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Ec/output/triazine_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 triazine_opt
as a single-node job before re-submitting the current job.
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Date: 19/06/2021 04:31:05
===============
Quantum Package
===============
Git Commit: Merge branch 'master' into dev
Git Date : Sat Jun 19 00:36:08 2021 +0200
Git SHA1 : 50111861f21670f8006ee5e5bece89a713b5d9b6
EZFIO Dir : triazine_opt
Task server running : tcp://10.131.10.87:41279
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.015263 GB ] [ VIRT MEM : 0.202171 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.000301 s ] [ CPU TIME: 0.040198 s ] <<<<< ..
* mo_num 99
MO map initialized: 12253725
.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.018841 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.088924 s ] [ CPU TIME: 2.117561 s ] <<<<< ..
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.018997 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.177257 s ] [ CPU TIME: 13.334302 s ] <<<<< ..
* N_int 2
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.018997 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.253164 s ] [ CPU TIME: 22.968016 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.018997 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.285781 s ] [ CPU TIME: 27.112036 s ] <<<<< ..
AO map initialized : 15487395
Providing the AO integrals
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019222 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.292173 s ] [ CPU TIME: 27.915856 s ] <<<<< ..
.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.019222 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.292946 s ] [ CPU TIME: 28.015699 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.019279 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.298267 s ] [ CPU TIME: 28.662587 s ] <<<<< ..
.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.019279 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.299128 s ] [ CPU TIME: 28.772777 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.019333 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.489398 s ] [ CPU TIME: 52.888590 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.019382 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.593574 s ] [ CPU TIME: 66.053571 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.019382 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.594968 s ] [ CPU TIME: 66.231439 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.019558 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.856572 s ] [ CPU TIME: 99.440012 s ] <<<<< ..
.. >>>>> [ IO READ: is_periodic ] <<<<< ..
.. >>>>> [ RES MEM : 0.022038 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.003185 s ] [ CPU TIME: 113.139913 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.022247 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.019051 s ] [ CPU TIME: 115.160217 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.022327 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.222030 s ] [ CPU TIME: 140.939500 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.022339 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.308766 s ] [ CPU TIME: 151.956807 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.022362 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.460300 s ] [ CPU TIME: 171.196366 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 -1.118759 -0.645916
C 6.000000 0.000000 0.000000 1.291831
C 6.000000 0.000000 1.118759 -0.645916
N 7.000000 0.000000 -1.188663 0.686275
N 7.000000 0.000000 1.188663 0.686275
N 7.000000 0.000000 0.000000 -1.372550
H 1.000000 0.000000 2.054778 -1.186327
H 1.000000 0.000000 -2.054778 -1.186327
H 1.000000 0.000000 0.000000 2.372653
================ ============ ============ ============ ============
Minimal interatomic distance found: 1.0808 Angstrom
Sorting the map
AO integrals provided:
Size of AO map : 93.1132259368896 MB
Number of AO integrals : 8083149
cpu time : 454.755706000000 s
wall time : 3.78933906555176 s ( x 120.009241224705 )
AO -> MO integrals transformation
---------------------------------
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.136841 GB ] [ VIRT MEM : 8.969170 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.076643 s ] [ CPU TIME: 481.909263 s ] <<<<< ..
Read mo_coef
Buffers : 34.05917 MB / core
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 0.904850 GB ] [ VIRT MEM : 11.863194 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.370315 s ] [ CPU TIME: 503.242546 s ] <<<<< ..
.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.904850 GB ] [ VIRT MEM : 11.863194 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.371232 s ] [ CPU TIME: 503.362739 s ] <<<<< ..
66.66666 % in 3.09777402877808 s 233.725643157959 MB
Molecular integrals provided:
Size of MO map 233.725566864014 MB
Number of MO integrals: 12252258
cpu time : 379.510125000000 s
wall time : 4.08944106101990 s ( x 92.8024439861596 )
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 1.032951 GB ] [ VIRT MEM : 9.897255 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.195572 s ] [ CPU TIME: 865.302284 s ] <<<<< ..
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 1.032951 GB ] [ VIRT MEM : 9.897255 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.197457 s ] [ CPU TIME: 865.543140 s ] <<<<< ..
* mo_label MCSCF
* Number of determinants 1
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.032951 GB ] [ VIRT MEM : 9.897255 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.210642 s ] [ CPU TIME: 867.217857 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.032951 GB ] [ VIRT MEM : 9.897255 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.211657 s ] [ CPU TIME: 867.346959 s ] <<<<< ..
* Dimension of the psi arrays 163840
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 1.037811 GB ] [ VIRT MEM : 9.902149 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.219528 s ] [ CPU TIME: 868.350223 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 1.039059 GB ] [ VIRT MEM : 9.903381 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.237629 s ] [ CPU TIME: 870.650429 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.039059 GB ] [ VIRT MEM : 9.903381 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.246410 s ] [ CPU TIME: 871.766561 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 1.894199 GB ] [ VIRT MEM : 11.792854 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.476018 s ] [ CPU TIME: 900.274288 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 1.894199 GB ] [ VIRT MEM : 11.792854 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.477056 s ] [ CPU TIME: 900.379621 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.894199 GB ] [ VIRT MEM : 11.792854 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.490027 s ] [ CPU TIME: 901.647750 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.905415 GB ] [ VIRT MEM : 11.848339 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.960222 s ] [ CPU TIME: 952.095930 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.905415 GB ] [ VIRT MEM : 11.848339 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.963973 s ] [ CPU TIME: 952.096349 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 1.906700 GB ] [ VIRT MEM : 11.848339 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.071199 s ] [ CPU TIME: 965.791074 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 1.906700 GB ] [ VIRT MEM : 11.848339 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.072210 s ] [ CPU TIME: 965.921789 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.906700 GB ] [ VIRT MEM : 11.848339 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.072479 s ] [ CPU TIME: 965.959985 s ] <<<<< ..
