252 0.000000
C 6.000000 1.205943 0.696252 0.000000
H 1.000000 -2.141717 1.236521 0.000000
H 1.000000 -2.141717 -1.236521 0.000000
H 1.000000 0.000000 -2.473042 0.000000
H 1.000000 2.141717 -1.236521 0.000000
H 1.000000 2.141717 1.236521 0.000000
H 1.000000 0.000000 2.473042 0.000000
================ ============ ============ ============ ============
Minimal interatomic distance found: 1.0805 Angstrom
Sorting the map
AO integrals provided:
Size of AO map : 162.047611236572 MB
Number of AO integrals : 13766439
cpu time : 704.970089000000 s
wall time : 6.23037695884705 s ( x 113.150471256631 )
AO -> MO integrals transformation
---------------------------------
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.209270 GB ] [ VIRT MEM : 9.047436 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.911146 s ] [ CPU TIME: 748.125850 s ] <<<<< ..
Read mo_coef
Buffers : 51.06487 MB / core
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 1.538212 GB ] [ VIRT MEM : 13.860416 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.350517 s ] [ CPU TIME: 785.009193 s ] <<<<< ..
.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 1.538212 GB ] [ VIRT MEM : 13.860416 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.352997 s ] [ CPU TIME: 785.330063 s ] <<<<< ..
9.166667 % in 5.05513405799866 s 409.837390899658 MB
Molecular integrals provided:
Size of MO map 409.837162017822 MB
Number of MO integrals: 21482683
cpu time : 635.225743000000 s
wall time : 6.47838401794434 s ( x 98.0531165241983 )
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 1.431446 GB ] [ VIRT MEM : 10.298199 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.442375 s ] [ CPU TIME: 1390.203317 s ] <<<<< ..
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 1.431446 GB ] [ VIRT MEM : 10.298199 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.499686 s ] [ CPU TIME: 1397.486681 s ] <<<<< ..
* mo_label MCSCF
* Number of determinants 1
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.431446 GB ] [ VIRT MEM : 10.298199 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.703187 s ] [ CPU TIME: 1407.738404 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.431446 GB ] [ VIRT MEM : 10.298199 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.705107 s ] [ CPU TIME: 1407.738710 s ] <<<<< ..
* Dimension of the psi arrays 163840
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 1.436417 GB ] [ VIRT MEM : 10.303093 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.710147 s ] [ CPU TIME: 1407.742800 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 1.437656 GB ] [ VIRT MEM : 10.303093 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.863825 s ] [ CPU TIME: 1407.743876 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.437656 GB ] [ VIRT MEM : 10.303093 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.864597 s ] [ CPU TIME: 1407.744147 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 2.814999 GB ] [ VIRT MEM : 12.200562 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.312668 s ] [ CPU TIME: 1455.996523 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 2.814999 GB ] [ VIRT MEM : 12.200562 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.313786 s ] [ CPU TIME: 1456.032703 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 2.814999 GB ] [ VIRT MEM : 12.200562 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.409787 s ] [ CPU TIME: 1456.438276 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 2.822269 GB ] [ VIRT MEM : 12.256046 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.672928 s ] [ CPU TIME: 1489.559290 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 2.822269 GB ] [ VIRT MEM : 12.256046 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.676804 s ] [ CPU TIME: 1489.829220 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 2.823772 GB ] [ VIRT MEM : 12.256046 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.863163 s ] [ CPU TIME: 1513.662455 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 2.823772 GB ] [ VIRT MEM : 12.256046 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.864136 s ] [ CPU TIME: 1513.787148 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.823772 GB ] [ VIRT MEM : 12.256046 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.864366 s ] [ CPU TIME: 1513.820679 s ] <<<<< ..
* Nuclear repulsion energy 203.8798184649945
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 2.823772 GB ] [ VIRT MEM : 12.256046 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.865309 s ] [ CPU TIME: 1513.936690 s ] <<<<< ..
.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< ..
.. >>>>> [ RES MEM : 2.832474 GB ] [ VIRT MEM : 12.263405 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.215398 s ] [ CPU TIME: 1554.673523 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.832783 GB ] [ VIRT MEM : 12.263538 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.758425 s ] [ CPU TIME: 1631.140524 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.832783 GB ] [ VIRT MEM : 12.268433 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.765944 s ] [ CPU TIME: 1632.095776 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 2.832783 GB ] [ VIRT MEM : 12.268433 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.785353 s ] [ CPU TIME: 1634.560980 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 2.832783 GB ] [ VIRT MEM : 12.268433 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.786315 s ] [ CPU TIME: 1634.684264 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 2.832783 GB ] [ VIRT MEM : 12.268433 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.792991 s ] [ CPU TIME: 1635.532376 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 2.832783 GB ] [ VIRT MEM : 12.268433 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.793976 s ] [ CPU TIME: 1635.657656 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 2.832783 GB ] [ VIRT MEM : 12.268433 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.797069 s ] [ CPU TIME: 1636.051037 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 2.832783 GB ] [ VIRT MEM : 12.268433 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.798222 s ] [ CPU TIME: 1636.196322 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 2.832783 GB ] [ VIRT MEM : 12.268433 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.799097 s ] [ CPU TIME: 1636.308920 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 2.832783 GB ] [ VIRT MEM : 12.268433 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.799955 s ] [ CPU TIME: 1636.418212 s ] <<<<< ..
* Target maximum memory (GB) 250
.. >>>>> [ IO READ: csf_based ] <<<<< ..
.. >>>>> [ RES MEM : 2.852261 GB ] [ VIRT MEM : 12.280167 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.820004 s ] [ CPU TIME: 1638.941280 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 2.852261 GB ] [ VIRT MEM : 12.280167 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.820877 s ] [ CPU TIME: 1639.051970 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 2.852261 GB ] [ VIRT MEM : 12.280167 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.821809 s ] [ CPU TIME: 1639.170591 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.852261 GB ] [ VIRT MEM : 12.280167 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.828570 s ] [ CPU TIME: 1640.028902 s ] <<<<< ..
* Energy of state 1 -230.7192672531005
* S^2 of state 1 0.000000000000000
* Saved determinants 1
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.852428 GB ] [ VIRT MEM : 12.280357 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.667639 s ] [ CPU TIME: 1703.874734 s ] <<<<< ..
* Number of generators 1
* Number of comb teeth 1
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 2.852428 GB ] [ VIRT MEM : 12.280357 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.668410 s ] [ CPU TIME: 1703.974932 s ] <<<<< ..
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 2.852428 GB ] [ VIRT MEM : 12.280357 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.669225 s ] [ CPU TIME: 1704.077016 s ] <<<<< ..
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 2.852428 GB ] [ VIRT MEM : 12.280357 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.670031 s ] [ CPU TIME: 1704.179640 s ] <<<<< ..
* Number of unique beta determinants 1
* Number of unique alpha determinants 1
.. >>>>> [ RES MEM : 2.852791 GB ] [ VIRT MEM : 12.293842 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.670659 s ] [ CPU TIME: 1704.259958 s ] <<<<< ..
* Number of selectors 1
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
.. >>>>> [ RES MEM : 2.853020 GB ] [ VIRT MEM : 12.301296 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.671711 s ] [ CPU TIME: 1704.393910 s ] <<<<< ..
* Number of core MOs 6
* pt2_n_tasks_max 1
* PT2 Energy denominator -230.7192672531005
* Estimated memory/thread (Gb) 0.1490116119384766E-06
* Number of active MOs 108
Active MOs:
7 8 9 10 11 12
13 14 15 16 17 18
19 20 21 22 23 24
25 26 27 28 29 30
31 32 33 34 35 36
37 38 39 40 41 42
43 44 45 46 47 48
49 50 51 52 53 54
55 56 57 58 59 60
61 62 63 64 65 66
67 68 69 70 71 72
73 74 75 76 77 78
79 80 81 82 83 84
85 86 87 88 89 90
91 92 93 94 95 96
97 98 99 100 101 102
103 104 105 106 107 108
109 110 111 112 113 114
* Number of virtual MOs 0
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 2.857021 GB ] [ VIRT MEM : 12.308403 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.741997 s ] [ CPU TIME: 1711.414409 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
.. >>>>> [ RES MEM : 2.857140 GB ] [ VIRT MEM : 12.308403 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.207567 s ] [ CPU TIME: 1730.893479 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
.. >>>>> [ RES MEM : 2.857140 GB ] [ VIRT MEM : 12.308403 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.220867 s ] [ CPU TIME: 1730.893752 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
.. >>>>> [ RES MEM : 2.857140 GB ] [ VIRT MEM : 12.308403 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.221501 s ] [ CPU TIME: 1730.894015 s ] <<<<< ..
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
.. >>>>> [ RES MEM : 2.857140 GB ] [ VIRT MEM : 12.308403 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.223536 s ] [ CPU TIME: 1730.894251 s ] <<<<< ..
Overlap of perturbed states:
0.472116979279136
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio -0.4491128667946496E-02
Summary at N_det = 1
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -230.71926725
# PT2 -0.98041968 0.00000000
# rPT2 -0.66599305 0.00000000
#
# E+PT2 -231.69968694 0.00000000
# E+rPT2 -231.38526031 0.00000000
# ============ =============================
N_det = 1
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -230.719267253101
Variance = 2.44106293207309 +/- 0.000000000000000E+000
PT norm = 0.687107691180310 +/- 0.000000000000000E+000
PT2 = -0.980419683169325 +/- 0.000000000000000E+000
rPT2 = -0.665993054199684 +/- 0.000000000000000E+000
E+PT2 = -231.699686936270 +/- 0.000000000000000E+000
E+rPT2 = -231.385260307300 +/- 0.000000000000000E+000
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 2.857376 GB ] [ VIRT MEM : 12.308407 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.854694 s ] [ CPU TIME: 1731.527001 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 = 203.879818464995
Ven = -945.136273638773
Vee = 279.805546244189
Vecp = 0.000000000000000E+000
T = 230.731641676489
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 2.860775 GB ] [ VIRT MEM : 12.308407 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.098498 s ] [ CPU TIME: 1821.479038 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 2.860779 GB ] [ VIRT MEM : 12.308407 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.415689 s ] [ CPU TIME: 1844.568543 s ] <<<<< ..
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 2.860779 GB ] [ VIRT MEM : 12.308407 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.677803 s ] [ CPU TIME: 1855.670611 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 2.860779 GB ] [ VIRT MEM : 12.308407 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.548153 s ] [ CPU TIME: 1946.881239 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.861305 GB ] [ VIRT MEM : 12.308407 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.569877 s ] [ CPU TIME: 1949.602935 s ] <<<<< ..
* Energy of state 1 -230.7697128202167
* S^2 of state 1 0.000000000000000
* Saved determinants 5
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.861423 GB ] [ VIRT MEM : 12.308407 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.096011 s ] [ CPU TIME: 2120.687245 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 : 2.861427 GB ] [ VIRT MEM : 12.308407 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.096730 s ] [ CPU TIME: 2120.752751 s ] <<<<< ..
* Number of selectors 5
* pt2_n_tasks_max 1
* PT2 Energy denominator -230.7697128202167
* Estimated memory/thread (Gb) 0.7450580596923828E-06
Overlap of perturbed states:
0.377451613960309
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.6980787544940076E-01
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -230.76971282
# PT2 -0.87125328 0.00000000
# rPT2 -0.63251098 0.00000000
#
# E+PT2 -231.64096610 0.00000000
# E+rPT2 -231.40222380 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -230.769712820217
Variance = 2.33054346860360 +/- 0.000000000000000E+000
PT norm = 0.614370909109724 +/- 0.000000000000000E+000
PT2 = -0.871253275022482 +/- 0.000000000000000E+000
rPT2 = -0.632510983465723 +/- 0.000000000000000E+000
E+PT2 = -231.640966095239 +/- 0.000000000000000E+000
E+rPT2 = -231.402223803682 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 203.879818464995
Ven = -945.272872507564
Vee = 279.785562197476
Vecp = 0.000000000000000E+000
T = 230.837779024877
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6660 -231.72268181
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.873459 GB ] [ VIRT MEM : 12.321163 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.639490 s ] [ CPU TIME: 2296.054321 s ] <<<<< ..
* Energy of state 1 -230.8283610332208
* S^2 of state 1 0.000000000000000
* Saved determinants 10
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.873459 GB ] [ VIRT MEM : 12.321163 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49.977668 s ] [ CPU TIME: 2464.354921 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 : 2.873459 GB ] [ VIRT MEM : 12.321163 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49.979028 s ] [ CPU TIME: 2464.467756 s ] <<<<< ..
* Number of selectors 10
* pt2_n_tasks_max 1
* PT2 Energy denominator -230.8283610332208
* Estimated memory/thread (Gb) 0.1490116119384766E-05
Overlap of perturbed states:
0.314543243962393
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.1537851448884058
Summary at N_det = 10
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -230.82836103
# PT2 -0.76757777 0.00000000
# rPT2 -0.58391215 0.00000000
#
# E+PT2 -231.59593880 0.00000000
# E+rPT2 -231.41227318 0.00000000
# ============ =============================
N_det = 10
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -230.828361033221
Variance = 2.17128164959887 +/- 0.000000000000000E+000
PT norm = 0.560841549782462 +/- 0.000000000000000E+000
PT2 = -0.767577767600621 +/- 0.000000000000000E+000
rPT2 = -0.583912146767368 +/- 0.000000000000000E+000
E+PT2 = -231.595938800821 +/- 0.000000000000000E+000
E+rPT2 = -231.412273179988 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 203.879818464995
Ven = -945.295543497415
Vee = 279.683193090395
Vecp = 0.000000000000000E+000
T = 230.904170908805
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6325 -231.53301584
-0.6660 -231.60090338
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.874592 GB ] [ VIRT MEM : 12.321163 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 56.044970 s ] [ CPU TIME: 2644.164512 s ] <<<<< ..
* Energy of state 1 -230.9027721510769
* S^2 of state 1 0.1830342211739781E-01
* Saved determinants 20
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.874672 GB ] [ VIRT MEM : 12.321163 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 63.076804 s ] [ CPU TIME: 2815.304093 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 : 2.874672 GB ] [ VIRT MEM : 12.321163 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 63.078116 s ] [ CPU TIME: 2815.405549 s ] <<<<< ..
* Number of selectors 20
* pt2_n_tasks_max 1
* PT2 Energy denominator -230.9027721510769
* Estimated memory/thread (Gb) 0.2980232238769531E-05
Overlap of perturbed states:
0.246675619187979
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.2597951748587577
Summary at N_det = 20
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -230.90277215
# PT2 -0.64123463 0.00000000
# rPT2 -0.51435564 0.00000000
#
# E+PT2 -231.54400678 0.00000000
# E+rPT2 -231.41712779 0.00000000
# ============ =============================
N_det = 20
N_states = 1
* State 1
< S^2 > = 1.830342211739781E-002
E = -230.902772151077
Variance = 1.94304131429714 +/- 0.000000000000000E+000
PT norm = 0.496664493584934 +/- 0.000000000000000E+000
PT2 = -0.641234631001962 +/- 0.000000000000000E+000
rPT2 = -0.514355636007087 +/- 0.000000000000000E+000
E+PT2 = -231.544006782079 +/- 0.000000000000000E+000
E+rPT2 = -231.417127787084 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 203.879818464995
Ven = -945.376481143638
Vee = 279.584560248625
Vecp = 0.000000000000000E+000
T = 231.009330278942
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5839 -231.45302658
-0.6325 -231.48107504
-0.6660 -231.52177871
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.875042 GB ] [ VIRT MEM : 12.321163 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 67.373383 s ] [ CPU TIME: 2986.505127 s ] <<<<< ..
* Energy of state 1 -230.9478548721220
* S^2 of state 1 0.1438431274111914E-01
* Saved determinants 40
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.875095 GB ] [ VIRT MEM : 12.321163 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 76.014215 s ] [ CPU TIME: 3157.615122 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 33
* Number of unique alpha determinants 32
.. >>>>> [ RES MEM : 2.875095 GB ] [ VIRT MEM : 12.321163 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 76.015003 s ] [ CPU TIME: 3157.696377 s ] <<<<< ..
* Number of selectors 40
* pt2_n_tasks_max 1
* PT2 Energy denominator -230.9478548721220
* Estimated memory/thread (Gb) 0.5960464477539062E-05
Overlap of perturbed states:
0.219321537455728
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.3195771659440940
Summary at N_det = 40
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -230.94785487
# PT2 -0.58570590 0.00000000
# rPT2 -0.48035393 0.00000000
#
# E+PT2 -231.53356077 0.00000000
# E+rPT2 -231.42820881 0.00000000
# ============ =============================
N_det = 40
N_states = 1
* State 1
< S^2 > = 1.438431274111914E-002
E = -230.947854872122
Variance = 1.82275888490073 +/- 0.000000000000000E+000
PT norm = 0.468317774012185 +/- 0.000000000000000E+000
PT2 = -0.585705898245874 +/- 0.000000000000000E+000
rPT2 = -0.480353934752949 +/- 0.000000000000000E+000
E+PT2 = -231.533560770368 +/- 0.000000000000000E+000
E+rPT2 = -231.428208806875 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 203.879818464995
Ven = -945.344429647766
Vee = 279.491479189117
Vecp = 0.000000000000000E+000
T = 231.025277121533
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5144 -231.58475425
-0.5839 -231.49363126
-0.6325 -231.49924284
-0.6660 -231.52342628
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.875736 GB ] [ VIRT MEM : 12.324425 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 80.477205 s ] [ CPU TIME: 3333.728897 s ] <<<<< ..
* Energy of state 1 -230.9838709560046
* S^2 of state 1 0.1980625226945607E-01
* Saved determinants 80
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.875912 GB ] [ VIRT MEM : 12.324554 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 86.668522 s ] [ CPU TIME: 3504.809559 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 63
* Number of unique alpha determinants 63
.. >>>>> [ RES MEM : 2.875912 GB ] [ VIRT MEM : 12.324554 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 86.669636 s ] [ CPU TIME: 3504.908931 s ] <<<<< ..
* Number of selectors 80
* pt2_n_tasks_max 1
* PT2 Energy denominator -230.9838709560046
* Estimated memory/thread (Gb) 0.1192092895507812E-04
Overlap of perturbed states:
0.192841436046880
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.3664368474428660
Summary at N_det = 80
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -230.98387096
# PT2 -0.53957823 0.00000000
# rPT2 -0.45234699 0.00000000
#
# E+PT2 -231.52344918 0.00000000
# E+rPT2 -231.43621794 0.00000000
# ============ =============================
N_det = 80
N_states = 1
* State 1
< S^2 > = 1.980625226945607E-002
E = -230.983870956005
Variance = 1.73458650010473 +/- 0.000000000000000E+000
PT norm = 0.439137149472554 +/- 0.000000000000000E+000
PT2 = -0.539578227471184 +/- 0.000000000000000E+000
rPT2 = -0.452346985245051 +/- 0.000000000000000E+000
E+PT2 = -231.523449183476 +/- 0.000000000000000E+000
E+rPT2 = -231.436217941250 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 203.879818464995
Ven = -945.335226156483
Vee = 279.429866956445
Vecp = 0.000000000000000E+000
T = 231.041669779040
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4804 -231.56557540
-0.5144 -231.57598957
-0.5839 -231.51438743
-0.6325 -231.51193781
-0.6660 -231.52808654
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.883865 GB ] [ VIRT MEM : 12.329315 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 92.009266 s ] [ CPU TIME: 3732.718256 s ] <<<<< ..
* Energy of state 1 -231.0291966475325
* S^2 of state 1 0.5189672176957105E-01
* Saved determinants 160
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.884007 GB ] [ VIRT MEM : 12.329315 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 100.199661 s ] [ CPU TIME: 3903.818341 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 73
* Number of unique alpha determinants 73
.. >>>>> [ RES MEM : 2.884041 GB ] [ VIRT MEM : 12.329315 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 100.201071 s ] [ CPU TIME: 3903.927026 s ] <<<<< ..
* Number of selectors 160
* pt2_n_tasks_max 1
* PT2 Energy denominator -231.0291966475325
* Estimated memory/thread (Gb) 0.2384185791015625E-04
Overlap of perturbed states:
0.158065748900939
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.4272540950650555
Summary at N_det = 160
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.02919665
# PT2 -0.47651769 0.00000000
# rPT2 -0.41147723 0.00000000
#
# E+PT2 -231.50571434 0.00000000
# E+rPT2 -231.44067388 0.00000000
# ============ =============================
N_det = 160
N_states = 1
* State 1
< S^2 > = 5.189672176957105E-002
E = -231.029196647533
Variance = 1.63239980496056 +/- 0.000000000000000E+000
PT norm = 0.397574834340579 +/- 0.000000000000000E+000
PT2 = -0.476517691169037 +/- 0.000000000000000E+000
rPT2 = -0.411477234018254 +/- 0.000000000000000E+000
E+PT2 = -231.505714338702 +/- 0.000000000000000E+000
E+rPT2 = -231.440673881551 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 203.879818464995
Ven = -945.342531219327
Vee = 279.364405546572
Vecp = 0.000000000000000E+000
T = 231.069110560227
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4523 -231.48553635
-0.4804 -231.51376764
-0.5144 -231.53757775
-0.5839 -231.51433231
-0.6325 -231.51254482
-0.6660 -231.52474132
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.893482 GB ] [ VIRT MEM : 12.337326 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 108.201518 s ] [ CPU TIME: 4204.103890 s ] <<<<< ..
* Energy of state 1 -231.0774965021680
* S^2 of state 1 0.2953335731028792E-01
* Saved determinants 320
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.893509 GB ] [ VIRT MEM : 12.337326 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 118.108313 s ] [ CPU TIME: 4375.189818 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 130
* Number of unique alpha determinants 130
.. >>>>> [ RES MEM : 2.893509 GB ] [ VIRT MEM : 12.337326 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 118.109735 s ] [ CPU TIME: 4375.314968 s ] <<<<< ..
* Number of selectors 320
* pt2_n_tasks_max 1
* PT2 Energy denominator -231.0774965021680
* Estimated memory/thread (Gb) 0.4768371582031250E-04
Overlap of perturbed states:
0.131881302584302
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.4877456695908000
Summary at N_det = 320
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.07749650
# PT2 -0.42230780 0.00000000
# rPT2 -0.37310255 0.00000000
#
# E+PT2 -231.49980430 0.00000000
# E+rPT2 -231.45059905 0.00000000
# ============ =============================
N_det = 320
N_states = 1
* State 1
< S^2 > = 2.953335731028792E-002
E = -231.077496502168
Variance = 1.52168945491366 +/- 0.000000000000000E+000
PT norm = 0.363154653810607 +/- 0.000000000000000E+000
PT2 = -0.422307795216794 +/- 0.000000000000000E+000
rPT2 = -0.373102545516552 +/- 0.000000000000000E+000
E+PT2 = -231.499804297385 +/- 0.000000000000000E+000
E+rPT2 = -231.450599047685 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 203.879818464995
Ven = -945.336457262073
Vee = 279.292055875085
Vecp = 0.000000000000000E+000
T = 231.087086419826
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4115 -231.54709767
-0.4523 -231.51699860
-0.4804 -231.52310249
-0.5144 -231.53462633
-0.5839 -231.51971899
-0.6325 -231.51695123
-0.6660 -231.52556972
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.904617 GB ] [ VIRT MEM : 12.343601 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 125.210359 s ] [ CPU TIME: 4788.591776 s ] <<<<< ..
* Energy of state 1 -231.1241834261461
* S^2 of state 1 0.2717890939263570E-01
* Saved determinants 640
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.904621 GB ] [ VIRT MEM : 12.343601 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 134.748130 s ] [ CPU TIME: 4956.324326 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 236
* Number of unique alpha determinants 237
.. >>>>> [ RES MEM : 2.904621 GB ] [ VIRT MEM : 12.343601 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 134.749334 s ] [ CPU TIME: 4956.455002 s ] <<<<< ..
* Number of selectors 640
* pt2_n_tasks_max 1
* PT2 Energy denominator -231.1241834261461
* Estimated memory/thread (Gb) 0.9536743164062500E-04
Overlap of perturbed states:
0.109440343335220
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.5437260522237587
Summary at N_det = 640
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.12418343
# PT2 -0.37420456 0.00000000
# rPT2 -0.33729129 0.00000000
#
# E+PT2 -231.49838799 0.00000000
# E+rPT2 -231.46147471 0.00000000
# ============ =============================
N_det = 640
N_states = 1
* State 1
< S^2 > = 2.717890939263570E-002
E = -231.124183426146
Variance = 1.41878456262284 +/- 0.000000000000000E+000
PT norm = 0.330817688969650 +/- 0.000000000000000E+000
PT2 = -0.374204560670785 +/- 0.000000000000000E+000
rPT2 = -0.337291286474985 +/- 0.000000000000000E+000
E+PT2 = -231.498387986817 +/- 0.000000000000000E+000
E+rPT2 = -231.461474712621 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 203.879818464995
Ven = -945.325381108546
Vee = 279.224910369561
Vecp = 0.000000000000000E+000
T = 231.096468847844
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3731 -231.56390806
-0.4115 -231.55567197
-0.4523 -231.53466443
-0.4804 -231.53418401
-0.5144 -231.53933593
-0.5839 -231.52718163
-0.6325 -231.52333588
=========== ===================
* Number of unique alpha determinants 465
* Number of unique beta determinants 466
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 2.913494 GB ] [ VIRT MEM : 12.343609 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 141.788285 s ] [ CPU TIME: 5565.353471 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 2.913494 GB ] [ VIRT MEM : 12.343609 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 141.804281 s ] [ CPU TIME: 5567.387265 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 2.913494 GB ] [ VIRT MEM : 12.343609 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 141.809319 s ] [ CPU TIME: 5568.028216 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 2.913494 GB ] [ VIRT MEM : 12.343609 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 141.858355 s ] [ CPU TIME: 5574.255773 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.913494 GB ] [ VIRT MEM : 12.343609 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 141.858628 s ] [ CPU TIME: 5574.290895 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) 0.4382472485303879E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -231.1241834261 0.027179 0.170E-01
1 -231.1744427504 0.024700 0.199E-03
2 -231.1749365627 0.024571 0.411E-05
3 -231.1749479982 0.024387 0.816E-07
4 -231.1749482032 0.024382 0.207E-08
5 -231.1749482082 0.024384 0.485E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.913990 GB ] [ VIRT MEM : 12.343609 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 141.871424 s ] [ CPU TIME: 5575.924442 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.913990 GB ] [ VIRT MEM : 12.343609 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 141.871717 s ] [ CPU TIME: 5575.962507 s ] <<<<< ..
* Energy of state 1 -231.1749482082190
* S^2 of state 1 0.2438361226649978E-01
* Saved determinants 1280
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.914089 GB ] [ VIRT MEM : 12.343609 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 150.461801 s ] [ CPU TIME: 5747.152629 s ] <<<<< ..
* Number of generators 1280
* Number of comb teeth 59
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.914089 GB ] [ VIRT MEM : 12.343609 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 150.468625 s ] [ CPU TIME: 5747.256742 s ] <<<<< ..
* Number of selectors 1280
* pt2_n_tasks_max 1
* PT2 Energy denominator -231.1749482082190
.. >>>>> [ RES MEM : 2.914143 GB ] [ VIRT MEM : 12.343609 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 150.471427 s ] [ CPU TIME: 5747.616652 s ] <<<<< ..
* Number of generators 1280
* Number of comb teeth 59
.. >>>>> [ RES MEM : 2.914143 GB ] [ VIRT MEM : 12.343609 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 150.477358 s ] [ CPU TIME: 5748.372821 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) 0.3701568990945816E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -231.500158 0.263E-03 1.297933 0.455E-03 0.090030 0.727E-04 2.1349
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
8.999478483623699E-002
-------
.. >>>>> [ RES MEM : 2.921627 GB ] [ VIRT MEM : 12.357067 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 153.321858 s ] [ CPU TIME: 6084.568742 s ] <<<<< ..
* Number of generators 1280
* Number of comb teeth 59
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.921627 GB ] [ VIRT MEM : 12.357067 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 153.328627 s ] [ CPU TIME: 6084.903475 s ] <<<<< ..
* Number of selectors 1280
* pt2_n_tasks_max 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.6030101178421046
Summary at N_det = 1280
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.17494821
# PT2 -0.32485749 0.00024828
# rPT2 -0.29803582 0.00022778
#
# E+PT2 -231.49980570 0.00024828
# E+rPT2 -231.47298403 0.00022778
# ============ =============================
N_det = 1280
N_states = 1
* State 1
< S^2 > = 2.438361226649978E-002
E = -231.174948208219
Variance = 1.29504946103261 +/- 1.646345689834121E-003
PT norm = 0.299991307934475 +/- 1.143664202784034E-004
PT2 = -0.324857493102120 +/- 2.482784517692847E-004
rPT2 = -0.298035823309859 +/- 2.277794859418402E-004
E+PT2 = -231.499805701321 +/- 2.482784517692847E-004
E+rPT2 = -231.472984031529 +/- 2.277794859418402E-004
-----
Energy components
=================
State 1
---------
Vnn = 203.879818464995
Ven = -945.326862845900
Vee = 279.146353925286
Vecp = 0.000000000000000E+000
T = 231.125742247401
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3373 -231.56036523
-0.3731 -231.56189731
-0.4115 -231.55815860
-0.4523 -231.54439970
-0.4804 -231.54205246
-0.5144 -231.54411781
-0.5839 -231.53404429
=========== ===================
* Number of unique alpha determinants 742
* Number of unique beta determinants 741
.. >>>>> [ RES MEM : 2.922966 GB ] [ VIRT MEM : 12.357067 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 156.707571 s ] [ CPU TIME: 6228.450249 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) 0.7624085992574692E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -231.1749482082 0.024384 0.168E-01
1 -231.2279363947 0.022425 0.312E-03
2 -231.2283934239 0.021747 0.400E-04
3 -231.2284332322 0.021735 0.650E-06
4 -231.2284348276 0.021730 0.150E-07
5 -231.2284348700 0.021729 0.376E-09
6 -231.2284348711 0.021729 0.769E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.914913 GB ] [ VIRT MEM : 12.353409 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 156.729075 s ] [ CPU TIME: 6231.205424 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.914913 GB ] [ VIRT MEM : 12.353409 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 156.729338 s ] [ CPU TIME: 6231.241863 s ] <<<<< ..
* Energy of state 1 -231.2284348710865
* S^2 of state 1 0.2172867857472165E-01
* Saved determinants 2560
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.914982 GB ] [ VIRT MEM : 12.353409 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 164.238672 s ] [ CPU TIME: 6382.153589 s ] <<<<< ..
* Number of generators 2560
* Number of comb teeth 73
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.915012 GB ] [ VIRT MEM : 12.353409 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 164.248504 s ] [ CPU TIME: 6382.770853 s ] <<<<< ..
* Number of selectors 2560
* pt2_n_tasks_max 1
* PT2 Energy denominator -231.2284348710865
.. >>>>> [ RES MEM : 2.915070 GB ] [ VIRT MEM : 12.353409 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 164.251934 s ] [ CPU TIME: 6383.215474 s ] <<<<< ..
* Number of generators 2560
* Number of comb teeth 73
.. >>>>> [ RES MEM : 2.915070 GB ] [ VIRT MEM : 12.353409 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 164.256566 s ] [ CPU TIME: 6383.803760 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) 0.6156973987817764E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -231.504158 0.114E-02 1.164410 0.811E-02 0.072196 0.185E-03 3.2844
10 -231.503654 0.312E-03 1.161005 0.206E-02 0.072125 0.547E-04 4.4983
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
7.214771103116140E-002
-------
.. >>>>> [ RES MEM : 2.964718 GB ] [ VIRT MEM : 12.409107 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 169.550605 s ] [ CPU TIME: 7026.741619 s ] <<<<< ..
* Number of generators 2560
* Number of comb teeth 73
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.964718 GB ] [ VIRT MEM : 12.409107 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 169.555685 s ] [ CPU TIME: 7026.805956 s ] <<<<< ..
* Number of selectors 2560
* pt2_n_tasks_max 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.6634240706413072
Summary at N_det = 2560
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.22843487
# PT2 -0.27533407 0.00017853
# rPT2 -0.25680610 0.00016651
#
# E+PT2 -231.50376894 0.00017853
# E+rPT2 -231.48524097 0.00016651
# ============ =============================
N_det = 2560
N_states = 1
* State 1
< S^2 > = 2.172867857472165E-002
E = -231.228434871086
Variance = 1.16155249749230 +/- 1.215844674700703E-003
PT norm = 0.268603259531900 +/- 6.173576065326274E-005
PT2 = -0.275334069252186 +/- 1.785259240989909E-004
rPT2 = -0.256806097163027 +/- 1.665124331863654E-004
E+PT2 = -231.503768940339 +/- 1.785259240989909E-004
E+rPT2 = -231.485240968250 +/- 1.665124331863654E-004
-----
Energy components
=================
State 1
---------
Vnn = 203.879818464995
Ven = -945.308272856278
Vee = 279.056817073997
Vecp = 0.000000000000000E+000
T = 231.143202446200
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2980 -231.56158530
-0.3373 -231.56105008
-0.3731 -231.56163085
-0.4115 -231.55949649
-0.4523 -231.55029418
-0.4804 -231.54766035
-0.5144 -231.54822686
=========== ===================
* Number of unique alpha determinants 1257
* Number of unique beta determinants 1256
.. >>>>> [ RES MEM : 2.965221 GB ] [ VIRT MEM : 12.409107 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 174.320110 s ] [ CPU TIME: 7163.552454 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) 0.1391310244798660E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -231.2284348711 0.021729 0.152E-01
1 -231.2803305389 0.016716 0.277E-03
2 -231.2808732592 0.016254 0.282E-04
3 -231.2809043313 0.016198 0.371E-06
4 -231.2809053424 0.016207 0.124E-07
5 -231.2809053741 0.016208 0.402E-09
6 -231.2809053751 0.016209 0.103E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.968468 GB ] [ VIRT MEM : 12.409107 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 174.355399 s ] [ CPU TIME: 7168.070073 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.968468 GB ] [ VIRT MEM : 12.409107 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 174.355680 s ] [ CPU TIME: 7168.108240 s ] <<<<< ..
* Energy of state 1 -231.2809053751409
* S^2 of state 1 0.1620924378288439E-01
* Saved determinants 5120
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.968586 GB ] [ VIRT MEM : 12.409107 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 184.016281 s ] [ CPU TIME: 7339.596882 s ] <<<<< ..
* Number of generators 5120
* Number of comb teeth 84
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.968586 GB ] [ VIRT MEM : 12.409107 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 184.021826 s ] [ CPU TIME: 7339.856895 s ] <<<<< ..
* Number of selectors 5120
* pt2_n_tasks_max 1
* PT2 Energy denominator -231.2809053751409
.. >>>>> [ RES MEM : 2.968731 GB ] [ VIRT MEM : 12.409107 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 184.026241 s ] [ CPU TIME: 7340.423194 s ] <<<<< ..
* Number of generators 5120
* Number of comb teeth 84
.. >>>>> [ RES MEM : 2.968731 GB ] [ VIRT MEM : 12.409107 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 184.029661 s ] [ CPU TIME: 7340.859741 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) 0.1106773331761360
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -231.509770 0.633E-03 1.027100 0.445E-02 0.056621 0.153E-03 5.6710
18 -231.510394 0.213E-03 1.027940 0.154E-02 0.056805 0.400E-04 6.9145
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
5.679579444549202E-002
-------
.. >>>>> [ RES MEM : 3.065971 GB ] [ VIRT MEM : 12.503075 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 191.960269 s ] [ CPU TIME: 8304.867842 s ] <<<<< ..
* Number of generators 5120
* Number of comb teeth 84
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.065971 GB ] [ VIRT MEM : 12.503075 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 191.964680 s ] [ CPU TIME: 8304.884413 s ] <<<<< ..
* Number of selectors 5120
* pt2_n_tasks_max 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.7200053132611002
Summary at N_det = 5120
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.28090538
# PT2 -0.22959006 0.00018394
# rPT2 -0.21725111 0.00017406
#
# E+PT2 -231.51049543 0.00018394
# E+rPT2 -231.49815649 0.00017406
# ============ =============================
N_det = 5120
N_states = 1
* State 1
< S^2 > = 1.620924378288439E-002
E = -231.280905375141
Variance = 1.02937211220255 +/- 1.448090653086986E-003
PT norm = 0.238318682535575 +/- 6.430749150188714E-005
PT2 = -0.229590059240784 +/- 1.839415433535016E-004
rPT2 = -0.217251109862007 +/- 1.740559002224427E-004
E+PT2 = -231.510495434382 +/- 1.839415433535016E-004
E+rPT2 = -231.498156485003 +/- 1.740559002224427E-004
-----
Energy components
=================
State 1
---------
Vnn = 203.879818464995
Ven = -945.300663559001
Vee = 278.977915361019
Vecp = 0.000000000000000E+000
T = 231.162024357847
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2568 -231.56909344
-0.2980 -231.56562904
-0.3373 -231.56397585
-0.3731 -231.56357584
-0.4115 -231.56177545
-0.4523 -231.55507835
-0.4804 -231.55250786
=========== ===================
* Number of unique alpha determinants 2361
* Number of unique beta determinants 2360
.. >>>>> [ RES MEM : 3.066978 GB ] [ VIRT MEM : 12.503075 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 196.624253 s ] [ CPU TIME: 8456.760981 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) 0.2687955647706985E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -231.2809053751 0.016209 0.135E-01
1 -231.3262204701 0.013086 0.184E-03
2 -231.3267152598 0.012907 0.567E-05
3 -231.3267302756 0.012858 0.211E-06
4 -231.3267308612 0.012848 0.821E-08
5 -231.3267308849 0.012846 0.381E-09
6 -231.3267308860 0.012846 0.184E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.073776 GB ] [ VIRT MEM : 12.512863 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 196.687549 s ] [ CPU TIME: 8464.860522 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.071323 GB ] [ VIRT MEM : 12.507969 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 196.688257 s ] [ CPU TIME: 8464.957798 s ] <<<<< ..