* Nuclear repulsion energy 212.1077264149157
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 1.906700 GB ] [ VIRT MEM : 11.848339 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.073282 s ] [ CPU TIME: 966.060655 s ] <<<<< ..
.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< ..
.. >>>>> [ RES MEM : 1.915413 GB ] [ VIRT MEM : 11.856930 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.090187 s ] [ CPU TIME: 968.215663 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.916145 GB ] [ VIRT MEM : 11.857063 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.324165 s ] [ CPU TIME: 997.919466 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.916145 GB ] [ VIRT MEM : 11.861958 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.325143 s ] [ CPU TIME: 998.044482 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 1.916145 GB ] [ VIRT MEM : 11.861958 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.326034 s ] [ CPU TIME: 998.159972 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.916145 GB ] [ VIRT MEM : 11.861958 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.327038 s ] [ CPU TIME: 998.286760 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.916145 GB ] [ VIRT MEM : 11.861958 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.327936 s ] [ CPU TIME: 998.402279 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.916145 GB ] [ VIRT MEM : 11.861958 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.328774 s ] [ CPU TIME: 998.507866 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.916145 GB ] [ VIRT MEM : 11.861958 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.329584 s ] [ CPU TIME: 998.612474 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 1.916145 GB ] [ VIRT MEM : 11.861958 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.330338 s ] [ CPU TIME: 998.707893 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 1.916145 GB ] [ VIRT MEM : 11.861958 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.331254 s ] [ CPU TIME: 998.824523 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 1.916145 GB ] [ VIRT MEM : 11.861958 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.332247 s ] [ CPU TIME: 998.951246 s ] <<<<< ..
* Target maximum memory (GB) 250
.. >>>>> [ IO READ: csf_based ] <<<<< ..
.. >>>>> [ RES MEM : 1.947479 GB ] [ VIRT MEM : 11.905960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.346602 s ] [ CPU TIME: 1000.714581 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 1.947479 GB ] [ VIRT MEM : 11.905960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.347461 s ] [ CPU TIME: 1000.825120 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.947479 GB ] [ VIRT MEM : 11.905960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.362778 s ] [ CPU TIME: 1002.770584 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.947826 GB ] [ VIRT MEM : 11.905960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.369602 s ] [ CPU TIME: 1003.638033 s ] <<<<< ..
* Energy of state 1 -278.7134960325338
* S^2 of state 1 0.000000000000000
* Saved determinants 1
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.947918 GB ] [ VIRT MEM : 11.906155 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.924489 s ] [ CPU TIME: 1057.789516 s ] <<<<< ..
* Number of generators 1
* Number of comb teeth 1
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 1.947918 GB ] [ VIRT MEM : 11.906155 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.925475 s ] [ CPU TIME: 1057.917055 s ] <<<<< ..
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 1.947918 GB ] [ VIRT MEM : 11.906155 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.929553 s ] [ CPU TIME: 1058.435487 s ] <<<<< ..
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 1.947918 GB ] [ VIRT MEM : 11.906155 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.933426 s ] [ CPU TIME: 1058.928433 s ] <<<<< ..
* Number of unique beta determinants 1
* Number of unique alpha determinants 1
.. >>>>> [ RES MEM : 1.948818 GB ] [ VIRT MEM : 11.920860 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.934196 s ] [ CPU TIME: 1059.025975 s ] <<<<< ..
* Number of selectors 1
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
.. >>>>> [ RES MEM : 1.949024 GB ] [ VIRT MEM : 11.925850 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.935324 s ] [ CPU TIME: 1059.171130 s ] <<<<< ..
* Number of core MOs 6
* pt2_n_tasks_max 1
* PT2 Energy denominator -278.7134960325338
* Estimated memory/thread (Gb) 0.1490116119384766E-06
* Number of active MOs 93
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
* Number of virtual MOs 0
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 1.954533 GB ] [ VIRT MEM : 11.932957 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.988549 s ] [ CPU TIME: 1064.268907 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.954750 GB ] [ VIRT MEM : 11.932957 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.102156 s ] [ CPU TIME: 1078.804695 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.954750 GB ] [ VIRT MEM : 11.932957 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.140499 s ] [ CPU TIME: 1083.678145 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.954750 GB ] [ VIRT MEM : 11.932957 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.150080 s ] [ CPU TIME: 1084.895365 s ] <<<<< ..
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.954750 GB ] [ VIRT MEM : 11.932957 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.153897 s ] [ CPU TIME: 1085.377483 s ] <<<<< ..
Overlap of perturbed states:
0.465612118929875
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio -0.5268938537665034E-02
Summary at N_det = 1
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -278.71349603
# PT2 -1.06911209 0.00000000
# rPT2 -0.72946455 0.00000000
#
# E+PT2 -279.78260812 0.00000000
# E+rPT2 -279.44296058 0.00000000
# ============ =============================
N_det = 1
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -278.713496032534
Variance = 2.93692372018365 +/- 0.000000000000000E+000
PT norm = 0.682357764614630 +/- 0.000000000000000E+000
PT2 = -1.06911208775513 +/- 0.000000000000000E+000
rPT2 = -0.729464552009674 +/- 0.000000000000000E+000
E+PT2 = -279.782608120289 +/- 0.000000000000000E+000
E+rPT2 = -279.442960584544 +/- 0.000000000000000E+000
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.954964 GB ] [ VIRT MEM : 11.932957 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.643006 s ] [ CPU TIME: 1086.123657 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 = 212.107726414916
Ven = -1076.13746159216
Vee = 306.777505777507
Vecp = 0.000000000000000E+000
T = 278.538733367206
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.968884 GB ] [ VIRT MEM : 11.968113 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.785966 s ] [ CPU TIME: 1104.207777 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.968887 GB ] [ VIRT MEM : 11.968113 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.793322 s ] [ CPU TIME: 1105.139016 s ] <<<<< ..