* Energy of state 1 -231.3267308860122
* S^2 of state 1 0.1284579362128270E-01
* Saved determinants 10240
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 3.066635 GB ] [ VIRT MEM : 12.503075 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 204.564301 s ] [ CPU TIME: 8637.538815 s ] <<<<< ..
* Number of generators 10240
* Number of comb teeth 94
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.066635 GB ] [ VIRT MEM : 12.503075 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 204.570631 s ] [ CPU TIME: 8637.996648 s ] <<<<< ..
* Number of selectors 10240
* pt2_n_tasks_max 2
* PT2 Energy denominator -231.3267308860122
.. >>>>> [ RES MEM : 3.067101 GB ] [ VIRT MEM : 12.503075 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 204.576843 s ] [ CPU TIME: 8638.792539 s ] <<<<< ..
* Number of generators 10240
* Number of comb teeth 94
.. >>>>> [ RES MEM : 3.067101 GB ] [ VIRT MEM : 12.503075 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 204.579272 s ] [ CPU TIME: 8639.103797 s ] <<<<< ..
* Number of selectors 10240
* pt2_n_tasks_max 2
* Number of tasks 10497
* Number of fragmented tasks 257
* Number of threads for PT2 128
* Memory (Gb) 0.2089584797620773
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -231.517794 0.100E-02 0.917413 0.743E-02 0.043877 0.153E-03 5.7912
12 -231.517668 0.366E-03 0.916413 0.210E-02 0.043865 0.723E-04 7.3556
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
4.387822366021637E-002
-------
.. >>>>> [ RES MEM : 3.302841 GB ] [ VIRT MEM : 12.730133 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 212.878825 s ] [ CPU TIME: 9662.984742 s ] <<<<< ..
* Number of generators 10240
* Number of comb teeth 94
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.302841 GB ] [ VIRT MEM : 12.730133 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 212.881160 s ] [ CPU TIME: 9663.012389 s ] <<<<< ..
* Number of selectors 10240
* pt2_n_tasks_max 2
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.7675903704263913
Summary at N_det = 10240
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.32673089
# PT2 -0.19105598 0.00034340
# rPT2 -0.18302517 0.00032896
#
# E+PT2 -231.51778687 0.00034340
# E+rPT2 -231.50975605 0.00032896
# ============ =============================
N_det = 10240
N_states = 1
* State 1
< S^2 > = 1.284579362128270E-002
E = -231.326730886012
Variance = 0.917528389559945 +/- 2.108588928774081E-003
PT norm = 0.209471295551960 +/- 1.559661787127851E-004
PT2 = -0.191055984801716 +/- 3.433964898513855E-004
rPT2 = -0.183025165647966 +/- 3.289622123233039E-004
E+PT2 = -231.517786870814 +/- 3.433964898513855E-004
E+rPT2 = -231.509756051660 +/- 3.289622123233039E-004
-----
Energy components
=================
State 1
---------
Vnn = 203.879818464995
Ven = -945.280002267523
Vee = 278.902055512328
Vecp = 0.000000000000000E+000
T = 231.171397404189
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2173 -231.57178539
-0.2568 -231.57046133
-0.2980 -231.56796069
-0.3373 -231.56627979
-0.3731 -231.56552686
-0.4115 -231.56392063
-0.4523 -231.55875611
=========== ===================
* Number of unique alpha determinants 4290
* Number of unique beta determinants 4290
.. >>>>> [ RES MEM : 3.306225 GB ] [ VIRT MEM : 12.730133 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 218.113552 s ] [ CPU TIME: 9816.724658 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) 0.5134801194071770E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -231.3267308860 0.012846 0.107E-01
1 -231.3649190648 0.009539 0.201E-03
2 -231.3654148618 0.009498 0.222E-04
3 -231.3654485059 0.009510 0.843E-06
4 -231.3654507827 0.009503 0.498E-07
5 -231.3654509178 0.009505 0.282E-08
6 -231.3654509254 0.009506 0.140E-09
7 -231.3654509258 0.009506 0.738E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.320736 GB ] [ VIRT MEM : 12.755543 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 218.256311 s ] [ CPU TIME: 9834.999962 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.312481 GB ] [ VIRT MEM : 12.740391 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 218.257864 s ] [ CPU TIME: 9835.201724 s ] <<<<< ..
* Energy of state 1 -231.3654509257877
* S^2 of state 1 0.9506068331628538E-02
* Saved determinants 20480
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 3.313251 GB ] [ VIRT MEM : 12.740391 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 228.473392 s ] [ CPU TIME: 10008.471541 s ] <<<<< ..
* Number of generators 20480
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.314350 GB ] [ VIRT MEM : 12.740391 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 228.485773 s ] [ CPU TIME: 10009.382941 s ] <<<<< ..
* Number of selectors 20480
* pt2_n_tasks_max 3
* PT2 Energy denominator -231.3654509257877
.. >>>>> [ RES MEM : 3.305481 GB ] [ VIRT MEM : 12.733868 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 228.494967 s ] [ CPU TIME: 10010.558759 s ] <<<<< ..
* Number of generators 20480
* Number of comb teeth 100
.. >>>>> [ RES MEM : 3.301746 GB ] [ VIRT MEM : 12.730133 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 228.497534 s ] [ CPU TIME: 10010.885831 s ] <<<<< ..
* Number of selectors 20480
* pt2_n_tasks_max 3
* Number of tasks 21104
* Number of fragmented tasks 312
* Number of threads for PT2 128
* Memory (Gb) 0.4054540380835533
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -231.524695 0.114E-02 0.819638 0.393E-02 0.033875 0.307E-03 7.3201
9 -231.524772 0.346E-03 0.820171 0.179E-02 0.033882 0.805E-04 8.6621
13 -231.524840 0.294E-03 0.820380 0.197E-02 0.033903 0.580E-04 10.2056
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
3.390815640884627E-002
-------
.. >>>>> [ RES MEM : 3.686420 GB ] [ VIRT MEM : 13.098679 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 239.791739 s ] [ CPU TIME: 11392.938970 s ] <<<<< ..
* Number of generators 20480
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.686420 GB ] [ VIRT MEM : 13.098679 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 239.793403 s ] [ CPU TIME: 11392.942199 s ] <<<<< ..
* Number of selectors 20480
* pt2_n_tasks_max 3
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8067848087366063
Summary at N_det = 20480
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.36545093
# PT2 -0.15926326 0.00023684
# rPT2 -0.15404004 0.00022907
#
# E+PT2 -231.52471418 0.00023684
# E+rPT2 -231.51949097 0.00022907
# ============ =============================
N_det = 20480
N_states = 1
* State 1
< S^2 > = 9.506068331628538E-003
E = -231.365450925788
Variance = 0.818769810590023 +/- 1.754095855924249E-003
PT norm = 0.184141674829046 +/- 1.170235376005986E-004
PT2 = -0.159263257966532 +/- 2.368391708142043E-004
rPT2 = -0.154040044059342 +/- 2.290717694276020E-004
E+PT2 = -231.524714183754 +/- 2.368391708142043E-004
E+rPT2 = -231.519490969847 +/- 2.290717694276020E-004
-----
Energy components
=================
State 1
---------
Vnn = 203.879818464995
Ven = -945.318480256366
Vee = 278.867507759466
Vecp = 0.000000000000000E+000
T = 231.205703106118
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1830 -231.57122673
-0.2173 -231.57150500
-0.2568 -231.57082645
-0.2980 -231.56908099
-0.3373 -231.56765971
-0.3731 -231.56687112
-0.4115 -231.56547838
=========== ===================
* Number of unique alpha determinants 8025
* Number of unique beta determinants 8023
.. >>>>> [ RES MEM : 3.689667 GB ] [ VIRT MEM : 13.098679 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 243.859712 s ] [ CPU TIME: 11539.320304 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) 0.9963930398225784E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -231.3654509258 0.009506 0.780E-02
1 -231.3947317314 0.006624 0.236E-03
2 -231.3951692067 0.006599 0.343E-04
3 -231.3952188346 0.006597 0.113E-05
4 -231.3952219228 0.006580 0.659E-07
5 -231.3952221125 0.006578 0.425E-08
6 -231.3952221247 0.006579 0.272E-09
7 -231.3952221255 0.006579 0.174E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.718513 GB ] [ VIRT MEM : 13.148983 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 244.221068 s ] [ CPU TIME: 11585.575492 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.702015 GB ] [ VIRT MEM : 13.118702 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 244.223856 s ] [ CPU TIME: 11585.936171 s ] <<<<< ..
* Energy of state 1 -231.3952221255203
* S^2 of state 1 0.6578743064320915E-02
* Saved determinants 40960
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 3.682907 GB ] [ VIRT MEM : 13.098679 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 252.777224 s ] [ CPU TIME: 11760.712020 s ] <<<<< ..
* Number of generators 40960
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.683037 GB ] [ VIRT MEM : 13.098679 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 252.792330 s ] [ CPU TIME: 11762.348196 s ] <<<<< ..
* Number of selectors 40960
* pt2_n_tasks_max 5
* PT2 Energy denominator -231.3952221255203
.. >>>>> [ RES MEM : 3.683952 GB ] [ VIRT MEM : 13.098679 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 252.804095 s ] [ CPU TIME: 11763.853468 s ] <<<<< ..
* Number of generators 40960
* Number of comb teeth 100
.. >>>>> [ RES MEM : 3.683952 GB ] [ VIRT MEM : 13.098679 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 252.805943 s ] [ CPU TIME: 11764.091894 s ] <<<<< ..
* Number of selectors 40960
* pt2_n_tasks_max 5
* Number of tasks 46847
* Number of fragmented tasks 5023
* Number of threads for PT2 128
* Memory (Gb) 0.7984447970986366
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -231.532468 0.138E-02 0.744697 0.695E-02 0.027328 0.290E-03 8.3305
8 -231.531157 0.879E-03 0.739546 0.584E-02 0.027041 0.144E-03 10.1142
10 -231.530984 0.687E-03 0.736731 0.476E-02 0.027064 0.111E-03 11.3325
13 -231.531094 0.517E-03 0.738871 0.390E-02 0.027046 0.839E-04 12.6118
15 -231.530942 0.482E-03 0.738835 0.357E-02 0.026998 0.832E-04 13.9842
19 -231.530705 0.422E-03 0.736715 0.300E-02 0.026974 0.730E-04 15.7332
22 -231.530552 0.366E-03 0.735992 0.259E-02 0.026941 0.628E-04 16.8966
25 -231.530516 0.373E-03 0.735760 0.260E-02 0.026935 0.628E-04 18.2222
28 -231.530603 0.393E-03 0.735798 0.261E-02 0.026963 0.682E-04 19.8442
30 -231.530748 0.394E-03 0.736917 0.265E-02 0.026981 0.678E-04 21.0185
33 -231.530808 0.350E-03 0.737020 0.235E-02 0.026999 0.610E-04 22.2874
35 -231.530928 0.333E-03 0.738044 0.228E-02 0.027012 0.563E-04 23.3326
39 -231.530838 0.296E-03 0.737646 0.208E-02 0.026993 0.496E-04 24.4728
42 -231.530878 0.276E-03 0.738121 0.195E-02 0.026995 0.455E-04 25.9694
46 -231.530902 0.262E-03 0.738318 0.178E-02 0.026998 0.436E-04 27.1319
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
2.699791948487225E-002
-------
.. >>>>> [ RES MEM : 4.263893 GB ] [ VIRT MEM : 13.668423 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 281.078004 s ] [ CPU TIME: 15330.483972 s ] <<<<< ..
* Number of generators 40960
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.263893 GB ] [ VIRT MEM : 13.668423 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 281.080867 s ] [ CPU TIME: 15330.503952 s ] <<<<< ..
* Number of selectors 40960
* pt2_n_tasks_max 5
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8359178583749480
Summary at N_det = 40960
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.39522213
# PT2 -0.13566494 0.00024935
# rPT2 -0.13209855 0.00024280
#
# E+PT2 -231.53088706 0.00024935
# E+rPT2 -231.52732068 0.00024280
# ============ =============================
N_det = 40960
N_states = 1
* State 1
< S^2 > = 6.578743064320915E-003
E = -231.395222125520
Variance = 0.738129667903690 +/- 1.718697668526441E-003
PT norm = 0.164310436323662 +/- 1.243957010529611E-004
PT2 = -0.135664936981772 +/- 2.493506644240863E-004
rPT2 = -0.132098550939441 +/- 2.427956860410751E-004
E+PT2 = -231.530887062502 +/- 2.493506644240863E-004
E+rPT2 = -231.527320676460 +/- 2.427956860410751E-004
-----
Energy components
=================
State 1
---------
Vnn = 203.879818464995
Ven = -945.312828393861
Vee = 278.806800336420
Vecp = 0.000000000000000E+000
T = 231.230987466926
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1540 -231.57445935
-0.1830 -231.57272047
-0.2173 -231.57228061
-0.2568 -231.57156010
-0.2980 -231.57011001
-0.3373 -231.56884148
-0.3731 -231.56805228
=========== ===================
* Number of unique alpha determinants 15124
* Number of unique beta determinants 15123
.. >>>>> [ RES MEM : 4.269489 GB ] [ VIRT MEM : 13.668423 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 285.108164 s ] [ CPU TIME: 15446.994749 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) 0.1942745335400105
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -231.3952221255 0.006579 0.541E-02
1 -231.4175870944 0.005321 0.288E-03
2 -231.4179576480 0.005327 0.363E-04
3 -231.4180194800 0.005348 0.178E-05
4 -231.4180248597 0.005345 0.167E-06
5 -231.4180253232 0.005344 0.148E-07
6 -231.4180253650 0.005344 0.123E-08
7 -231.4180253685 0.005345 0.109E-09
8 -231.4180253689 0.005345 0.101E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.349503 GB ] [ VIRT MEM : 13.767555 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 286.187907 s ] [ CPU TIME: 15584.862789 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.313011 GB ] [ VIRT MEM : 13.707977 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 286.193380 s ] [ CPU TIME: 15585.566616 s ] <<<<< ..
* Energy of state 1 -231.4180253688516
* S^2 of state 1 0.5344803886951642E-02
* Saved determinants 81920
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 4.277660 GB ] [ VIRT MEM : 13.668423 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 295.170354 s ] [ CPU TIME: 15763.319053 s ] <<<<< ..
* Number of generators 81920
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.278015 GB ] [ VIRT MEM : 13.668423 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 295.203918 s ] [ CPU TIME: 15767.246701 s ] <<<<< ..
* Number of selectors 81920
* pt2_n_tasks_max 9
* PT2 Energy denominator -231.4180253688516
.. >>>>> [ RES MEM : 4.289436 GB ] [ VIRT MEM : 13.678211 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 295.226621 s ] [ CPU TIME: 15770.152042 s ] <<<<< ..
* Number of generators 81920
* Number of comb teeth 100
.. >>>>> [ RES MEM : 4.289436 GB ] [ VIRT MEM : 13.678211 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 295.228621 s ] [ CPU TIME: 15770.410008 s ] <<<<< ..
* Number of selectors 81920
* pt2_n_tasks_max 9
* Number of tasks 95696
* Number of fragmented tasks 5973
* Number of threads for PT2 128
* Memory (Gb) 1.584426315128803
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -231.537445 0.687E-03 0.677957 0.376E-02 0.022563 0.187E-03 8.8487
4 -231.537187 0.522E-03 0.678186 0.215E-02 0.022493 0.133E-03 10.5192
5 -231.537631 0.617E-03 0.681035 0.368E-02 0.022559 0.122E-03 12.0171
6 -231.537613 0.497E-03 0.681201 0.297E-02 0.022550 0.987E-04 13.3770
7 -231.537415 0.467E-03 0.680167 0.271E-02 0.022511 0.929E-04 14.4634
8 -231.537187 0.470E-03 0.679379 0.233E-02 0.022458 0.101E-03 15.7738
9 -231.537092 0.421E-03 0.678068 0.255E-02 0.022462 0.918E-04 17.2651
12 -231.537054 0.339E-03 0.676666 0.229E-02 0.022485 0.758E-04 19.1881
14 -231.537060 0.309E-03 0.676078 0.213E-02 0.022504 0.673E-04 20.6003
17 -231.537061 0.281E-03 0.675519 0.217E-02 0.022519 0.559E-04 22.1560
19 -231.536952 0.290E-03 0.675196 0.201E-02 0.022489 0.576E-04 24.0734
20 -231.536865 0.294E-03 0.674520 0.201E-02 0.022477 0.589E-04 25.1245
23 -231.536884 0.246E-03 0.675603 0.188E-02 0.022458 0.489E-04 26.3274
25 -231.537016 0.260E-03 0.676603 0.188E-02 0.022474 0.515E-04 27.5771
27 -231.537038 0.269E-03 0.676580 0.194E-02 0.022482 0.507E-04 28.8580
28 -231.536979 0.273E-03 0.676262 0.199E-02 0.022472 0.497E-04 30.0817
30 -231.537031 0.281E-03 0.676106 0.197E-02 0.022494 0.512E-04 31.6855
32 -231.536963 0.253E-03 0.675662 0.179E-02 0.022483 0.477E-04 33.0213
34 -231.536974 0.269E-03 0.676039 0.188E-02 0.022478 0.484E-04 34.3342
36 -231.536935 0.254E-03 0.675787 0.175E-02 0.022471 0.460E-04 35.3954
40 -231.536853 0.253E-03 0.675248 0.178E-02 0.022458 0.444E-04 36.9264
42 -231.536824 0.243E-03 0.674977 0.174E-02 0.022453 0.412E-04 38.5972
45 -231.537005 0.244E-03 0.676280 0.178E-02 0.022480 0.412E-04 39.9057
47 -231.536978 0.243E-03 0.676200 0.175E-02 0.022474 0.414E-04 41.0652
50 -231.536977 0.233E-03 0.675888 0.170E-02 0.022481 0.393E-04 42.5127
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
2.247419802461384E-002
-------
.. >>>>> [ RES MEM : 5.223179 GB ] [ VIRT MEM : 14.670231 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 339.207883 s ] [ CPU TIME: 21324.355065 s ] <<<<< ..
* Number of generators 81920
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.223179 GB ] [ VIRT MEM : 14.670231 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 339.211598 s ] [ CPU TIME: 21324.362417 s ] <<<<< ..
* Number of selectors 81920
* pt2_n_tasks_max 9
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8567695054759505
Summary at N_det = 81920
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.41802537
# PT2 -0.11893127 0.00022611
# rPT2 -0.11631714 0.00022114
#
# E+PT2 -231.53695664 0.00022611
# E+rPT2 -231.53434250 0.00022114
# ============ =============================
N_det = 81920
N_states = 1
* State 1
< S^2 > = 5.344803886951642E-003
E = -231.418025368852
Variance = 0.675941346584689 +/- 1.614518549482731E-003
PT norm = 0.149913968744123 +/- 1.290995889584639E-004
PT2 = -0.118931270055758 +/- 2.261119817411507E-004
rPT2 = -0.116317135714064 +/- 2.211419928033309E-004
E+PT2 = -231.536956638907 +/- 2.261119817411507E-004
E+rPT2 = -231.534342504566 +/- 2.211419928033309E-004
-----
Energy components
=================
State 1
---------
Vnn = 203.879818464995
Ven = -945.312438957031
Vee = 278.760251682407
Vecp = 0.000000000000000E+000
T = 231.254343440778
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1321 -231.58609698
-0.1540 -231.57955676
-0.1830 -231.57609571
-0.2173 -231.57457533
-0.2568 -231.57336674
-0.2980 -231.57182358
-0.3373 -231.57050879
=========== ===================
* Number of unique alpha determinants 26436
* Number of unique beta determinants 26442
.. >>>>> [ RES MEM : 5.244221 GB ] [ VIRT MEM : 14.673897 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 361.914014 s ] [ CPU TIME: 21523.882842 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) 0.3684280626475811
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -231.4180253689 0.005345 0.414E-02
1 -231.4365573054 0.005020 0.313E-03
2 -231.4368854245 0.005082 0.254E-04
3 -231.4369413248 0.005137 0.143E-05
4 -231.4369459951 0.005152 0.185E-06
5 -231.4369465268 0.005158 0.197E-07
6 -231.4369465874 0.005162 0.184E-08
7 -231.4369465929 0.005164 0.184E-09
8 -231.4369465935 0.005164 0.217E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 5.396530 GB ] [ VIRT MEM : 14.870686 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 529.055828 s ] [ CPU TIME: 21960.276996 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.323265 GB ] [ VIRT MEM : 14.752514 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 529.065917 s ] [ CPU TIME: 21961.569771 s ] <<<<< ..
* Energy of state 1 -231.4369465934961
* S^2 of state 1 0.5164476375503324E-02
* Saved determinants 163840
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 5.237373 GB ] [ VIRT MEM : 14.673897 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 536.320894 s ] [ CPU TIME: 22140.244371 s ] <<<<< ..
* Number of generators 163840
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.241585 GB ] [ VIRT MEM : 14.677563 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 536.400031 s ] [ CPU TIME: 22149.900828 s ] <<<<< ..
* Number of selectors 163840
* pt2_n_tasks_max 17
* PT2 Energy denominator -231.4369465934961
.. >>>>> [ RES MEM : 5.263340 GB ] [ VIRT MEM : 14.698078 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 536.452818 s ] [ CPU TIME: 22156.639196 s ] <<<<< ..
* Number of generators 163840
* Number of comb teeth 100
.. >>>>> [ RES MEM : 5.263340 GB ] [ VIRT MEM : 14.698078 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 536.455465 s ] [ CPU TIME: 22156.976719 s ] <<<<< ..
* Number of selectors 163840
* pt2_n_tasks_max 17
* Number of tasks 188182
* Number of fragmented tasks 6762
* Number of threads for PT2 128
* Memory (Gb) 3.156389351189136
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -231.541221 0.241E-02 0.618319 0.162E-01 0.018826 0.379E-03 31.6633
4 -231.540678 0.170E-02 0.613209 0.114E-01 0.018782 0.271E-03 36.4025
5 -231.541251 0.143E-02 0.615421 0.928E-02 0.018906 0.240E-03 39.8161
6 -231.541046 0.117E-02 0.613032 0.789E-02 0.018903 0.193E-03 44.4237
7 -231.540700 0.104E-02 0.610400 0.715E-02 0.018856 0.168E-03 47.7555
8 -231.540963 0.927E-03 0.611863 0.586E-02 0.018902 0.161E-03 51.8691
9 -231.541372 0.904E-03 0.615638 0.677E-02 0.018938 0.134E-03 55.7021
10 -231.541346 0.812E-03 0.615854 0.606E-02 0.018919 0.122E-03 57.3245
12 -231.540663 0.857E-03 0.611354 0.620E-02 0.018807 0.131E-03 60.6463
14 -231.540507 0.740E-03 0.611592 0.519E-02 0.018755 0.120E-03 63.9592
15 -231.540363 0.703E-03 0.609829 0.524E-02 0.018752 0.110E-03 67.0662
17 -231.540412 0.620E-03 0.610414 0.462E-02 0.018751 0.967E-04 68.1768
18 -231.540705 0.637E-03 0.611926 0.450E-02 0.018806 0.104E-03 69.3724
19 -231.540785 0.596E-03 0.612430 0.417E-02 0.018818 0.100E-03 72.0767
20 -231.540718 0.569E-03 0.611451 0.408E-02 0.018820 0.948E-04 74.8537
22 -231.540710 0.519E-03 0.611076 0.373E-02 0.018827 0.873E-04 76.8738
24 -231.540643 0.502E-03 0.610656 0.364E-02 0.018818 0.815E-04 79.2614
26 -231.540910 0.558E-03 0.612406 0.388E-02 0.018861 0.910E-04 81.2482
27 -231.540804 0.547E-03 0.611363 0.388E-02 0.018854 0.879E-04 84.7235
28 -231.540862 0.531E-03 0.612025 0.380E-02 0.018855 0.846E-04 86.5906
29 -231.540907 0.519E-03 0.612302 0.367E-02 0.018863 0.838E-04 87.8611
30 -231.540829 0.508E-03 0.611575 0.362E-02 0.018857 0.812E-04 90.3312
31 -231.540772 0.500E-03 0.611117 0.351E-02 0.018850 0.821E-04 91.9523
32 -231.540784 0.476E-03 0.610684 0.328E-02 0.018866 0.792E-04 92.9682
33 -231.540817 0.457E-03 0.610924 0.315E-02 0.018871 0.762E-04 94.4116
34 -231.540838 0.443E-03 0.611201 0.307E-02 0.018871 0.739E-04 96.1565
35 -231.540804 0.453E-03 0.611135 0.309E-02 0.018861 0.756E-04 97.2893
36 -231.540716 0.449E-03 0.610406 0.309E-02 0.018851 0.741E-04 98.3913
37 -231.540769 0.413E-03 0.611072 0.287E-02 0.018851 0.690E-04 100.1091
40 -231.540943 0.395E-03 0.612343 0.275E-02 0.018876 0.653E-04 102.1812
41 -231.540877 0.391E-03 0.611824 0.273E-02 0.018867 0.643E-04 103.4121
42 -231.540880 0.381E-03 0.611879 0.266E-02 0.018867 0.628E-04 104.8888
43 -231.540903 0.373E-03 0.612007 0.260E-02 0.018870 0.614E-04 106.8294
45 -231.540795 0.360E-03 0.611019 0.257E-02 0.018860 0.578E-04 108.3240
47 -231.540820 0.350E-03 0.611121 0.250E-02 0.018866 0.555E-04 110.0126
48 -231.540778 0.345E-03 0.610764 0.242E-02 0.018862 0.549E-04 111.6048
50 -231.540867 0.340E-03 0.611289 0.237E-02 0.018877 0.543E-04 113.0336
52 -231.540835 0.310E-03 0.610837 0.219E-02 0.018879 0.491E-04 115.1829
55 -231.540835 0.295E-03 0.610887 0.207E-02 0.018879 0.470E-04 117.4061
58 -231.540850 0.291E-03 0.610814 0.208E-02 0.018885 0.454E-04 118.6625
61 -231.540920 0.281E-03 0.611485 0.202E-02 0.018892 0.437E-04 120.6567
63 -231.540917 0.277E-03 0.611417 0.200E-02 0.018892 0.430E-04 121.9884
65 -231.540874 0.275E-03 0.611183 0.196E-02 0.018884 0.431E-04 123.1254
69 -231.540872 0.263E-03 0.611227 0.188E-02 0.018882 0.411E-04 125.1144
71 -231.540875 0.262E-03 0.611249 0.186E-02 0.018883 0.410E-04 126.3493
74 -231.540893 0.255E-03 0.611271 0.182E-02 0.018888 0.394E-04 128.3904
76 -231.540881 0.250E-03 0.611249 0.179E-02 0.018886 0.386E-04 129.6911
78 -231.540850 0.245E-03 0.610998 0.176E-02 0.018881 0.378E-04 131.1184
80 -231.540815 0.238E-03 0.610878 0.172E-02 0.018873 0.363E-04 132.5997
82 -231.540785 0.233E-03 0.610589 0.169E-02 0.018870 0.356E-04 134.0714
84 -231.540794 0.232E-03 0.610607 0.168E-02 0.018873 0.355E-04 135.2249
85 -231.540776 0.230E-03 0.610475 0.167E-02 0.018870 0.352E-04 136.3453
87 -231.540791 0.226E-03 0.610679 0.163E-02 0.018870 0.347E-04 137.5954
89 -231.540813 0.222E-03 0.610761 0.160E-02 0.018875 0.341E-04 138.7239
92 -231.540843 0.222E-03 0.610976 0.160E-02 0.018879 0.340E-04 140.2901
93 -231.540809 0.222E-03 0.610762 0.160E-02 0.018873 0.341E-04 141.5649
97 -231.540778 0.213E-03 0.610493 0.154E-02 0.018870 0.325E-04 143.0588
100 -231.540804 0.208E-03 0.610730 0.150E-02 0.018873 0.318E-04 144.5393
103 -231.540837 0.207E-03 0.611013 0.151E-02 0.018876 0.316E-04 145.9016
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.887614783359100E-002
-------
.. >>>>> [ RES MEM : 7.449482 GB ] [ VIRT MEM : 16.948792 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 683.235177 s ] [ CPU TIME: 40834.459154 s ] <<<<< ..
* Number of generators 163840
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.449482 GB ] [ VIRT MEM : 16.948792 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 683.238454 s ] [ CPU TIME: 40834.488222 s ] <<<<< ..
* Number of selectors 163840
* pt2_n_tasks_max 17
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8751442632946012
Summary at N_det = 163840
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.43694659
# PT2 -0.10389031 0.00020721
# rPT2 -0.10196559 0.00020337
#
# E+PT2 -231.54083690 0.00020721
# E+rPT2 -231.53891218 0.00020337
# ============ =============================
N_det = 163840
N_states = 1
* State 1
< S^2 > = 5.164476375503324E-003
E = -231.436946593496
Variance = 0.611012842806279 +/- 1.505849356688781E-003
PT norm = 0.137390493970984 +/- 1.148375442810824E-004
PT2 = -0.103890307873481 +/- 2.072091549799077E-004
rPT2 = -0.101965590316723 +/- 2.033703070000126E-004
E+PT2 = -231.540836901370 +/- 2.072091549799077E-004
E+rPT2 = -231.538912183813 +/- 2.033703070000126E-004
-----
Energy components
=================
State 1
---------
Vnn = 203.879818464995
Ven = -945.317243681739
Vee = 278.721530076051
Vecp = 0.000000000000000E+000
T = 231.278948547198
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1163 -231.57137907
-0.1321 -231.57856972
-0.1540 -231.57787271
-0.1830 -231.57608765
-0.2173 -231.57494355
-0.2568 -231.57389755
-0.2980 -231.57254188
=========== ===================
* Number of unique alpha determinants 46578
* Number of unique beta determinants 46580
.. >>>>> [ RES MEM : 5.805016 GB ] [ VIRT MEM : 15.153210 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 735.335165 s ] [ CPU TIME: 41112.972055 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) 0.7036232836544514
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -231.4369465935 0.005164 0.340E-02
1 -231.4530919694 0.004728 0.298E-03
2 -231.4533862752 0.004785 0.212E-04
3 -231.4534365151 0.004834 0.153E-05
4 -231.4534415642 0.004855 0.237E-06
5 -231.4534422843 0.004864 0.293E-07
6 -231.4534423815 0.004869 0.361E-08
7 -231.4534423926 0.004870 0.403E-09
8 -231.4534423939 0.004871 0.491E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 6.102726 GB ] [ VIRT MEM : 15.545311 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1154.086812 s ] [ CPU TIME: 41871.348547 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.799957 GB ] [ VIRT MEM : 15.153210 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1154.121221 s ] [ CPU TIME: 41875.752784 s ] <<<<< ..
* Energy of state 1 -231.4534423938836
* S^2 of state 1 0.4870799472787410E-02
* Saved determinants 327680
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 5.794071 GB ] [ VIRT MEM : 15.153210 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1161.822260 s ] [ CPU TIME: 42071.450106 s ] <<<<< ..
* Number of generators 327680
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.797794 GB ] [ VIRT MEM : 15.146839 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1162.051149 s ] [ CPU TIME: 42099.035909 s ] <<<<< ..
* Number of selectors 327680
* pt2_n_tasks_max 33
* PT2 Energy denominator -231.4534423938836
.. >>>>> [ RES MEM : 5.834175 GB ] [ VIRT MEM : 15.186886 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1162.152279 s ] [ CPU TIME: 42111.978245 s ] <<<<< ..
* Number of generators 327680
* Number of comb teeth 100
.. >>>>> [ RES MEM : 5.834175 GB ] [ VIRT MEM : 15.186886 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1162.157400 s ] [ CPU TIME: 42112.633532 s ] <<<<< ..
* Number of selectors 327680
* pt2_n_tasks_max 33
* Number of tasks 366448
* Number of fragmented tasks 7487
* Number of threads for PT2 128
* Memory (Gb) 6.300315423309803
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -231.544904 0.308E-02 0.553961 0.269E-01 0.016078 0.315E-03 69.1399
4 -231.544092 0.226E-02 0.545950 0.198E-01 0.016011 0.232E-03 80.8069
5 -231.543434 0.184E-02 0.540547 0.159E-01 0.015929 0.199E-03 89.5684
6 -231.544088 0.164E-02 0.545029 0.135E-01 0.016028 0.197E-03 99.2366
7 -231.544067 0.138E-02 0.544579 0.115E-01 0.016033 0.161E-03 105.2290
8 -231.544578 0.130E-02 0.547956 0.105E-01 0.016115 0.164E-03 113.7928
9 -231.544640 0.115E-02 0.549247 0.923E-02 0.016102 0.145E-03 120.9861
10 -231.545272 0.119E-02 0.555055 0.101E-01 0.016165 0.141E-03 122.3460
11 -231.545404 0.108E-02 0.555272 0.906E-02 0.016201 0.130E-03 125.1641
12 -231.545398 0.984E-03 0.555682 0.827E-02 0.016188 0.120E-03 131.9029
14 -231.546075 0.971E-03 0.561860 0.845E-02 0.016256 0.112E-03 135.7531
15 -231.545916 0.921E-03 0.560797 0.782E-02 0.016232 0.110E-03 139.7047
17 -231.545875 0.815E-03 0.561212 0.691E-02 0.016212 0.984E-04 142.3811
18 -231.545802 0.769E-03 0.560794 0.652E-02 0.016199 0.927E-04 144.8877
19 -231.545683 0.737E-03 0.560062 0.621E-02 0.016179 0.900E-04 150.1125
20 -231.545639 0.701E-03 0.560343 0.590E-02 0.016160 0.856E-04 154.7223
21 -231.545654 0.667E-03 0.560102 0.561E-02 0.016170 0.820E-04 156.5796
23 -231.545492 0.628E-03 0.558644 0.523E-02 0.016154 0.783E-04 159.0051
24 -231.545391 0.618E-03 0.557944 0.513E-02 0.016139 0.771E-04 162.0812
25 -231.545289 0.602E-03 0.557400 0.495E-02 0.016120 0.763E-04 164.0965
26 -231.545179 0.589E-03 0.556403 0.486E-02 0.016108 0.743E-04 166.4219
27 -231.545286 0.578E-03 0.557571 0.479E-02 0.016112 0.722E-04 169.4146
28 -231.545441 0.578E-03 0.558775 0.477E-02 0.016130 0.720E-04 173.8454
29 -231.545553 0.544E-03 0.559351 0.446E-02 0.016152 0.696E-04 178.8551
30 -231.545490 0.529E-03 0.558969 0.432E-02 0.016141 0.680E-04 180.6623
31 -231.545540 0.514E-03 0.559270 0.419E-02 0.016149 0.662E-04 185.0314
33 -231.545714 0.501E-03 0.560447 0.408E-02 0.016177 0.647E-04 187.2053
34 -231.545638 0.492E-03 0.560024 0.393E-02 0.016162 0.648E-04 190.2736
35 -231.545716 0.484E-03 0.560632 0.387E-02 0.016172 0.637E-04 191.8535
36 -231.545777 0.472E-03 0.561246 0.377E-02 0.016179 0.628E-04 193.6555
37 -231.545940 0.488E-03 0.562469 0.387E-02 0.016202 0.655E-04 195.1412
38 -231.545922 0.480E-03 0.562169 0.382E-02 0.016203 0.644E-04 197.3178
40 -231.545879 0.463E-03 0.561705 0.364E-02 0.016201 0.637E-04 200.2375
41 -231.545916 0.453E-03 0.561892 0.355E-02 0.016207 0.624E-04 203.4898
42 -231.545947 0.443E-03 0.562005 0.347E-02 0.016214 0.612E-04 205.5412
43 -231.545870 0.440E-03 0.561526 0.342E-02 0.016201 0.612E-04 208.5041
44 -231.545789 0.434E-03 0.560970 0.336E-02 0.016189 0.608E-04 209.8629
45 -231.545907 0.441E-03 0.561841 0.340E-02 0.016205 0.616E-04 211.2654
47 -231.545876 0.430E-03 0.561246 0.330E-02 0.016207 0.604E-04 213.4439
48 -231.545785 0.433E-03 0.560616 0.332E-02 0.016194 0.602E-04 214.5509
49 -231.545835 0.427E-03 0.561015 0.328E-02 0.016200 0.593E-04 216.5712
50 -231.545851 0.428E-03 0.561353 0.328E-02 0.016197 0.595E-04 217.9961
51 -231.545888 0.421E-03 0.561502 0.322E-02 0.016204 0.588E-04 219.2955
52 -231.545897 0.413E-03 0.561670 0.316E-02 0.016204 0.577E-04 220.5637
53 -231.545883 0.416E-03 0.561358 0.321E-02 0.016206 0.575E-04 222.6099
55 -231.545815 0.404E-03 0.560916 0.311E-02 0.016195 0.561E-04 224.3159
56 -231.545743 0.401E-03 0.560411 0.307E-02 0.016183 0.560E-04 226.2303
58 -231.545626 0.397E-03 0.559380 0.306E-02 0.016172 0.549E-04 228.7458
61 -231.545634 0.384E-03 0.559614 0.293E-02 0.016168 0.538E-04 231.4480
63 -231.545708 0.381E-03 0.560106 0.290E-02 0.016179 0.533E-04 233.7706
65 -231.545708 0.372E-03 0.560095 0.283E-02 0.016179 0.520E-04 235.0429
68 -231.545673 0.356E-03 0.559727 0.271E-02 0.016177 0.496E-04 239.0621
71 -231.545714 0.349E-03 0.560098 0.266E-02 0.016181 0.484E-04 241.2507
73 -231.545710 0.339E-03 0.559869 0.259E-02 0.016185 0.471E-04 242.8264
74 -231.545701 0.335E-03 0.559901 0.256E-02 0.016182 0.466E-04 244.5026
75 -231.545699 0.330E-03 0.559944 0.252E-02 0.016180 0.460E-04 245.9658
77 -231.545721 0.322E-03 0.559986 0.246E-02 0.016186 0.450E-04 247.6330
78 -231.545743 0.324E-03 0.560256 0.247E-02 0.016186 0.451E-04 249.2972
80 -231.545713 0.316E-03 0.559970 0.242E-02 0.016183 0.441E-04 251.5484
81 -231.545680 0.314E-03 0.559763 0.240E-02 0.016178 0.438E-04 253.3014
84 -231.545640 0.309E-03 0.559564 0.234E-02 0.016170 0.434E-04 254.5407
85 -231.545607 0.307E-03 0.559296 0.233E-02 0.016166 0.431E-04 256.8668
87 -231.545578 0.303E-03 0.558982 0.230E-02 0.016164 0.429E-04 259.1346
89 -231.545630 0.299E-03 0.559405 0.227E-02 0.016171 0.424E-04 260.7843
91 -231.545663 0.294E-03 0.559670 0.223E-02 0.016175 0.418E-04 263.1094
93 -231.545676 0.288E-03 0.559607 0.220E-02 0.016180 0.407E-04 265.5874
95 -231.545630 0.283E-03 0.559315 0.216E-02 0.016173 0.402E-04 266.7340
96 -231.545620 0.281E-03 0.559275 0.214E-02 0.016172 0.398E-04 268.5044
98 -231.545591 0.276E-03 0.559029 0.210E-02 0.016168 0.391E-04 272.5733
104 -231.545620 0.268E-03 0.559483 0.206E-02 0.016166 0.379E-04 274.6270
105 -231.545599 0.267E-03 0.559396 0.204E-02 0.016161 0.378E-04 275.9479
107 -231.545633 0.263E-03 0.559556 0.200E-02 0.016168 0.375E-04 277.5469
110 -231.545568 0.258E-03 0.559102 0.196E-02 0.016158 0.370E-04 278.9473
111 -231.545556 0.256E-03 0.559024 0.194E-02 0.016156 0.367E-04 280.8705
113 -231.545495 0.255E-03 0.558563 0.194E-02 0.016148 0.365E-04 282.4386
114 -231.545488 0.253E-03 0.558582 0.192E-02 0.016145 0.363E-04 284.1164
117 -231.545431 0.245E-03 0.558080 0.186E-02 0.016140 0.352E-04 286.8201
120 -231.545430 0.239E-03 0.558130 0.181E-02 0.016138 0.343E-04 288.6921
122 -231.545372 0.239E-03 0.557670 0.181E-02 0.016130 0.343E-04 289.9852
123 -231.545336 0.239E-03 0.557393 0.182E-02 0.016125 0.344E-04 291.8539
125 -231.545319 0.237E-03 0.557284 0.180E-02 0.016123 0.340E-04 295.1330
126 -231.545308 0.234E-03 0.557135 0.177E-02 0.016123 0.336E-04 296.4860
128 -231.545268 0.235E-03 0.556818 0.178E-02 0.016117 0.339E-04 297.9101
131 -231.545271 0.232E-03 0.556755 0.175E-02 0.016120 0.335E-04 300.3410
134 -231.545337 0.228E-03 0.557235 0.171E-02 0.016128 0.332E-04 302.1420
135 -231.545323 0.227E-03 0.557179 0.170E-02 0.016126 0.330E-04 303.1529
137 -231.545350 0.224E-03 0.557406 0.169E-02 0.016129 0.326E-04 304.8707
138 -231.545364 0.223E-03 0.557588 0.168E-02 0.016130 0.324E-04 307.2401
142 -231.545393 0.218E-03 0.557899 0.164E-02 0.016131 0.317E-04 308.9660
143 -231.545398 0.216E-03 0.557962 0.163E-02 0.016132 0.314E-04 309.9975
144 -231.545376 0.216E-03 0.557806 0.163E-02 0.016128 0.314E-04 311.3592
145 -231.545392 0.215E-03 0.557882 0.162E-02 0.016132 0.314E-04 312.7364
147 -231.545371 0.215E-03 0.557790 0.162E-02 0.016127 0.314E-04 314.0602
149 -231.545368 0.213E-03 0.557793 0.160E-02 0.016126 0.311E-04 316.6318
152 -231.545328 0.209E-03 0.557618 0.157E-02 0.016118 0.306E-04 318.6206
153 -231.545348 0.209E-03 0.557789 0.157E-02 0.016121 0.305E-04 320.3564
154 -231.545348 0.207E-03 0.557788 0.156E-02 0.016121 0.303E-04 321.9845
156 -231.545315 0.206E-03 0.557544 0.155E-02 0.016116 0.301E-04 323.3731
157 -231.545323 0.205E-03 0.557600 0.154E-02 0.016117 0.299E-04 325.2088
159 -231.545366 0.207E-03 0.557929 0.157E-02 0.016123 0.300E-04 326.3411
160 -231.545382 0.207E-03 0.558043 0.156E-02 0.016126 0.299E-04 327.8779
162 -231.545386 0.204E-03 0.558087 0.154E-02 0.016126 0.296E-04 329.0064
165 -231.545369 0.203E-03 0.558145 0.154E-02 0.016119 0.294E-04 331.3490
167 -231.545398 0.203E-03 0.558379 0.153E-02 0.016123 0.293E-04 333.6307
170 -231.545389 0.200E-03 0.558314 0.151E-02 0.016122 0.288E-04 335.7239
172 -231.545410 0.198E-03 0.558395 0.149E-02 0.016126 0.287E-04 337.6479
174 -231.545453 0.203E-03 0.558721 0.153E-02 0.016132 0.294E-04 339.0517
175 -231.545397 0.206E-03 0.558309 0.155E-02 0.016124 0.297E-04 340.4778
177 -231.545372 0.205E-03 0.558127 0.154E-02 0.016121 0.296E-04 342.1201
180 -231.545364 0.203E-03 0.558060 0.152E-02 0.016120 0.293E-04 343.4009
182 -231.545297 0.198E-03 0.557528 0.149E-02 0.016112 0.287E-04 345.3859
186 -231.545293 0.200E-03 0.557522 0.149E-02 0.016111 0.291E-04 346.8494
188 -231.545302 0.198E-03 0.557561 0.148E-02 0.016113 0.288E-04 348.8485
190 -231.545265 0.198E-03 0.557337 0.147E-02 0.016107 0.289E-04 349.9758
191 -231.545267 0.197E-03 0.557372 0.147E-02 0.016106 0.288E-04 351.5229
192 -231.545262 0.197E-03 0.557319 0.146E-02 0.016106 0.287E-04 355.6623
198 -231.545221 0.194E-03 0.557040 0.144E-02 0.016099 0.284E-04 357.7391
203 -231.545148 0.193E-03 0.556559 0.143E-02 0.016088 0.283E-04 359.3720
207 -231.545119 0.191E-03 0.556323 0.142E-02 0.016084 0.280E-04 361.3203
208 -231.545136 0.191E-03 0.556427 0.141E-02 0.016087 0.280E-04 362.7169
213 -231.545127 0.189E-03 0.556376 0.140E-02 0.016085 0.275E-04 364.2247
214 -231.545126 0.188E-03 0.556374 0.139E-02 0.016085 0.274E-04 365.4181
216 -231.545117 0.186E-03 0.556310 0.138E-02 0.016083 0.272E-04 367.9207
220 -231.545111 0.184E-03 0.556299 0.136E-02 0.016082 0.269E-04 370.2194
226 -231.545114 0.179E-03 0.556295 0.132E-02 0.016083 0.263E-04 372.4553
227 -231.545126 0.179E-03 0.556344 0.132E-02 0.016085 0.263E-04 374.2284
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.608107329903928E-002
-------
.. >>>>> [ RES MEM : 9.767155 GB ] [ VIRT MEM : 19.751259 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1538.534153 s ] [ CPU TIME: 90025.480311 s ] <<<<< ..
* Number of generators 327680
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 9.767155 GB ] [ VIRT MEM : 19.751259 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1538.540540 s ] [ CPU TIME: 90025.486591 s ] <<<<< ..
* Number of selectors 327680
* pt2_n_tasks_max 33
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8901852026763427
Summary at N_det = 327680
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.45344239
# PT2 -0.09165233 0.00018077
# rPT2 -0.09020179 0.00017791
#
# E+PT2 -231.54509473 0.00018077
# E+rPT2 -231.54364419 0.00017791
# ============ =============================
N_det = 327680
N_states = 1
* State 1
< S^2 > = 4.870799472787410E-003
E = -231.453442393884
Variance = 0.556112910676321 +/- 1.333027512654775E-003
PT norm = 0.126811171822672 +/- 1.048149219007580E-004
PT2 = -9.165233324326166E-002 +/- 1.807741660555530E-004
rPT2 = -9.020179162050761E-002 +/- 1.779131319399648E-004
E+PT2 = -231.545094727127 +/- 1.807741660555530E-004
E+rPT2 = -231.543644185504 +/- 1.779131319399648E-004
-----
Energy components
=================
State 1
---------
Vnn = 203.879818464995
Ven = -945.342321407170
Vee = 278.698712361092
Vecp = 0.000000000000000E+000
T = 231.310348187200
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1020 -231.57992796
-0.1163 -231.57545079
-0.1321 -231.57823025
-0.1540 -231.57787651
-0.1830 -231.57653923
-0.2173 -231.57550957
-0.2568 -231.57452385
=========== ===================
* Number of unique alpha determinants 80995
* Number of unique beta determinants 80997
.. >>>>> [ RES MEM : 6.265621 GB ] [ VIRT MEM : 15.603146 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1665.797097 s ] [ CPU TIME: 90440.684749 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) 1.343260221183300
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -231.4534423939 0.004871 0.290E-02
1 -231.4678187281 0.004595 0.270E-03
2 -231.4680983460 0.004642 0.166E-04
3 -231.4681410453 0.004700 0.204E-05
4 -231.4681476972 0.004725 0.373E-06
5 -231.4681489099 0.004735 0.558E-07
6 -231.4681490997 0.004740 0.799E-08
7 -231.4681491253 0.004743 0.109E-08
8 -231.4681491288 0.004743 0.157E-09
9 -231.4681491293 0.004744 0.257E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 6.880154 GB ] [ VIRT MEM : 16.364834 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2894.412020 s ] [ CPU TIME: 92309.928697 s ] <<<<< ..
.. >>>>> [ RES MEM : 6.245354 GB ] [ VIRT MEM : 15.582108 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2894.472487 s ] [ CPU TIME: 92317.665377 s ] <<<<< ..
* Energy of state 1 -231.4681491293368
* S^2 of state 1 0.4743745009659711E-02
* Saved determinants 655360
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 6.230797 GB ] [ VIRT MEM : 15.578197 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2902.981175 s ] [ CPU TIME: 92531.127129 s ] <<<<< ..
* Number of generators 655360
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 6.226871 GB ] [ VIRT MEM : 15.560455 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2903.416046 s ] [ CPU TIME: 92581.881633 s ] <<<<< ..
* Number of selectors 655360
* pt2_n_tasks_max 66
* PT2 Energy denominator -231.4681491293368
.. >>>>> [ RES MEM : 6.290482 GB ] [ VIRT MEM : 15.624554 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2903.617811 s ] [ CPU TIME: 92607.707158 s ] <<<<< ..
* Number of generators 655360
* Number of comb teeth 100
.. >>>>> [ RES MEM : 6.290482 GB ] [ VIRT MEM : 15.624554 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2903.626914 s ] [ CPU TIME: 92608.871004 s ] <<<<< ..
* Number of selectors 655360
* pt2_n_tasks_max 66
* Number of tasks 732214
* Number of fragmented tasks 8336
* Number of threads for PT2 128
* Memory (Gb) 12.58823388516903
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -231.546373 0.373E-02 0.488257 0.293E-01 0.013288 0.522E-03 138.7702
4 -231.546764 0.255E-02 0.491002 0.198E-01 0.013362 0.361E-03 161.5151
5 -231.547272 0.200E-02 0.492725 0.147E-01 0.013479 0.307E-03 179.1572
6 -231.547613 0.165E-02 0.497263 0.128E-01 0.013479 0.247E-03 199.4443
7 -231.548240 0.153E-02 0.500246 0.112E-01 0.013607 0.249E-03 211.6232
8 -231.548904 0.148E-02 0.505145 0.109E-01 0.013696 0.230E-03 230.0477
9 -231.548780 0.131E-02 0.503425 0.958E-02 0.013696 0.206E-03 245.4405
10 -231.548604 0.118E-02 0.501764 0.870E-02 0.013678 0.184E-03 249.4282
11 -231.548507 0.108E-02 0.499961 0.809E-02 0.013690 0.170E-03 254.2730
12 -231.548851 0.105E-02 0.503489 0.821E-02 0.013715 0.157E-03 264.2003
13 -231.548372 0.107E-02 0.500237 0.805E-02 0.013643 0.162E-03 268.5583
14 -231.547978 0.106E-02 0.498023 0.773E-02 0.013574 0.164E-03 277.4085
15 -231.547975 0.985E-03 0.498845 0.723E-02 0.013556 0.154E-03 284.9826
16 -231.547948 0.916E-03 0.498383 0.664E-02 0.013559 0.143E-03 286.0075
17 -231.547849 0.866E-03 0.497930 0.620E-02 0.013537 0.136E-03 289.6371
18 -231.547998 0.832E-03 0.498646 0.589E-02 0.013568 0.132E-03 295.5955
19 -231.548198 0.812E-03 0.500237 0.580E-02 0.013597 0.128E-03 306.1139
20 -231.548166 0.770E-03 0.499741 0.553E-02 0.013598 0.121E-03 315.7002
21 -231.548281 0.741E-03 0.500383 0.530E-02 0.013619 0.117E-03 317.8781
22 -231.548316 0.703E-03 0.500402 0.508E-02 0.013627 0.110E-03 321.6158
23 -231.548349 0.672E-03 0.500815 0.487E-02 0.013627 0.106E-03 325.9159
24 -231.548242 0.649E-03 0.499725 0.477E-02 0.013621 0.998E-04 331.5456
25 -231.548271 0.623E-03 0.500038 0.458E-02 0.013623 0.957E-04 335.8917
26 -231.548234 0.599E-03 0.499690 0.442E-02 0.013619 0.920E-04 338.3054
27 -231.548211 0.575E-03 0.499389 0.426E-02 0.013620 0.876E-04 349.6115
28 -231.548211 0.554E-03 0.499410 0.410E-02 0.013620 0.844E-04 356.8965
29 -231.548072 0.534E-03 0.498332 0.392E-02 0.013601 0.819E-04 363.6776
30 -231.548228 0.539E-03 0.499185 0.388E-02 0.013629 0.839E-04 372.1498
31 -231.548367 0.546E-03 0.500591 0.400E-02 0.013642 0.837E-04 375.2604
32 -231.548441 0.533E-03 0.501058 0.391E-02 0.013654 0.817E-04 382.0576
33 -231.548476 0.517E-03 0.501248 0.379E-02 0.013661 0.795E-04 384.9790
34 -231.548449 0.502E-03 0.501171 0.368E-02 0.013653 0.774E-04 392.4832
35 -231.548634 0.516E-03 0.502314 0.371E-02 0.013686 0.810E-04 395.7170
36 -231.548615 0.502E-03 0.502359 0.361E-02 0.013681 0.788E-04 400.2528
37 -231.548754 0.507E-03 0.503551 0.371E-02 0.013697 0.784E-04 402.2410
38 -231.548710 0.499E-03 0.503117 0.366E-02 0.013693 0.765E-04 404.2960
39 -231.548803 0.495E-03 0.503668 0.361E-02 0.013708 0.761E-04 408.1954
40 -231.548835 0.483E-03 0.503703 0.352E-02 0.013717 0.747E-04 411.8875
41 -231.548927 0.483E-03 0.504516 0.352E-02 0.013727 0.742E-04 418.5148
42 -231.548951 0.472E-03 0.504614 0.344E-02 0.013731 0.725E-04 424.8935
43 -231.549080 0.479E-03 0.505556 0.349E-02 0.013749 0.731E-04 428.8186
44 -231.549123 0.468E-03 0.505656 0.342E-02 0.013760 0.710E-04 430.6206
45 -231.549075 0.459E-03 0.505314 0.336E-02 0.013753 0.698E-04 433.8478
47 -231.548978 0.448E-03 0.504907 0.325E-02 0.013730 0.684E-04 438.8788
48 -231.548986 0.441E-03 0.504939 0.323E-02 0.013730 0.668E-04 441.6783
49 -231.549028 0.434E-03 0.505368 0.320E-02 0.013734 0.655E-04 445.5308
50 -231.548931 0.436E-03 0.504719 0.322E-02 0.013718 0.654E-04 449.2597
51 -231.548959 0.428E-03 0.504843 0.316E-02 0.013723 0.644E-04 451.8870
52 -231.549012 0.423E-03 0.505261 0.313E-02 0.013730 0.634E-04 456.3154
53 -231.548921 0.410E-03 0.504448 0.302E-02 0.013721 0.617E-04 457.4272
54 -231.548998 0.409E-03 0.505057 0.303E-02 0.013731 0.614E-04 461.7102
55 -231.549018 0.402E-03 0.505258 0.298E-02 0.013733 0.603E-04 466.3948
58 -231.548935 0.384E-03 0.504628 0.287E-02 0.013723 0.571E-04 468.8797
60 -231.548923 0.371E-03 0.504370 0.278E-02 0.013724 0.553E-04 471.2183
61 -231.548865 0.367E-03 0.503810 0.275E-02 0.013721 0.548E-04 473.3428
62 -231.548930 0.367E-03 0.504355 0.276E-02 0.013729 0.545E-04 476.3712
63 -231.548923 0.361E-03 0.504291 0.271E-02 0.013728 0.536E-04 480.2471
65 -231.548913 0.352E-03 0.504344 0.265E-02 0.013723 0.524E-04 481.5004
67 -231.548953 0.343E-03 0.504384 0.257E-02 0.013734 0.514E-04 484.0483
68 -231.549032 0.347E-03 0.504858 0.258E-02 0.013747 0.522E-04 487.1635
69 -231.549062 0.344E-03 0.505055 0.255E-02 0.013752 0.517E-04 490.8077
71 -231.549167 0.357E-03 0.505703 0.262E-02 0.013768 0.539E-04 494.7655
73 -231.549109 0.352E-03 0.505302 0.258E-02 0.013760 0.529E-04 496.0038
74 -231.549212 0.362E-03 0.506102 0.267E-02 0.013773 0.540E-04 500.4455
75 -231.549205 0.358E-03 0.506006 0.263E-02 0.013774 0.533E-04 501.9456
76 -231.549252 0.356E-03 0.506293 0.262E-02 0.013782 0.532E-04 503.4550
77 -231.549309 0.356E-03 0.506709 0.261E-02 0.013790 0.531E-04 507.4949
78 -231.549315 0.351E-03 0.506786 0.258E-02 0.013790 0.524E-04 512.0296
80 -231.549286 0.345E-03 0.506632 0.255E-02 0.013784 0.510E-04 514.9366
81 -231.549251 0.342E-03 0.506315 0.254E-02 0.013780 0.505E-04 516.9550
82 -231.549263 0.338E-03 0.506368 0.250E-02 0.013782 0.499E-04 519.9800
84 -231.549344 0.335E-03 0.507059 0.250E-02 0.013792 0.493E-04 523.0889
85 -231.549386 0.334E-03 0.507382 0.249E-02 0.013798 0.490E-04 524.2067
86 -231.549419 0.331E-03 0.507616 0.245E-02 0.013802 0.487E-04 527.9279
87 -231.549377 0.329E-03 0.507290 0.245E-02 0.013797 0.485E-04 530.7453
89 -231.549392 0.322E-03 0.507456 0.240E-02 0.013797 0.474E-04 533.5543
91 -231.549380 0.316E-03 0.507381 0.235E-02 0.013796 0.466E-04 537.6894
92 -231.549355 0.314E-03 0.507209 0.233E-02 0.013792 0.462E-04 540.5199
93 -231.549342 0.311E-03 0.507105 0.231E-02 0.013790 0.458E-04 544.1200
96 -231.549455 0.308E-03 0.508056 0.229E-02 0.013803 0.452E-04 547.4773
97 -231.549452 0.305E-03 0.508040 0.227E-02 0.013802 0.447E-04 549.6592
98 -231.549448 0.302E-03 0.507998 0.224E-02 0.013802 0.443E-04 550.8868
100 -231.549396 0.297E-03 0.507523 0.220E-02 0.013797 0.438E-04 554.9456
103 -231.549389 0.294E-03 0.507482 0.218E-02 0.013795 0.433E-04 559.0280
104 -231.549388 0.292E-03 0.507432 0.216E-02 0.013796 0.429E-04 566.8502
109 -231.549391 0.280E-03 0.507329 0.207E-02 0.013800 0.416E-04 568.3160
110 -231.549398 0.281E-03 0.507408 0.209E-02 0.013800 0.414E-04 571.4497
111 -231.549386 0.278E-03 0.507381 0.207E-02 0.013797 0.411E-04 573.2571
112 -231.549400 0.276E-03 0.507540 0.205E-02 0.013798 0.408E-04 575.1143
113 -231.549410 0.274E-03 0.507582 0.204E-02 0.013800 0.405E-04 577.5203
114 -231.549460 0.276E-03 0.507991 0.206E-02 0.013806 0.405E-04 579.9209
115 -231.549492 0.276E-03 0.508242 0.206E-02 0.013810 0.404E-04 581.9861
117 -231.549492 0.272E-03 0.508211 0.203E-02 0.013811 0.397E-04 583.3394
118 -231.549438 0.275E-03 0.507827 0.205E-02 0.013803 0.402E-04 586.3080
120 -231.549495 0.272E-03 0.508294 0.204E-02 0.013810 0.396E-04 589.1896
122 -231.549458 0.269E-03 0.508004 0.201E-02 0.013805 0.392E-04 591.6899
123 -231.549420 0.269E-03 0.507699 0.202E-02 0.013801 0.391E-04 596.0093
124 -231.549426 0.267E-03 0.507755 0.200E-02 0.013801 0.388E-04 598.9753
125 -231.549415 0.265E-03 0.507739 0.199E-02 0.013798 0.386E-04 601.1644
126 -231.549429 0.264E-03 0.507888 0.198E-02 0.013799 0.383E-04 603.8312
127 -231.549434 0.261E-03 0.507971 0.196E-02 0.013799 0.380E-04 605.4503
128 -231.549433 0.257E-03 0.507884 0.192E-02 0.013801 0.377E-04 609.8280
129 -231.549425 0.256E-03 0.507797 0.190E-02 0.013800 0.374E-04 611.1266
132 -231.549431 0.251E-03 0.507771 0.186E-02 0.013803 0.369E-04 612.4215
134 -231.549442 0.248E-03 0.507824 0.184E-02 0.013805 0.365E-04 615.2163
135 -231.549410 0.248E-03 0.507596 0.184E-02 0.013800 0.366E-04 616.5209
136 -231.549385 0.248E-03 0.507409 0.183E-02 0.013797 0.365E-04 619.6398
137 -231.549387 0.247E-03 0.507486 0.183E-02 0.013795 0.364E-04 623.1693
138 -231.549384 0.245E-03 0.507499 0.182E-02 0.013794 0.361E-04 624.9155
139 -231.549382 0.244E-03 0.507470 0.181E-02 0.013795 0.358E-04 626.2906
141 -231.549343 0.242E-03 0.507169 0.179E-02 0.013789 0.356E-04 627.7448
142 -231.549306 0.243E-03 0.506865 0.181E-02 0.013785 0.356E-04 630.6649
143 -231.549301 0.241E-03 0.506858 0.179E-02 0.013783 0.354E-04 633.3583
144 -231.549317 0.240E-03 0.506981 0.179E-02 0.013786 0.352E-04 634.7134
146 -231.549321 0.236E-03 0.507038 0.176E-02 0.013785 0.345E-04 637.6788
147 -231.549292 0.236E-03 0.506839 0.176E-02 0.013781 0.345E-04 639.5023
148 -231.549289 0.234E-03 0.506808 0.175E-02 0.013781 0.343E-04 644.4385
151 -231.549285 0.232E-03 0.506838 0.173E-02 0.013779 0.340E-04 647.2820
152 -231.549287 0.231E-03 0.506770 0.172E-02 0.013781 0.338E-04 650.7428
153 -231.549283 0.226E-03 0.506597 0.168E-02 0.013783 0.333E-04 653.0261
154 -231.549268 0.225E-03 0.506466 0.168E-02 0.013782 0.331E-04 656.0903
155 -231.549274 0.224E-03 0.506505 0.167E-02 0.013782 0.329E-04 658.0740
156 -231.549292 0.223E-03 0.506644 0.166E-02 0.013785 0.328E-04 659.7148
157 -231.549346 0.228E-03 0.507106 0.172E-02 0.013791 0.331E-04 661.8503
158 -231.549335 0.227E-03 0.507044 0.171E-02 0.013789 0.330E-04 662.9374
159 -231.549328 0.226E-03 0.506987 0.170E-02 0.013788 0.328E-04 664.9726
160 -231.549279 0.224E-03 0.506544 0.168E-02 0.013783 0.326E-04 667.6801
161 -231.549260 0.223E-03 0.506424 0.168E-02 0.013780 0.326E-04 670.2314
163 -231.549215 0.223E-03 0.506060 0.168E-02 0.013774 0.324E-04 672.0940
165 -231.549194 0.221E-03 0.505964 0.167E-02 0.013770 0.322E-04 674.6965
168 -231.549158 0.219E-03 0.505685 0.164E-02 0.013765 0.318E-04 677.4049
169 -231.549177 0.218E-03 0.505857 0.164E-02 0.013767 0.317E-04 681.8435
171 -231.549195 0.215E-03 0.506076 0.162E-02 0.013768 0.312E-04 684.6346
172 -231.549218 0.215E-03 0.506252 0.162E-02 0.013771 0.312E-04 687.9918
174 -231.549209 0.213E-03 0.506187 0.160E-02 0.013769 0.309E-04 690.7651
175 -231.549185 0.213E-03 0.505971 0.161E-02 0.013767 0.308E-04 693.1443
176 -231.549167 0.212E-03 0.505850 0.160E-02 0.013764 0.308E-04 694.6121
177 -231.549186 0.211E-03 0.506022 0.159E-02 0.013766 0.306E-04 696.6301
179 -231.549185 0.208E-03 0.505996 0.157E-02 0.013766 0.302E-04 698.4557
181 -231.549191 0.206E-03 0.506043 0.155E-02 0.013767 0.299E-04 701.2624
182 -231.549226 0.208E-03 0.506311 0.157E-02 0.013772 0.302E-04 703.9899
186 -231.549260 0.212E-03 0.506606 0.160E-02 0.013776 0.305E-04 707.9480
188 -231.549273 0.209E-03 0.506685 0.158E-02 0.013779 0.303E-04 709.1604
189 -231.549295 0.209E-03 0.506768 0.157E-02 0.013783 0.305E-04 710.6250
190 -231.549287 0.208E-03 0.506704 0.156E-02 0.013782 0.303E-04 712.2229
191 -231.549267 0.208E-03 0.506566 0.156E-02 0.013779 0.303E-04 715.1807
192 -231.549247 0.208E-03 0.506427 0.156E-02 0.013776 0.303E-04 716.5451
193 -231.549248 0.207E-03 0.506427 0.155E-02 0.013776 0.301E-04 717.9546
194 -231.549217 0.208E-03 0.506208 0.156E-02 0.013772 0.303E-04 720.3487
195 -231.549196 0.208E-03 0.506083 0.156E-02 0.013768 0.304E-04 721.4492
197 -231.549183 0.207E-03 0.505950 0.155E-02 0.013767 0.301E-04 723.4629
198 -231.549179 0.205E-03 0.505948 0.153E-02 0.013766 0.301E-04 725.4269
201 -231.549185 0.204E-03 0.506027 0.152E-02 0.013766 0.298E-04 727.3347
203 -231.549139 0.204E-03 0.505676 0.153E-02 0.013760 0.298E-04 731.5345
205 -231.549120 0.203E-03 0.505497 0.152E-02 0.013757 0.296E-04 734.8996
208 -231.549130 0.201E-03 0.505580 0.150E-02 0.013759 0.293E-04 738.2143
213 -231.549104 0.201E-03 0.505378 0.150E-02 0.013755 0.292E-04 739.5829
215 -231.549070 0.200E-03 0.505135 0.150E-02 0.013750 0.291E-04 741.5035
216 -231.549072 0.199E-03 0.505176 0.149E-02 0.013750 0.290E-04 743.9035
217 -231.549102 0.201E-03 0.505391 0.150E-02 0.013754 0.292E-04 745.7423
218 -231.549098 0.200E-03 0.505375 0.149E-02 0.013753 0.291E-04 748.1279
221 -231.549104 0.199E-03 0.505441 0.148E-02 0.013754 0.290E-04 754.6015
226 -231.549128 0.195E-03 0.505643 0.145E-02 0.013757 0.286E-04 757.2690
228 -231.549141 0.194E-03 0.505764 0.144E-02 0.013758 0.284E-04 763.2703
231 -231.549142 0.192E-03 0.505775 0.142E-02 0.013758 0.281E-04 764.8561
232 -231.549159 0.192E-03 0.505857 0.142E-02 0.013761 0.281E-04 766.8214
234 -231.549172 0.191E-03 0.505978 0.142E-02 0.013762 0.280E-04 768.5280
235 -231.549155 0.191E-03 0.505849 0.142E-02 0.013760 0.280E-04 769.8346
237 -231.549152 0.190E-03 0.505769 0.141E-02 0.013761 0.278E-04 771.3177
241 -231.549158 0.187E-03 0.505772 0.139E-02 0.013762 0.274E-04 773.4891
242 -231.549144 0.187E-03 0.505662 0.138E-02 0.013760 0.274E-04 775.5616
244 -231.549112 0.187E-03 0.505478 0.138E-02 0.013755 0.274E-04 777.7229
245 -231.549112 0.184E-03 0.505499 0.137E-02 0.013754 0.268E-04 779.2601
248 -231.549103 0.182E-03 0.505437 0.135E-02 0.013753 0.265E-04 782.2387
251 -231.549112 0.180E-03 0.505540 0.134E-02 0.013753 0.263E-04 786.2295
254 -231.549091 0.179E-03 0.505406 0.133E-02 0.013750 0.261E-04 788.5198
255 -231.549090 0.178E-03 0.505405 0.132E-02 0.013750 0.260E-04 789.9446
257 -231.549073 0.178E-03 0.505293 0.132E-02 0.013747 0.260E-04 793.3215
258 -231.549059 0.177E-03 0.505180 0.132E-02 0.013745 0.260E-04 794.7923
260 -231.549047 0.176E-03 0.505085 0.131E-02 0.013743 0.258E-04 797.6241
263 -231.549074 0.176E-03 0.505217 0.131E-02 0.013749 0.258E-04 800.4248
264 -231.549073 0.175E-03 0.505207 0.130E-02 0.013749 0.257E-04 802.0716
266 -231.549061 0.174E-03 0.505097 0.130E-02 0.013747 0.255E-04 804.9998
267 -231.549078 0.175E-03 0.505245 0.130E-02 0.013749 0.255E-04 807.0748
269 -231.549078 0.173E-03 0.505234 0.129E-02 0.013750 0.253E-04 808.1013
270 -231.549100 0.174E-03 0.505405 0.130E-02 0.013753 0.254E-04 809.1854
271 -231.549091 0.174E-03 0.505323 0.130E-02 0.013752 0.253E-04 810.9952
272 -231.549095 0.173E-03 0.505355 0.129E-02 0.013752 0.252E-04 813.0063
275 -231.549093 0.172E-03 0.505338 0.128E-02 0.013752 0.250E-04 814.7845
276 -231.549099 0.171E-03 0.505378 0.128E-02 0.013753 0.249E-04 820.7153
284 -231.549103 0.168E-03 0.505437 0.126E-02 0.013753 0.245E-04 823.1780
285 -231.549098 0.167E-03 0.505384 0.125E-02 0.013753 0.244E-04 825.0699
289 -231.549114 0.167E-03 0.505579 0.126E-02 0.013754 0.244E-04 826.9524
290 -231.549099 0.168E-03 0.505501 0.126E-02 0.013751 0.244E-04 828.5482
292 -231.549105 0.166E-03 0.505540 0.125E-02 0.013752 0.243E-04 830.3868
293 -231.549114 0.165E-03 0.505671 0.123E-02 0.013752 0.242E-04 832.2477
294 -231.549113 0.164E-03 0.505652 0.123E-02 0.013751 0.241E-04 833.5850
296 -231.549113 0.164E-03 0.505646 0.122E-02 0.013752 0.240E-04 834.6372
297 -231.549113 0.163E-03 0.505647 0.122E-02 0.013752 0.239E-04 835.7424
298 -231.549101 0.163E-03 0.505559 0.122E-02 0.013750 0.239E-04 837.7992
299 -231.549118 0.164E-03 0.505659 0.122E-02 0.013753 0.240E-04 839.2168
302 -231.549110 0.164E-03 0.505602 0.122E-02 0.013752 0.241E-04 840.5485
303 -231.549107 0.164E-03 0.505571 0.122E-02 0.013751 0.240E-04 842.1630
305 -231.549122 0.163E-03 0.505723 0.122E-02 0.013753 0.239E-04 844.6383
307 -231.549146 0.163E-03 0.505924 0.122E-02 0.013756 0.238E-04 846.6421
310 -231.549168 0.162E-03 0.506131 0.121E-02 0.013758 0.236E-04 849.5630
311 -231.549173 0.161E-03 0.506188 0.121E-02 0.013758 0.235E-04 851.7697
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.376164493832465E-002
-------
.. >>>>> [ RES MEM : 5.436302 GB ] [ VIRT MEM : 14.806690 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3759.056465 s ] [ CPU TIME: 200863.849056 s ] <<<<< ..
* Number of generators 655360
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.436302 GB ] [ VIRT MEM : 14.806690 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3759.068617 s ] [ CPU TIME: 200863.861121 s ] <<<<< ..
* Number of selectors 655360
* pt2_n_tasks_max 66
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9031926256354311
Summary at N_det = 655360
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.46814913
# PT2 -0.08104887 0.00016086
# rPT2 -0.07994864 0.00015868
#
# E+PT2 -231.54919800 0.00016086
# E+rPT2 -231.54809777 0.00015868
# ============ =============================
N_det = 655360
N_states = 1
* State 1
< S^2 > = 4.743745009659711E-003
E = -231.468149129337
Variance = 0.506367179971027 +/- 1.203306600847648E-003
PT norm = 0.117310037670801 +/- 9.993855238841874E-005
PT2 = -8.104886926286106E-002 +/- 1.608621081703750E-004
rPT2 = -7.994864440525556E-002 +/- 1.586784319307736E-004
E+PT2 = -231.549197998600 +/- 1.608621081703750E-004
E+rPT2 = -231.548097773742 +/- 1.586784319307736E-004
-----
Energy components
=================
State 1
---------
Vnn = 203.879818464995
Ven = -945.338306861039
Vee = 278.660538353534
Vecp = 0.000000000000000E+000
T = 231.329800913174
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0902 -231.58282451
-0.1020 -231.58136104
-0.1163 -231.57800298
-0.1321 -231.57903092
-0.1540 -231.57851304
-0.1830 -231.57727977
-0.2173 -231.57625255
=========== ===================
* Number of unique alpha determinants 138558
* Number of unique beta determinants 138524
.. >>>>> [ RES MEM : 5.374916 GB ] [ VIRT MEM : 14.757481 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4091.752338 s ] [ CPU TIME: 201513.924083 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) 2.563362862914801
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -231.4681491293 0.004744 0.251E-02
1 -231.4812127128 0.004589 0.193E-03
2 -231.4814465132 0.004628 0.139E-04
3 -231.4814827708 0.004680 0.218E-05
4 -231.4814897339 0.004709 0.427E-06
5 -231.4814911642 0.004718 0.720E-07
6 -231.4814914203 0.004723 0.120E-07
7 -231.4814914603 0.004726 0.175E-08
8 -231.4814914661 0.004727 0.299E-09
9 -231.4814914671 0.004728 0.581E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 6.799145 GB ] [ VIRT MEM : 16.465530 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7439.694762 s ] [ CPU TIME: 205965.730097 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.529579 GB ] [ VIRT MEM : 14.901554 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7439.807039 s ] [ CPU TIME: 205980.099999 s ] <<<<< ..
* Energy of state 1 -231.4814914671274
* S^2 of state 1 0.4727990139167347E-02
* Saved determinants 1310720
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 5.512489 GB ] [ VIRT MEM : 14.900566 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7448.753285 s ] [ CPU TIME: 206114.941914 s ] <<<<< ..
* Number of generators 1310716
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.172585 GB ] [ VIRT MEM : 14.553658 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7449.494368 s ] [ CPU TIME: 206193.949664 s ] <<<<< ..
* Number of selectors 1310716
* pt2_n_tasks_max 132
* PT2 Energy denominator -231.4814914671274
.. >>>>> [ RES MEM : 5.360130 GB ] [ VIRT MEM : 14.741844 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7449.962822 s ] [ CPU TIME: 206248.604190 s ] <<<<< ..
* Number of generators 1310716
* Number of comb teeth 100
.. >>>>> [ RES MEM : 5.360130 GB ] [ VIRT MEM : 14.741844 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7449.978772 s ] [ CPU TIME: 206248.620016 s ] <<<<< ..