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.968887 GB ] [ VIRT MEM : 11.968113 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.799411 s ] [ CPU TIME: 1105.904492 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 1.968887 GB ] [ VIRT MEM : 11.968113 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.897759 s ] [ CPU TIME: 1118.370560 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.969921 GB ] [ VIRT MEM : 11.968113 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.923756 s ] [ CPU TIME: 1121.671243 s ] <<<<< ..
* Energy of state 1 -278.7765574014262
* S^2 of state 1 0.000000000000000
* Saved determinants 5
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.970142 GB ] [ VIRT MEM : 11.968113 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.976894 s ] [ CPU TIME: 1128.429790 s ] <<<<< ..
* Number of generators 5
* Number of comb teeth 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Number of unique beta determinants 5
* Number of unique alpha determinants 5
.. >>>>> [ RES MEM : 1.970142 GB ] [ VIRT MEM : 11.968113 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.977313 s ] [ CPU TIME: 1128.486923 s ] <<<<< ..
* Number of selectors 5
* pt2_n_tasks_max 1
* PT2 Energy denominator -278.7765574014262
* Estimated memory/thread (Gb) 0.7450580596923828E-06
Overlap of perturbed states:
0.351959058152609
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.7977302245812178E-01
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -278.77655740
# PT2 -0.92385309 0.00000000
# rPT2 -0.68334398 0.00000000
#
# E+PT2 -279.70041049 0.00000000
# E+rPT2 -279.45990138 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -278.776557401426
Variance = 2.77310584296514 +/- 0.000000000000000E+000
PT norm = 0.593261374229445 +/- 0.000000000000000E+000
PT2 = -0.923853088278001 +/- 0.000000000000000E+000
rPT2 = -0.683343983463822 +/- 0.000000000000000E+000
E+PT2 = -279.700410489704 +/- 0.000000000000000E+000
E+rPT2 = -279.459901384890 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 212.107726414916
Ven = -1076.28714180841
Vee = 306.730280285066
Vecp = 0.000000000000000E+000
T = 278.672577707000
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.7295 -279.71090423
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.981949 GB ] [ VIRT MEM : 11.976704 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.961980 s ] [ CPU TIME: 1223.976469 s ] <<<<< ..
* Energy of state 1 -278.8367937964939
* S^2 of state 1 0.000000000000000
* Saved determinants 10
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.982113 GB ] [ VIRT MEM : 11.976704 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.434324 s ] [ CPU TIME: 1283.959911 s ] <<<<< ..
* Number of generators 10
* Number of comb teeth 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Number of unique beta determinants 10
* Number of unique alpha determinants 10
.. >>>>> [ RES MEM : 1.982113 GB ] [ VIRT MEM : 11.976704 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.434705 s ] [ CPU TIME: 1284.011003 s ] <<<<< ..
* Number of selectors 10
* pt2_n_tasks_max 1
* PT2 Energy denominator -278.8367937964939
* Estimated memory/thread (Gb) 0.1490116119384766E-05
Overlap of perturbed states:
0.297295138329114
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.1594509286272086
Summary at N_det = 10
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -278.83679380
# PT2 -0.81705198 0.00000000
# rPT2 -0.62981195 0.00000000
#
# E+PT2 -279.65384578 0.00000000
# E+rPT2 -279.46660575 0.00000000
# ============ =============================
N_det = 10
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -278.836793796494
Variance = 2.57444120101513 +/- 0.000000000000000E+000
PT norm = 0.545247777005201 +/- 0.000000000000000E+000
PT2 = -0.817051980653816 +/- 0.000000000000000E+000
rPT2 = -0.629811949889953 +/- 0.000000000000000E+000
E+PT2 = -279.653845777148 +/- 0.000000000000000E+000
E+rPT2 = -279.466605746384 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 212.107726414916
Ven = -1076.33845740044
Vee = 306.635673322298
Vecp = 0.000000000000000E+000
T = 278.758263866732
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6833 -279.54548351
-0.7295 -279.61601610
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.983150 GB ] [ VIRT MEM : 11.976704 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.670473 s ] [ CPU TIME: 1387.964857 s ] <<<<< ..
* Energy of state 1 -278.8962105554181
* S^2 of state 1 0.1551129496994851E-01
* Saved determinants 20
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.983231 GB ] [ VIRT MEM : 11.976704 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.173614 s ] [ CPU TIME: 1450.886870 s ] <<<<< ..
* Number of generators 20
* Number of comb teeth 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Number of unique beta determinants 16
* Number of unique alpha determinants 16
.. >>>>> [ RES MEM : 1.983231 GB ] [ VIRT MEM : 11.976704 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.174002 s ] [ CPU TIME: 1450.940796 s ] <<<<< ..
* Number of selectors 20
* pt2_n_tasks_max 1
* PT2 Energy denominator -278.8962105554181
* Estimated memory/thread (Gb) 0.2980232238769531E-05
Overlap of perturbed states:
0.247575264819030
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.2374042804358663
Summary at N_det = 20
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -278.89621056
# PT2 -0.71690476 0.00000000
# rPT2 -0.57463848 0.00000000
#
# E+PT2 -279.61311532 0.00000000
# E+rPT2 -279.47084904 0.00000000
# ============ =============================
N_det = 20
N_states = 1
* State 1
< S^2 > = 1.551129496994851E-002
E = -278.896210555418
Variance = 2.38286469986496 +/- 0.000000000000000E+000
PT norm = 0.497569356792628 +/- 0.000000000000000E+000
PT2 = -0.716904759680355 +/- 0.000000000000000E+000
rPT2 = -0.574638484664368 +/- 0.000000000000000E+000
E+PT2 = -279.613115315098 +/- 0.000000000000000E+000
E+rPT2 = -279.470849040082 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 212.107726414916
Ven = -1076.34986052845
Vee = 306.526886930683
Vecp = 0.000000000000000E+000
T = 278.819036627433
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6298 -279.51504347
-0.6833 -279.52908169
-0.7295 -279.57253143
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.988403 GB ] [ VIRT MEM : 11.976704 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.828190 s ] [ CPU TIME: 1505.161321 s ] <<<<< ..