* Number of selectors 1310716
* pt2_n_tasks_max 132
* Number of tasks 1440856
* Number of fragmented tasks 9142
* Number of threads for PT2 128
* Memory (Gb) 25.16407067075372
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -231.554366 0.296E-02 0.470773 0.189E-01 0.011942 0.486E-03 360.0682
4 -231.553776 0.209E-02 0.466787 0.134E-01 0.011843 0.344E-03 426.8816
5 -231.554395 0.171E-02 0.470806 0.112E-01 0.011942 0.275E-03 481.0638
6 -231.553313 0.179E-02 0.463950 0.115E-01 0.011765 0.289E-03 540.7673
7 -231.553196 0.150E-02 0.462244 0.981E-02 0.011765 0.242E-03 580.7047
8 -231.553310 0.130E-02 0.461828 0.849E-02 0.011804 0.212E-03 632.9338
9 -231.553630 0.119E-02 0.463617 0.766E-02 0.011869 0.197E-03 678.3936
10 -231.554341 0.129E-02 0.468248 0.835E-02 0.011979 0.209E-03 688.5728
11 -231.553979 0.122E-02 0.464465 0.844E-02 0.011952 0.191E-03 698.7072
12 -231.553513 0.121E-02 0.460995 0.856E-02 0.011886 0.186E-03 720.2078
13 -231.553725 0.113E-02 0.462323 0.797E-02 0.011923 0.174E-03 731.7943
14 -231.553639 0.104E-02 0.462119 0.733E-02 0.011899 0.160E-03 753.4487
15 -231.553344 0.102E-02 0.459507 0.737E-02 0.011868 0.153E-03 772.6691
16 -231.553453 0.958E-03 0.460530 0.696E-02 0.011882 0.144E-03 775.4695
17 -231.553224 0.925E-03 0.459344 0.662E-02 0.011839 0.140E-03 783.9209
18 -231.553010 0.889E-03 0.458381 0.625E-02 0.011792 0.140E-03 796.4489
19 -231.553217 0.867E-03 0.460209 0.619E-02 0.011812 0.133E-03 827.9271
20 -231.553220 0.818E-03 0.460090 0.586E-02 0.011817 0.125E-03 857.6106
21 -231.553159 0.780E-03 0.459995 0.557E-02 0.011799 0.120E-03 863.2817
22 -231.552850 0.808E-03 0.458000 0.568E-02 0.011748 0.126E-03 873.5693
23 -231.552916 0.774E-03 0.458313 0.541E-02 0.011760 0.121E-03 882.4921
24 -231.552737 0.762E-03 0.456729 0.542E-02 0.011741 0.118E-03 895.2672
25 -231.552681 0.733E-03 0.456264 0.522E-02 0.011734 0.113E-03 904.4075
26 -231.552737 0.704E-03 0.456643 0.501E-02 0.011744 0.109E-03 912.1981
27 -231.552692 0.678E-03 0.456248 0.483E-02 0.011741 0.105E-03 938.6772
28 -231.552924 0.694E-03 0.458395 0.513E-02 0.011765 0.104E-03 958.5470
29 -231.552924 0.673E-03 0.458765 0.498E-02 0.011759 0.101E-03 973.0220
30 -231.552987 0.653E-03 0.458948 0.482E-02 0.011775 0.987E-04 995.4897
31 -231.553226 0.678E-03 0.460413 0.494E-02 0.011816 0.103E-03 1003.7464
32 -231.553138 0.663E-03 0.459727 0.483E-02 0.011804 0.100E-03 1018.2744
33 -231.553231 0.642E-03 0.460417 0.470E-02 0.011816 0.967E-04 1027.9587
34 -231.553122 0.634E-03 0.459399 0.469E-02 0.011805 0.943E-04 1044.4703
35 -231.553247 0.628E-03 0.460604 0.471E-02 0.011817 0.924E-04 1053.8897
36 -231.553231 0.615E-03 0.460483 0.459E-02 0.011815 0.905E-04 1062.7703
37 -231.553147 0.604E-03 0.459746 0.452E-02 0.011807 0.884E-04 1071.2442
38 -231.553141 0.588E-03 0.459815 0.440E-02 0.011804 0.860E-04 1077.0777
39 -231.553253 0.584E-03 0.460596 0.436E-02 0.011821 0.859E-04 1085.4326
40 -231.553214 0.571E-03 0.460148 0.427E-02 0.011820 0.837E-04 1092.8789
41 -231.553161 0.559E-03 0.459934 0.417E-02 0.011807 0.826E-04 1102.7484
42 -231.553180 0.546E-03 0.459998 0.407E-02 0.011812 0.807E-04 1114.7125
43 -231.553028 0.553E-03 0.459021 0.410E-02 0.011787 0.815E-04 1124.5965
44 -231.553168 0.558E-03 0.460059 0.414E-02 0.011806 0.819E-04 1128.0280
45 -231.553082 0.552E-03 0.459628 0.407E-02 0.011789 0.818E-04 1135.8842
46 -231.553233 0.561E-03 0.460441 0.411E-02 0.011819 0.833E-04 1137.3119
47 -231.553235 0.549E-03 0.460434 0.403E-02 0.011820 0.815E-04 1148.1766
48 -231.553289 0.540E-03 0.460737 0.395E-02 0.011829 0.804E-04 1154.5510
49 -231.553280 0.525E-03 0.460945 0.383E-02 0.011821 0.783E-04 1159.7014
50 -231.553198 0.521E-03 0.460239 0.382E-02 0.011811 0.774E-04 1169.8307
51 -231.553273 0.514E-03 0.460677 0.379E-02 0.011824 0.756E-04 1174.4828
52 -231.553169 0.515E-03 0.459920 0.379E-02 0.011809 0.758E-04 1183.1129
53 -231.553060 0.517E-03 0.459223 0.379E-02 0.011790 0.766E-04 1184.8960
54 -231.553111 0.507E-03 0.459578 0.373E-02 0.011797 0.747E-04 1192.0133
55 -231.553103 0.498E-03 0.459563 0.366E-02 0.011795 0.734E-04 1199.3414
56 -231.553131 0.490E-03 0.459711 0.360E-02 0.011800 0.722E-04 1203.5960
58 -231.553051 0.476E-03 0.459048 0.350E-02 0.011791 0.701E-04 1210.9221
60 -231.552890 0.478E-03 0.458087 0.349E-02 0.011764 0.709E-04 1216.7777
61 -231.552828 0.474E-03 0.457643 0.346E-02 0.011755 0.703E-04 1221.4313
62 -231.552834 0.466E-03 0.457685 0.340E-02 0.011756 0.691E-04 1227.1369
63 -231.552801 0.460E-03 0.457285 0.337E-02 0.011755 0.680E-04 1236.1247
65 -231.552899 0.471E-03 0.458204 0.349E-02 0.011765 0.687E-04 1239.5537
67 -231.552923 0.458E-03 0.458248 0.339E-02 0.011771 0.669E-04 1245.1600
68 -231.552934 0.451E-03 0.458427 0.335E-02 0.011772 0.659E-04 1254.5204
69 -231.552952 0.445E-03 0.458513 0.330E-02 0.011775 0.650E-04 1260.3447
71 -231.553005 0.437E-03 0.458833 0.325E-02 0.011784 0.636E-04 1267.8940
73 -231.553048 0.427E-03 0.459121 0.317E-02 0.011791 0.623E-04 1272.6826
74 -231.552997 0.424E-03 0.458841 0.314E-02 0.011782 0.621E-04 1280.9202
75 -231.552962 0.420E-03 0.458619 0.310E-02 0.011776 0.615E-04 1284.7512
76 -231.552882 0.422E-03 0.458018 0.312E-02 0.011765 0.618E-04 1288.8122
77 -231.552910 0.418E-03 0.458224 0.309E-02 0.011769 0.611E-04 1295.5778
78 -231.552866 0.415E-03 0.457845 0.307E-02 0.011763 0.605E-04 1301.1175
79 -231.552804 0.406E-03 0.457458 0.302E-02 0.011753 0.587E-04 1303.0417
80 -231.552762 0.403E-03 0.457142 0.300E-02 0.011747 0.583E-04 1311.9611
81 -231.552781 0.398E-03 0.457188 0.297E-02 0.011752 0.577E-04 1315.9759
82 -231.552831 0.397E-03 0.457687 0.297E-02 0.011756 0.572E-04 1322.1709
84 -231.552811 0.389E-03 0.457399 0.293E-02 0.011756 0.559E-04 1333.9864
86 -231.552743 0.383E-03 0.456954 0.288E-02 0.011746 0.551E-04 1340.1838
87 -231.552737 0.380E-03 0.456813 0.286E-02 0.011747 0.546E-04 1347.8391
89 -231.552706 0.373E-03 0.456544 0.281E-02 0.011744 0.535E-04 1352.8445
90 -231.552700 0.369E-03 0.456497 0.278E-02 0.011743 0.529E-04 1355.5474
91 -231.552659 0.367E-03 0.456208 0.276E-02 0.011737 0.527E-04 1365.1694
92 -231.552726 0.369E-03 0.456740 0.278E-02 0.011746 0.529E-04 1368.8248
93 -231.552740 0.365E-03 0.456747 0.275E-02 0.011750 0.525E-04 1372.8514
94 -231.552676 0.367E-03 0.456317 0.276E-02 0.011740 0.529E-04 1374.8279
95 -231.552644 0.366E-03 0.456151 0.274E-02 0.011735 0.528E-04 1377.8471
96 -231.552654 0.362E-03 0.456334 0.272E-02 0.011735 0.523E-04 1383.9966
97 -231.552675 0.359E-03 0.456449 0.269E-02 0.011738 0.518E-04 1389.6523
98 -231.552631 0.358E-03 0.456184 0.268E-02 0.011730 0.518E-04 1393.2723
100 -231.552654 0.359E-03 0.456310 0.268E-02 0.011734 0.520E-04 1398.3071
101 -231.552626 0.357E-03 0.456078 0.267E-02 0.011731 0.516E-04 1401.2556
103 -231.552595 0.354E-03 0.455898 0.264E-02 0.011725 0.513E-04 1406.8568
104 -231.552559 0.356E-03 0.455586 0.267E-02 0.011721 0.513E-04 1416.0458
105 -231.552610 0.356E-03 0.455908 0.266E-02 0.011729 0.515E-04 1424.6672
107 -231.552602 0.351E-03 0.455795 0.263E-02 0.011729 0.507E-04 1427.3919
109 -231.552528 0.350E-03 0.455290 0.261E-02 0.011718 0.505E-04 1430.6360
110 -231.552519 0.346E-03 0.455204 0.259E-02 0.011717 0.501E-04 1435.7053
111 -231.552476 0.348E-03 0.454819 0.261E-02 0.011712 0.501E-04 1440.4783
112 -231.552468 0.345E-03 0.454789 0.259E-02 0.011711 0.497E-04 1441.9540
113 -231.552475 0.342E-03 0.454741 0.257E-02 0.011714 0.494E-04 1448.4144
114 -231.552530 0.344E-03 0.455207 0.259E-02 0.011721 0.494E-04 1455.6265
115 -231.552555 0.342E-03 0.455388 0.257E-02 0.011724 0.491E-04 1459.3788
117 -231.552551 0.336E-03 0.455366 0.253E-02 0.011723 0.482E-04 1461.3808
118 -231.552491 0.335E-03 0.454884 0.253E-02 0.011715 0.479E-04 1466.9851
120 -231.552453 0.333E-03 0.454544 0.252E-02 0.011711 0.475E-04 1475.7682
122 -231.552441 0.328E-03 0.454516 0.248E-02 0.011709 0.469E-04 1482.7030
123 -231.552448 0.326E-03 0.454554 0.246E-02 0.011709 0.465E-04 1487.0901
124 -231.552486 0.325E-03 0.454887 0.246E-02 0.011714 0.463E-04 1493.7534
125 -231.552506 0.323E-03 0.454949 0.244E-02 0.011719 0.462E-04 1503.6932
126 -231.552547 0.326E-03 0.455241 0.246E-02 0.011725 0.466E-04 1509.2670
127 -231.552577 0.325E-03 0.455590 0.247E-02 0.011727 0.463E-04 1510.5726
128 -231.552571 0.323E-03 0.455555 0.245E-02 0.011726 0.459E-04 1516.7731
131 -231.552549 0.320E-03 0.455380 0.242E-02 0.011723 0.460E-04 1522.9290
132 -231.552521 0.319E-03 0.455099 0.241E-02 0.011721 0.457E-04 1528.6935
134 -231.552580 0.322E-03 0.455625 0.243E-02 0.011727 0.460E-04 1531.1756
135 -231.552582 0.320E-03 0.455660 0.241E-02 0.011726 0.456E-04 1536.5377
136 -231.552563 0.318E-03 0.455456 0.240E-02 0.011725 0.453E-04 1539.1390
137 -231.552551 0.316E-03 0.455349 0.239E-02 0.011724 0.450E-04 1546.3522
138 -231.552578 0.315E-03 0.455565 0.238E-02 0.011727 0.448E-04 1550.5804
139 -231.552614 0.314E-03 0.455812 0.238E-02 0.011732 0.448E-04 1553.4227
141 -231.552573 0.312E-03 0.455506 0.236E-02 0.011727 0.444E-04 1560.2745
142 -231.552608 0.312E-03 0.455791 0.236E-02 0.011731 0.443E-04 1568.8036
144 -231.552592 0.305E-03 0.455671 0.231E-02 0.011729 0.435E-04 1572.4709
145 -231.552577 0.304E-03 0.455530 0.229E-02 0.011728 0.433E-04 1573.8991
146 -231.552542 0.304E-03 0.455231 0.230E-02 0.011723 0.432E-04 1580.3637
147 -231.552526 0.302E-03 0.455098 0.229E-02 0.011721 0.429E-04 1588.1281
149 -231.552566 0.300E-03 0.455407 0.227E-02 0.011727 0.427E-04 1592.2258
150 -231.552536 0.299E-03 0.455158 0.227E-02 0.011723 0.426E-04 1595.0421
151 -231.552546 0.298E-03 0.455170 0.225E-02 0.011726 0.423E-04 1598.7940
152 -231.552547 0.296E-03 0.455185 0.223E-02 0.011726 0.421E-04 1606.3405
153 -231.552518 0.295E-03 0.454988 0.223E-02 0.011721 0.420E-04 1611.8793
154 -231.552504 0.293E-03 0.454852 0.222E-02 0.011720 0.418E-04 1618.3570
155 -231.552505 0.292E-03 0.454799 0.220E-02 0.011722 0.415E-04 1624.1860
156 -231.552510 0.290E-03 0.454908 0.219E-02 0.011721 0.413E-04 1627.5138
157 -231.552520 0.288E-03 0.455092 0.219E-02 0.011720 0.410E-04 1633.4178
158 -231.552513 0.286E-03 0.455038 0.217E-02 0.011719 0.408E-04 1634.5259
159 -231.552508 0.285E-03 0.454986 0.216E-02 0.011719 0.405E-04 1639.1166
160 -231.552486 0.281E-03 0.454766 0.213E-02 0.011717 0.400E-04 1644.1848
162 -231.552446 0.279E-03 0.454518 0.212E-02 0.011711 0.398E-04 1646.7541
163 -231.552464 0.278E-03 0.454662 0.211E-02 0.011713 0.396E-04 1654.1144
165 -231.552482 0.278E-03 0.454756 0.210E-02 0.011717 0.398E-04 1660.1916
167 -231.552465 0.275E-03 0.454582 0.208E-02 0.011715 0.394E-04 1662.6149
168 -231.552504 0.273E-03 0.454811 0.205E-02 0.011722 0.392E-04 1667.1107
169 -231.552505 0.271E-03 0.454795 0.204E-02 0.011722 0.390E-04 1673.0511
170 -231.552512 0.270E-03 0.454867 0.203E-02 0.011723 0.388E-04 1679.1283
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453 -231.552622 0.147E-03 0.456329 0.114E-02 0.011727 0.209E-04 2295.2148
455 -231.552615 0.147E-03 0.456268 0.113E-02 0.011726 0.208E-04 2299.7691
456 -231.552622 0.147E-03 0.456344 0.113E-02 0.011727 0.207E-04 2301.1556
459 -231.552633 0.146E-03 0.456425 0.113E-02 0.011728 0.207E-04 2305.0350
462 -231.552640 0.146E-03 0.456486 0.113E-02 0.011729 0.207E-04 2307.8690
463 -231.552650 0.146E-03 0.456554 0.113E-02 0.011730 0.207E-04 2309.1024
466 -231.552657 0.146E-03 0.456630 0.113E-02 0.011731 0.206E-04 2311.2519
467 -231.552658 0.146E-03 0.456641 0.113E-02 0.011731 0.205E-04 2313.0663
470 -231.552684 0.146E-03 0.456861 0.113E-02 0.011734 0.205E-04 2314.6591
472 -231.552679 0.146E-03 0.456817 0.113E-02 0.011733 0.205E-04 2316.8467
473 -231.552677 0.143E-03 0.456832 0.111E-02 0.011732 0.201E-04 2319.8146
475 -231.552682 0.143E-03 0.456884 0.111E-02 0.011733 0.201E-04 2321.6351
477 -231.552681 0.142E-03 0.456886 0.111E-02 0.011732 0.200E-04 2322.8050
478 -231.552679 0.142E-03 0.456870 0.110E-02 0.011732 0.199E-04 2325.2113
479 -231.552684 0.142E-03 0.456908 0.110E-02 0.011733 0.199E-04 2326.7050
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.173346733904997E-002
-------
.. >>>>> [ RES MEM : 4.761982 GB ] [ VIRT MEM : 14.170788 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9784.564550 s ] [ CPU TIME: 502415.265776 s ] <<<<< ..
* Number of generators 1310716
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.761997 GB ] [ VIRT MEM : 14.170788 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9784.588318 s ] [ CPU TIME: 502415.289460 s ] <<<<< ..
* Number of selectors 1310716
* pt2_n_tasks_max 132
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9151748364394791
Summary at N_det = 1310720
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.48149147
# PT2 -0.07119829 0.00014150
# rPT2 -0.07037258 0.00013986
#
# E+PT2 -231.55268976 0.00014150
# E+rPT2 -231.55186404 0.00013986
# ============ =============================
N_det = 1310720
N_states = 1
* State 1
< S^2 > = 4.727990139167347E-003
E = -231.481491467127
Variance = 0.456962071811068 +/- 1.100374191275416E-003
PT norm = 0.108321130621176 +/- 9.173283934705824E-005
PT2 = -7.119829041039814E-002 +/- 1.414967693001333E-004
rPT2 = -7.037257608731286E-002 +/- 1.398557761188651E-004
E+PT2 = -231.552689757538 +/- 1.414967693001333E-004
E+rPT2 = -231.551864043215 +/- 1.398557761188651E-004
-----
Energy components
=================
State 1
---------
Vnn = 203.879818464995
Ven = -945.344207320257
Vee = 278.631259363604
Vecp = 0.000000000000000E+000
T = 231.351638024531
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0799 -231.57954159
-0.0902 -231.58112226
-0.1020 -231.58093567
-0.1163 -231.57884703
-0.1321 -231.57933910
-0.1540 -231.57885799
-0.1830 -231.57778081
=========== ===================
* Number of unique alpha determinants 234746
* Number of unique beta determinants 234597
.. >>>>> [ RES MEM : 5.244648 GB ] [ VIRT MEM : 14.700394 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10722.708760 s ] [ CPU TIME: 503790.547233 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) 4.904184829443693
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -231.4814914671 0.004728 0.223E-02
1 -231.4935138002 0.004424 0.228E-03
2 -231.4937540225 0.004460 0.147E-04
3 -231.4937922885 0.004497 0.204E-05
4 -231.4937993539 0.004513 0.432E-06
5 -231.4938009154 0.004513 0.793E-07
6 -231.4938012064 0.004513 0.146E-07
7 -231.4938012595 0.004515 0.230E-08
8 -231.4938012678 0.004515 0.378E-09
9 -231.4938012691 0.004515 0.680E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 8.197701 GB ] [ VIRT MEM : 18.211391 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20149.700783 s ] [ CPU TIME: 515292.191331 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.658672 GB ] [ VIRT MEM : 15.084915 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20149.932981 s ] [ CPU TIME: 515310.383092 s ] <<<<< ..
* Energy of state 1 -231.4938012691437
* S^2 of state 1 0.4515205700456084E-02
* Saved determinants 2621440
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 5.604748 GB ] [ VIRT MEM : 15.045361 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20167.695233 s ] [ CPU TIME: 515507.424637 s ] <<<<< ..
* Number of generators 2621435
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.211727 GB ] [ VIRT MEM : 14.661243 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20169.196382 s ] [ CPU TIME: 515607.864757 s ] <<<<< ..
* Number of selectors 2621435
* pt2_n_tasks_max 263
* PT2 Energy denominator -231.4938012691437
.. >>>>> [ RES MEM : 5.524574 GB ] [ VIRT MEM : 14.974728 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20170.195666 s ] [ CPU TIME: 515700.904396 s ] <<<<< ..
* Number of generators 2621435
* Number of comb teeth 100
.. >>>>> [ RES MEM : 5.524574 GB ] [ VIRT MEM : 14.974728 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20170.231520 s ] [ CPU TIME: 515700.940123 s ] <<<<< ..
* Number of selectors 2621435
* pt2_n_tasks_max 263
* Number of tasks 2848832
* Number of fragmented tasks 9874
* Number of threads for PT2 128
* Memory (Gb) 50.31567816603929
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -231.553789 0.197E-02 0.391272 0.200E-01 0.009682 0.212E-03 1868.5859
4 -231.554681 0.164E-02 0.398472 0.152E-01 0.009789 0.191E-03 2253.0401
5 -231.554845 0.125E-02 0.402839 0.125E-01 0.009757 0.148E-03 2531.7906
6 -231.555137 0.106E-02 0.405004 0.103E-01 0.009790 0.124E-03 2867.3511
7 -231.555512 0.967E-03 0.409883 0.995E-02 0.009806 0.106E-03 3084.2015
8 -231.554621 0.125E-02 0.402373 0.116E-01 0.009699 0.142E-03 3367.6229
9 -231.555794 0.163E-02 0.411618 0.139E-01 0.009857 0.207E-03 3582.7480
10 -231.555713 0.146E-02 0.411321 0.124E-01 0.009845 0.186E-03 3659.2666
11 -231.556992 0.186E-02 0.420704 0.147E-01 0.010027 0.254E-03 3703.1786
12 -231.556890 0.169E-02 0.419432 0.134E-01 0.010022 0.230E-03 3832.5724
13 -231.556549 0.159E-02 0.417362 0.125E-01 0.009963 0.220E-03 3888.8344
14 -231.556393 0.147E-02 0.415720 0.116E-01 0.009953 0.204E-03 4012.6060
15 -231.556739 0.141E-02 0.417797 0.110E-01 0.010009 0.198E-03 4060.9739
16 -231.557044 0.135E-02 0.419250 0.103E-01 0.010068 0.194E-03 4078.5261
17 -231.556923 0.128E-02 0.418279 0.973E-02 0.010052 0.183E-03 4125.2821
18 -231.556607 0.124E-02 0.415559 0.956E-02 0.010014 0.176E-03 4212.9805
19 -231.556304 0.121E-02 0.413497 0.928E-02 0.009968 0.173E-03 4372.4956
20 -231.556573 0.119E-02 0.415599 0.912E-02 0.010004 0.168E-03 4555.2936
21 -231.556598 0.113E-02 0.416671 0.876E-02 0.009994 0.160E-03 4587.8550
22 -231.556384 0.110E-02 0.414776 0.858E-02 0.009971 0.156E-03 4639.0860
23 -231.556587 0.107E-02 0.416159 0.831E-02 0.010002 0.152E-03 4688.2623
24 -231.556526 0.103E-02 0.415310 0.799E-02 0.010002 0.144E-03 4769.2825
25 -231.556565 0.986E-03 0.415527 0.767E-02 0.010008 0.139E-03 4813.7875
26 -231.556519 0.948E-03 0.415247 0.737E-02 0.010001 0.133E-03 4855.9497
27 -231.556327 0.932E-03 0.413803 0.724E-02 0.009974 0.131E-03 5008.0393
28 -231.556424 0.903E-03 0.414293 0.699E-02 0.009992 0.127E-03 5120.9872
29 -231.556348 0.875E-03 0.413493 0.679E-02 0.009986 0.123E-03 5239.2321
30 -231.556267 0.851E-03 0.413159 0.661E-02 0.009970 0.120E-03 5355.7350
31 -231.556005 0.863E-03 0.411150 0.669E-02 0.009935 0.121E-03 5397.4555
32 -231.555974 0.839E-03 0.410890 0.650E-02 0.009932 0.117E-03 5473.5515
33 -231.556090 0.821E-03 0.411854 0.638E-02 0.009947 0.115E-03 5522.7707
34 -231.556103 0.799E-03 0.411840 0.623E-02 0.009950 0.111E-03 5606.2526
35 -231.556086 0.776E-03 0.411469 0.606E-02 0.009952 0.108E-03 5650.3423
36 -231.556100 0.753E-03 0.411533 0.588E-02 0.009955 0.105E-03 5694.8132
37 -231.556130 0.733E-03 0.411581 0.572E-02 0.009962 0.102E-03 5739.8114
38 -231.556064 0.714E-03 0.410942 0.560E-02 0.009955 0.990E-04 5768.4328
39 -231.555947 0.704E-03 0.410029 0.553E-02 0.009939 0.973E-04 5811.7517
40 -231.556000 0.688E-03 0.410343 0.540E-02 0.009949 0.953E-04 5843.7331
41 -231.556084 0.676E-03 0.411105 0.532E-02 0.009958 0.934E-04 5891.6060
42 -231.556115 0.660E-03 0.411239 0.519E-02 0.009964 0.914E-04 5939.4141
43 -231.555990 0.657E-03 0.410266 0.516E-02 0.009948 0.907E-04 5990.7961
44 -231.555909 0.645E-03 0.409790 0.506E-02 0.009934 0.891E-04 6004.9453
45 -231.556077 0.653E-03 0.411041 0.510E-02 0.009957 0.901E-04 6035.7008
46 -231.556018 0.641E-03 0.410520 0.502E-02 0.009951 0.884E-04 6048.4462
47 -231.556020 0.627E-03 0.410683 0.491E-02 0.009947 0.863E-04 6099.0433
48 -231.556017 0.614E-03 0.410835 0.481E-02 0.009943 0.846E-04 6126.4025
49 -231.555976 0.602E-03 0.410687 0.472E-02 0.009934 0.833E-04 6158.7801
50 -231.555883 0.599E-03 0.409959 0.467E-02 0.009922 0.829E-04 6192.9173
51 -231.555839 0.589E-03 0.409620 0.459E-02 0.009917 0.815E-04 6224.2666
52 -231.555999 0.599E-03 0.410663 0.463E-02 0.009941 0.837E-04 6253.5055
53 -231.556015 0.591E-03 0.410766 0.456E-02 0.009944 0.827E-04 6275.0817
54 -231.556013 0.580E-03 0.410710 0.447E-02 0.009945 0.811E-04 6312.0153
55 -231.556016 0.570E-03 0.410683 0.439E-02 0.009946 0.796E-04 6344.5949
56 -231.555989 0.561E-03 0.410683 0.434E-02 0.009939 0.780E-04 6353.7356
57 -231.556011 0.551E-03 0.410922 0.427E-02 0.009941 0.767E-04 6357.7073
58 -231.555986 0.542E-03 0.410644 0.420E-02 0.009939 0.754E-04 6394.2012
59 -231.556099 0.544E-03 0.411488 0.421E-02 0.009955 0.755E-04 6398.6920
60 -231.556105 0.535E-03 0.411525 0.414E-02 0.009956 0.742E-04 6419.4417
61 -231.556057 0.528E-03 0.411245 0.408E-02 0.009948 0.734E-04 6449.7923
62 -231.556023 0.521E-03 0.411032 0.402E-02 0.009942 0.725E-04 6473.4948
63 -231.555952 0.517E-03 0.410475 0.400E-02 0.009933 0.719E-04 6519.0673
64 -231.556012 0.513E-03 0.410832 0.395E-02 0.009943 0.715E-04 6520.8270
65 -231.555987 0.503E-03 0.410718 0.387E-02 0.009938 0.703E-04 6542.9187
67 -231.556058 0.491E-03 0.411175 0.378E-02 0.009951 0.689E-04 6560.3247
68 -231.556093 0.485E-03 0.411448 0.373E-02 0.009956 0.680E-04 6583.4751
69 -231.556048 0.480E-03 0.411074 0.370E-02 0.009950 0.672E-04 6618.1971
70 -231.556041 0.473E-03 0.410942 0.364E-02 0.009950 0.663E-04 6623.5306
71 -231.556038 0.468E-03 0.410777 0.360E-02 0.009954 0.656E-04 6661.8003
72 -231.556063 0.462E-03 0.410932 0.355E-02 0.009957 0.648E-04 6669.4234
73 -231.556013 0.458E-03 0.410652 0.351E-02 0.009948 0.645E-04 6686.4474
74 -231.556012 0.452E-03 0.410670 0.347E-02 0.009948 0.636E-04 6724.5858
75 -231.555999 0.446E-03 0.410506 0.342E-02 0.009947 0.628E-04 6741.9927
76 -231.556047 0.443E-03 0.410896 0.340E-02 0.009953 0.622E-04 6762.1466
77 -231.555979 0.443E-03 0.410492 0.338E-02 0.009942 0.625E-04 6799.5800
78 -231.556029 0.440E-03 0.410785 0.335E-02 0.009950 0.622E-04 6831.4087
79 -231.555992 0.430E-03 0.410441 0.327E-02 0.009947 0.609E-04 6835.9662
80 -231.555986 0.424E-03 0.410476 0.323E-02 0.009944 0.602E-04 6884.7076
81 -231.556018 0.420E-03 0.410750 0.320E-02 0.009948 0.596E-04 6887.9113
82 -231.556068 0.418E-03 0.411257 0.320E-02 0.009953 0.590E-04 6919.0021
83 -231.556074 0.413E-03 0.411195 0.316E-02 0.009955 0.584E-04 6927.6191
84 -231.556042 0.409E-03 0.410845 0.314E-02 0.009953 0.577E-04 6960.3398
85 -231.556114 0.419E-03 0.411529 0.325E-02 0.009961 0.586E-04 6979.9252
86 -231.556024 0.424E-03 0.410786 0.330E-02 0.009950 0.590E-04 7015.6848
87 -231.556054 0.420E-03 0.410977 0.326E-02 0.009955 0.585E-04 7053.3667
89 -231.556078 0.412E-03 0.411134 0.320E-02 0.009958 0.574E-04 7078.3913
90 -231.556058 0.408E-03 0.410936 0.317E-02 0.009956 0.568E-04 7084.0601
91 -231.556102 0.406E-03 0.411341 0.317E-02 0.009961 0.563E-04 7122.6614
92 -231.556072 0.403E-03 0.411013 0.315E-02 0.009959 0.558E-04 7149.8551
93 -231.556099 0.399E-03 0.411190 0.312E-02 0.009963 0.553E-04 7175.8224
94 -231.556147 0.399E-03 0.411452 0.312E-02 0.009972 0.551E-04 7179.9371
95 -231.556117 0.396E-03 0.411133 0.310E-02 0.009969 0.546E-04 7192.6942
96 -231.556104 0.392E-03 0.411021 0.307E-02 0.009968 0.540E-04 7222.5277
97 -231.556072 0.389E-03 0.410790 0.305E-02 0.009963 0.537E-04 7256.4201
98 -231.556112 0.387E-03 0.411222 0.305E-02 0.009966 0.532E-04 7269.3391
99 -231.556115 0.383E-03 0.411188 0.302E-02 0.009968 0.527E-04 7270.5560
100 -231.556076 0.382E-03 0.410804 0.301E-02 0.009964 0.523E-04 7297.2066
101 -231.556156 0.386E-03 0.411405 0.304E-02 0.009975 0.530E-04 7308.7521
103 -231.556171 0.379E-03 0.411435 0.296E-02 0.009978 0.525E-04 7344.1206
104 -231.556198 0.376E-03 0.411582 0.294E-02 0.009983 0.522E-04 7382.8075
105 -231.556263 0.378E-03 0.411958 0.293E-02 0.009994 0.530E-04 7418.6381
107 -231.556257 0.373E-03 0.411894 0.289E-02 0.009994 0.524E-04 7438.4825
108 -231.556268 0.370E-03 0.411970 0.286E-02 0.009996 0.519E-04 7442.6601
109 -231.556255 0.367E-03 0.411869 0.284E-02 0.009994 0.515E-04 7457.6590
110 -231.556252 0.363E-03 0.411908 0.281E-02 0.009993 0.510E-04 7476.0824
111 -231.556202 0.361E-03 0.411432 0.279E-02 0.009987 0.508E-04 7507.1299
112 -231.556239 0.360E-03 0.411731 0.278E-02 0.009992 0.505E-04 7517.9346
113 -231.556213 0.357E-03 0.411588 0.276E-02 0.009987 0.503E-04 7553.6379
114 -231.556182 0.356E-03 0.411319 0.275E-02 0.009984 0.500E-04 7582.1866
115 -231.556171 0.353E-03 0.411264 0.273E-02 0.009982 0.496E-04 7607.6064
117 -231.556191 0.351E-03 0.411377 0.271E-02 0.009986 0.495E-04 7612.6938
118 -231.556175 0.348E-03 0.411249 0.269E-02 0.009984 0.491E-04 7631.1802
119 -231.556155 0.346E-03 0.411050 0.267E-02 0.009982 0.487E-04 7637.7479
120 -231.556193 0.345E-03 0.411330 0.267E-02 0.009988 0.486E-04 7676.0753
122 -231.556223 0.346E-03 0.411376 0.265E-02 0.009996 0.491E-04 7700.4798
123 -231.556206 0.344E-03 0.411237 0.263E-02 0.009994 0.487E-04 7738.9061
124 -231.556224 0.342E-03 0.411414 0.262E-02 0.009996 0.484E-04 7774.3824
125 -231.556234 0.339E-03 0.411472 0.260E-02 0.009998 0.480E-04 7807.5281
126 -231.556221 0.337E-03 0.411352 0.258E-02 0.009996 0.477E-04 7840.3133
127 -231.556224 0.334E-03 0.411356 0.256E-02 0.009997 0.473E-04 7846.3085
128 -231.556297 0.339E-03 0.411957 0.261E-02 0.010007 0.479E-04 7882.7281
129 -231.556305 0.337E-03 0.412055 0.259E-02 0.010007 0.475E-04 7892.1414
131 -231.556288 0.329E-03 0.411850 0.253E-02 0.010007 0.465E-04 7920.3422
132 -231.556355 0.333E-03 0.412367 0.256E-02 0.010016 0.470E-04 7937.7779
134 -231.556325 0.330E-03 0.412093 0.254E-02 0.010013 0.464E-04 7963.1004
135 -231.556385 0.333E-03 0.412596 0.257E-02 0.010020 0.466E-04 7973.1589
136 -231.556363 0.331E-03 0.412382 0.256E-02 0.010018 0.463E-04 7999.6377
137 -231.556336 0.330E-03 0.412194 0.254E-02 0.010014 0.461E-04 8038.1946
138 -231.556344 0.327E-03 0.412246 0.253E-02 0.010015 0.458E-04 8063.2719
139 -231.556360 0.325E-03 0.412381 0.251E-02 0.010017 0.455E-04 8074.6150
140 -231.556334 0.324E-03 0.412175 0.250E-02 0.010013 0.453E-04 8077.5698
141 -231.556285 0.325E-03 0.411759 0.252E-02 0.010007 0.454E-04 8100.2286
142 -231.556260 0.320E-03 0.411471 0.248E-02 0.010006 0.447E-04 8128.4783
143 -231.556317 0.323E-03 0.411899 0.250E-02 0.010014 0.451E-04 8158.1838
144 -231.556313 0.321E-03 0.411843 0.248E-02 0.010014 0.448E-04 8175.9833