* Energy of state 1 -278.9549361533777
* S^2 of state 1 0.5681026174864892E-01
* Saved determinants 40
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.988449 GB ] [ VIRT MEM : 11.976704 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.883552 s ] [ CPU TIME: 1512.188311 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 20
* Number of unique alpha determinants 20
.. >>>>> [ RES MEM : 1.988449 GB ] [ VIRT MEM : 11.976704 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.883919 s ] [ CPU TIME: 1512.241422 s ] <<<<< ..
* Number of selectors 40
* pt2_n_tasks_max 1
* PT2 Energy denominator -278.9549361533777
* Estimated memory/thread (Gb) 0.5960464477539062E-05
Overlap of perturbed states:
0.200779060509998
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.3137168543429623
Summary at N_det = 40
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -278.95493615
# PT2 -0.62417398 0.00000000
# rPT2 -0.51980752 0.00000000
#
# E+PT2 -279.57911013 0.00000000
# E+rPT2 -279.47474367 0.00000000
# ============ =============================
N_det = 40
N_states = 1
* State 1
< S^2 > = 5.681026174864892E-002
E = -278.954936153378
Variance = 2.21191920546755 +/- 0.000000000000000E+000
PT norm = 0.448083765059613 +/- 0.000000000000000E+000
PT2 = -0.624173981093559 +/- 0.000000000000000E+000
rPT2 = -0.519807516320661 +/- 0.000000000000000E+000
E+PT2 = -279.579110134471 +/- 0.000000000000000E+000
E+rPT2 = -279.474743669698 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 212.107726414916
Ven = -1076.34957151487
Vee = 306.427794568115
Vecp = 0.000000000000000E+000
T = 278.859114378463
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5746 -279.51166546
-0.6298 -279.51325370
-0.6833 -279.52176210
-0.7295 -279.55039714
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.992970 GB ] [ VIRT MEM : 11.979973 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.740383 s ] [ CPU TIME: 1594.386859 s ] <<<<< ..
* Energy of state 1 -279.0093126458685
* S^2 of state 1 0.4505626911441844E-01
* Saved determinants 80
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.993160 GB ] [ VIRT MEM : 11.980156 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.008706 s ] [ CPU TIME: 1628.416529 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 43
* Number of unique alpha determinants 43
.. >>>>> [ RES MEM : 1.993160 GB ] [ VIRT MEM : 11.980156 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.009187 s ] [ CPU TIME: 1628.478474 s ] <<<<< ..
* Number of selectors 80
* pt2_n_tasks_max 1
* PT2 Energy denominator -279.0093126458685
* Estimated memory/thread (Gb) 0.1192092895507812E-04
Overlap of perturbed states:
0.172606481320427
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.3806305413336942
Summary at N_det = 80
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -279.00931265
# PT2 -0.55714888 0.00000000
# rPT2 -0.47513713 0.00000000
#
# E+PT2 -279.56646153 0.00000000
# E+rPT2 -279.48444978 0.00000000
# ============ =============================
N_det = 80
N_states = 1
* State 1
< S^2 > = 4.505626911441844E-002
E = -279.009312645868
Variance = 2.04767220605130 +/- 0.000000000000000E+000
PT norm = 0.415459361815843 +/- 0.000000000000000E+000
PT2 = -0.557148881131397 +/- 0.000000000000000E+000
rPT2 = -0.475137132539139 +/- 0.000000000000000E+000
E+PT2 = -279.566461527000 +/- 0.000000000000000E+000
E+rPT2 = -279.484449778408 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 212.107726414916
Ven = -1076.32115557205
Vee = 306.337999099334
Vecp = 0.000000000000000E+000
T = 278.866117411934
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5198 -279.58768893
-0.5746 -279.54691149
-0.6298 -279.53416522
-0.6833 -279.53354500
-0.7295 -279.55080555
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.003685 GB ] [ VIRT MEM : 11.984856 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.660935 s ] [ CPU TIME: 1693.178676 s ] <<<<< ..
* Energy of state 1 -279.0636526902867
* S^2 of state 1 0.3254226159251827E-01
* Saved determinants 160
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.003742 GB ] [ VIRT MEM : 11.984856 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.075711 s ] [ CPU TIME: 1745.751685 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 89
* Number of unique alpha determinants 89
.. >>>>> [ RES MEM : 2.003742 GB ] [ VIRT MEM : 11.984856 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.076275 s ] [ CPU TIME: 1745.826703 s ] <<<<< ..
* Number of selectors 160
* pt2_n_tasks_max 1
* PT2 Energy denominator -279.0636526902867
* Estimated memory/thread (Gb) 0.2384185791015625E-04
Overlap of perturbed states:
0.147178401103315
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.4452541978432107
Summary at N_det = 160
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -279.06365269
# PT2 -0.49500685 0.00000000
# rPT2 -0.43149946 0.00000000
#
# E+PT2 -279.55865955 0.00000000
# E+rPT2 -279.49515215 0.00000000
# ============ =============================
N_det = 160
N_states = 1
* State 1
< S^2 > = 3.254226159251827E-002
E = -279.063652690287
Variance = 1.87833432688836 +/- 0.000000000000000E+000
PT norm = 0.383638372824350 +/- 0.000000000000000E+000
PT2 = -0.495006854887738 +/- 0.000000000000000E+000
rPT2 = -0.431499455020822 +/- 0.000000000000000E+000
E+PT2 = -279.558659545174 +/- 0.000000000000000E+000
E+rPT2 = -279.495152145308 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 212.107726414916
Ven = -1076.30132595587
Vee = 306.253535724667
Vecp = 0.000000000000000E+000
T = 278.876411125999
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4751 -279.60097963
-0.5198 -279.59464229
-0.5746 -279.56725948
-0.6298 -279.55206822
-0.6833 -279.54697782
-0.7295 -279.55699029
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.014900 GB ] [ VIRT MEM : 11.988956 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.322395 s ] [ CPU TIME: 1884.457874 s ] <<<<< ..
* Energy of state 1 -279.1195990306463
* S^2 of state 1 0.2140464636173605E-01
* Saved determinants 320
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.015072 GB ] [ VIRT MEM : 11.988956 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.944197 s ] [ CPU TIME: 1948.100964 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 147
* Number of unique alpha determinants 147
.. >>>>> [ RES MEM : 2.015072 GB ] [ VIRT MEM : 11.988956 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.945014 s ] [ CPU TIME: 1948.209262 s ] <<<<< ..
* Number of selectors 320
* pt2_n_tasks_max 1
* PT2 Energy denominator -279.1195990306463
* Estimated memory/thread (Gb) 0.4768371582031250E-04
Overlap of perturbed states:
0.123116033492304
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.5114682094856534
Summary at N_det = 320
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -279.11959903
# PT2 -0.43154577 0.00000000
# rPT2 -0.38423970 0.00000000
#
# E+PT2 -279.55114480 0.00000000
# E+rPT2 -279.50383873 0.00000000
# ============ =============================
N_det = 320
N_states = 1
* State 1
< S^2 > = 2.140464636173605E-002
E = -279.119599030646
Variance = 1.70638860450100 +/- 0.000000000000000E+000
PT norm = 0.350878944213391 +/- 0.000000000000000E+000
PT2 = -0.431545770157782 +/- 0.000000000000000E+000
rPT2 = -0.384239702122229 +/- 0.000000000000000E+000
E+PT2 = -279.551144800804 +/- 0.000000000000000E+000
E+rPT2 = -279.503838732769 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 212.107726414916
Ven = -1076.28888771324
Vee = 306.162805016607
Vecp = 0.000000000000000E+000
T = 278.898757251068
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4315 -279.57446398
-0.4751 -279.58608881
-0.5198 -279.58795304
-0.5746 -279.57300835
-0.6298 -279.56101769
-0.6833 -279.55531439
-0.7295 -279.56133440
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.028378 GB ] [ VIRT MEM : 11.998295 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.187397 s ] [ CPU TIME: 2197.859054 s ] <<<<< ..
* Energy of state 1 -279.1727910587709
* S^2 of state 1 0.1884439746731994E-01
* Saved determinants 640
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.028385 GB ] [ VIRT MEM : 11.998295 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.743343 s ] [ CPU TIME: 2268.158831 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 227
* Number of unique alpha determinants 228
.. >>>>> [ RES MEM : 2.028385 GB ] [ VIRT MEM : 11.998295 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.744140 s ] [ CPU TIME: 2268.262775 s ] <<<<< ..
* Number of selectors 640
* pt2_n_tasks_max 1
* PT2 Energy denominator -279.1727910587709
* Estimated memory/thread (Gb) 0.9536743164062500E-04
Overlap of perturbed states:
0.100004855746633
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.5711229127172397
Summary at N_det = 640
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -279.17279106
# PT2 -0.37623503 0.00000000
# rPT2 -0.34203034 0.00000000
#
# E+PT2 -279.54902609 0.00000000
# E+rPT2 -279.51482140 0.00000000
# ============ =============================
N_det = 640
N_states = 1
* State 1
< S^2 > = 1.884439746731994E-002
E = -279.172791058771
Variance = 1.57541825603275 +/- 0.000000000000000E+000
PT norm = 0.316235443533189 +/- 0.000000000000000E+000
PT2 = -0.376235031021357 +/- 0.000000000000000E+000
rPT2 = -0.342030336553365 +/- 0.000000000000000E+000
E+PT2 = -279.549026089792 +/- 0.000000000000000E+000
E+rPT2 = -279.514821395324 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 212.107726414916
Ven = -1076.30170087802
Vee = 306.092377968677
Vecp = 0.000000000000000E+000
T = 278.928805435655
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3842 -279.60381595
-0.4315 -279.58917081
-0.4751 -279.59067608
-0.5198 -279.59053532
-0.5746 -279.57968083
-0.6298 -279.56948675
-0.6833 -279.56354911
=========== ===================
* Number of unique alpha determinants 387
* Number of unique beta determinants 388
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 2.039845 GB ] [ VIRT MEM : 11.998306 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.556532 s ] [ CPU TIME: 2619.380113 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 2.040024 GB ] [ VIRT MEM : 11.998306 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.558242 s ] [ CPU TIME: 2619.600813 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 2.040024 GB ] [ VIRT MEM : 11.998306 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.562229 s ] [ CPU TIME: 2620.108297 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 2.040024 GB ] [ VIRT MEM : 11.998306 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.566080 s ] [ CPU TIME: 2620.597277 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.040024 GB ] [ VIRT MEM : 11.998306 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.566356 s ] [ CPU TIME: 2620.632803 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) 0.3973055630922318E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -279.1727910588 0.018844 0.165E-01
1 -279.2262316011 0.018461 0.132E-03
2 -279.2265901727 0.018206 0.221E-05
3 -279.2265965375 0.018201 0.571E-07
4 -279.2265966929 0.018205 0.168E-08
5 -279.2265966980 0.018206 0.368E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.041248 GB ] [ VIRT MEM : 11.998306 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.578534 s ] [ CPU TIME: 2622.189827 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.041248 GB ] [ VIRT MEM : 11.998306 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.578787 s ] [ CPU TIME: 2622.224478 s ] <<<<< ..
* Energy of state 1 -279.2265966979750
* S^2 of state 1 0.1820602243681171E-01
* Saved determinants 1280
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.041306 GB ] [ VIRT MEM : 11.998306 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.207551 s ] [ CPU TIME: 2690.381971 s ] <<<<< ..
* Number of generators 1280
* Number of comb teeth 54
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.041306 GB ] [ VIRT MEM : 11.998306 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.214507 s ] [ CPU TIME: 2691.268494 s ] <<<<< ..
* Number of selectors 1280
* pt2_n_tasks_max 1
* PT2 Energy denominator -279.2265966979750
.. >>>>> [ RES MEM : 2.041306 GB ] [ VIRT MEM : 11.998306 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.217807 s ] [ CPU TIME: 2691.692652 s ] <<<<< ..