145 -231.556304 0.319E-03 0.411781 0.247E-02 0.010012 0.445E-04 8187.5203
146 -231.556313 0.316E-03 0.411823 0.245E-02 0.010014 0.442E-04 8202.6780
147 -231.556309 0.314E-03 0.411815 0.243E-02 0.010013 0.439E-04 8233.5594
148 -231.556347 0.313E-03 0.412031 0.242E-02 0.010020 0.437E-04 8250.8505
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623 -231.556283 0.146E-03 0.411826 0.113E-02 0.010003 0.203E-04 13028.5257
624 -231.556275 0.146E-03 0.411769 0.113E-02 0.010002 0.203E-04 13034.2450
625 -231.556276 0.146E-03 0.411770 0.113E-02 0.010002 0.202E-04 13048.3742
626 -231.556255 0.144E-03 0.411625 0.112E-02 0.009999 0.200E-04 13050.6542
627 -231.556259 0.144E-03 0.411649 0.112E-02 0.010000 0.199E-04 13065.5478
630 -231.556269 0.144E-03 0.411734 0.112E-02 0.010001 0.200E-04 13070.9874
631 -231.556281 0.144E-03 0.411813 0.112E-02 0.010003 0.200E-04 13072.4568
632 -231.556280 0.144E-03 0.411812 0.112E-02 0.010003 0.200E-04 13081.4578
633 -231.556282 0.144E-03 0.411824 0.112E-02 0.010003 0.200E-04 13087.0853
634 -231.556278 0.144E-03 0.411795 0.112E-02 0.010003 0.200E-04 13088.8498
635 -231.556278 0.144E-03 0.411794 0.111E-02 0.010003 0.199E-04 13096.4738
637 -231.556287 0.143E-03 0.411850 0.111E-02 0.010004 0.199E-04 13099.6700
638 -231.556285 0.143E-03 0.411841 0.111E-02 0.010004 0.199E-04 13111.9187
639 -231.556286 0.143E-03 0.411851 0.111E-02 0.010004 0.198E-04 13126.6271
640 -231.556278 0.143E-03 0.411798 0.111E-02 0.010002 0.198E-04 13133.3883
641 -231.556280 0.143E-03 0.411816 0.111E-02 0.010003 0.198E-04 13136.1932
642 -231.556286 0.143E-03 0.411854 0.111E-02 0.010004 0.198E-04 13141.7705
643 -231.556286 0.142E-03 0.411869 0.110E-02 0.010003 0.198E-04 13143.7918
645 -231.556296 0.142E-03 0.411934 0.110E-02 0.010005 0.198E-04 13157.8135
646 -231.556297 0.142E-03 0.411936 0.110E-02 0.010005 0.197E-04 13162.6076
647 -231.556297 0.142E-03 0.411929 0.110E-02 0.010005 0.197E-04 13166.9411
648 -231.556291 0.142E-03 0.411882 0.110E-02 0.010004 0.197E-04 13167.9481
649 -231.556286 0.142E-03 0.411855 0.110E-02 0.010004 0.197E-04 13172.5740
651 -231.556292 0.141E-03 0.411899 0.109E-02 0.010004 0.196E-04 13179.3975
653 -231.556304 0.141E-03 0.411999 0.109E-02 0.010006 0.196E-04 13188.5215
656 -231.556301 0.141E-03 0.411976 0.109E-02 0.010006 0.195E-04 13199.1617
657 -231.556304 0.140E-03 0.412002 0.109E-02 0.010006 0.195E-04 13204.8478
658 -231.556308 0.140E-03 0.412044 0.109E-02 0.010006 0.195E-04 13208.3998
660 -231.556305 0.140E-03 0.412031 0.108E-02 0.010006 0.194E-04 13212.2153
661 -231.556305 0.140E-03 0.412025 0.108E-02 0.010006 0.194E-04 13223.6777
662 -231.556303 0.139E-03 0.412000 0.108E-02 0.010006 0.194E-04 13227.4842
663 -231.556298 0.139E-03 0.411961 0.108E-02 0.010005 0.194E-04 13234.1245
664 -231.556309 0.140E-03 0.412047 0.108E-02 0.010007 0.194E-04 13241.6671
666 -231.556308 0.139E-03 0.412040 0.108E-02 0.010007 0.194E-04 13250.3531
669 -231.556312 0.139E-03 0.412066 0.108E-02 0.010007 0.193E-04 13267.0121
671 -231.556326 0.139E-03 0.412181 0.108E-02 0.010009 0.193E-04 13268.9161
672 -231.556316 0.139E-03 0.412103 0.108E-02 0.010007 0.193E-04 13279.0679
673 -231.556316 0.139E-03 0.412109 0.108E-02 0.010008 0.193E-04 13281.7339
674 -231.556312 0.139E-03 0.412076 0.108E-02 0.010007 0.193E-04 13283.4828
675 -231.556310 0.139E-03 0.412055 0.107E-02 0.010007 0.193E-04 13285.8741
676 -231.556310 0.138E-03 0.412045 0.107E-02 0.010007 0.192E-04 13287.7865
677 -231.556309 0.138E-03 0.412054 0.107E-02 0.010007 0.192E-04 13291.7333
678 -231.556315 0.138E-03 0.412113 0.107E-02 0.010007 0.192E-04 13296.9381
679 -231.556331 0.137E-03 0.412198 0.106E-02 0.010010 0.192E-04 13303.3228
680 -231.556331 0.137E-03 0.412211 0.106E-02 0.010010 0.191E-04 13309.8786
681 -231.556339 0.137E-03 0.412278 0.106E-02 0.010011 0.191E-04 13314.3426
682 -231.556340 0.137E-03 0.412276 0.106E-02 0.010011 0.191E-04 13325.3159
683 -231.556352 0.137E-03 0.412372 0.106E-02 0.010013 0.191E-04 13327.8320
684 -231.556349 0.137E-03 0.412348 0.106E-02 0.010012 0.191E-04 13341.8371
685 -231.556352 0.137E-03 0.412371 0.106E-02 0.010012 0.191E-04 13347.3306
686 -231.556342 0.137E-03 0.412294 0.106E-02 0.010011 0.191E-04 13351.3749
687 -231.556353 0.138E-03 0.412369 0.106E-02 0.010013 0.192E-04 13356.0360
689 -231.556351 0.137E-03 0.412344 0.106E-02 0.010013 0.191E-04 13359.6360
690 -231.556354 0.137E-03 0.412370 0.106E-02 0.010013 0.191E-04 13364.9916
691 -231.556346 0.137E-03 0.412301 0.106E-02 0.010012 0.191E-04 13373.2674
693 -231.556349 0.137E-03 0.412329 0.106E-02 0.010012 0.190E-04 13374.5368
694 -231.556342 0.137E-03 0.412277 0.106E-02 0.010011 0.190E-04 13383.2624
695 -231.556341 0.137E-03 0.412276 0.106E-02 0.010011 0.190E-04 13389.1058
698 -231.556342 0.136E-03 0.412289 0.105E-02 0.010011 0.189E-04 13396.5838
699 -231.556341 0.136E-03 0.412277 0.105E-02 0.010011 0.189E-04 13398.5454
700 -231.556339 0.136E-03 0.412252 0.105E-02 0.010011 0.189E-04 13405.3970
701 -231.556338 0.136E-03 0.412234 0.105E-02 0.010011 0.189E-04 13410.3619
703 -231.556329 0.135E-03 0.412180 0.105E-02 0.010010 0.188E-04 13415.8033
704 -231.556332 0.135E-03 0.412200 0.104E-02 0.010010 0.188E-04 13423.0052
707 -231.556332 0.135E-03 0.412178 0.104E-02 0.010010 0.188E-04 13429.5834
709 -231.556336 0.135E-03 0.412219 0.104E-02 0.010011 0.187E-04 13439.0454
710 -231.556343 0.135E-03 0.412267 0.104E-02 0.010012 0.187E-04 13451.8666
712 -231.556331 0.134E-03 0.412159 0.104E-02 0.010011 0.187E-04 13454.7510
713 -231.556330 0.134E-03 0.412149 0.104E-02 0.010010 0.187E-04 13467.4537
715 -231.556320 0.134E-03 0.412081 0.104E-02 0.010009 0.187E-04 13471.9521
716 -231.556318 0.134E-03 0.412058 0.104E-02 0.010009 0.186E-04 13472.9560
717 -231.556316 0.134E-03 0.412042 0.103E-02 0.010009 0.186E-04 13483.0280
718 -231.556313 0.134E-03 0.412025 0.103E-02 0.010008 0.186E-04 13489.1328
719 -231.556310 0.133E-03 0.412010 0.103E-02 0.010008 0.186E-04 13501.5811
720 -231.556313 0.133E-03 0.412037 0.103E-02 0.010008 0.186E-04 13505.4308
721 -231.556311 0.133E-03 0.412030 0.103E-02 0.010008 0.185E-04 13506.6921
722 -231.556315 0.133E-03 0.412063 0.103E-02 0.010008 0.185E-04 13516.4044
725 -231.556318 0.133E-03 0.412059 0.102E-02 0.010009 0.184E-04 13521.1725
726 -231.556315 0.132E-03 0.412036 0.102E-02 0.010009 0.184E-04 13526.7774
727 -231.556312 0.132E-03 0.412019 0.102E-02 0.010008 0.184E-04 13530.9235
730 -231.556308 0.130E-03 0.412019 0.101E-02 0.010007 0.181E-04 13533.1891
731 -231.556311 0.130E-03 0.412044 0.101E-02 0.010007 0.181E-04 13538.5534
733 -231.556312 0.130E-03 0.412052 0.100E-02 0.010007 0.181E-04 13545.3938
734 -231.556323 0.130E-03 0.412128 0.100E-02 0.010009 0.181E-04 13555.6511
735 -231.556322 0.130E-03 0.412123 0.100E-02 0.010009 0.181E-04 13561.3698
736 -231.556329 0.130E-03 0.412176 0.100E-02 0.010009 0.181E-04 13562.5525
737 -231.556330 0.130E-03 0.412186 0.100E-02 0.010010 0.181E-04 13563.9611
738 -231.556330 0.130E-03 0.412184 0.100E-02 0.010010 0.181E-04 13568.3805
739 -231.556330 0.129E-03 0.412183 0.999E-03 0.010010 0.180E-04 13580.4484
741 -231.556333 0.129E-03 0.412198 0.997E-03 0.010010 0.180E-04 13589.1277
742 -231.556330 0.129E-03 0.412176 0.996E-03 0.010010 0.180E-04 13592.7600
744 -231.556335 0.129E-03 0.412231 0.994E-03 0.010011 0.179E-04 13604.9477
745 -231.556334 0.128E-03 0.412227 0.993E-03 0.010010 0.179E-04 13609.4300
746 -231.556337 0.128E-03 0.412241 0.992E-03 0.010011 0.179E-04 13617.1690
747 -231.556334 0.128E-03 0.412218 0.990E-03 0.010010 0.179E-04 13629.2426
748 -231.556341 0.128E-03 0.412275 0.991E-03 0.010011 0.179E-04 13634.2223
749 -231.556338 0.128E-03 0.412254 0.990E-03 0.010011 0.178E-04 13638.2400
751 -231.556330 0.128E-03 0.412202 0.988E-03 0.010010 0.178E-04 13642.2297
752 -231.556328 0.128E-03 0.412181 0.987E-03 0.010009 0.178E-04 13644.3413
754 -231.556324 0.127E-03 0.412155 0.985E-03 0.010009 0.178E-04 13647.4475
755 -231.556323 0.127E-03 0.412132 0.984E-03 0.010009 0.177E-04 13654.0852
757 -231.556326 0.127E-03 0.412169 0.982E-03 0.010009 0.177E-04 13658.0525
758 -231.556324 0.127E-03 0.412147 0.981E-03 0.010009 0.177E-04 13661.7070
759 -231.556329 0.127E-03 0.412201 0.981E-03 0.010009 0.177E-04 13663.9780
760 -231.556325 0.127E-03 0.412173 0.981E-03 0.010009 0.177E-04 13669.9220
761 -231.556326 0.127E-03 0.412180 0.979E-03 0.010009 0.176E-04 13673.0245
762 -231.556322 0.126E-03 0.412141 0.979E-03 0.010008 0.176E-04 13677.0107
763 -231.556313 0.127E-03 0.412072 0.980E-03 0.010007 0.176E-04 13679.8005
764 -231.556310 0.127E-03 0.412046 0.979E-03 0.010007 0.176E-04 13688.4914
765 -231.556314 0.126E-03 0.412078 0.978E-03 0.010007 0.176E-04 13689.8442
766 -231.556318 0.126E-03 0.412117 0.978E-03 0.010008 0.176E-04 13691.6720
767 -231.556328 0.127E-03 0.412201 0.980E-03 0.010009 0.176E-04 13702.6620
768 -231.556333 0.126E-03 0.412239 0.980E-03 0.010010 0.176E-04 13704.7625
769 -231.556341 0.127E-03 0.412304 0.980E-03 0.010011 0.176E-04 13714.7060
770 -231.556337 0.127E-03 0.412267 0.980E-03 0.010010 0.176E-04 13719.3551
772 -231.556331 0.126E-03 0.412224 0.978E-03 0.010009 0.176E-04 13728.7872
773 -231.556329 0.126E-03 0.412207 0.977E-03 0.010009 0.175E-04 13731.1802
774 -231.556325 0.126E-03 0.412186 0.976E-03 0.010008 0.175E-04 13735.4579
775 -231.556317 0.126E-03 0.412124 0.976E-03 0.010007 0.175E-04 13748.9571
778 -231.556321 0.126E-03 0.412152 0.975E-03 0.010008 0.175E-04 13754.4687
779 -231.556315 0.126E-03 0.412113 0.974E-03 0.010007 0.175E-04 13757.1239
780 -231.556311 0.126E-03 0.412079 0.974E-03 0.010006 0.175E-04 13762.9464
781 -231.556307 0.126E-03 0.412055 0.973E-03 0.010006 0.175E-04 13765.4623
782 -231.556310 0.126E-03 0.412074 0.972E-03 0.010006 0.175E-04 13766.5092
783 -231.556309 0.125E-03 0.412067 0.971E-03 0.010006 0.175E-04 13768.5444
784 -231.556311 0.125E-03 0.412088 0.970E-03 0.010006 0.174E-04 13776.3304
786 -231.556319 0.125E-03 0.412148 0.968E-03 0.010008 0.174E-04 13785.1086
787 -231.556332 0.126E-03 0.412246 0.972E-03 0.010009 0.175E-04 13792.1537
790 -231.556325 0.125E-03 0.412198 0.969E-03 0.010008 0.174E-04 13796.3165
791 -231.556332 0.125E-03 0.412250 0.970E-03 0.010009 0.174E-04 13797.6913
792 -231.556332 0.125E-03 0.412252 0.968E-03 0.010009 0.174E-04 13799.5142
793 -231.556331 0.126E-03 0.412249 0.973E-03 0.010009 0.175E-04 13809.0948
794 -231.556331 0.126E-03 0.412257 0.971E-03 0.010009 0.175E-04 13814.0752
795 -231.556326 0.126E-03 0.412214 0.971E-03 0.010008 0.175E-04 13825.9742
796 -231.556327 0.125E-03 0.412226 0.970E-03 0.010008 0.174E-04 13827.2362
797 -231.556323 0.125E-03 0.412195 0.969E-03 0.010008 0.174E-04 13830.8791
798 -231.556322 0.125E-03 0.412195 0.968E-03 0.010008 0.174E-04 13835.3388
799 -231.556319 0.125E-03 0.412167 0.967E-03 0.010007 0.174E-04 13844.4072
800 -231.556317 0.125E-03 0.412162 0.966E-03 0.010007 0.174E-04 13851.3995
801 -231.556309 0.125E-03 0.412104 0.967E-03 0.010006 0.174E-04 13856.2237
802 -231.556306 0.125E-03 0.412084 0.966E-03 0.010005 0.174E-04 13859.4632
803 -231.556310 0.125E-03 0.412104 0.965E-03 0.010006 0.174E-04 13860.6255
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.000598605402294E-002
-------
.. >>>>> [ RES MEM : 6.792492 GB ] [ VIRT MEM : 16.334759 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34043.121337 s ] [ CPU TIME: 2283971.796025 s ] <<<<< ..
* Number of generators 2621435
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 6.793354 GB ] [ VIRT MEM : 16.335735 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34043.186093 s ] [ CPU TIME: 2283971.859930 s ] <<<<< ..
* Number of selectors 2621435
* pt2_n_tasks_max 263
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9257424236194632
Summary at N_det = 2621440
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.49380127
# PT2 -0.06250895 0.00012486
# rPT2 -0.06188968 0.00012363
#
# E+PT2 -231.55631022 0.00012486
# E+rPT2 -231.55569095 0.00012363
# ============ =============================
N_det = 2621440
N_states = 1
* State 1
< S^2 > = 4.515205700456084E-003
E = -231.493801269144
Variance = 0.412103560361174 +/- 9.646051531160871E-004
PT norm = 0.100029925792349 +/- 8.681588202162466E-005
PT2 = -6.250894798600722E-002 +/- 1.248635948370711E-004
rPT2 = -6.188968070399511E-002 +/- 1.236265889125061E-004
E+PT2 = -231.556310217130 +/- 1.248635948370711E-004
E+rPT2 = -231.555690949848 +/- 1.236265889125061E-004
-----
Energy components
=================
State 1
---------
Vnn = 203.879818464995
Ven = -945.353600174799
Vee = 278.606577479952
Vecp = 0.000000000000000E+000
T = 231.373402960708
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0704 -231.58361137
-0.0799 -231.58158566
-0.0902 -231.58173436
-0.1020 -231.58141214
-0.1163 -231.57978732
-0.1321 -231.57991776
-0.1540 -231.57939589
=========== ===================
* Number of unique alpha determinants 397385
* Number of unique beta determinants 397206
.. >>>>> [ RES MEM : 7.656578 GB ] [ VIRT MEM : 17.281803 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36987.692276 s ] [ CPU TIME: 2287618.746884 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) 9.429741211235523
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -231.4938012691 0.004515 0.198E-02
1 -231.5049201939 0.004112 0.193E-03
2 -231.5051430264 0.004121 0.119E-04
3 -231.5051757742 0.004148 0.179E-05
4 -231.5051821448 0.004150 0.393E-06
5 -231.5051835782 0.004145 0.791E-07
6 -231.5051838678 0.004142 0.160E-07
7 -231.5051839282 0.004142 0.283E-08
8 -231.5051839388 0.004143 0.488E-09
9 -231.5051839405 0.004142 0.876E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 12.243576 GB ] [ VIRT MEM : 22.962307 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 66329.539474 s ] [ CPU TIME: 2320506.313492 s ] <<<<< ..
.. >>>>> [ RES MEM : 7.009289 GB ] [ VIRT MEM : 16.554089 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 66329.995002 s ] [ CPU TIME: 2320520.303815 s ] <<<<< ..
* Energy of state 1 -231.5051839404738
* S^2 of state 1 0.4142464367387799E-02
* Saved determinants 5242880
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 7.013206 GB ] [ VIRT MEM : 16.574112 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 66364.660972 s ] [ CPU TIME: 2320812.322416 s ] <<<<< ..
* Number of generators 5242877
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.132187 GB ] [ VIRT MEM : 16.766907 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 66367.404859 s ] [ CPU TIME: 2320944.693194 s ] <<<<< ..
* Number of selectors 5242877
* pt2_n_tasks_max 525
* PT2 Energy denominator -231.5051839404738
.. >>>>> [ RES MEM : 7.757408 GB ] [ VIRT MEM : 17.392891 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 66370.041804 s ] [ CPU TIME: 2321177.104748 s ] <<<<< ..
* Number of generators 5242877
* Number of comb teeth 100
.. >>>>> [ RES MEM : 7.757488 GB ] [ VIRT MEM : 17.392891 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 66370.137664 s ] [ CPU TIME: 2321177.200524 s ] <<<<< ..
* Number of selectors 5242877
* pt2_n_tasks_max 525
* Number of tasks 5629664
* Number of fragmented tasks 10586
* Number of threads for PT2 128
* Memory (Gb) 73.36915650885553
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -231.557329 0.222E-02 0.348634 0.176E-01 0.008200 0.320E-03 5060.0548
4 -231.557140 0.151E-02 0.348947 0.119E-01 0.008147 0.223E-03 6077.7080
5 -231.557127 0.114E-02 0.349227 0.897E-02 0.008141 0.170E-03 6803.5555
6 -231.556920 0.944E-03 0.345541 0.820E-02 0.008153 0.138E-03 7732.3721
7 -231.556935 0.791E-03 0.346882 0.701E-02 0.008130 0.117E-03 8258.2786
8 -231.557889 0.120E-02 0.353576 0.923E-02 0.008270 0.176E-03 9065.5029
9 -231.558468 0.122E-02 0.358984 0.984E-02 0.008333 0.169E-03 9714.4547
10 -231.558492 0.109E-02 0.358966 0.877E-02 0.008339 0.151E-03 9858.0400
11 -231.558602 0.986E-03 0.359484 0.791E-02 0.008358 0.138E-03 9975.8571
12 -231.558179 0.997E-03 0.356654 0.777E-02 0.008291 0.143E-03 10354.7821
13 -231.558847 0.115E-02 0.361342 0.865E-02 0.008387 0.164E-03 10497.7415
14 -231.559022 0.107E-02 0.362634 0.811E-02 0.008412 0.154E-03 10825.7181
15 -231.559458 0.109E-02 0.365423 0.805E-02 0.008484 0.160E-03 11059.3464
16 -231.559541 0.102E-02 0.366351 0.758E-02 0.008492 0.150E-03 11163.9275
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1111 -231.559465 0.113E-03 0.367829 0.888E-03 0.008442 0.156E-04 38158.6272
1112 -231.559461 0.113E-03 0.367802 0.888E-03 0.008442 0.156E-04 38167.3680
1113 -231.559460 0.113E-03 0.367799 0.887E-03 0.008442 0.156E-04 38173.4993
1114 -231.559455 0.113E-03 0.367757 0.887E-03 0.008441 0.156E-04 38185.4966
1116 -231.559442 0.112E-03 0.367643 0.873E-03 0.008439 0.154E-04 38187.7989
1117 -231.559435 0.112E-03 0.367584 0.874E-03 0.008438 0.154E-04 38195.2468
1118 -231.559444 0.112E-03 0.367652 0.876E-03 0.008440 0.154E-04 38204.0653
1119 -231.559439 0.112E-03 0.367620 0.876E-03 0.008439 0.154E-04 38216.9184
1120 -231.559439 0.112E-03 0.367626 0.875E-03 0.008439 0.154E-04 38220.2013
1121 -231.559436 0.112E-03 0.367602 0.875E-03 0.008438 0.154E-04 38224.5264
1122 -231.559430 0.112E-03 0.367554 0.875E-03 0.008438 0.154E-04 38240.0113
1123 -231.559429 0.112E-03 0.367550 0.874E-03 0.008438 0.154E-04 38249.8437
1124 -231.559437 0.112E-03 0.367601 0.875E-03 0.008439 0.154E-04 38253.8540
1125 -231.559433 0.112E-03 0.367574 0.875E-03 0.008438 0.154E-04 38267.6421
1127 -231.559443 0.112E-03 0.367644 0.875E-03 0.008440 0.155E-04 38280.8072
1128 -231.559442 0.112E-03 0.367639 0.874E-03 0.008439 0.155E-04 38295.5080
1130 -231.559442 0.112E-03 0.367632 0.873E-03 0.008440 0.154E-04 38307.3337
1132 -231.559438 0.112E-03 0.367599 0.872E-03 0.008439 0.154E-04 38322.5481
1133 -231.559436 0.112E-03 0.367582 0.871E-03 0.008439 0.154E-04 38323.9195
1134 -231.559443 0.112E-03 0.367646 0.872E-03 0.008440 0.154E-04 38325.8074
1135 -231.559438 0.112E-03 0.367607 0.873E-03 0.008439 0.154E-04 38329.2009
1136 -231.559443 0.112E-03 0.367648 0.873E-03 0.008440 0.154E-04 38334.1855
1137 -231.559441 0.112E-03 0.367639 0.872E-03 0.008439 0.154E-04 38339.8543
1138 -231.559438 0.112E-03 0.367613 0.872E-03 0.008439 0.154E-04 38350.7552
1139 -231.559438 0.112E-03 0.367618 0.871E-03 0.008439 0.154E-04 38353.8259
1140 -231.559441 0.112E-03 0.367637 0.870E-03 0.008439 0.154E-04 38361.3046
1141 -231.559446 0.112E-03 0.367678 0.871E-03 0.008440 0.154E-04 38364.2611
1142 -231.559443 0.112E-03 0.367649 0.870E-03 0.008439 0.154E-04 38378.4663
1144 -231.559445 0.111E-03 0.367672 0.870E-03 0.008440 0.154E-04 38386.9843
1145 -231.559448 0.111E-03 0.367695 0.869E-03 0.008440 0.154E-04 38404.9517
1147 -231.559445 0.111E-03 0.367669 0.868E-03 0.008439 0.153E-04 38413.5786
1148 -231.559446 0.111E-03 0.367678 0.867E-03 0.008440 0.153E-04 38416.1811
1149 -231.559447 0.111E-03 0.367682 0.867E-03 0.008440 0.153E-04 38433.2823
1151 -231.559449 0.111E-03 0.367688 0.865E-03 0.008440 0.153E-04 38446.1907
1152 -231.559446 0.111E-03 0.367665 0.865E-03 0.008440 0.153E-04 38459.9667
1154 -231.559439 0.111E-03 0.367618 0.864E-03 0.008439 0.153E-04 38466.0802
1155 -231.559439 0.111E-03 0.367621 0.863E-03 0.008439 0.153E-04 38477.4245
1156 -231.559435 0.111E-03 0.367595 0.863E-03 0.008438 0.153E-04 38486.3075
1158 -231.559433 0.110E-03 0.367574 0.862E-03 0.008438 0.152E-04 38493.4695
1159 -231.559430 0.110E-03 0.367548 0.861E-03 0.008437 0.152E-04 38502.6278
1161 -231.559432 0.110E-03 0.367582 0.861E-03 0.008437 0.152E-04 38515.3471
1163 -231.559429 0.110E-03 0.367556 0.860E-03 0.008437 0.152E-04 38528.8710
1164 -231.559426 0.110E-03 0.367536 0.859E-03 0.008437 0.152E-04 38530.6933
1165 -231.559422 0.110E-03 0.367503 0.859E-03 0.008436 0.152E-04 38543.5938
1166 -231.559423 0.110E-03 0.367517 0.858E-03 0.008436 0.152E-04 38553.6013
1167 -231.559422 0.110E-03 0.367507 0.858E-03 0.008436 0.152E-04 38570.0783
1169 -231.559420 0.110E-03 0.367498 0.857E-03 0.008436 0.151E-04 38577.6394
1171 -231.559420 0.110E-03 0.367496 0.856E-03 0.008436 0.151E-04 38596.7199
1173 -231.559420 0.109E-03 0.367494 0.854E-03 0.008436 0.151E-04 38601.4012
1174 -231.559422 0.109E-03 0.367515 0.854E-03 0.008436 0.151E-04 38604.9234
1175 -231.559427 0.109E-03 0.367543 0.853E-03 0.008437 0.151E-04 38624.0537
1176 -231.559430 0.109E-03 0.367568 0.853E-03 0.008437 0.151E-04 38628.6195
1177 -231.559430 0.109E-03 0.367578 0.852E-03 0.008437 0.151E-04 38630.4175
1178 -231.559439 0.110E-03 0.367632 0.853E-03 0.008439 0.151E-04 38649.7060
1179 -231.559448 0.110E-03 0.367688 0.854E-03 0.008440 0.152E-04 38654.6847
1181 -231.559447 0.110E-03 0.367693 0.853E-03 0.008440 0.152E-04 38661.4921
1182 -231.559445 0.110E-03 0.367677 0.852E-03 0.008440 0.152E-04 38665.6698
1183 -231.559445 0.109E-03 0.367676 0.852E-03 0.008440 0.151E-04 38675.8118
1185 -231.559454 0.109E-03 0.367738 0.852E-03 0.008441 0.151E-04 38682.0806
1186 -231.559453 0.109E-03 0.367733 0.851E-03 0.008441 0.151E-04 38686.2012
1187 -231.559456 0.109E-03 0.367745 0.850E-03 0.008441 0.151E-04 38693.2548
1188 -231.559449 0.109E-03 0.367698 0.851E-03 0.008440 0.151E-04 38706.8204
1189 -231.559451 0.109E-03 0.367710 0.850E-03 0.008440 0.151E-04 38711.4139
1190 -231.559448 0.109E-03 0.367682 0.850E-03 0.008440 0.151E-04 38730.1378
1192 -231.559455 0.109E-03 0.367739 0.850E-03 0.008441 0.151E-04 38746.0240
1193 -231.559456 0.109E-03 0.367743 0.849E-03 0.008441 0.151E-04 38756.1913
1194 -231.559454 0.109E-03 0.367723 0.848E-03 0.008441 0.151E-04 38759.1033
1195 -231.559454 0.109E-03 0.367728 0.848E-03 0.008441 0.151E-04 38765.2620
1196 -231.559456 0.109E-03 0.367737 0.847E-03 0.008441 0.151E-04 38784.7464
1199 -231.559454 0.109E-03 0.367724 0.846E-03 0.008441 0.150E-04 38791.8346
1200 -231.559451 0.109E-03 0.367702 0.845E-03 0.008441 0.150E-04 38816.0899
1203 -231.559449 0.108E-03 0.367700 0.844E-03 0.008440 0.150E-04 38831.5355
1204 -231.559446 0.108E-03 0.367677 0.844E-03 0.008440 0.150E-04 38840.7843
1206 -231.559451 0.108E-03 0.367728 0.843E-03 0.008440 0.150E-04 38846.3507
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
8.440399234047902E-003
-------
.. >>>>> [ RES MEM : 9.255894 GB ] [ VIRT MEM : 18.947639 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 105238.885207 s ] [ CPU TIME: 7276888.345071 s ] <<<<< ..
* Number of generators 5242877
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 9.333942 GB ] [ VIRT MEM : 19.026749 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 105239.007665 s ] [ CPU TIME: 7276888.466692 s ] <<<<< ..
* Number of selectors 5242877
* pt2_n_tasks_max 525
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9356880564700590
Summary at N_det = 5242880
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.50518394
# PT2 -0.05426736 0.00010832
# rPT2 -0.05381316 0.00010741
#
# E+PT2 -231.55945130 0.00010832
# E+rPT2 -231.55899710 0.00010741
# ============ =============================
N_det = 5242880
N_states = 1
* State 1
< S^2 > = 4.142464367387799E-003
E = -231.505183940474
Variance = 0.367728047490196 +/- 8.433772340872474E-004
PT norm = 9.187164543017558E-002 +/- 8.156769836919635E-005
PT2 = -5.426736203875527E-002 +/- 1.083215311866634E-004
rPT2 = -5.381315750536529E-002 +/- 1.074149064921814E-004
E+PT2 = -231.559451302513 +/- 1.083215311866634E-004
E+rPT2 = -231.558997097979 +/- 1.074149064921814E-004
-----
Energy components
=================
State 1
---------
Vnn = 203.879818464995
Ven = -945.359495202718
Vee = 278.581439244425
Vecp = 0.000000000000000E+000
T = 231.393053552825
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0619 -231.58102567
-0.0704 -231.58224560
-0.0799 -231.58160251
-0.0902 -231.58169330
-0.1020 -231.58148012
-0.1163 -231.58026368
-0.1321 -231.58025751
=========== ===================
* Number of unique alpha determinants 674501
* Number of unique beta determinants 674363
.. >>>>> [ RES MEM : 10.438099 GB ] [ VIRT MEM : 20.403332 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 117858.124718 s ] [ CPU TIME: 7290924.764004 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) 18.22805481404066
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -231.5051839405 0.004142 0.176E-02
1 -231.5154176917 0.003670 0.164E-03
2 -231.5156211007 0.003676 0.114E-04
3 -231.5156512326 0.003693 0.159E-05
4 -231.5156571954 0.003688 0.366E-06
5 -231.5156585680 0.003679 0.768E-07
6 -231.5156588548 0.003675 0.177E-07
7 -231.5156589229 0.003673 0.374E-08
8 -231.5156589374 0.003673 0.736E-09
9 -231.5156589401 0.003672 0.143E-09
10 -231.5156589406 0.003672 0.294E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 20.702465 GB ] [ VIRT MEM : 32.405704 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 170858.688027 s ] [ CPU TIME: 7349404.091055 s ] <<<<< ..
.. >>>>> [ RES MEM : 9.765034 GB ] [ VIRT MEM : 19.591236 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 170859.822148 s ] [ CPU TIME: 7349411.883087 s ] <<<<< ..
* Energy of state 1 -231.5156589405649
* S^2 of state 1 0.3672006070998114E-02
* Saved determinants 10485760
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 9.751362 GB ] [ VIRT MEM : 19.591236 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 170933.124932 s ] [ CPU TIME: 7349912.134830 s ] <<<<< ..
* Number of generators 10485732
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 10.025249 GB ] [ VIRT MEM : 19.998848 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 170938.610938 s ] [ CPU TIME: 7350082.953449 s ] <<<<< ..
* Number of selectors 10485732
* pt2_n_tasks_max 870
* PT2 Energy denominator -231.5156589405649
.. >>>>> [ RES MEM : 11.669651 GB ] [ VIRT MEM : 21.644207 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 170945.297408 s ] [ CPU TIME: 7350651.009246 s ] <<<<< ..
* Number of generators 10485732
* Number of comb teeth 100
.. >>>>> [ RES MEM : 11.825794 GB ] [ VIRT MEM : 21.800465 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 170945.462195 s ] [ CPU TIME: 7350651.173855 s ] <<<<< ..