* Number of generators 1280
* Number of comb teeth 54
.. >>>>> [ RES MEM : 2.041306 GB ] [ VIRT MEM : 11.998306 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.224345 s ] [ CPU TIME: 2692.525465 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) 0.3396855145692825E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -279.548968 0.420E-03 1.423622 0.375E-02 0.081048 0.865E-04 1.4843
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
8.099390347841207E-002
-------
.. >>>>> [ RES MEM : 2.059307 GB ] [ VIRT MEM : 12.011765 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.149254 s ] [ CPU TIME: 2927.226964 s ] <<<<< ..
* Number of generators 1280
* Number of comb teeth 54
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.059307 GB ] [ VIRT MEM : 12.011765 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.155538 s ] [ CPU TIME: 2927.672813 s ] <<<<< ..
* Number of selectors 1280
* pt2_n_tasks_max 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.6307915288463788
Summary at N_det = 1280
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -279.22659670
# PT2 -0.32222807 0.00023481
# rPT2 -0.29808500 0.00021722
#
# E+PT2 -279.54882477 0.00023481
# E+rPT2 -279.52468170 0.00021722
# ============ =============================
N_det = 1280
N_states = 1
* State 1
< S^2 > = 1.820602243681171E-002
E = -279.226596697975
Variance = 1.42371867349035 +/- 1.450264882257556E-003
PT norm = 0.284594278716934 +/- 7.960191607384883E-005
PT2 = -0.322228072661740 +/- 2.348111004063808E-004
rPT2 = -0.298085004572993 +/- 2.172177841621565E-004
E+PT2 = -279.548824770637 +/- 2.348111004063808E-004
E+rPT2 = -279.524681702548 +/- 2.172177841621565E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.107726414916
Ven = -1076.32628684025
Vee = 306.023759426452
Vecp = 0.000000000000000E+000
T = 278.968204300904
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3420 -279.59156502
-0.3842 -279.59701190
-0.4315 -279.59140985
-0.4751 -279.59170636
-0.5198 -279.59136829
-0.5746 -279.58353938
-0.6298 -279.57525300
=========== ===================
* Number of unique alpha determinants 669
* Number of unique beta determinants 670
.. >>>>> [ RES MEM : 2.060837 GB ] [ VIRT MEM : 12.011765 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.527007 s ] [ CPU TIME: 2974.809827 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) 0.7246162742376328E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -279.2265966980 0.018206 0.159E-01
1 -279.2790864843 0.015653 0.218E-03
2 -279.2796812857 0.015237 0.541E-05
3 -279.2796971641 0.015147 0.153E-06
4 -279.2796976499 0.015129 0.512E-08
5 -279.2796976656 0.015129 0.175E-09
6 -279.2796976662 0.015129 0.424E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.052853 GB ] [ VIRT MEM : 12.012016 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.545426 s ] [ CPU TIME: 2977.168128 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.052853 GB ] [ VIRT MEM : 12.012016 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.545657 s ] [ CPU TIME: 2977.203433 s ] <<<<< ..
* Energy of state 1 -279.2796976661725
* S^2 of state 1 0.1512945979184776E-01
* Saved determinants 2560
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.052883 GB ] [ VIRT MEM : 12.012016 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.101531 s ] [ CPU TIME: 3042.728811 s ] <<<<< ..
* Number of generators 2560
* Number of comb teeth 66
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.052883 GB ] [ VIRT MEM : 12.012016 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.107618 s ] [ CPU TIME: 3043.505991 s ] <<<<< ..
* Number of selectors 2560
* pt2_n_tasks_max 1
* PT2 Energy denominator -279.2796976661725
.. >>>>> [ RES MEM : 2.052956 GB ] [ VIRT MEM : 12.012016 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.111419 s ] [ CPU TIME: 3043.993223 s ] <<<<< ..
* Number of generators 2560
* Number of comb teeth 66
.. >>>>> [ RES MEM : 2.052956 GB ] [ VIRT MEM : 12.012016 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.116535 s ] [ CPU TIME: 3044.646118 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) 0.5852254182100296E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -279.551959 0.460E-03 1.282562 0.475E-02 0.064123 0.392E-04 2.3327
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
6.424078402920234E-002
-------
.. >>>>> [ RES MEM : 2.098454 GB ] [ VIRT MEM : 12.071606 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31.135645 s ] [ CPU TIME: 3400.652718 s ] <<<<< ..
* Number of generators 2560
* Number of comb teeth 66
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.098454 GB ] [ VIRT MEM : 12.071606 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31.140638 s ] [ CPU TIME: 3400.665621 s ] <<<<< ..
* Number of selectors 2560
* pt2_n_tasks_max 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.6870632795678352
Summary at N_det = 2560
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -279.27969767
# PT2 -0.27260149 0.00027861
# rPT2 -0.25614644 0.00026179
#
# E+PT2 -279.55229915 0.00027861
# E+rPT2 -279.53584411 0.00026179
# ============ =============================
N_det = 2560
N_states = 1
* State 1
< S^2 > = 1.512945979184776E-002
E = -279.279697666173
Variance = 1.28257131315082 +/- 2.120807882377865E-003
PT norm = 0.253457657270800 +/- 8.511996049974784E-005
PT2 = -0.272601487883297 +/- 2.786126163212128E-004
rPT2 = -0.256146439766414 +/- 2.617947183591189E-004
E+PT2 = -279.552299154056 +/- 2.786126163212128E-004
E+rPT2 = -279.535844105939 +/- 2.617947183591189E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.107726414916
Ven = -1076.33925680594
Vee = 305.953208001126
Vecp = 0.000000000000000E+000
T = 278.998624723730
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2981 -279.60402026
-0.3420 -279.59819632
-0.3842 -279.59892334
-0.4315 -279.59489124
-0.4751 -279.59427022
-0.5198 -279.59352359
-0.5746 -279.58741480
=========== ===================
* Number of unique alpha determinants 1174
* Number of unique beta determinants 1174
.. >>>>> [ RES MEM : 2.103268 GB ] [ VIRT MEM : 12.071606 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31.547836 s ] [ CPU TIME: 3452.300596 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) 0.1347744092345238E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -279.2796976662 0.015129 0.135E-01
1 -279.3274513356 0.015628 0.186E-03
2 -279.3279857884 0.015633 0.515E-05
3 -279.3280006287 0.015661 0.167E-06
4 -279.3280011219 0.015659 0.540E-08
5 -279.3280011390 0.015661 0.211E-09
6 -279.3280011396 0.015662 0.768E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.108799 GB ] [ VIRT MEM : 12.071606 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31.581349 s ] [ CPU TIME: 3456.590339 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.107655 GB ] [ VIRT MEM : 12.067699 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31.581813 s ] [ CPU TIME: 3456.652977 s ] <<<<< ..
* Energy of state 1 -279.3280011396164
* S^2 of state 1 0.1566169147378636E-01
* Saved determinants 5120
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.107834 GB ] [ VIRT MEM : 12.067699 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.241869 s ] [ CPU TIME: 3526.388510 s ] <<<<< ..
* Number of generators 5120
* Number of comb teeth 78
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.107872 GB ] [ VIRT MEM : 12.067699 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.247831 s ] [ CPU TIME: 3527.149890 s ] <<<<< ..
* Number of selectors 5120
* pt2_n_tasks_max 1
* PT2 Energy denominator -279.3280011396164
.. >>>>> [ RES MEM : 2.108353 GB ] [ VIRT MEM : 12.067699 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.251324 s ] [ CPU TIME: 3527.598265 s ] <<<<< ..
* Number of generators 5120
* Number of comb teeth 78
.. >>>>> [ RES MEM : 2.108353 GB ] [ VIRT MEM : 12.067699 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.255573 s ] [ CPU TIME: 3528.140358 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) 0.1076301649212837
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -279.560485 0.514E-03 1.161823 0.290E-02 0.051294 0.102E-03 4.1654
22 -279.559971 0.145E-03 1.161520 0.156E-02 0.051140 0.229E-04 5.1973
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
5.115310025045022E-002
-------
.. >>>>> [ RES MEM : 2.209240 GB ] [ VIRT MEM : 12.165585 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.046802 s ] [ CPU TIME: 4251.546114 s ] <<<<< ..
* Number of generators 5120
* Number of comb teeth 78
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.209240 GB ] [ VIRT MEM : 12.165585 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.051723 s ] [ CPU TIME: 4251.756540 s ] <<<<< ..
* Number of selectors 5120
* pt2_n_tasks_max 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.7345573438609710
Summary at N_det = 5120
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -279.32800114
# PT2 -0.23196685 0.00015280
# rPT2 -0.22067846 0.00014537
#
# E+PT2 -279.55996799 0.00015280
# E+rPT2 -279.54867960 0.00014537
# ============ =============================
N_det = 5120
N_states = 1
* State 1
< S^2 > = 1.566169147378636E-002
E = -279.328001139616
Variance = 1.16101114019404 +/- 1.410980510406036E-003
PT norm = 0.226170511451980 +/- 4.907120204532606E-005
PT2 = -0.231966850081047 +/- 1.528016189739702E-004
rPT2 = -0.220678462562474 +/- 1.453657121284838E-004
E+PT2 = -279.559967989697 +/- 1.528016189739702E-004
E+rPT2 = -279.548679602179 +/- 1.453657121284838E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.107726414916
Ven = -1076.34539680636
Vee = 305.885579546537
Vecp = 0.000000000000000E+000
T = 279.024089705291
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2561 -279.62854087
-0.2981 -279.61614078
-0.3420 -279.60815114
-0.3842 -279.60580013
-0.4315 -279.60135967
-0.4751 -279.59963062
-0.5198 -279.59816759
=========== ===================
* Number of unique alpha determinants 2212
* Number of unique beta determinants 2212
.. >>>>> [ RES MEM : 2.210445 GB ] [ VIRT MEM : 12.165585 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.369143 s ] [ CPU TIME: 4292.007406 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) 0.2609746530652046E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -279.3280011396 0.015662 0.117E-01
1 -279.3722542274 0.012530 0.156E-03
2 -279.3727691500 0.012357 0.603E-05
3 -279.3727874523 0.012313 0.300E-06
4 -279.3727884338 0.012287 0.140E-07
5 -279.3727884807 0.012285 0.693E-09
6 -279.3727884830 0.012284 0.382E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.217419 GB ] [ VIRT MEM : 12.175373 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.433203 s ] [ CPU TIME: 4300.205750 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.215042 GB ] [ VIRT MEM : 12.170479 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.433860 s ] [ CPU TIME: 4300.295184 s ] <<<<< ..
* Energy of state 1 -279.3727884829530
* S^2 of state 1 0.1228428591502383E-01
* Saved determinants 10240
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.215363 GB ] [ VIRT MEM : 12.170479 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39.031594 s ] [ CPU TIME: 4348.895215 s ] <<<<< ..
* Number of generators 10240
* Number of comb teeth 86
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.210468 GB ] [ VIRT MEM : 12.165585 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39.038911 s ] [ CPU TIME: 4349.830700 s ] <<<<< ..
* Number of selectors 10240
* pt2_n_tasks_max 2
* PT2 Energy denominator -279.3727884829530
.. >>>>> [ RES MEM : 2.210041 GB ] [ VIRT MEM : 12.161678 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39.044904 s ] [ CPU TIME: 4350.599615 s ] <<<<< ..
* Number of generators 10240
* Number of comb teeth 86
.. >>>>> [ RES MEM : 2.210041 GB ] [ VIRT MEM : 12.161678 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39.048394 s ] [ CPU TIME: 4351.047248 s ] <<<<< ..