* Number of selectors 10485732
* pt2_n_tasks_max 870
* Number of tasks 11081736
* Number of fragmented tasks 11314
* Number of threads for PT2 128
* Memory (Gb) 73.96371491119265
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -231.563780 0.125E-02 0.336954 0.124E-01 0.007226 0.113E-03 932.2816
4 -231.565071 0.165E-02 0.346683 0.137E-01 0.007398 0.200E-03 1113.6114
5 -231.564376 0.145E-02 0.341095 0.120E-01 0.007322 0.171E-03 1257.5750
6 -231.563322 0.161E-02 0.332540 0.132E-01 0.007192 0.195E-03 1425.5375
7 -231.563954 0.150E-02 0.338758 0.128E-01 0.007253 0.175E-03 1526.0062
8 -231.564321 0.135E-02 0.341849 0.115E-01 0.007295 0.157E-03 1672.7129
9 -231.564767 0.127E-02 0.344967 0.106E-01 0.007363 0.154E-03 1803.5092
10 -231.564032 0.136E-02 0.339812 0.108E-01 0.007255 0.178E-03 1822.0164
11 -231.564164 0.124E-02 0.341274 0.984E-02 0.007265 0.161E-03 1848.5404
12 -231.564213 0.113E-02 0.341189 0.895E-02 0.007278 0.148E-03 1922.9613
13 -231.564534 0.108E-02 0.344005 0.869E-02 0.007320 0.142E-03 1958.1946
14 -231.564631 0.101E-02 0.344671 0.806E-02 0.007332 0.132E-03 2026.4118
15 -231.564677 0.936E-03 0.345119 0.750E-02 0.007338 0.123E-03 2081.4978
17 -231.564027 0.939E-03 0.339750 0.757E-02 0.007257 0.122E-03 2109.3478
18 -231.563922 0.892E-03 0.339199 0.716E-02 0.007239 0.116E-03 2167.3144
19 -231.563897 0.844E-03 0.339177 0.677E-02 0.007234 0.110E-03 2247.1829
20 -231.563828 0.803E-03 0.338139 0.650E-02 0.007232 0.105E-03 2329.6604
21 -231.563629 0.790E-03 0.336918 0.628E-02 0.007201 0.105E-03 2333.1535
22 -231.563612 0.753E-03 0.336874 0.598E-02 0.007196 0.100E-03 2373.0900
23 -231.563890 0.777E-03 0.339008 0.614E-02 0.007234 0.104E-03 2395.9280
24 -231.563954 0.747E-03 0.339156 0.588E-02 0.007251 0.101E-03 2424.2156
25 -231.564274 0.786E-03 0.341098 0.597E-02 0.007302 0.110E-03 2442.3296
26 -231.564202 0.758E-03 0.340598 0.575E-02 0.007290 0.106E-03 2471.3273
27 -231.564142 0.731E-03 0.340562 0.553E-02 0.007275 0.103E-03 2544.4454
28 -231.563899 0.746E-03 0.338382 0.576E-02 0.007248 0.103E-03 2636.6441
29 -231.564037 0.733E-03 0.339408 0.566E-02 0.007266 0.101E-03 2665.6252
30 -231.563718 0.779E-03 0.336784 0.611E-02 0.007226 0.106E-03 2717.0033
31 -231.563870 0.770E-03 0.338450 0.616E-02 0.007237 0.103E-03 2737.6598
32 -231.563729 0.759E-03 0.337296 0.607E-02 0.007219 0.101E-03 2796.1115
33 -231.563961 0.771E-03 0.339163 0.618E-02 0.007250 0.103E-03 2820.5503
34 -231.563874 0.753E-03 0.338511 0.602E-02 0.007238 0.100E-03 2876.7177
35 -231.563796 0.735E-03 0.337785 0.589E-02 0.007230 0.977E-04 2891.3025
36 -231.563818 0.716E-03 0.337998 0.573E-02 0.007231 0.951E-04 2925.6415
37 -231.563876 0.698E-03 0.338250 0.558E-02 0.007242 0.932E-04 2941.8586
38 -231.564057 0.705E-03 0.339609 0.560E-02 0.007267 0.943E-04 2957.7287
39 -231.563997 0.689E-03 0.339145 0.547E-02 0.007258 0.922E-04 2978.9065
40 -231.563880 0.681E-03 0.338263 0.541E-02 0.007241 0.912E-04 3000.3500
41 -231.563934 0.666E-03 0.338602 0.529E-02 0.007249 0.893E-04 3035.6378
42 -231.563856 0.655E-03 0.337907 0.521E-02 0.007240 0.877E-04 3077.0266
43 -231.563759 0.647E-03 0.337193 0.513E-02 0.007227 0.866E-04 3104.3012
44 -231.563879 0.643E-03 0.338030 0.509E-02 0.007244 0.862E-04 3132.4007
45 -231.563790 0.635E-03 0.337421 0.503E-02 0.007230 0.850E-04 3157.3039
46 -231.563767 0.623E-03 0.337288 0.494E-02 0.007226 0.835E-04 3164.6094
47 -231.563674 0.617E-03 0.336645 0.488E-02 0.007213 0.828E-04 3176.1947
48 -231.563673 0.604E-03 0.336476 0.478E-02 0.007216 0.811E-04 3187.4431
49 -231.563574 0.600E-03 0.335713 0.474E-02 0.007203 0.804E-04 3214.9860
50 -231.563601 0.588E-03 0.335846 0.465E-02 0.007208 0.790E-04 3228.7031
51 -231.563561 0.578E-03 0.335692 0.456E-02 0.007200 0.778E-04 3258.6091
52 -231.563541 0.567E-03 0.335664 0.447E-02 0.007195 0.765E-04 3275.7904
53 -231.563472 0.561E-03 0.335362 0.438E-02 0.007182 0.768E-04 3280.4001
54 -231.563531 0.554E-03 0.335841 0.432E-02 0.007190 0.757E-04 3291.9502
55 -231.563464 0.548E-03 0.335451 0.426E-02 0.007179 0.751E-04 3323.7778
56 -231.563366 0.548E-03 0.334765 0.426E-02 0.007164 0.751E-04 3333.0321
58 -231.563445 0.532E-03 0.335344 0.413E-02 0.007176 0.730E-04 3344.9689
60 -231.563426 0.518E-03 0.335361 0.400E-02 0.007171 0.718E-04 3368.9578
61 -231.563317 0.521E-03 0.334419 0.405E-02 0.007158 0.718E-04 3386.1265
63 -231.563415 0.511E-03 0.335387 0.401E-02 0.007168 0.700E-04 3421.2976
65 -231.563374 0.496E-03 0.335000 0.390E-02 0.007164 0.680E-04 3432.6153
67 -231.563427 0.495E-03 0.335457 0.387E-02 0.007170 0.679E-04 3438.1029
68 -231.563404 0.488E-03 0.335113 0.383E-02 0.007170 0.669E-04 3460.3321
69 -231.563438 0.481E-03 0.335334 0.377E-02 0.007176 0.660E-04 3491.4203
71 -231.563496 0.472E-03 0.335738 0.370E-02 0.007184 0.649E-04 3497.3315
73 -231.563409 0.467E-03 0.335076 0.366E-02 0.007172 0.641E-04 3520.1861
74 -231.563280 0.479E-03 0.334047 0.376E-02 0.007155 0.654E-04 3542.6853
75 -231.563277 0.472E-03 0.334083 0.371E-02 0.007154 0.645E-04 3544.2027
76 -231.563284 0.466E-03 0.334250 0.366E-02 0.007153 0.637E-04 3556.1148
77 -231.563226 0.464E-03 0.333721 0.365E-02 0.007147 0.632E-04 3586.2074
78 -231.563189 0.461E-03 0.333424 0.363E-02 0.007142 0.628E-04 3596.2644
80 -231.563393 0.472E-03 0.335016 0.372E-02 0.007168 0.640E-04 3629.8166
81 -231.563387 0.466E-03 0.334897 0.367E-02 0.007169 0.632E-04 3638.3757
82 -231.563300 0.469E-03 0.334179 0.370E-02 0.007158 0.634E-04 3649.9858
84 -231.563348 0.459E-03 0.334432 0.362E-02 0.007167 0.622E-04 3677.3693
85 -231.563396 0.456E-03 0.334810 0.359E-02 0.007173 0.618E-04 3691.5550
86 -231.563391 0.448E-03 0.334739 0.353E-02 0.007173 0.608E-04 3703.0154
87 -231.563319 0.449E-03 0.334177 0.354E-02 0.007164 0.609E-04 3728.9372
88 -231.563302 0.444E-03 0.333928 0.351E-02 0.007163 0.602E-04 3731.6199
89 -231.563290 0.439E-03 0.333845 0.347E-02 0.007162 0.595E-04 3746.7992
90 -231.563395 0.447E-03 0.334711 0.354E-02 0.007175 0.603E-04 3748.8999
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846 -231.562903 0.134E-03 0.329233 0.106E-02 0.007138 0.183E-04 7687.4303
849 -231.562898 0.134E-03 0.329185 0.106E-02 0.007138 0.183E-04 7691.9065
851 -231.562899 0.134E-03 0.329197 0.106E-02 0.007138 0.182E-04 7699.0129
856 -231.562904 0.133E-03 0.329227 0.105E-02 0.007139 0.181E-04 7704.3420
860 -231.562908 0.134E-03 0.329266 0.105E-02 0.007139 0.181E-04 7711.1854
861 -231.562911 0.133E-03 0.329287 0.105E-02 0.007139 0.181E-04 7712.2603
866 -231.562908 0.133E-03 0.329238 0.105E-02 0.007139 0.181E-04 7718.8862
872 -231.562922 0.132E-03 0.329330 0.104E-02 0.007141 0.180E-04 7723.8342
873 -231.562915 0.132E-03 0.329270 0.104E-02 0.007141 0.180E-04 7739.7004
877 -231.562923 0.132E-03 0.329343 0.104E-02 0.007142 0.180E-04 7748.7705
880 -231.562925 0.132E-03 0.329335 0.104E-02 0.007142 0.179E-04 7751.5102
883 -231.562920 0.132E-03 0.329294 0.104E-02 0.007142 0.179E-04 7754.4349
885 -231.562923 0.132E-03 0.329306 0.104E-02 0.007142 0.179E-04 7763.2866
888 -231.562917 0.131E-03 0.329242 0.104E-02 0.007142 0.178E-04 7770.5950
893 -231.562929 0.131E-03 0.329317 0.103E-02 0.007144 0.178E-04 7774.6867
894 -231.562932 0.131E-03 0.329345 0.103E-02 0.007144 0.178E-04 7782.0813
896 -231.562929 0.130E-03 0.329310 0.103E-02 0.007144 0.178E-04 7792.3903
898 -231.562931 0.130E-03 0.329322 0.103E-02 0.007144 0.177E-04 7799.5655
899 -231.562930 0.130E-03 0.329307 0.103E-02 0.007144 0.177E-04 7814.4695
905 -231.562940 0.129E-03 0.329365 0.102E-02 0.007146 0.176E-04 7820.5727
911 -231.562926 0.129E-03 0.329259 0.102E-02 0.007144 0.176E-04 7822.5876
916 -231.562919 0.129E-03 0.329203 0.102E-02 0.007143 0.175E-04 7828.5647
918 -231.562928 0.129E-03 0.329279 0.101E-02 0.007144 0.175E-04 7833.7981
920 -231.562907 0.129E-03 0.329118 0.102E-02 0.007141 0.176E-04 7844.5853
923 -231.562905 0.129E-03 0.329103 0.101E-02 0.007141 0.175E-04 7852.9311
927 -231.562926 0.129E-03 0.329269 0.101E-02 0.007144 0.175E-04 7856.8018
929 -231.562924 0.128E-03 0.329236 0.101E-02 0.007143 0.175E-04 7859.6580
932 -231.562924 0.128E-03 0.329238 0.101E-02 0.007143 0.174E-04 7871.3160
935 -231.562921 0.128E-03 0.329214 0.101E-02 0.007143 0.174E-04 7875.8474
942 -231.562917 0.127E-03 0.329185 0.100E-02 0.007142 0.173E-04 7876.8739
943 -231.562919 0.127E-03 0.329199 0.100E-02 0.007143 0.173E-04 7894.1935
945 -231.562917 0.127E-03 0.329177 0.999E-03 0.007143 0.172E-04 7897.4990
947 -231.562918 0.127E-03 0.329192 0.100E-02 0.007142 0.172E-04 7902.9651
948 -231.562909 0.127E-03 0.329124 0.100E-02 0.007141 0.173E-04 7904.4147
949 -231.562907 0.127E-03 0.329100 0.100E-02 0.007141 0.172E-04 7908.2968
950 -231.562905 0.127E-03 0.329083 0.100E-02 0.007141 0.172E-04 7920.6877
955 -231.562895 0.126E-03 0.329027 0.998E-03 0.007139 0.172E-04 7923.8676
958 -231.562892 0.126E-03 0.329006 0.995E-03 0.007139 0.171E-04 7926.6524
965 -231.562890 0.125E-03 0.328987 0.991E-03 0.007139 0.171E-04 7946.0360
966 -231.562886 0.125E-03 0.328962 0.990E-03 0.007138 0.170E-04 7947.3937
967 -231.562889 0.125E-03 0.328979 0.989E-03 0.007139 0.170E-04 7949.8726
970 -231.562883 0.125E-03 0.328935 0.987E-03 0.007138 0.170E-04 7954.1206
971 -231.562888 0.125E-03 0.328979 0.987E-03 0.007138 0.170E-04 7957.3901
979 -231.562879 0.124E-03 0.328940 0.981E-03 0.007137 0.169E-04 7967.3784
981 -231.562876 0.124E-03 0.328909 0.980E-03 0.007136 0.169E-04 7971.7886
982 -231.562875 0.124E-03 0.328909 0.979E-03 0.007136 0.169E-04 7973.2734
983 -231.562869 0.124E-03 0.328860 0.979E-03 0.007135 0.169E-04 7975.2790
984 -231.562868 0.124E-03 0.328864 0.978E-03 0.007135 0.169E-04 7979.3577
991 -231.562877 0.124E-03 0.328916 0.975E-03 0.007136 0.168E-04 7981.5136
992 -231.562881 0.123E-03 0.328943 0.975E-03 0.007137 0.168E-04 8003.6656
996 -231.562877 0.124E-03 0.328927 0.976E-03 0.007136 0.168E-04 8006.1828
998 -231.562882 0.123E-03 0.328962 0.975E-03 0.007137 0.168E-04 8008.8890
1004 -231.562853 0.123E-03 0.328781 0.970E-03 0.007133 0.167E-04 8026.4053
1013 -231.562850 0.122E-03 0.328745 0.962E-03 0.007132 0.166E-04 8029.2305
1021 -231.562841 0.122E-03 0.328691 0.963E-03 0.007131 0.166E-04 8032.0536
1023 -231.562846 0.122E-03 0.328738 0.963E-03 0.007131 0.166E-04 8033.3516
1024 -231.562847 0.122E-03 0.328745 0.962E-03 0.007131 0.165E-04 8050.2250
1026 -231.562836 0.122E-03 0.328663 0.963E-03 0.007130 0.166E-04 8053.5039
1027 -231.562837 0.122E-03 0.328676 0.962E-03 0.007130 0.165E-04 8056.0588
1029 -231.562832 0.122E-03 0.328635 0.960E-03 0.007129 0.165E-04 8057.5706
1030 -231.562824 0.122E-03 0.328579 0.961E-03 0.007128 0.165E-04 8061.3871
1040 -231.562817 0.122E-03 0.328514 0.961E-03 0.007127 0.166E-04 8076.8562
1042 -231.562816 0.122E-03 0.328518 0.960E-03 0.007127 0.165E-04 8095.4612
1057 -231.562766 0.121E-03 0.328134 0.955E-03 0.007120 0.165E-04 8101.9926
1058 -231.562764 0.121E-03 0.328114 0.954E-03 0.007120 0.164E-04 8104.1941
1060 -231.562767 0.121E-03 0.328126 0.953E-03 0.007121 0.164E-04 8111.5080
1062 -231.562764 0.121E-03 0.328095 0.952E-03 0.007120 0.164E-04 8128.4606
1070 -231.562784 0.120E-03 0.328248 0.948E-03 0.007123 0.163E-04 8130.7785
1072 -231.562783 0.120E-03 0.328255 0.946E-03 0.007123 0.163E-04 8135.5446
1080 -231.562772 0.119E-03 0.328158 0.943E-03 0.007122 0.162E-04 8146.6984
1084 -231.562770 0.119E-03 0.328139 0.940E-03 0.007121 0.162E-04 8156.9790
1085 -231.562770 0.119E-03 0.328138 0.939E-03 0.007121 0.162E-04 8158.2832
1090 -231.562772 0.119E-03 0.328148 0.937E-03 0.007122 0.161E-04 8162.3717
1097 -231.562774 0.118E-03 0.328172 0.935E-03 0.007122 0.161E-04 8177.6226
1099 -231.562779 0.119E-03 0.328218 0.937E-03 0.007122 0.161E-04 8183.0827
1104 -231.562777 0.118E-03 0.328216 0.936E-03 0.007122 0.161E-04 8186.5708
1111 -231.562776 0.118E-03 0.328198 0.933E-03 0.007122 0.161E-04 8198.2868
1117 -231.562777 0.118E-03 0.328234 0.931E-03 0.007122 0.160E-04 8212.8497
1119 -231.562772 0.118E-03 0.328192 0.930E-03 0.007121 0.160E-04 8223.4871
1127 -231.562769 0.117E-03 0.328171 0.926E-03 0.007120 0.159E-04 8230.9565
1129 -231.562773 0.117E-03 0.328192 0.924E-03 0.007121 0.159E-04 8232.0585
1130 -231.562769 0.117E-03 0.328171 0.924E-03 0.007120 0.159E-04 8234.6570
1133 -231.562765 0.117E-03 0.328137 0.922E-03 0.007120 0.159E-04 8245.6223
1141 -231.562755 0.117E-03 0.328059 0.922E-03 0.007119 0.158E-04 8249.8435
1147 -231.562752 0.116E-03 0.328022 0.919E-03 0.007119 0.158E-04 8270.3598
1149 -231.562752 0.116E-03 0.328025 0.919E-03 0.007118 0.158E-04 8271.3608
1155 -231.562750 0.116E-03 0.327999 0.915E-03 0.007118 0.157E-04 8274.6030
1158 -231.562750 0.116E-03 0.327995 0.912E-03 0.007118 0.157E-04 8277.0800
1160 -231.562752 0.115E-03 0.328014 0.911E-03 0.007119 0.157E-04 8281.3009
1161 -231.562753 0.115E-03 0.328020 0.910E-03 0.007119 0.157E-04 8284.4640
1163 -231.562753 0.115E-03 0.328027 0.909E-03 0.007119 0.157E-04 8287.4158
1169 -231.562745 0.115E-03 0.327957 0.908E-03 0.007118 0.156E-04 8297.1751
1171 -231.562735 0.115E-03 0.327887 0.908E-03 0.007116 0.156E-04 8300.7881
1179 -231.562721 0.115E-03 0.327762 0.904E-03 0.007115 0.156E-04 8315.4209
1185 -231.562725 0.114E-03 0.327794 0.900E-03 0.007115 0.155E-04 8328.0783
1190 -231.562724 0.114E-03 0.327781 0.897E-03 0.007115 0.154E-04 8329.6130
1192 -231.562721 0.113E-03 0.327771 0.896E-03 0.007115 0.154E-04 8333.2300
1193 -231.562721 0.113E-03 0.327763 0.895E-03 0.007115 0.154E-04 8335.5909
1194 -231.562722 0.113E-03 0.327771 0.894E-03 0.007115 0.154E-04 8339.2306
1200 -231.562736 0.112E-03 0.327860 0.887E-03 0.007117 0.153E-04 8348.5251
1203 -231.562733 0.112E-03 0.327831 0.886E-03 0.007117 0.152E-04 8352.5933
1209 -231.562735 0.112E-03 0.327844 0.882E-03 0.007117 0.152E-04 8353.8246
1212 -231.562737 0.111E-03 0.327844 0.880E-03 0.007118 0.151E-04 8366.7165
1218 -231.562742 0.111E-03 0.327895 0.876E-03 0.007118 0.151E-04 8383.3105
1225 -231.562736 0.111E-03 0.327837 0.873E-03 0.007117 0.150E-04 8385.1189
1227 -231.562734 0.110E-03 0.327820 0.872E-03 0.007117 0.150E-04 8387.2422
1229 -231.562739 0.110E-03 0.327865 0.871E-03 0.007118 0.150E-04 8391.5261
1234 -231.562730 0.110E-03 0.327815 0.870E-03 0.007116 0.150E-04 8398.6596
1236 -231.562726 0.110E-03 0.327780 0.869E-03 0.007116 0.150E-04 8412.6033
1244 -231.562729 0.109E-03 0.327830 0.865E-03 0.007116 0.149E-04 8418.4036
1254 -231.562732 0.109E-03 0.327867 0.861E-03 0.007116 0.148E-04 8430.2091
1257 -231.562723 0.109E-03 0.327795 0.860E-03 0.007115 0.148E-04 8434.0087
1259 -231.562722 0.109E-03 0.327793 0.859E-03 0.007115 0.148E-04 8436.7929
1263 -231.562727 0.108E-03 0.327827 0.857E-03 0.007115 0.147E-04 8443.5609
1269 -231.562716 0.108E-03 0.327736 0.855E-03 0.007114 0.147E-04 8448.9598
1276 -231.562713 0.108E-03 0.327717 0.852E-03 0.007113 0.146E-04 8471.5234
1288 -231.562721 0.107E-03 0.327795 0.849E-03 0.007114 0.146E-04 8481.4744
1292 -231.562717 0.107E-03 0.327766 0.847E-03 0.007114 0.146E-04 8485.2060
1295 -231.562717 0.107E-03 0.327766 0.846E-03 0.007114 0.146E-04 8488.8937
1298 -231.562717 0.107E-03 0.327758 0.845E-03 0.007113 0.145E-04 8496.2241
1301 -231.562716 0.107E-03 0.327760 0.843E-03 0.007113 0.145E-04 8501.0610
1312 -231.562711 0.106E-03 0.327737 0.840E-03 0.007112 0.144E-04 8504.7299
1313 -231.562714 0.106E-03 0.327749 0.839E-03 0.007113 0.144E-04 8508.7135
1318 -231.562721 0.105E-03 0.327807 0.834E-03 0.007114 0.143E-04 8523.6186
1326 -231.562711 0.105E-03 0.327748 0.833E-03 0.007112 0.143E-04 8535.3910
1330 -231.562703 0.105E-03 0.327679 0.831E-03 0.007111 0.142E-04 8536.8754
1333 -231.562707 0.105E-03 0.327714 0.830E-03 0.007112 0.142E-04 8539.5541
1338 -231.562717 0.105E-03 0.327799 0.830E-03 0.007113 0.142E-04 8548.7472
1341 -231.562715 0.105E-03 0.327779 0.829E-03 0.007113 0.142E-04 8555.1021
1354 -231.562706 0.105E-03 0.327717 0.828E-03 0.007111 0.142E-04 8556.9218
1356 -231.562707 0.104E-03 0.327721 0.827E-03 0.007112 0.142E-04 8558.2781
1357 -231.562705 0.104E-03 0.327702 0.826E-03 0.007111 0.142E-04 8573.3713
1359 -231.562704 0.104E-03 0.327692 0.825E-03 0.007111 0.141E-04 8581.9229
1368 -231.562701 0.104E-03 0.327685 0.822E-03 0.007111 0.141E-04 8588.7217
1370 -231.562704 0.104E-03 0.327703 0.821E-03 0.007111 0.141E-04 8590.7135
1377 -231.562703 0.104E-03 0.327678 0.821E-03 0.007111 0.141E-04 8600.1881
1380 -231.562707 0.104E-03 0.327706 0.820E-03 0.007112 0.141E-04 8615.0009
1394 -231.562712 0.103E-03 0.327758 0.817E-03 0.007113 0.140E-04 8625.6330
1400 -231.562713 0.103E-03 0.327747 0.814E-03 0.007113 0.140E-04 8647.9773
1416 -231.562705 0.103E-03 0.327661 0.810E-03 0.007112 0.139E-04 8651.6910
1428 -231.562697 0.102E-03 0.327595 0.808E-03 0.007111 0.139E-04 8667.1904
1433 -231.562701 0.102E-03 0.327630 0.807E-03 0.007112 0.139E-04 8674.2866
1436 -231.562702 0.102E-03 0.327637 0.806E-03 0.007112 0.138E-04 8677.0844
1446 -231.562699 0.102E-03 0.327623 0.803E-03 0.007111 0.138E-04 8688.1035
1447 -231.562697 0.102E-03 0.327609 0.802E-03 0.007111 0.138E-04 8691.7428
1450 -231.562688 0.101E-03 0.327528 0.796E-03 0.007110 0.136E-04 8697.0182
1455 -231.562690 0.100E-03 0.327539 0.794E-03 0.007110 0.136E-04 8698.4428
1459 -231.562683 0.100E-03 0.327487 0.794E-03 0.007109 0.136E-04 8703.6424
1471 -231.562683 0.100E-03 0.327478 0.793E-03 0.007110 0.136E-04 8718.5748
1477 -231.562691 0.100E-03 0.327546 0.792E-03 0.007111 0.136E-04 8731.5790
1489 -231.562695 0.999E-04 0.327587 0.788E-03 0.007111 0.136E-04 8746.4481
1492 -231.562699 0.998E-04 0.327624 0.788E-03 0.007111 0.136E-04 8749.7288
1495 -231.562693 0.997E-04 0.327584 0.788E-03 0.007110 0.135E-04 8751.1491
1498 -231.562693 0.995E-04 0.327584 0.786E-03 0.007110 0.135E-04 8755.2255
1518 -231.562669 0.991E-04 0.327383 0.783E-03 0.007108 0.134E-04 8770.3570
1529 -231.562673 0.988E-04 0.327424 0.781E-03 0.007108 0.134E-04 8782.1077
1530 -231.562676 0.988E-04 0.327441 0.780E-03 0.007108 0.134E-04 8783.2061
1536 -231.562673 0.985E-04 0.327416 0.778E-03 0.007108 0.134E-04 8791.1681
1539 -231.562678 0.984E-04 0.327448 0.777E-03 0.007109 0.134E-04 8802.0465
1547 -231.562679 0.980E-04 0.327454 0.774E-03 0.007109 0.133E-04 8803.1600
1551 -231.562670 0.979E-04 0.327391 0.773E-03 0.007108 0.133E-04 8807.6185
1566 -231.562675 0.974E-04 0.327435 0.769E-03 0.007108 0.132E-04 8823.0424
1577 -231.562670 0.970E-04 0.327381 0.766E-03 0.007108 0.132E-04 8833.9460
1585 -231.562672 0.967E-04 0.327413 0.764E-03 0.007108 0.131E-04 8843.3278
1592 -231.562669 0.965E-04 0.327386 0.762E-03 0.007108 0.131E-04 8847.9196
1593 -231.562666 0.965E-04 0.327362 0.762E-03 0.007107 0.131E-04 8849.0275
1596 -231.562657 0.953E-04 0.327271 0.755E-03 0.007106 0.129E-04 8853.1641
1602 -231.562662 0.950E-04 0.327326 0.753E-03 0.007107 0.129E-04 8857.9461
1616 -231.562655 0.946E-04 0.327262 0.749E-03 0.007106 0.128E-04 8873.8029
1626 -231.562656 0.942E-04 0.327258 0.746E-03 0.007106 0.127E-04 8890.8261
1634 -231.562661 0.938E-04 0.327302 0.743E-03 0.007107 0.127E-04 8895.4654
1635 -231.562661 0.938E-04 0.327300 0.743E-03 0.007107 0.127E-04 8915.9497
1665 -231.562648 0.927E-04 0.327179 0.734E-03 0.007106 0.126E-04 8919.6345
1676 -231.562645 0.922E-04 0.327141 0.730E-03 0.007105 0.125E-04 8921.6835
1685 -231.562642 0.919E-04 0.327129 0.728E-03 0.007105 0.125E-04 8922.6907
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
7.104822276007104E-003
-------
.. >>>>> [ RES MEM : 10.839077 GB ] [ VIRT MEM : 21.049755 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 179910.958325 s ] [ CPU TIME: 8486991.869433 s ] <<<<< ..
* Number of generators 10485732
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 10.758560 GB ] [ VIRT MEM : 20.968510 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 179911.232589 s ] [ CPU TIME: 8486992.142646 s ] <<<<< ..
* Number of selectors 10485732
* pt2_n_tasks_max 870
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9444666518438812
Summary at N_det = 10485760
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.51565894
# PT2 -0.04698311 0.00009194
# rPT2 -0.04665166 0.00009129
#
# E+PT2 -231.56264205 0.00009194
# E+rPT2 -231.56231060 0.00009129
# ============ =============================
N_det = 10485760
N_states = 1
* State 1
< S^2 > = 3.672006070998114E-003
E = -231.515658940565
Variance = 0.327129259221780 +/- 7.276606490775598E-004
PT norm = 8.429010781821972E-002 +/- 7.391697262921441E-005
PT2 = -4.698311045088846E-002 +/- 9.193996505764686E-005
rPT2 = -4.665165870689503E-002 +/- 9.129135619653482E-005
E+PT2 = -231.562642051016 +/- 9.193996505764686E-005
E+rPT2 = -231.562310599272 +/- 9.129135619653482E-005
-----
Energy components
=================
State 1
---------
Vnn = 203.879818464995
Ven = -945.364311863366
Vee = 278.557828799451
Vecp = 0.000000000000000E+000
T = 231.411005658355
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0538 -231.58389551
-0.0619 -231.58248063
-0.0704 -231.58264704
-0.0799 -231.58210375
-0.0902 -231.58203422
-0.1020 -231.58179783
-0.1163 -231.58079816
=========== ===================
* Number of unique alpha determinants 1155107
* Number of unique beta determinants 1155209
.. >>>>> [ RES MEM : 14.228882 GB ] [ VIRT MEM : 24.324894 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 180328.237793 s ] [ CPU TIME: 8490385.012720 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 20971520
* Number of threads for diagonalization 128
* Memory(Gb) 35.43875939399004
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -231.5156589405 0.003672 0.155E-02
1 -231.5250039392 0.003206 0.101E-03
2 -231.5251755145 0.003204 0.791E-05
3 -231.5251996783 0.003217 0.129E-05
4 -231.5252047276 0.003215 0.288E-06
5 -231.5252057953 0.003209 0.643E-07
6 -231.5252060327 0.003206 0.168E-07
7 -231.5252060953 0.003205 0.402E-08
8 -231.5252061103 0.003204 0.837E-09
9 -231.5252061134 0.003204 0.179E-09
10 -231.5252061140 0.003204 0.397E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 36.112400 GB ] [ VIRT MEM : 49.961128 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 183661.380123 s ] [ CPU TIME: 8505340.602363 s ] <<<<< ..
.. >>>>> [ RES MEM : 14.081093 GB ] [ VIRT MEM : 24.177418 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 183663.706416 s ] [ CPU TIME: 8505342.916814 s ] <<<<< ..
* Energy of state 1 -231.5252061140316
* S^2 of state 1 0.3203687356132370E-02
* Saved determinants 20971520
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 14.059036 GB ] [ VIRT MEM : 24.138264 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 183804.831616 s ] [ CPU TIME: 8506282.726144 s ] <<<<< ..
* Number of generators 20971445
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 14.439381 GB ] [ VIRT MEM : 24.679890 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 183816.973913 s ] [ CPU TIME: 8506535.624363 s ] <<<<< ..
* Number of selectors 20971445
* pt2_n_tasks_max 870
* PT2 Energy denominator -231.5252061140316
.. >>>>> [ RES MEM : 17.964706 GB ] [ VIRT MEM : 28.197498 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 183831.716339 s ] [ CPU TIME: 8507755.946433 s ] <<<<< ..
* Number of generators 20971445
* Number of comb teeth 100
.. >>>>> [ RES MEM : 17.964706 GB ] [ VIRT MEM : 28.197498 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 183832.039497 s ] [ CPU TIME: 8507756.269422 s ] <<<<< ..
* Number of selectors 20971445
* pt2_n_tasks_max 870
* Number of tasks 21601845
* Number of fragmented tasks 12182
* Number of threads for PT2 128
* Memory (Gb) 75.10707266312093
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -231.563187 0.199E-02 0.267188 0.170E-01 0.005684 0.253E-03 1855.5072
4 -231.564972 0.237E-02 0.282559 0.204E-01 0.005899 0.290E-03 2232.1164
5 -231.566658 0.254E-02 0.295618 0.208E-01 0.006120 0.323E-03 2530.5442
6 -231.565168 0.258E-02 0.285227 0.200E-01 0.005900 0.348E-03 2891.6233
7 -231.564806 0.220E-02 0.281649 0.172E-01 0.005868 0.293E-03 3021.1255
8 -231.565503 0.202E-02 0.287684 0.161E-01 0.005948 0.266E-03 3332.9653
9 -231.566280 0.195E-02 0.294788 0.159E-01 0.006034 0.249E-03 3654.3452
10 -231.566959 0.187E-02 0.299379 0.149E-01 0.006135 0.245E-03 3710.6733
11 -231.567156 0.170E-02 0.300703 0.135E-01 0.006164 0.223E-03 3746.8776
12 -231.567271 0.155E-02 0.301534 0.124E-01 0.006181 0.204E-03 3889.8499
13 -231.567736 0.150E-02 0.304978 0.119E-01 0.006246 0.198E-03 3943.4857
14 -231.567075 0.154E-02 0.300414 0.119E-01 0.006148 0.208E-03 4098.5510
15 -231.566826 0.146E-02 0.298548 0.112E-01 0.006113 0.197E-03 4209.3278
16 -231.566693 0.136E-02 0.297614 0.105E-01 0.006092 0.185E-03 4214.2499
17 -231.566592 0.128E-02 0.296319 0.996E-02 0.006086 0.174E-03 4277.4982
18 -231.566754 0.122E-02 0.297345 0.944E-02 0.006110 0.165E-03 4348.0557
19 -231.566744 0.115E-02 0.296968 0.893E-02 0.006113 0.156E-03 4520.1431
20 -231.566432 0.114E-02 0.294930 0.874E-02 0.006065 0.155E-03 4679.9885
21 -231.566455 0.108E-02 0.294974 0.831E-02 0.006069 0.148E-03 4693.2661
22 -231.566306 0.104E-02 0.293830 0.801E-02 0.006050 0.142E-03 4761.0476
23 -231.566248 0.996E-03 0.293861 0.763E-02 0.006035 0.136E-03 4798.4053
24 -231.566055 0.973E-03 0.292447 0.744E-02 0.006009 0.133E-03 4879.5404
25 -231.565835 0.959E-03 0.291105 0.726E-02 0.005974 0.132E-03 4907.3593
26 -231.565566 0.961E-03 0.288794 0.735E-02 0.005942 0.132E-03 4958.1894
27 -231.565700 0.935E-03 0.289801 0.715E-02 0.005959 0.128E-03 5097.6327
28 -231.565861 0.915E-03 0.291227 0.703E-02 0.005979 0.125E-03 5244.5340
29 -231.565754 0.889E-03 0.290047 0.689E-02 0.005971 0.120E-03 5336.8094
30 -231.565723 0.859E-03 0.289608 0.667E-02 0.005969 0.116E-03 5469.2662
31 -231.565925 0.856E-03 0.290938 0.660E-02 0.005999 0.116E-03 5521.2204
32 -231.566128 0.853E-03 0.292530 0.659E-02 0.006026 0.116E-03 5610.6501
33 -231.566135 0.827E-03 0.292768 0.639E-02 0.006024 0.112E-03 5640.3450
34 -231.565911 0.832E-03 0.291090 0.641E-02 0.005993 0.113E-03 5775.9984
35 -231.565864 0.809E-03 0.290685 0.624E-02 0.005988 0.110E-03 5805.8656
36 -231.565777 0.791E-03 0.289904 0.611E-02 0.005977 0.107E-03 5849.1213
37 -231.566079 0.827E-03 0.292287 0.641E-02 0.006016 0.111E-03 5903.5760
38 -231.566064 0.806E-03 0.292350 0.624E-02 0.006010 0.109E-03 5924.1788
39 -231.566072 0.785E-03 0.292504 0.608E-02 0.006010 0.106E-03 5965.3214
40 -231.566058 0.765E-03 0.292273 0.593E-02 0.006010 0.103E-03 6008.2879
41 -231.566194 0.759E-03 0.293581 0.593E-02 0.006023 0.102E-03 6069.6117
42 -231.566196 0.740E-03 0.293615 0.578E-02 0.006023 0.991E-04 6154.7250
43 -231.566229 0.723E-03 0.293765 0.565E-02 0.006029 0.969E-04 6231.0512
44 -231.566231 0.707E-03 0.293494 0.552E-02 0.006034 0.948E-04 6265.8161
45 -231.566230 0.691E-03 0.293684 0.541E-02 0.006030 0.927E-04 6310.4122
46 -231.566357 0.688E-03 0.294704 0.538E-02 0.006046 0.920E-04 6314.1363
47 -231.566469 0.682E-03 0.295811 0.538E-02 0.006059 0.909E-04 6373.0658
48 -231.566440 0.669E-03 0.295512 0.528E-02 0.006056 0.893E-04 6403.0965
49 -231.566318 0.667E-03 0.294717 0.523E-02 0.006038 0.893E-04 6413.4123
50 -231.566383 0.656E-03 0.295027 0.513E-02 0.006050 0.883E-04 6501.8985
51 -231.566318 0.646E-03 0.294477 0.506E-02 0.006042 0.870E-04 6503.5011
52 -231.566319 0.634E-03 0.294561 0.496E-02 0.006041 0.853E-04 6552.0077
53 -231.566342 0.622E-03 0.294897 0.488E-02 0.006041 0.837E-04 6568.8580
54 -231.566260 0.615E-03 0.294175 0.483E-02 0.006031 0.828E-04 6601.2557
55 -231.566306 0.606E-03 0.294657 0.477E-02 0.006035 0.813E-04 6619.0843
56 -231.566289 0.595E-03 0.294615 0.468E-02 0.006031 0.800E-04 6667.8842
58 -231.566218 0.577E-03 0.293848 0.455E-02 0.006026 0.775E-04 6700.0639
60 -231.566008 0.581E-03 0.292359 0.455E-02 0.005995 0.783E-04 6710.4531
61 -231.566032 0.572E-03 0.292705 0.448E-02 0.005995 0.770E-04 6764.5961
62 -231.566008 0.563E-03 0.292661 0.441E-02 0.005990 0.760E-04 6789.1467
63 -231.566024 0.555E-03 0.293040 0.436E-02 0.005988 0.748E-04 6806.7222
64 -231.565966 0.549E-03 0.292437 0.433E-02 0.005982 0.738E-04 6837.5527
65 -231.565912 0.543E-03 0.291928 0.429E-02 0.005976 0.729E-04 6860.4595
67 -231.565828 0.535E-03 0.291202 0.423E-02 0.005966 0.717E-04 6897.8974
69 -231.565772 0.521E-03 0.290742 0.412E-02 0.005960 0.698E-04 6944.8541
70 -231.565624 0.534E-03 0.289607 0.422E-02 0.005940 0.716E-04 6955.1709
71 -231.565696 0.532E-03 0.290208 0.420E-02 0.005949 0.711E-04 6994.7973
74 -231.565718 0.523E-03 0.290254 0.413E-02 0.005954 0.701E-04 7055.0828
75 -231.565683 0.517E-03 0.289942 0.409E-02 0.005950 0.693E-04 7074.7302
76 -231.565743 0.514E-03 0.290258 0.405E-02 0.005960 0.692E-04 7091.8028
77 -231.565696 0.509E-03 0.289887 0.401E-02 0.005954 0.685E-04 7133.7496
78 -231.565751 0.506E-03 0.290300 0.398E-02 0.005961 0.680E-04 7172.5664
79 -231.565807 0.502E-03 0.290635 0.395E-02 0.005970 0.678E-04 7173.9560
80 -231.565782 0.497E-03 0.290377 0.391E-02 0.005968 0.671E-04 7220.1908
81 -231.565774 0.491E-03 0.290397 0.386E-02 0.005966 0.663E-04 7228.6603
82 -231.565822 0.487E-03 0.290816 0.383E-02 0.005972 0.657E-04 7271.6246
84 -231.565721 0.482E-03 0.289930 0.380E-02 0.005959 0.648E-04 7288.7880
85 -231.565721 0.476E-03 0.289940 0.375E-02 0.005959 0.640E-04 7336.3162
86 -231.565706 0.470E-03 0.289760 0.371E-02 0.005958 0.633E-04 7365.5984
87 -231.565663 0.467E-03 0.289479 0.368E-02 0.005951 0.630E-04 7387.6794
89 -231.565677 0.457E-03 0.289561 0.360E-02 0.005953 0.617E-04 7436.1115
91 -231.565651 0.447E-03 0.289372 0.352E-02 0.005950 0.605E-04 7485.8379
92 -231.565604 0.445E-03 0.289018 0.350E-02 0.005943 0.602E-04 7500.8225
93 -231.565616 0.440E-03 0.289114 0.346E-02 0.005945 0.596E-04 7530.4600
95 -231.565549 0.434E-03 0.288498 0.342E-02 0.005938 0.587E-04 7560.2045
96 -231.565595 0.432E-03 0.288962 0.341E-02 0.005943 0.582E-04 7583.7274
97 -231.565555 0.429E-03 0.288719 0.339E-02 0.005936 0.580E-04 7607.3021
98 -231.565531 0.425E-03 0.288497 0.335E-02 0.005934 0.574E-04 7623.6460
100 -231.565571 0.417E-03 0.288816 0.330E-02 0.005939 0.564E-04 7658.6873
103 -231.565559 0.412E-03 0.289037 0.326E-02 0.005932 0.556E-04 7703.0629
104 -231.565492 0.413E-03 0.288512 0.327E-02 0.005923 0.558E-04 7751.8377
105 -231.565446 0.412E-03 0.288167 0.326E-02 0.005917 0.556E-04 7781.1973
106 -231.565482 0.410E-03 0.288427 0.324E-02 0.005922 0.553E-04 7795.9768
107 -231.565450 0.407E-03 0.288209 0.321E-02 0.005918 0.550E-04 7804.9849
109 -231.565362 0.408E-03 0.287500 0.322E-02 0.005906 0.552E-04 7808.6241
110 -231.565332 0.406E-03 0.287328 0.320E-02 0.005902 0.549E-04 7846.8826
111 -231.565335 0.403E-03 0.287260 0.317E-02 0.005904 0.545E-04 7876.3020
112 -231.565358 0.400E-03 0.287427 0.315E-02 0.005907 0.541E-04 7923.1929
114 -231.565412 0.395E-03 0.287921 0.312E-02 0.005913 0.533E-04 7942.0058
115 -231.565439 0.392E-03 0.288111 0.309E-02 0.005917 0.530E-04 7983.4489
116 -231.565433 0.389E-03 0.288034 0.307E-02 0.005917 0.526E-04 7989.2824
117 -231.565379 0.390E-03 0.287587 0.307E-02 0.005910 0.526E-04 7997.8784
118 -231.565362 0.387E-03 0.287405 0.305E-02 0.005908 0.521E-04 8018.2470
120 -231.565364 0.382E-03 0.287335 0.301E-02 0.005911 0.517E-04 8065.5869
122 -231.565389 0.376E-03 0.287460 0.296E-02 0.005915 0.510E-04 8089.5530
123 -231.565412 0.374E-03 0.287678 0.295E-02 0.005917 0.506E-04 8128.3674
124 -231.565415 0.371E-03 0.287650 0.292E-02 0.005919 0.502E-04 8171.6177
125 -231.565375 0.370E-03 0.287337 0.292E-02 0.005913 0.501E-04 8184.9729
126 -231.565390 0.367E-03 0.287487 0.290E-02 0.005915 0.497E-04 8226.2809
128 -231.565393 0.367E-03 0.287551 0.289E-02 0.005914 0.496E-04 8275.6661
131 -231.565429 0.362E-03 0.287716 0.285E-02 0.005921 0.492E-04 8325.8689
134 -231.565354 0.357E-03 0.287103 0.281E-02 0.005911 0.485E-04 8362.9895
135 -231.565351 0.354E-03 0.287050 0.279E-02 0.005911 0.481E-04 8368.5957
136 -231.565330 0.352E-03 0.286870 0.277E-02 0.005909 0.478E-04 8393.8044
137 -231.565337 0.350E-03 0.286929 0.275E-02 0.005910 0.475E-04 8434.3308
138 -231.565331 0.347E-03 0.286894 0.273E-02 0.005909 0.471E-04 8463.8323
141 -231.565386 0.344E-03 0.287317 0.271E-02 0.005916 0.467E-04 8503.1731
142 -231.565326 0.347E-03 0.286870 0.273E-02 0.005907 0.472E-04 8529.4773
143 -231.565286 0.347E-03 0.286593 0.272E-02 0.005902 0.472E-04 8558.7036
144 -231.565284 0.345E-03 0.286517 0.270E-02 0.005903 0.469E-04 8586.6928
146 -231.565272 0.343E-03 0.286397 0.268E-02 0.005901 0.467E-04 8610.6695
147 -231.565283 0.340E-03 0.286526 0.267E-02 0.005902 0.464E-04 8641.4984
148 -231.565289 0.338E-03 0.286624 0.265E-02 0.005902 0.460E-04 8650.3246
149 -231.565304 0.336E-03 0.286769 0.263E-02 0.005903 0.457E-04 8689.7348
150 -231.565300 0.334E-03 0.286678 0.262E-02 0.005904 0.454E-04 8692.0770
151 -231.565302 0.331E-03 0.286712 0.260E-02 0.005904 0.451E-04 8716.1283
152 -231.565272 0.331E-03 0.286426 0.260E-02 0.005901 0.449E-04 8745.2271
153 -231.565281 0.329E-03 0.286505 0.258E-02 0.005902 0.446E-04 8783.8217
154 -231.565266 0.327E-03 0.286376 0.257E-02 0.005900 0.444E-04 8811.3513
155 -231.565281 0.325E-03 0.286498 0.256E-02 0.005902 0.441E-04 8839.8978
156 -231.565240 0.325E-03 0.286163 0.256E-02 0.005897 0.442E-04 8865.1945
157 -231.565216 0.324E-03 0.285941 0.255E-02 0.005894 0.440E-04 8886.8955
158 -231.565203 0.322E-03 0.285786 0.254E-02 0.005893 0.437E-04 8904.7190
159 -231.565255 0.325E-03 0.286268 0.257E-02 0.005899 0.438E-04 8930.3533
160 -231.565308 0.327E-03 0.286735 0.260E-02 0.005905 0.439E-04 8932.4898
161 -231.565276 0.326E-03 0.286472 0.259E-02 0.005901 0.439E-04 8958.7755
162 -231.565261 0.325E-03 0.286314 0.258E-02 0.005900 0.436E-04 8968.9519
163 -231.565251 0.323E-03 0.286210 0.257E-02 0.005899 0.434E-04 8997.6723
165 -231.565318 0.323E-03 0.286675 0.256E-02 0.005909 0.434E-04 9027.7574
167 -231.565340 0.319E-03 0.286938 0.253E-02 0.005910 0.430E-04 9052.6012
168 -231.565347 0.317E-03 0.286961 0.252E-02 0.005912 0.428E-04 9089.6246
169 -231.565332 0.316E-03 0.286812 0.251E-02 0.005910 0.425E-04 9108.7881
170 -231.565301 0.316E-03 0.286561 0.251E-02 0.005906 0.425E-04 9122.9181
171 -231.565346 0.317E-03 0.286947 0.252E-02 0.005912 0.426E-04 9159.4356
172 -231.565345 0.315E-03 0.286870 0.251E-02 0.005913 0.423E-04 9184.0064
173 -231.565350 0.313E-03 0.286889 0.249E-02 0.005914 0.421E-04 9202.4219
174 -231.565346 0.311E-03 0.286810 0.248E-02 0.005914 0.418E-04 9216.9822
175 -231.565365 0.310E-03 0.286874 0.246E-02 0.005919 0.418E-04 9253.5436
176 -231.565393 0.309E-03 0.287125 0.246E-02 0.005921 0.417E-04 9291.4369
177 -231.565395 0.308E-03 0.287178 0.245E-02 0.005921 0.415E-04 9295.4940
178 -231.565426 0.307E-03 0.287359 0.244E-02 0.005926 0.416E-04 9298.3380
179 -231.565468 0.309E-03 0.287713 0.245E-02 0.005931 0.417E-04 9299.4401
180 -231.565456 0.307E-03 0.287609 0.244E-02 0.005930 0.415E-04 9313.3222
181 -231.565518 0.312E-03 0.288063 0.247E-02 0.005939 0.421E-04 9338.5865
182 -231.565500 0.311E-03 0.287912 0.246E-02 0.005936 0.419E-04 9357.0755
184 -231.565578 0.312E-03 0.288493 0.247E-02 0.005947 0.422E-04 9378.3705
185 -231.565590 0.311E-03 0.288588 0.246E-02 0.005948 0.420E-04 9387.9597
186 -231.565573 0.310E-03 0.288431 0.245E-02 0.005946 0.418E-04 9400.6740
187 -231.565595 0.309E-03 0.288593 0.244E-02 0.005950 0.417E-04 9407.9197
188 -231.565608 0.308E-03 0.288672 0.243E-02 0.005951 0.415E-04 9432.3287
189 -231.565616 0.306E-03 0.288754 0.242E-02 0.005952 0.413E-04 9447.7828
190 -231.565629 0.305E-03 0.288839 0.241E-02 0.005954 0.412E-04 9482.3559
191 -231.565638 0.303E-03 0.288923 0.240E-02 0.005955 0.409E-04 9504.3407
192 -231.565622 0.302E-03 0.288766 0.239E-02 0.005954 0.407E-04 9523.2176
193 -231.565621 0.301E-03 0.288762 0.238E-02 0.005953 0.405E-04 9540.6370
194 -231.565625 0.299E-03 0.288784 0.237E-02 0.005954 0.403E-04 9569.9668
195 -231.565627 0.298E-03 0.288780 0.236E-02 0.005955 0.401E-04 9582.6126
196 -231.565621 0.296E-03 0.288685 0.235E-02 0.005955 0.399E-04 9584.3585
197 -231.565617 0.295E-03 0.288650 0.233E-02 0.005954 0.397E-04 9618.3563
198 -231.565607 0.293E-03 0.288568 0.232E-02 0.005953 0.395E-04 9634.2739
201 -231.565600 0.293E-03 0.288574 0.233E-02 0.005951 0.394E-04 9670.8949
202 -231.565619 0.292E-03 0.288716 0.231E-02 0.005953 0.393E-04 9676.1204
203 -231.565605 0.291E-03 0.288597 0.230E-02 0.005951 0.391E-04 9694.4478
204 -231.565568 0.291E-03 0.288291 0.231E-02 0.005947 0.392E-04 9706.1051
205 -231.565579 0.290E-03 0.288424 0.231E-02 0.005948 0.390E-04 9719.0999
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1151 -231.565854 0.119E-03 0.291296 0.954E-03 0.005971 0.159E-04 16006.4802
1157 -231.565859 0.119E-03 0.291346 0.952E-03 0.005972 0.159E-04 16024.8575
1162 -231.565851 0.118E-03 0.291283 0.949E-03 0.005971 0.158E-04 16033.6152
1163 -231.565848 0.118E-03 0.291259 0.949E-03 0.005971 0.158E-04 16039.9451
1171 -231.565844 0.117E-03 0.291215 0.943E-03 0.005970 0.157E-04 16070.0679
1176 -231.565837 0.117E-03 0.291155 0.941E-03 0.005969 0.157E-04 16084.5663
1178 -231.565833 0.117E-03 0.291128 0.939E-03 0.005969 0.157E-04 16089.7678
1179 -231.565826 0.117E-03 0.291065 0.941E-03 0.005968 0.157E-04 16091.3446
1180 -231.565824 0.117E-03 0.291084 0.936E-03 0.005967 0.156E-04 16098.7673
1188 -231.565823 0.116E-03 0.291084 0.932E-03 0.005967 0.155E-04 16131.8121
1192 -231.565825 0.116E-03 0.291119 0.932E-03 0.005967 0.155E-04 16133.7750
1199 -231.565808 0.116E-03 0.290990 0.932E-03 0.005964 0.155E-04 16163.3927
1203 -231.565801 0.116E-03 0.290944 0.930E-03 0.005963 0.155E-04 16175.8874
1205 -231.565792 0.116E-03 0.290871 0.930E-03 0.005962 0.155E-04 16180.5821
1206 -231.565795 0.116E-03 0.290897 0.929E-03 0.005963 0.155E-04 16184.5189
1207 -231.565797 0.116E-03 0.290916 0.929E-03 0.005963 0.155E-04 16192.0180
1216 -231.565807 0.116E-03 0.290983 0.928E-03 0.005964 0.155E-04 16196.1073
1217 -231.565806 0.116E-03 0.290977 0.927E-03 0.005964 0.155E-04 16219.2770
1220 -231.565821 0.116E-03 0.291104 0.928E-03 0.005966 0.155E-04 16224.6029
1221 -231.565824 0.116E-03 0.291141 0.928E-03 0.005966 0.154E-04 16226.6879
1229 -231.565845 0.116E-03 0.291308 0.927E-03 0.005969 0.154E-04 16230.4193
1231 -231.565846 0.115E-03 0.291315 0.926E-03 0.005969 0.154E-04 16254.7957
1235 -231.565846 0.115E-03 0.291328 0.925E-03 0.005969 0.154E-04 16268.5461
1237 -231.565843 0.115E-03 0.291312 0.924E-03 0.005968 0.154E-04 16272.0451
1238 -231.565839 0.115E-03 0.291281 0.923E-03 0.005968 0.154E-04 16276.7091
1239 -231.565843 0.115E-03 0.291308 0.923E-03 0.005968 0.154E-04 16303.5980
1250 -231.565847 0.114E-03 0.291368 0.920E-03 0.005968 0.153E-04 16329.2094
1253 -231.565839 0.114E-03 0.291301 0.919E-03 0.005967 0.153E-04 16331.9937
1262 -231.565843 0.114E-03 0.291338 0.916E-03 0.005968 0.152E-04 16347.5736
1267 -231.565849 0.114E-03 0.291384 0.914E-03 0.005969 0.152E-04 16376.0943
1277 -231.565845 0.113E-03 0.291352 0.911E-03 0.005968 0.151E-04 16397.5305
1281 -231.565854 0.113E-03 0.291419 0.910E-03 0.005969 0.151E-04 16412.5852
1287 -231.565854 0.113E-03 0.291405 0.907E-03 0.005970 0.151E-04 16421.6789
1288 -231.565864 0.113E-03 0.291481 0.910E-03 0.005971 0.151E-04 16424.4301
1295 -231.565866 0.113E-03 0.291528 0.908E-03 0.005971 0.151E-04 16448.7415
1301 -231.565861 0.113E-03 0.291477 0.905E-03 0.005970 0.150E-04 16462.8985
1302 -231.565863 0.113E-03 0.291487 0.905E-03 0.005971 0.150E-04 16472.8118
1314 -231.565864 0.112E-03 0.291460 0.899E-03 0.005971 0.149E-04 16489.5222
1319 -231.565865 0.112E-03 0.291477 0.896E-03 0.005971 0.149E-04 16506.0599
1323 -231.565858 0.111E-03 0.291422 0.896E-03 0.005970 0.149E-04 16513.2275
1324 -231.565856 0.111E-03 0.291404 0.895E-03 0.005970 0.149E-04 16516.7878
1335 -231.565840 0.111E-03 0.291278 0.890E-03 0.005968 0.148E-04 16538.6846
1339 -231.565845 0.111E-03 0.291325 0.888E-03 0.005969 0.148E-04 16554.7310
1340 -231.565843 0.110E-03 0.291305 0.888E-03 0.005968 0.148E-04 16557.4854
1341 -231.565847 0.110E-03 0.291326 0.888E-03 0.005969 0.148E-04 16560.2856
1342 -231.565846 0.110E-03 0.291320 0.887E-03 0.005969 0.148E-04 16563.5532
1350 -231.565839 0.110E-03 0.291263 0.883E-03 0.005968 0.147E-04 16580.9170
1358 -231.565857 0.110E-03 0.291392 0.882E-03 0.005971 0.147E-04 16600.4584
1361 -231.565854 0.110E-03 0.291350 0.880E-03 0.005970 0.147E-04 16609.1674
1363 -231.565853 0.110E-03 0.291347 0.879E-03 0.005970 0.146E-04 16610.6693
1371 -231.565845 0.109E-03 0.291262 0.878E-03 0.005970 0.146E-04 16630.4833
1375 -231.565839 0.109E-03 0.291206 0.876E-03 0.005969 0.146E-04 16650.2511
1377 -231.565836 0.109E-03 0.291191 0.875E-03 0.005969 0.146E-04 16653.6349
1378 -231.565842 0.109E-03 0.291232 0.875E-03 0.005969 0.146E-04 16656.2568
1384 -231.565840 0.109E-03 0.291227 0.873E-03 0.005969 0.146E-04 16674.4655
1393 -231.565838 0.108E-03 0.291214 0.869E-03 0.005969 0.145E-04 16695.8645
1396 -231.565839 0.108E-03 0.291203 0.868E-03 0.005969 0.145E-04 16703.2366
1397 -231.565839 0.108E-03 0.291200 0.867E-03 0.005969 0.145E-04 16704.9519
1403 -231.565829 0.108E-03 0.291119 0.867E-03 0.005968 0.144E-04 16721.6124
1411 -231.565830 0.108E-03 0.291138 0.864E-03 0.005968 0.144E-04 16760.0813
1421 -231.565831 0.106E-03 0.291089 0.854E-03 0.005969 0.142E-04 16787.3069
1430 -231.565833 0.106E-03 0.291104 0.851E-03 0.005969 0.141E-04 16788.4267
1432 -231.565836 0.106E-03 0.291123 0.850E-03 0.005970 0.141E-04 16806.1167
1440 -231.565834 0.105E-03 0.291103 0.846E-03 0.005970 0.140E-04 16819.3998
1448 -231.565836 0.105E-03 0.291113 0.842E-03 0.005970 0.140E-04 16834.6903
1449 -231.565833 0.105E-03 0.291088 0.842E-03 0.005970 0.140E-04 16841.7226
1450 -231.565835 0.105E-03 0.291095 0.842E-03 0.005970 0.140E-04 16843.9921
1456 -231.565831 0.105E-03 0.291063 0.841E-03 0.005970 0.139E-04 16852.9530
1468 -231.565823 0.104E-03 0.290992 0.837E-03 0.005969 0.139E-04 16881.6635
1472 -231.565824 0.104E-03 0.291002 0.836E-03 0.005969 0.139E-04 16889.5823
1476 -231.565822 0.104E-03 0.290987 0.834E-03 0.005969 0.139E-04 16900.8835
1480 -231.565815 0.104E-03 0.290929 0.833E-03 0.005968 0.138E-04 16912.3096
1487 -231.565821 0.103E-03 0.290955 0.831E-03 0.005969 0.138E-04 16926.6458
1490 -231.565819 0.103E-03 0.290952 0.830E-03 0.005968 0.138E-04 16935.7078
1494 -231.565813 0.103E-03 0.290904 0.828E-03 0.005968 0.138E-04 16944.9562
1507 -231.565816 0.103E-03 0.290936 0.824E-03 0.005968 0.137E-04 16975.7252
1508 -231.565820 0.103E-03 0.290978 0.825E-03 0.005968 0.137E-04 16980.2940
1519 -231.565806 0.102E-03 0.290866 0.821E-03 0.005967 0.136E-04 16994.0822
1524 -231.565809 0.102E-03 0.290900 0.820E-03 0.005967 0.136E-04 17004.6513
1529 -231.565810 0.102E-03 0.290915 0.818E-03 0.005967 0.136E-04 17020.7019
1532 -231.565807 0.102E-03 0.290893 0.817E-03 0.005966 0.136E-04 17026.2127
1536 -231.565810 0.101E-03 0.290919 0.815E-03 0.005967 0.135E-04 17034.1226
1546 -231.565804 0.101E-03 0.290865 0.814E-03 0.005966 0.135E-04 17039.3325
1550 -231.565807 0.101E-03 0.290891 0.813E-03 0.005966 0.135E-04 17066.9085
1551 -231.565807 0.101E-03 0.290892 0.812E-03 0.005966 0.135E-04 17072.4039
1553 -231.565810 0.101E-03 0.290909 0.811E-03 0.005967 0.135E-04 17073.5789
1559 -231.565823 0.101E-03 0.291006 0.809E-03 0.005969 0.134E-04 17088.8505
1566 -231.565820 0.100E-03 0.290974 0.806E-03 0.005968 0.134E-04 17097.1268
1574 -231.565809 0.994E-04 0.290908 0.800E-03 0.005966 0.133E-04 17111.9644
1575 -231.565813 0.994E-04 0.290943 0.800E-03 0.005967 0.133E-04 17122.8455
1579 -231.565806 0.993E-04 0.290884 0.799E-03 0.005966 0.133E-04 17127.4269
1598 -231.565797 0.985E-04 0.290828 0.792E-03 0.005965 0.131E-04 17160.1328
1601 -231.565794 0.984E-04 0.290807 0.791E-03 0.005964 0.131E-04 17166.0760
1609 -231.565793 0.979E-04 0.290800 0.787E-03 0.005964 0.131E-04 17188.3066
1612 -231.565799 0.979E-04 0.290849 0.787E-03 0.005965 0.131E-04 17190.2691
1618 -231.565808 0.976E-04 0.290924 0.785E-03 0.005966 0.130E-04 17203.0380
1620 -231.565807 0.975E-04 0.290924 0.784E-03 0.005966 0.130E-04 17208.7155
1621 -231.565807 0.975E-04 0.290921 0.784E-03 0.005966 0.130E-04 17210.6399
1624 -231.565809 0.974E-04 0.290938 0.783E-03 0.005966 0.130E-04 17213.0480
1626 -231.565813 0.973E-04 0.290973 0.783E-03 0.005966 0.130E-04 17217.7044
1638 -231.565813 0.968E-04 0.290963 0.778E-03 0.005966 0.129E-04 17219.2888
1643 -231.565819 0.966E-04 0.291004 0.777E-03 0.005967 0.129E-04 17256.4370
1645 -231.565819 0.965E-04 0.291011 0.776E-03 0.005967 0.129E-04 17260.0251
1656 -231.565811 0.962E-04 0.290943 0.773E-03 0.005966 0.128E-04 17282.4628
1663 -231.565809 0.960E-04 0.290940 0.773E-03 0.005966 0.128E-04 17295.2250
1667 -231.565811 0.960E-04 0.290972 0.772E-03 0.005966 0.128E-04 17300.2113
1668 -231.565810 0.959E-04 0.290967 0.772E-03 0.005966 0.128E-04 17303.2264
1669 -231.565811 0.958E-04 0.290976 0.771E-03 0.005966 0.128E-04 17304.5686
1672 -231.565810 0.957E-04 0.290977 0.770E-03 0.005966 0.128E-04 17308.9173
1684 -231.565809 0.955E-04 0.290973 0.768E-03 0.005965 0.128E-04 17311.5738
1688 -231.565813 0.956E-04 0.291005 0.769E-03 0.005966 0.128E-04 17315.3568
1689 -231.565815 0.955E-04 0.291012 0.769E-03 0.005966 0.128E-04 17344.1743
1691 -231.565815 0.956E-04 0.291021 0.769E-03 0.005966 0.128E-04 17349.3070
1703 -231.565823 0.953E-04 0.291072 0.766E-03 0.005967 0.127E-04 17382.8107
1712 -231.565815 0.950E-04 0.291019 0.765E-03 0.005966 0.127E-04 17387.5042
1714 -231.565816 0.952E-04 0.291037 0.767E-03 0.005966 0.127E-04 17410.2913
1735 -231.565812 0.948E-04 0.291007 0.763E-03 0.005966 0.126E-04 17413.5274
1736 -231.565813 0.947E-04 0.291019 0.763E-03 0.005966 0.126E-04 17435.9649
1738 -231.565839 0.935E-04 0.291209 0.755E-03 0.005970 0.125E-04 17449.3746
1751 -231.565838 0.931E-04 0.291202 0.751E-03 0.005969 0.124E-04 17468.9540
1755 -231.565836 0.931E-04 0.291191 0.751E-03 0.005969 0.124E-04 17474.9665
1758 -231.565837 0.930E-04 0.291193 0.751E-03 0.005969 0.124E-04 17479.4792
1763 -231.565833 0.930E-04 0.291157 0.750E-03 0.005969 0.124E-04 17489.9884
1768 -231.565832 0.929E-04 0.291145 0.749E-03 0.005969 0.124E-04 17508.9493
1781 -231.565827 0.926E-04 0.291102 0.747E-03 0.005968 0.124E-04 17530.0847
1784 -231.565824 0.925E-04 0.291075 0.746E-03 0.005968 0.123E-04 17542.0230
1799 -231.565842 0.921E-04 0.291209 0.743E-03 0.005970 0.123E-04 17563.2974
1803 -231.565843 0.920E-04 0.291208 0.742E-03 0.005970 0.123E-04 17567.2138
1806 -231.565842 0.919E-04 0.291199 0.741E-03 0.005970 0.123E-04 17571.7537
1812 -231.565843 0.918E-04 0.291206 0.740E-03 0.005970 0.122E-04 17581.7871
1815 -231.565843 0.917E-04 0.291205 0.739E-03 0.005970 0.122E-04 17593.5586
1822 -231.565838 0.914E-04 0.291171 0.737E-03 0.005970 0.122E-04 17599.7699
1834 -231.565839 0.910E-04 0.291179 0.734E-03 0.005970 0.121E-04 17635.2225
1853 -231.565836 0.907E-04 0.291143 0.732E-03 0.005970 0.121E-04 17656.2333
1855 -231.565839 0.907E-04 0.291166 0.732E-03 0.005970 0.121E-04 17670.5739
1864 -231.565844 0.906E-04 0.291204 0.730E-03 0.005971 0.121E-04 17683.6980
1869 -231.565840 0.904E-04 0.291171 0.730E-03 0.005970 0.120E-04 17690.3614
1887 -231.565839 0.901E-04 0.291154 0.727E-03 0.005970 0.120E-04 17714.5841
1892 -231.565842 0.901E-04 0.291163 0.726E-03 0.005971 0.120E-04 17730.2268
1906 -231.565849 0.897E-04 0.291230 0.723E-03 0.005972 0.120E-04 17758.8426
1915 -231.565858 0.895E-04 0.291303 0.721E-03 0.005973 0.119E-04 17760.1157
1923 -231.565860 0.893E-04 0.291322 0.719E-03 0.005973 0.119E-04 17772.3329
1927 -231.565863 0.892E-04 0.291355 0.719E-03 0.005973 0.119E-04 17778.2714
1944 -231.565869 0.879E-04 0.291378 0.710E-03 0.005975 0.117E-04 17780.2040
1945 -231.565869 0.878E-04 0.291378 0.710E-03 0.005975 0.117E-04 17815.3068
1960 -231.565866 0.874E-04 0.291370 0.707E-03 0.005974 0.116E-04 17819.6974
2008 -231.565861 0.864E-04 0.291303 0.698E-03 0.005974 0.115E-04 17848.2057
2009 -231.565861 0.863E-04 0.291301 0.698E-03 0.005974 0.115E-04 17851.4837
2029 -231.565856 0.861E-04 0.291276 0.696E-03 0.005973 0.114E-04 17866.5149
2034 -231.565849 0.861E-04 0.291226 0.695E-03 0.005972 0.114E-04 17876.1234
2074 -231.565844 0.852E-04 0.291193 0.689E-03 0.005971 0.113E-04 17883.7618
2084 -231.565846 0.849E-04 0.291224 0.686E-03 0.005971 0.113E-04 17912.7122
2092 -231.565846 0.846E-04 0.291221 0.684E-03 0.005971 0.113E-04 17919.9007
2132 -231.565837 0.836E-04 0.291157 0.676E-03 0.005970 0.111E-04 17930.9689
2136 -231.565839 0.835E-04 0.291168 0.675E-03 0.005970 0.111E-04 17943.0576
2155 -231.565842 0.833E-04 0.291221 0.673E-03 0.005970 0.111E-04 17952.2495
2176 -231.565829 0.821E-04 0.291087 0.664E-03 0.005969 0.109E-04 17963.2834
2212 -231.565826 0.813E-04 0.291089 0.658E-03 0.005968 0.108E-04 17968.2872
2215 -231.565823 0.812E-04 0.291059 0.657E-03 0.005968 0.108E-04 17988.0584
2220 -231.565825 0.811E-04 0.291090 0.657E-03 0.005968 0.108E-04 17998.1651
2221 -231.565822 0.812E-04 0.291063 0.657E-03 0.005968 0.108E-04 18042.3881
2288 -231.565828 0.803E-04 0.291115 0.651E-03 0.005968 0.106E-04 18043.7190
2328 -231.565826 0.796E-04 0.291108 0.646E-03 0.005968 0.105E-04 18046.5659
2330 -231.565824 0.796E-04 0.291087 0.646E-03 0.005968 0.105E-04 18048.7796
2339 -231.565833 0.794E-04 0.291160 0.644E-03 0.005969 0.105E-04 18050.0523
2341 -231.565833 0.793E-04 0.291166 0.644E-03 0.005969 0.105E-04 18051.4404
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
5.969330359798372E-003
-------
.. >>>>> [ RES MEM : 16.474003 GB ] [ VIRT MEM : 27.773762 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 201968.963247 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 20971445
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 16.474014 GB ] [ VIRT MEM : 27.773762 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 201969.476873 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 20971445
* pt2_n_tasks_max 870
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9521091488837903
Summary at N_det = 20971520
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.52520611
# PT2 -0.04062984 0.00007912
# rPT2 -0.04038875 0.00007865
#
# E+PT2 -231.56583595 0.00007912
# E+rPT2 -231.56559486 0.00007865
# ============ =============================
N_det = 20971520
N_states = 1
* State 1
< S^2 > = 3.203687356132370E-003
E = -231.525206114032
Variance = 0.291182229380024 +/- 6.419681656372444E-004
PT norm = 7.726144161092499E-002 +/- 6.783316119391991E-005
PT2 = -4.062983917483084E-002 +/- 7.911945303785147E-005
rPT2 = -4.038874541065684E-002 +/- 7.864996541152337E-005
E+PT2 = -231.565835953206 +/- 7.911945303785147E-005
E+rPT2 = -231.565594859442 +/- 7.864996541152337E-005
-----
Energy components
=================
State 1
---------
Vnn = 203.879818464995
Ven = -945.366265727417
Vee = 278.534171318503
Vecp = 0.000000000000000E+000
T = 231.427069829888
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0467 -231.58677464
-0.0538 -231.58534405
-0.0619 -231.58393343
-0.0704 -231.58359172
-0.0799 -231.58295971
-0.0902 -231.58271360
-0.1020 -231.58239382
=========== ===================
* Number of unique alpha determinants 1989739
* Number of unique beta determinants 1990127
.. >>>>> [ RES MEM : 23.992722 GB ] [ VIRT MEM : 34.445545 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 203307.496660 s ] [ CPU TIME: ************** s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 41943040
* Number of threads for diagonalization 128
* Memory(Gb) 69.19618889689445
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -231.5252061140 0.003204 0.135E-02
1 -231.5335850571 0.002748 0.115E-03
2 -231.5337545863 0.002769 0.112E-04
3 -231.5337805784 0.002785 0.159E-05
4 -231.5337864701 0.002786 0.419E-06
5 -231.5337881861 0.002781 0.907E-07
6 -231.5337885545 0.002779 0.234E-07
7 -231.5337886515 0.002779 0.648E-08
8 -231.5337886780 0.002779 0.162E-08
9 -231.5337886845 0.002779 0.393E-09
10 -231.5337886859 0.002779 0.849E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 67.785404 GB ] [ VIRT MEM : 85.756096 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 213708.682700 s ] [ CPU TIME: ************** s ] <<<<< ..
.. >>>>> [ RES MEM : 23.722961 GB ] [ VIRT MEM : 34.191135 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 213713.056344 s ] [ CPU TIME: ************** s ] <<<<< ..
* Energy of state 1 -231.5337886859281
* S^2 of state 1 0.2778593325018874E-02
* Saved determinants 41943040
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 23.714996 GB ] [ VIRT MEM : 34.191135 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 214019.192396 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41942936
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 24.565697 GB ] [ VIRT MEM : 35.198761 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 214044.675275 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41942936
* pt2_n_tasks_max 870
* PT2 Energy denominator -231.5337886859281
.. >>>>> [ RES MEM : 30.831711 GB ] [ VIRT MEM : 41.405777 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 214068.129089 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41942936
* Number of comb teeth 100
.. >>>>> [ RES MEM : 30.831711 GB ] [ VIRT MEM : 41.405777 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 214069.076961 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41942936
* pt2_n_tasks_max 870
* Number of tasks 42611877
* Number of fragmented tasks 13168
* Number of threads for PT2 128
* Memory (Gb) 77.39379041165114
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -231.565612 0.684E-03 0.237214 0.635E-02 0.004495 0.866E-04 3675.2873
4 -231.566162 0.757E-03 0.241363 0.619E-02 0.004572 0.104E-03 4405.7490
5 -231.567334 0.138E-02 0.248385 0.889E-02 0.004769 0.223E-03 5020.6368
6 -231.567603 0.115E-02 0.251122 0.772E-02 0.004798 0.183E-03 5701.2488
7 -231.567691 0.964E-03 0.251750 0.650E-02 0.004812 0.154E-03 6052.0959
8 -231.567484 0.857E-03 0.249315 0.613E-02 0.004797 0.133E-03 6684.3485
9 -231.567094 0.853E-03 0.245720 0.654E-02 0.004752 0.126E-03 7269.2230
10 -231.566318 0.110E-02 0.239130 0.895E-02 0.004655 0.150E-03 7392.9910
11 -231.565980 0.105E-02 0.236793 0.842E-02 0.004605 0.145E-03 7474.9801
12 -231.565616 0.103E-02 0.233461 0.840E-02 0.004567 0.137E-03 7765.1319
13 -231.565866 0.977E-03 0.234934 0.786E-02 0.004611 0.133E-03 7858.3264
14 -231.566066 0.926E-03 0.236490 0.743E-02 0.004637 0.126E-03 8171.0776
15 -231.566067 0.860E-03 0.236648 0.690E-02 0.004637 0.117E-03 8437.8742
17 -231.566433 0.843E-03 0.240214 0.680E-02 0.004676 0.114E-03 8550.3459
18 -231.566233 0.819E-03 0.238561 0.662E-02 0.004651 0.111E-03 8714.4104
19 -231.566564 0.844E-03 0.241071 0.676E-02 0.004697 0.114E-03 9053.5756
20 -231.566780 0.830E-03 0.241905 0.646E-02 0.004742 0.118E-03 9397.5874
21 -231.566541 0.825E-03 0.240021 0.643E-02 0.004711 0.116E-03 9467.5794
22 -231.566599 0.788E-03 0.240502 0.615E-02 0.004719 0.111E-03 9574.1686
23 -231.566731 0.765E-03 0.241515 0.596E-02 0.004735 0.108E-03 9694.8980
24 -231.566693 0.733E-03 0.241004 0.573E-02 0.004733 0.103E-03 9851.6231
25 -231.566735 0.704E-03 0.241603 0.553E-02 0.004735 0.987E-04 9980.6227
26 -231.566751 0.676E-03 0.241934 0.532E-02 0.004735 0.948E-04 10040.8085
27 -231.566537 0.685E-03 0.239946 0.549E-02 0.004712 0.942E-04 10366.9759
28 -231.566379 0.679E-03 0.238546 0.548E-02 0.004692 0.927E-04 10659.1250
29 -231.566404 0.655E-03 0.238610 0.529E-02 0.004697 0.896E-04 10842.0793
30 -231.566320 0.639E-03 0.238039 0.514E-02 0.004684 0.875E-04 11139.1320
31 -231.566396 0.623E-03 0.238865 0.504E-02 0.004690 0.849E-04 11199.7095
32 -231.566459 0.606E-03 0.239036 0.488E-02 0.004703 0.833E-04 11375.4940
33 -231.566886 0.729E-03 0.242794 0.607E-02 0.004753 0.950E-04 11450.9865
34 -231.566801 0.712E-03 0.242038 0.594E-02 0.004743 0.927E-04 11680.3970
35 -231.566955 0.709E-03 0.243251 0.589E-02 0.004763 0.923E-04 11733.9372
36 -231.567143 0.715E-03 0.244502 0.586E-02 0.004792 0.942E-04 11826.2570
37 -231.567191 0.697E-03 0.244796 0.571E-02 0.004799 0.919E-04 11922.8879
38 -231.567095 0.685E-03 0.244247 0.558E-02 0.004784 0.909E-04 11989.0140
39 -231.566986 0.676E-03 0.243357 0.551E-02 0.004770 0.896E-04 12071.6185
40 -231.567079 0.665E-03 0.243940 0.540E-02 0.004785 0.886E-04 12176.3593
41 -231.566957 0.660E-03 0.243018 0.534E-02 0.004768 0.880E-04 12303.6919
42 -231.566930 0.645E-03 0.242761 0.522E-02 0.004765 0.860E-04 12443.8964
43 -231.566958 0.630E-03 0.243122 0.511E-02 0.004766 0.840E-04 12592.0300
44 -231.566999 0.617E-03 0.243344 0.500E-02 0.004773 0.823E-04 12615.4825
45 -231.567095 0.612E-03 0.244130 0.495E-02 0.004785 0.815E-04 12741.8521
46 -231.567197 0.607E-03 0.244979 0.492E-02 0.004798 0.805E-04 12856.3162
47 -231.567280 0.600E-03 0.245670 0.486E-02 0.004808 0.794E-04 12892.7752
48 -231.567326 0.589E-03 0.246030 0.478E-02 0.004814 0.780E-04 12983.5776
49 -231.567320 0.577E-03 0.245710 0.469E-02 0.004818 0.765E-04 13041.5005
50 -231.567360 0.566E-03 0.246113 0.461E-02 0.004822 0.751E-04 13142.0872
51 -231.567276 0.562E-03 0.245317 0.459E-02 0.004813 0.741E-04 13167.1746
52 -231.567410 0.567E-03 0.246639 0.469E-02 0.004826 0.740E-04 13226.0740
53 -231.567453 0.558E-03 0.246915 0.461E-02 0.004832 0.729E-04 13260.3898
54 -231.567424 0.548E-03 0.246556 0.453E-02 0.004831 0.715E-04 13350.2627
55 -231.567539 0.551E-03 0.247359 0.452E-02 0.004848 0.723E-04 13404.9379
56 -231.567560 0.541E-03 0.247438 0.444E-02 0.004851 0.711E-04 13428.2534
58 -231.567646 0.529E-03 0.248023 0.433E-02 0.004863 0.697E-04 13532.1300
59 -231.567593 0.523E-03 0.247631 0.427E-02 0.004856 0.690E-04 13598.4115
61 -231.567712 0.519E-03 0.248832 0.423E-02 0.004869 0.691E-04 13677.4679
62 -231.567762 0.513E-03 0.249301 0.418E-02 0.004874 0.682E-04 13715.4528
63 -231.567759 0.505E-03 0.249239 0.412E-02 0.004874 0.671E-04 13778.2401
65 -231.567757 0.493E-03 0.249399 0.403E-02 0.004872 0.654E-04 13856.7700
67 -231.567816 0.481E-03 0.249762 0.393E-02 0.004881 0.639E-04 13895.8755
68 -231.567722 0.483E-03 0.248933 0.396E-02 0.004870 0.639E-04 13957.8385
69 -231.567648 0.482E-03 0.248305 0.395E-02 0.004861 0.636E-04 13981.5814
70 -231.567618 0.476E-03 0.248024 0.390E-02 0.004858 0.628E-04 14034.5897
71 -231.567679 0.473E-03 0.248511 0.388E-02 0.004865 0.623E-04 14076.4338
72 -231.567678 0.466E-03 0.248575 0.382E-02 0.004864 0.615E-04 14130.3907
73 -231.567700 0.460E-03 0.248882 0.378E-02 0.004865 0.606E-04 14137.0024
74 -231.567632 0.459E-03 0.248337 0.377E-02 0.004856 0.604E-04 14244.1504
75 -231.567626 0.453E-03 0.248277 0.372E-02 0.004856 0.596E-04 14254.0826
76 -231.567683 0.451E-03 0.248803 0.371E-02 0.004862 0.591E-04 14316.1633
77 -231.567736 0.448E-03 0.249108 0.368E-02 0.004871 0.590E-04 14408.6056
78 -231.567699 0.444E-03 0.248757 0.365E-02 0.004867 0.584E-04 14433.8916
79 -231.567729 0.439E-03 0.248993 0.361E-02 0.004871 0.578E-04 14505.3700
80 -231.567766 0.435E-03 0.249324 0.358E-02 0.004875 0.572E-04 14572.0561
81 -231.567704 0.434E-03 0.248757 0.358E-02 0.004868 0.568E-04 14593.4604
82 -231.567720 0.429E-03 0.248957 0.354E-02 0.004869 0.562E-04 14616.4145
83 -231.567741 0.425E-03 0.249207 0.351E-02 0.004869 0.555E-04 14676.1048
84 -231.567686 0.423E-03 0.248747 0.350E-02 0.004863 0.552E-04 14686.4377
85 -231.567691 0.418E-03 0.248954 0.346E-02 0.004860 0.546E-04 14803.0766
86 -231.567740 0.416E-03 0.249310 0.344E-02 0.004868 0.544E-04 14851.3016
87 -231.567738 0.411E-03 0.249256 0.340E-02 0.004869 0.538E-04 14929.2277
89 -231.567744 0.405E-03 0.249351 0.337E-02 0.004868 0.527E-04 14987.7946
91 -231.567614 0.406E-03 0.248279 0.338E-02 0.004852 0.529E-04 15028.6878
92 -231.567633 0.402E-03 0.248252 0.334E-02 0.004857 0.525E-04 15159.8708
93 -231.567614 0.398E-03 0.248126 0.331E-02 0.004854 0.520E-04 15170.8529
94 -231.567627 0.394E-03 0.248209 0.327E-02 0.004857 0.515E-04 15195.8782
95 -231.567644 0.390E-03 0.248291 0.324E-02 0.004859 0.510E-04 15208.0724
96 -231.567746 0.399E-03 0.249142 0.332E-02 0.004872 0.521E-04 15225.4296
97 -231.567795 0.398E-03 0.249424 0.329E-02 0.004881 0.523E-04 15357.6030
98 -231.567873 0.402E-03 0.250012 0.331E-02 0.004892 0.528E-04 15382.1451
100 -231.567981 0.402E-03 0.250928 0.331E-02 0.004905 0.526E-04 15391.0694
101 -231.567947 0.399E-03 0.250639 0.329E-02 0.004900 0.523E-04 15466.8636
103 -231.567964 0.399E-03 0.250804 0.330E-02 0.004902 0.520E-04 15545.3299
104 -231.567997 0.396E-03 0.251077 0.328E-02 0.004906 0.517E-04 15573.0023
105 -231.568038 0.394E-03 0.251501 0.327E-02 0.004910 0.514E-04 15669.6669
107 -231.567904 0.398E-03 0.250511 0.329E-02 0.004891 0.522E-04 15720.8968
109 -231.567893 0.393E-03 0.250370 0.325E-02 0.004890 0.515E-04 15754.4329
111 -231.567880 0.387E-03 0.250271 0.319E-02 0.004888 0.507E-04 15848.9560
112 -231.567869 0.383E-03 0.250111 0.316E-02 0.004888 0.502E-04 15885.4566
113 -231.567896 0.381E-03 0.250292 0.314E-02 0.004893 0.500E-04 15936.4224
114 -231.567951 0.381E-03 0.250702 0.314E-02 0.004900 0.501E-04 16022.4608
115 -231.567997 0.381E-03 0.251026 0.313E-02 0.004906 0.500E-04 16062.4267
117 -231.568051 0.377E-03 0.251514 0.310E-02 0.004912 0.495E-04 16087.6169
118 -231.568091 0.376E-03 0.251778 0.308E-02 0.004918 0.494E-04 16118.6400
120 -231.568092 0.372E-03 0.251822 0.305E-02 0.004918 0.491E-04 16209.9648
122 -231.568138 0.368E-03 0.252320 0.302E-02 0.004922 0.484E-04 16270.5757
123 -231.568167 0.366E-03 0.252604 0.301E-02 0.004925 0.481E-04 16299.8651
124 -231.568145 0.364E-03 0.252473 0.299E-02 0.004922 0.478E-04 16420.2810
125 -231.568162 0.361E-03 0.252636 0.297E-02 0.004923 0.475E-04 16481.6897
126 -231.568132 0.360E-03 0.252371 0.296E-02 0.004920 0.472E-04 16550.2185
127 -231.568120 0.357E-03 0.252248 0.294E-02 0.004919 0.469E-04 16571.2490
128 -231.568143 0.355E-03 0.252387 0.292E-02 0.004922 0.467E-04 16650.7517
129 -231.568122 0.353E-03 0.252231 0.290E-02 0.004919 0.464E-04 16660.5086
131 -231.568098 0.348E-03 0.252133 0.285E-02 0.004914 0.458E-04 16709.9831
132 -231.568121 0.346E-03 0.252385 0.284E-02 0.004917 0.455E-04 16733.7447
133 -231.568149 0.344E-03 0.252553 0.283E-02 0.004921 0.454E-04 16749.8174
134 -231.568201 0.346E-03 0.252852 0.282E-02 0.004930 0.460E-04 16791.4228
135 -231.568154 0.347E-03 0.252468 0.283E-02 0.004924 0.460E-04 16841.3569
136 -231.568177 0.345E-03 0.252551 0.281E-02 0.004929 0.459E-04 16888.4829
137 -231.568110 0.348E-03 0.252038 0.283E-02 0.004920 0.464E-04 16953.6238
138 -231.568098 0.346E-03 0.251969 0.281E-02 0.004918 0.462E-04 17019.6346
141 -231.568143 0.342E-03 0.252438 0.279E-02 0.004922 0.454E-04 17093.3159
142 -231.568148 0.339E-03 0.252454 0.277E-02 0.004923 0.451E-04 17144.1000
143 -231.568194 0.340E-03 0.252781 0.277E-02 0.004930 0.453E-04 17199.3258
144 -231.568253 0.343E-03 0.253235 0.279E-02 0.004938 0.457E-04 17247.4855
145 -231.568208 0.344E-03 0.252935 0.278E-02 0.004931 0.459E-04 17276.5229
146 -231.568232 0.342E-03 0.253216 0.278E-02 0.004933 0.457E-04 17344.5952
147 -231.568279 0.343E-03 0.253558 0.278E-02 0.004939 0.459E-04 17382.4694
149 -231.568305 0.339E-03 0.253715 0.275E-02 0.004944 0.454E-04 17470.2603
151 -231.568272 0.336E-03 0.253532 0.271E-02 0.004938 0.450E-04 17538.6100
152 -231.568251 0.334E-03 0.253377 0.270E-02 0.004935 0.448E-04 17602.7766
153 -231.568283 0.333E-03 0.253611 0.269E-02 0.004940 0.447E-04 17648.0772
154 -231.568257 0.332E-03 0.253447 0.268E-02 0.004936 0.446E-04 17716.6875
155 -231.568288 0.332E-03 0.253658 0.268E-02 0.004940 0.445E-04 17782.5341
156 -231.568276 0.330E-03 0.253568 0.266E-02 0.004939 0.443E-04 17843.2097
157 -231.568267 0.328E-03 0.253484 0.265E-02 0.004938 0.440E-04 17850.9611
158 -231.568260 0.326E-03 0.253533 0.263E-02 0.004935 0.438E-04 17896.0887
159 -231.568241 0.325E-03 0.253453 0.261E-02 0.004932 0.437E-04 17922.3351
160 -231.568189 0.327E-03 0.253065 0.263E-02 0.004924 0.440E-04 17993.7104
162 -231.568224 0.327E-03 0.253297 0.263E-02 0.004930 0.440E-04 18028.2891
163 -231.568222 0.325E-03 0.253292 0.262E-02 0.004930 0.437E-04 18100.4105
165 -231.568249 0.322E-03 0.253527 0.259E-02 0.004933 0.432E-04 18170.6508
167 -231.568297 0.320E-03 0.254026 0.258E-02 0.004937 0.428E-04 18204.6786
168 -231.568317 0.318E-03 0.254121 0.257E-02 0.004941 0.427E-04 18255.9447
169 -231.568318 0.316E-03 0.254141 0.255E-02 0.004941 0.425E-04 18343.7041
170 -231.568357 0.317E-03 0.254465 0.256E-02 0.004946 0.425E-04 18348.5385
171 -231.568355 0.315E-03 0.254446 0.255E-02 0.004945 0.423E-04 18445.4824
172 -231.568389 0.315E-03 0.254648 0.254E-02 0.004951 0.423E-04 18462.4475
174 -231.568404 0.312E-03 0.254723 0.251E-02 0.004953 0.419E-04 18556.1468
175 -231.568398 0.310E-03 0.254661 0.250E-02 0.004953 0.417E-04 18614.1055
176 -231.568423 0.310E-03 0.254868 0.250E-02 0.004956 0.416E-04 18640.9948
179 -231.568502 0.310E-03 0.255557 0.252E-02 0.004966 0.413E-04 18703.5335
181 -231.568532 0.308E-03 0.255843 0.250E-02 0.004969 0.410E-04 18781.2267
182 -231.568522 0.306E-03 0.255754 0.249E-02 0.004968 0.408E-04 18822.2643
186 -231.568544 0.300E-03 0.255973 0.245E-02 0.004970 0.399E-04 18882.6576
187 -231.568572 0.300E-03 0.256195 0.244E-02 0.004973 0.399E-04 18914.4646
188 -231.568530 0.301E-03 0.255867 0.245E-02 0.004968 0.402E-04 18963.2125
189 -231.568538 0.300E-03 0.255952 0.244E-02 0.004968 0.399E-04 19000.6694
190 -231.568539 0.298E-03 0.256011 0.243E-02 0.004968 0.397E-04 19005.0283
191 -231.568582 0.300E-03 0.256298 0.243E-02 0.004974 0.401E-04 19092.9787
193 -231.568557 0.300E-03 0.256082 0.244E-02 0.004971 0.400E-04 19153.6167
194 -231.568581 0.299E-03 0.256244 0.243E-02 0.004975 0.400E-04 19237.2045
196 -231.568558 0.297E-03 0.256156 0.241E-02 0.004970 0.397E-04 19273.3779
198 -231.568582 0.294E-03 0.256334 0.239E-02 0.004974 0.394E-04 19367.6322
201 -231.568534 0.294E-03 0.255889 0.238E-02 0.004969 0.392E-04 19412.0064
202 -231.568544 0.292E-03 0.255974 0.237E-02 0.004970 0.390E-04 19414.2483
203 -231.568555 0.291E-03 0.256066 0.236E-02 0.004971 0.389E-04 19452.9554
205 -231.568585 0.290E-03 0.256279 0.235E-02 0.004975 0.388E-04 19512.0875
207 -231.568542 0.291E-03 0.256043 0.236E-02 0.004968 0.388E-04 19546.5141
208 -231.568523 0.290E-03 0.255924 0.235E-02 0.004965 0.388E-04 19593.4444
210 -231.568515 0.288E-03 0.255793 0.233E-02 0.004965 0.385E-04 19629.7461
213 -231.568551 0.286E-03 0.256137 0.232E-02 0.004969 0.382E-04 19684.0727
214 -231.568529 0.285E-03 0.255904 0.232E-02 0.004967 0.381E-04 19715.3183
215 -231.568546 0.285E-03 0.255990 0.231E-02 0.004971 0.380E-04 19769.8021
216 -231.568542 0.283E-03 0.255984 0.230E-02 0.004970 0.378E-04 19811.3101
218 -231.568518 0.282E-03 0.255788 0.229E-02 0.004966 0.377E-04 19893.2234
220 -231.568510 0.280E-03 0.255712 0.227E-02 0.004966 0.374E-04 19906.5120
221 -231.568487 0.279E-03 0.255548 0.227E-02 0.004962 0.374E-04 19950.0693
222 -231.568484 0.278E-03 0.255501 0.226E-02 0.004962 0.372E-04 19992.8016
224 -231.568485 0.277E-03 0.255511 0.225E-02 0.004963 0.369E-04 20064.4443
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1255 -231.568443 0.112E-03 0.255767 0.924E-03 0.004948 0.146E-04 32998.3392
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1267 -231.568425 0.111E-03 0.255599 0.918E-03 0.004946 0.145E-04 33036.2448
1274 -231.568416 0.110E-03 0.255505 0.913E-03 0.004946 0.144E-04 33042.8819
1276 -231.568418 0.110E-03 0.255524 0.912E-03 0.004946 0.144E-04 33127.2151
1278 -231.568427 0.110E-03 0.255593 0.912E-03 0.004947 0.144E-04 33128.2657
1279 -231.568427 0.110E-03 0.255588 0.911E-03 0.004947 0.144E-04 33131.8846
1282 -231.568431 0.110E-03 0.255632 0.912E-03 0.004947 0.144E-04 33158.7348
1283 -231.568427 0.110E-03 0.255596 0.912E-03 0.004947 0.144E-04 33179.2421
1295 -231.568430 0.110E-03 0.255607 0.910E-03 0.004947 0.143E-04 33213.0032
1302 -231.568436 0.110E-03 0.255651 0.909E-03 0.004948 0.143E-04 33216.7760
1303 -231.568441 0.110E-03 0.255701 0.909E-03 0.004949 0.143E-04 33280.1307
1304 -231.568445 0.110E-03 0.255737 0.909E-03 0.004949 0.143E-04 33281.1523
1309 -231.568436 0.110E-03 0.255675 0.907E-03 0.004948 0.143E-04 33303.6811
1310 -231.568438 0.109E-03 0.255693 0.907E-03 0.004948 0.143E-04 33310.9711
1314 -231.568435 0.109E-03 0.255652 0.905E-03 0.004948 0.142E-04 33338.4485
1318 -231.568439 0.109E-03 0.255674 0.905E-03 0.004949 0.142E-04 33345.6849
1319 -231.568438 0.109E-03 0.255661 0.905E-03 0.004949 0.142E-04 33356.7822
1326 -231.568452 0.109E-03 0.255775 0.904E-03 0.004951 0.142E-04 33399.9819
1339 -231.568459 0.109E-03 0.255796 0.902E-03 0.004952 0.142E-04 33458.6469
1343 -231.568465 0.109E-03 0.255846 0.900E-03 0.004953 0.142E-04 33476.8083
1345 -231.568467 0.109E-03 0.255862 0.899E-03 0.004953 0.142E-04 33487.3043
1348 -231.568462 0.108E-03 0.255822 0.898E-03 0.004952 0.141E-04 33506.9471
1349 -231.568459 0.108E-03 0.255797 0.897E-03 0.004952 0.141E-04 33513.4264
1350 -231.568458 0.108E-03 0.255802 0.897E-03 0.004952 0.141E-04 33522.7501
1353 -231.568454 0.108E-03 0.255772 0.896E-03 0.004951 0.141E-04 33544.2495
1362 -231.568447 0.108E-03 0.255711 0.893E-03 0.004950 0.141E-04 33577.7151
1372 -231.568446 0.107E-03 0.255688 0.889E-03 0.004950 0.140E-04 33635.7172
1375 -231.568443 0.107E-03 0.255663 0.887E-03 0.004950 0.140E-04 33651.4929
1377 -231.568444 0.107E-03 0.255672 0.887E-03 0.004950 0.140E-04 33664.9083
1379 -231.568440 0.107E-03 0.255640 0.886E-03 0.004950 0.140E-04 33697.5077
1387 -231.568437 0.107E-03 0.255617 0.882E-03 0.004949 0.139E-04 33721.7280
1393 -231.568439 0.106E-03 0.255618 0.881E-03 0.004950 0.138E-04 33765.6637
1404 -231.568444 0.106E-03 0.255644 0.879E-03 0.004950 0.138E-04 33824.7222
1408 -231.568451 0.106E-03 0.255693 0.879E-03 0.004951 0.138E-04 33829.4943
1411 -231.568457 0.106E-03 0.255749 0.877E-03 0.004952 0.137E-04 33834.4971
1415 -231.568458 0.106E-03 0.255758 0.877E-03 0.004952 0.137E-04 33859.0489
1417 -231.568463 0.106E-03 0.255787 0.876E-03 0.004953 0.137E-04 33873.8061
1421 -231.568461 0.105E-03 0.255766 0.873E-03 0.004953 0.137E-04 33893.2362
1428 -231.568459 0.105E-03 0.255758 0.870E-03 0.004952 0.136E-04 33928.7256
1431 -231.568460 0.105E-03 0.255770 0.868E-03 0.004953 0.136E-04 33943.0253
1441 -231.568468 0.104E-03 0.255845 0.865E-03 0.004954 0.136E-04 33986.6075
1444 -231.568469 0.104E-03 0.255842 0.864E-03 0.004954 0.136E-04 34026.0893
1450 -231.568483 0.104E-03 0.255996 0.868E-03 0.004955 0.136E-04 34033.4718
1453 -231.568482 0.104E-03 0.255982 0.866E-03 0.004955 0.135E-04 34068.0958
1463 -231.568474 0.104E-03 0.255919 0.864E-03 0.004954 0.135E-04 34106.3630
1466 -231.568482 0.104E-03 0.255970 0.862E-03 0.004955 0.135E-04 34134.7216
1476 -231.568475 0.103E-03 0.255910 0.858E-03 0.004954 0.134E-04 34161.7080
1478 -231.568476 0.103E-03 0.255895 0.858E-03 0.004955 0.134E-04 34180.4571
1483 -231.568472 0.103E-03 0.255871 0.855E-03 0.004954 0.134E-04 34201.0426
1485 -231.568470 0.103E-03 0.255866 0.854E-03 0.004954 0.134E-04 34205.6888
1488 -231.568469 0.103E-03 0.255846 0.853E-03 0.004954 0.134E-04 34233.2356
1492 -231.568467 0.103E-03 0.255828 0.851E-03 0.004954 0.134E-04 34244.6042
1501 -231.568461 0.103E-03 0.255778 0.850E-03 0.004953 0.134E-04 34280.6402
1506 -231.568455 0.102E-03 0.255737 0.848E-03 0.004952 0.133E-04 34307.6653
1515 -231.568453 0.102E-03 0.255719 0.844E-03 0.004952 0.133E-04 34339.9954
1517 -231.568453 0.102E-03 0.255713 0.843E-03 0.004952 0.133E-04 34354.9716
1519 -231.568448 0.102E-03 0.255674 0.843E-03 0.004951 0.133E-04 34359.5727
1523 -231.568447 0.102E-03 0.255666 0.842E-03 0.004951 0.132E-04 34378.1326
1524 -231.568444 0.102E-03 0.255645 0.842E-03 0.004950 0.132E-04 34380.7093
1528 -231.568445 0.101E-03 0.255658 0.840E-03 0.004951 0.132E-04 34405.1334
1529 -231.568443 0.101E-03 0.255648 0.840E-03 0.004950 0.132E-04 34420.9603
1535 -231.568463 0.100E-03 0.255809 0.833E-03 0.004953 0.131E-04 34459.0252
1542 -231.568473 0.100E-03 0.255896 0.833E-03 0.004954 0.131E-04 34494.1647
1551 -231.568473 0.100E-03 0.255911 0.829E-03 0.004954 0.130E-04 34514.1075
1553 -231.568474 0.998E-04 0.255921 0.828E-03 0.004954 0.130E-04 34530.7556
1554 -231.568471 0.998E-04 0.255898 0.828E-03 0.004953 0.130E-04 34557.9387
1566 -231.568464 0.996E-04 0.255854 0.826E-03 0.004952 0.129E-04 34581.4749
1570 -231.568457 0.994E-04 0.255804 0.825E-03 0.004951 0.129E-04 34609.8187
1577 -231.568456 0.992E-04 0.255801 0.823E-03 0.004951 0.129E-04 34669.1176
1592 -231.568463 0.988E-04 0.255861 0.820E-03 0.004952 0.128E-04 34689.5520
1595 -231.568469 0.987E-04 0.255908 0.819E-03 0.004953 0.128E-04 34703.8929
1601 -231.568460 0.985E-04 0.255838 0.818E-03 0.004952 0.128E-04 34728.9257
1602 -231.568461 0.984E-04 0.255845 0.817E-03 0.004952 0.128E-04 34749.2057
1609 -231.568464 0.983E-04 0.255854 0.816E-03 0.004952 0.128E-04 34756.0911
1612 -231.568461 0.982E-04 0.255821 0.815E-03 0.004952 0.128E-04 34770.5656
1614 -231.568467 0.982E-04 0.255863 0.814E-03 0.004953 0.128E-04 34786.5886
1628 -231.568477 0.979E-04 0.255956 0.813E-03 0.004954 0.127E-04 34847.1758
1631 -231.568472 0.978E-04 0.255917 0.811E-03 0.004954 0.127E-04 34863.6161
1633 -231.568473 0.977E-04 0.255910 0.811E-03 0.004954 0.127E-04 34887.4247
1640 -231.568471 0.974E-04 0.255898 0.809E-03 0.004953 0.127E-04 34911.7395
1645 -231.568466 0.973E-04 0.255852 0.808E-03 0.004953 0.127E-04 34935.6910
1646 -231.568465 0.973E-04 0.255844 0.807E-03 0.004953 0.127E-04 34941.3620
1654 -231.568470 0.969E-04 0.255869 0.804E-03 0.004954 0.126E-04 34963.2164
1670 -231.568476 0.967E-04 0.255913 0.802E-03 0.004955 0.126E-04 35038.1803
1675 -231.568478 0.965E-04 0.255928 0.801E-03 0.004955 0.126E-04 35039.4094
1681 -231.568485 0.963E-04 0.255989 0.800E-03 0.004956 0.125E-04 35058.0245
1682 -231.568487 0.963E-04 0.256013 0.800E-03 0.004956 0.125E-04 35060.1425
1685 -231.568489 0.962E-04 0.256018 0.798E-03 0.004956 0.125E-04 35092.0519
1691 -231.568487 0.959E-04 0.256009 0.797E-03 0.004956 0.125E-04 35112.0620
1692 -231.568487 0.959E-04 0.256012 0.796E-03 0.004956 0.125E-04 35116.0652
1693 -231.568489 0.958E-04 0.256017 0.796E-03 0.004956 0.125E-04 35117.3921
1698 -231.568495 0.957E-04 0.256061 0.795E-03 0.004957 0.125E-04 35138.0877
1713 -231.568505 0.951E-04 0.256134 0.790E-03 0.004958 0.124E-04 35217.7509
1722 -231.568495 0.951E-04 0.256062 0.789E-03 0.004957 0.124E-04 35231.5134
1723 -231.568501 0.952E-04 0.256106 0.790E-03 0.004958 0.124E-04 35234.8562
1726 -231.568503 0.951E-04 0.256123 0.789E-03 0.004958 0.124E-04 35279.5552
1734 -231.568512 0.949E-04 0.256200 0.788E-03 0.004959 0.124E-04 35286.7425
1735 -231.568513 0.949E-04 0.256207 0.787E-03 0.004959 0.123E-04 35290.0471
1741 -231.568518 0.946E-04 0.256238 0.785E-03 0.004960 0.123E-04 35317.6260
1755 -231.568517 0.941E-04 0.256228 0.781E-03 0.004960 0.123E-04 35321.1021
1758 -231.568516 0.940E-04 0.256218 0.780E-03 0.004960 0.122E-04 35322.1282
1761 -231.568515 0.938E-04 0.256228 0.778E-03 0.004959 0.122E-04 35325.6969
1762 -231.568520 0.939E-04 0.256265 0.779E-03 0.004960 0.122E-04 35387.9126
1763 -231.568517 0.939E-04 0.256239 0.779E-03 0.004960 0.122E-04 35395.7316
1766 -231.568518 0.937E-04 0.256240 0.777E-03 0.004960 0.122E-04 35409.4945
1775 -231.568532 0.937E-04 0.256366 0.777E-03 0.004962 0.122E-04 35451.2787
1777 -231.568535 0.936E-04 0.256389 0.777E-03 0.004962 0.122E-04 35456.6006
1779 -231.568536 0.935E-04 0.256404 0.776E-03 0.004962 0.122E-04 35463.3402
1780 -231.568540 0.935E-04 0.256430 0.776E-03 0.004963 0.122E-04 35466.4177
1787 -231.568541 0.933E-04 0.256432 0.774E-03 0.004963 0.121E-04 35496.5895
1805 -231.568532 0.927E-04 0.256344 0.770E-03 0.004962 0.121E-04 35571.7474
1809 -231.568535 0.927E-04 0.256366 0.769E-03 0.004963 0.121E-04 35580.0864
1811 -231.568544 0.929E-04 0.256437 0.770E-03 0.004964 0.121E-04 35582.0212
1822 -231.568548 0.927E-04 0.256484 0.768E-03 0.004964 0.121E-04 35623.8223
1823 -231.568551 0.927E-04 0.256509 0.768E-03 0.004964 0.121E-04 35633.5372
1824 -231.568552 0.926E-04 0.256519 0.768E-03 0.004964 0.121E-04 35642.6816
1834 -231.568556 0.923E-04 0.256566 0.765E-03 0.004965 0.120E-04 35673.8009
1851 -231.568542 0.918E-04 0.256446 0.761E-03 0.004963 0.120E-04 35732.0279
1854 -231.568542 0.917E-04 0.256460 0.760E-03 0.004963 0.119E-04 35744.2337
1856 -231.568540 0.916E-04 0.256437 0.759E-03 0.004963 0.119E-04 35751.6666
1857 -231.568537 0.916E-04 0.256419 0.759E-03 0.004962 0.119E-04 35781.0270
1869 -231.568546 0.912E-04 0.256479 0.757E-03 0.004964 0.119E-04 35794.4485
1872 -231.568542 0.912E-04 0.256455 0.756E-03 0.004963 0.119E-04 35806.4828
1873 -231.568542 0.911E-04 0.256450 0.756E-03 0.004963 0.119E-04 35837.5649
1883 -231.568548 0.909E-04 0.256498 0.754E-03 0.004964 0.118E-04 35847.8410
1899 -231.568544 0.904E-04 0.256469 0.750E-03 0.004963 0.118E-04 35909.1203
1903 -231.568539 0.902E-04 0.256430 0.749E-03 0.004963 0.117E-04 35920.9325
1904 -231.568542 0.902E-04 0.256442 0.748E-03 0.004963 0.117E-04 35928.5429
1912 -231.568536 0.900E-04 0.256398 0.747E-03 0.004962 0.117E-04 35959.2715
1915 -231.568535 0.899E-04 0.256391 0.746E-03 0.004962 0.117E-04 35969.8004
1918 -231.568539 0.899E-04 0.256415 0.746E-03 0.004963 0.117E-04 35982.9298
1921 -231.568541 0.899E-04 0.256444 0.746E-03 0.004963 0.117E-04 36007.3395
1926 -231.568548 0.899E-04 0.256492 0.746E-03 0.004964 0.117E-04 36010.4972
1929 -231.568547 0.898E-04 0.256486 0.745E-03 0.004964 0.117E-04 36028.2169
1947 -231.568549 0.891E-04 0.256492 0.739E-03 0.004964 0.116E-04 36080.3882
1951 -231.568552 0.890E-04 0.256518 0.738E-03 0.004964 0.116E-04 36114.2968
1963 -231.568562 0.888E-04 0.256621 0.737E-03 0.004965 0.116E-04 36136.9358
1965 -231.568561 0.887E-04 0.256616 0.736E-03 0.004965 0.115E-04 36140.2992
1969 -231.568569 0.887E-04 0.256678 0.736E-03 0.004966 0.115E-04 36165.9793
1973 -231.568564 0.886E-04 0.256641 0.735E-03 0.004966 0.115E-04 36170.6694
1976 -231.568567 0.886E-04 0.256671 0.735E-03 0.004966 0.115E-04 36182.3421
1977 -231.568568 0.885E-04 0.256676 0.735E-03 0.004966 0.115E-04 36183.5935
1983 -231.568561 0.885E-04 0.256620 0.734E-03 0.004965 0.115E-04 36203.3609
1998 -231.568568 0.880E-04 0.256669 0.730E-03 0.004966 0.114E-04 36259.1156
2002 -231.568577 0.880E-04 0.256736 0.730E-03 0.004967 0.114E-04 36277.2739
2006 -231.568583 0.879E-04 0.256781 0.729E-03 0.004968 0.114E-04 36279.0232
2009 -231.568582 0.878E-04 0.256782 0.728E-03 0.004968 0.114E-04 36307.4075
2015 -231.568582 0.876E-04 0.256777 0.727E-03 0.004968 0.114E-04 36313.1814
2016 -231.568580 0.876E-04 0.256765 0.727E-03 0.004968 0.114E-04 36315.2419
2024 -231.568587 0.874E-04 0.256813 0.726E-03 0.004969 0.114E-04 36341.9798
2025 -231.568587 0.874E-04 0.256824 0.726E-03 0.004969 0.114E-04 36345.6588
2029 -231.568587 0.873E-04 0.256805 0.725E-03 0.004969 0.114E-04 36359.5063
2036 -231.568580 0.872E-04 0.256746 0.724E-03 0.004968 0.113E-04 36374.9293
2053 -231.568582 0.868E-04 0.256762 0.720E-03 0.004968 0.113E-04 36433.6008
2057 -231.568580 0.866E-04 0.256745 0.719E-03 0.004968 0.113E-04 36476.4481
2066 -231.568583 0.864E-04 0.256772 0.717E-03 0.004968 0.112E-04 36481.3095
2068 -231.568585 0.865E-04 0.256785 0.718E-03 0.004969 0.113E-04 36490.2577
2077 -231.568597 0.864E-04 0.256887 0.717E-03 0.004970 0.112E-04 36516.8004
2078 -231.568595 0.864E-04 0.256870 0.717E-03 0.004970 0.112E-04 36537.8718
2088 -231.568584 0.861E-04 0.256779 0.715E-03 0.004969 0.112E-04 36549.1354
2106 -231.568586 0.858E-04 0.256774 0.712E-03 0.004969 0.112E-04 36601.8930
2112 -231.568584 0.856E-04 0.256760 0.711E-03 0.004969 0.111E-04 36614.6344
2125 -231.568552 0.849E-04 0.256501 0.704E-03 0.004965 0.110E-04 36658.6785
2134 -231.568541 0.847E-04 0.256422 0.703E-03 0.004963 0.110E-04 36662.6330
2155 -231.568542 0.843E-04 0.256434 0.700E-03 0.004963 0.110E-04 36694.9575
2167 -231.568533 0.841E-04 0.256353 0.698E-03 0.004962 0.109E-04 36705.5569
2178 -231.568536 0.839E-04 0.256377 0.696E-03 0.004962 0.109E-04 36719.7943
2219 -231.568517 0.831E-04 0.256250 0.689E-03 0.004960 0.108E-04 36764.0153
2229 -231.568512 0.829E-04 0.256198 0.687E-03 0.004959 0.108E-04 36777.7495
2247 -231.568519 0.825E-04 0.256254 0.684E-03 0.004960 0.107E-04 36808.4177
2262 -231.568509 0.822E-04 0.256161 0.682E-03 0.004959 0.107E-04 36834.9280
2263 -231.568509 0.822E-04 0.256159 0.681E-03 0.004959 0.107E-04 36842.6707
2287 -231.568503 0.817E-04 0.256107 0.677E-03 0.004958 0.106E-04 36855.5919
2292 -231.568505 0.816E-04 0.256118 0.677E-03 0.004958 0.106E-04 36878.6522
2293 -231.568506 0.816E-04 0.256124 0.676E-03 0.004959 0.106E-04 36886.6715
2335 -231.568500 0.810E-04 0.256078 0.672E-03 0.004958 0.105E-04 36892.1764
2340 -231.568502 0.808E-04 0.256095 0.671E-03 0.004958 0.105E-04 36944.0456
2376 -231.568508 0.806E-04 0.256116 0.668E-03 0.004959 0.105E-04 37005.9490
2393 -231.568508 0.793E-04 0.256110 0.659E-03 0.004959 0.103E-04 37017.8756
2395 -231.568509 0.793E-04 0.256123 0.658E-03 0.004959 0.103E-04 37024.2917
2424 -231.568513 0.787E-04 0.256152 0.654E-03 0.004960 0.102E-04 37037.9966
2428 -231.568514 0.787E-04 0.256161 0.654E-03 0.004960 0.102E-04 37050.6369
2474 -231.568514 0.778E-04 0.256173 0.647E-03 0.004960 0.101E-04 37060.1867
2475 -231.568519 0.779E-04 0.256210 0.647E-03 0.004961 0.101E-04 37105.9541
2478 -231.568518 0.779E-04 0.256200 0.647E-03 0.004961 0.101E-04 37112.7945
2515 -231.568513 0.774E-04 0.256172 0.643E-03 0.004960 0.100E-04 37159.5488
2529 -231.568516 0.771E-04 0.256206 0.641E-03 0.004960 0.100E-04 37178.5521
2535 -231.568512 0.770E-04 0.256173 0.640E-03 0.004959 0.999E-05 37189.0793
2541 -231.568509 0.770E-04 0.256147 0.639E-03 0.004959 0.999E-05 37202.0220
2551 -231.568512 0.767E-04 0.256167 0.637E-03 0.004960 0.996E-05 37208.1718
2560 -231.568512 0.765E-04 0.256160 0.635E-03 0.004960 0.993E-05 37221.2489
2562 -231.568510 0.764E-04 0.256148 0.635E-03 0.004960 0.992E-05 37233.5344
2605 -231.568517 0.758E-04 0.256210 0.629E-03 0.004960 0.984E-05 37277.1746
2610 -231.568514 0.757E-04 0.256190 0.628E-03 0.004960 0.982E-05 37282.1637
2646 -231.568530 0.750E-04 0.256316 0.623E-03 0.004962 0.974E-05 37334.4035
2660 -231.568530 0.748E-04 0.256312 0.621E-03 0.004962 0.972E-05 37348.7780
2669 -231.568528 0.746E-04 0.256297 0.619E-03 0.004962 0.969E-05 37359.8722
2679 -231.568535 0.745E-04 0.256361 0.619E-03 0.004962 0.968E-05 37367.1965
2684 -231.568535 0.745E-04 0.256358 0.618E-03 0.004962 0.967E-05 37387.8121
2693 -231.568541 0.740E-04 0.256432 0.615E-03 0.004963 0.960E-05 37403.4923
2738 -231.568542 0.736E-04 0.256448 0.611E-03 0.004963 0.953E-05 37440.7146
2743 -231.568543 0.735E-04 0.256439 0.610E-03 0.004963 0.952E-05 37470.9407
2783 -231.568545 0.729E-04 0.256469 0.606E-03 0.004963 0.946E-05 37501.9044
2794 -231.568546 0.727E-04 0.256470 0.605E-03 0.004963 0.943E-05 37522.0890
2800 -231.568545 0.727E-04 0.256467 0.604E-03 0.004963 0.942E-05 37530.4743
2810 -231.568544 0.725E-04 0.256456 0.603E-03 0.004963 0.939E-05 37539.2479
2828 -231.568546 0.723E-04 0.256486 0.601E-03 0.004963 0.936E-05 37583.4403
2868 -231.568537 0.718E-04 0.256430 0.597E-03 0.004962 0.931E-05 37606.9026
2891 -231.568526 0.715E-04 0.256346 0.594E-03 0.004960 0.927E-05 37657.1233
2916 -231.568517 0.713E-04 0.256284 0.593E-03 0.004959 0.923E-05 37686.3564
2932 -231.568509 0.711E-04 0.256237 0.592E-03 0.004958 0.922E-05 37701.1279
2945 -231.568511 0.709E-04 0.256247 0.590E-03 0.004958 0.919E-05 37712.2470
2970 -231.568514 0.706E-04 0.256277 0.587E-03 0.004958 0.914E-05 37746.6513
2971 -231.568514 0.705E-04 0.256274 0.587E-03 0.004958 0.914E-05 37752.7916
2979 -231.568510 0.705E-04 0.256237 0.586E-03 0.004958 0.913E-05 37768.6572
2998 -231.568514 0.703E-04 0.256267 0.585E-03 0.004959 0.911E-05 37772.7319
3038 -231.568514 0.697E-04 0.256256 0.580E-03 0.004959 0.903E-05 37774.8452
3040 -231.568512 0.697E-04 0.256241 0.579E-03 0.004958 0.903E-05 37842.7685
3065 -231.568493 0.683E-04 0.256108 0.569E-03 0.004956 0.885E-05 37881.2992
3066 -231.568492 0.683E-04 0.256093 0.569E-03 0.004955 0.885E-05 37971.8320
3117 -231.568482 0.678E-04 0.256025 0.564E-03 0.004954 0.879E-05 37972.8776
3201 -231.568489 0.670E-04 0.256086 0.557E-03 0.004955 0.867E-05 37983.0385
3208 -231.568488 0.669E-04 0.256077 0.557E-03 0.004955 0.866E-05 37985.0490
3213 -231.568487 0.668E-04 0.256065 0.556E-03 0.004955 0.865E-05 37986.6520
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
4.954285885875855E-003
-------
.. >>>>> [ RES MEM : 27.926319 GB ] [ VIRT MEM : 40.423813 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 252229.719902 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41942936
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 27.926331 GB ] [ VIRT MEM : 40.423813 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 252230.665955 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41942936
* pt2_n_tasks_max 870
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9591939191529206
Summary at N_det = 41943040
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.53378869
# PT2 -0.03469578 0.00006681
# rPT2 -0.03452474 0.00006648
#
# E+PT2 -231.56848447 0.00006681
# E+rPT2 -231.56831342 0.00006648
# ============ =============================
N_det = 41943040
N_states = 1
* State 1
< S^2 > = 2.778593325018874E-003
E = -231.533788685928
Variance = 0.256049043211777 +/- 5.556409504145357E-004
PT norm = 7.038668827183059E-002 +/- 6.147270234872406E-005
PT2 = -3.469578440714663E-002 +/- 6.680607962565051E-005
rPT2 = -3.452473898010396E-002 +/- 6.647673487631368E-005
E+PT2 = -231.568484470335 +/- 6.680607962565051E-005
E+rPT2 = -231.568313424908 +/- 6.647673487631368E-005
-----
Energy components
=================
State 1
---------
Vnn = 203.879818464995
Ven = -945.364576450669
Vee = 278.510298653840
Vecp = 0.000000000000000E+000
T = 231.440670645907
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0404 -231.58431917
-0.0467 -231.58547803
-0.0538 -231.58515153
-0.0619 -231.58429802
-0.0704 -231.58396407
-0.0799 -231.58341592
-0.0902 -231.58313782
=========== ===================
* Number of unique alpha determinants 3440276
* Number of unique beta determinants 3438192
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