* Number of selectors 10240
* pt2_n_tasks_max 2
* Number of tasks 10536
* Number of fragmented tasks 296
* Number of threads for PT2 128
* Memory (Gb) 0.2059112519025803
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -279.567235 0.666E-03 1.034320 0.508E-02 0.040160 0.121E-03 4.1368
14 -279.567841 0.395E-03 1.040313 0.323E-02 0.040216 0.518E-04 5.3804
20 -279.567899 0.267E-03 1.040703 0.225E-02 0.040228 0.379E-04 6.4888
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
4.024497920479055E-002
-------
.. >>>>> [ RES MEM : 2.442474 GB ] [ VIRT MEM : 12.384792 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46.080799 s ] [ CPU TIME: 5238.053428 s ] <<<<< ..
* Number of generators 10240
* Number of comb teeth 86
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.442474 GB ] [ VIRT MEM : 12.384792 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46.084095 s ] [ CPU TIME: 5238.215487 s ] <<<<< ..
* Number of selectors 10240
* pt2_n_tasks_max 2
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.7774358113085251
Summary at N_det = 10240
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -279.37278848
# PT2 -0.19519945 0.00021857
# rPT2 -0.18764758 0.00021012
#
# E+PT2 -279.56798793 0.00021857
# E+rPT2 -279.56043606 0.00021012
# ============ =============================
N_det = 10240
N_states = 1
* State 1
< S^2 > = 1.228428591502383E-002
E = -279.372788482953
Variance = 1.04118029551770 +/- 1.859084850247082E-003
PT norm = 0.200611513141172 +/- 7.489792110531848E-005
PT2 = -0.195199450252974 +/- 2.185717842555375E-004
rPT2 = -0.187647577402578 +/- 2.101156829640490E-004
E+PT2 = -279.567987933206 +/- 2.185717842555375E-004
E+rPT2 = -279.560436060356 +/- 2.101156829640490E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.107726414916
Ven = -1076.38640113115
Vee = 305.842740093206
Vecp = 0.000000000000000E+000
T = 279.063146140074
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2207 -279.62722419
-0.2561 -279.62784574
-0.2981 -279.62089721
-0.3420 -279.61424568
-0.3842 -279.61116065
-0.4315 -279.60683876
-0.4751 -279.60460693
=========== ===================
* Number of unique alpha determinants 4235
* Number of unique beta determinants 4235
.. >>>>> [ RES MEM : 2.444645 GB ] [ VIRT MEM : 12.384792 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46.996721 s ] [ CPU TIME: 5301.612510 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) 0.5105932056903839E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -279.3727884830 0.012284 0.969E-02
1 -279.4113012318 0.009436 0.141E-03
2 -279.4117744578 0.009364 0.683E-05
3 -279.4117938703 0.009378 0.396E-06
4 -279.4117951066 0.009370 0.193E-07
5 -279.4117951711 0.009369 0.101E-08
6 -279.4117951746 0.009369 0.662E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.458107 GB ] [ VIRT MEM : 12.410202 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47.121243 s ] [ CPU TIME: 5317.542729 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.450798 GB ] [ VIRT MEM : 12.395050 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47.122648 s ] [ CPU TIME: 5317.727388 s ] <<<<< ..
* Energy of state 1 -279.4117951745737
* S^2 of state 1 0.9369072337436623E-02
* Saved determinants 20480
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.440521 GB ] [ VIRT MEM : 12.388702 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48.004636 s ] [ CPU TIME: 5399.416912 s ] <<<<< ..
* Number of generators 20480
* Number of comb teeth 95
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.439575 GB ] [ VIRT MEM : 12.384792 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48.013517 s ] [ CPU TIME: 5400.552106 s ] <<<<< ..
* Number of selectors 20480
* pt2_n_tasks_max 3
* PT2 Energy denominator -279.4117951745737
.. >>>>> [ RES MEM : 2.443512 GB ] [ VIRT MEM : 12.390800 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48.021093 s ] [ CPU TIME: 5401.522390 s ] <<<<< ..
* Number of generators 20480
* Number of comb teeth 95
.. >>>>> [ RES MEM : 2.440163 GB ] [ VIRT MEM : 12.387257 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48.024177 s ] [ CPU TIME: 5401.913907 s ] <<<<< ..
* Number of selectors 20480
* pt2_n_tasks_max 3
* Number of tasks 21124
* Number of fragmented tasks 322
* Number of threads for PT2 128
* Memory (Gb) 0.4024068996310234
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -279.575881 0.541E-03 0.934150 0.684E-02 0.031477 0.117E-03 5.4859
12 -279.576037 0.486E-03 0.933849 0.332E-02 0.031515 0.795E-04 6.8210
18 -279.575829 0.319E-03 0.932305 0.245E-02 0.031480 0.479E-04 8.0212
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
3.149800924395327E-002
-------
.. >>>>> [ RES MEM : 2.798531 GB ] [ VIRT MEM : 12.727352 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 56.732081 s ] [ CPU TIME: 6495.352878 s ] <<<<< ..
* Number of generators 20480
* Number of comb teeth 95
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.798531 GB ] [ VIRT MEM : 12.727352 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 56.734423 s ] [ CPU TIME: 6495.420624 s ] <<<<< ..
* Number of selectors 20480
* pt2_n_tasks_max 3
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8135630939567220
Summary at N_det = 20480
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -279.41179517
# PT2 -0.16415955 0.00029156
# rPT2 -0.15914674 0.00028265
#
# E+PT2 -279.57595472 0.00029156
# E+rPT2 -279.57094192 0.00028265
# ============ =============================
N_det = 20480
N_states = 1
* State 1
< S^2 > = 9.369072337436623E-003
E = -279.411795174574
Variance = 0.933306097421957 +/- 2.272404607419809E-003
PT norm = 0.177476785084566 +/- 1.224019120304724E-004
PT2 = -0.164159548217312 +/- 2.915570465044112E-004
rPT2 = -0.159146742646294 +/- 2.826540079491873E-004
E+PT2 = -279.575954722791 +/- 2.915570465044112E-004
E+rPT2 = -279.570941917220 +/- 2.826540079491873E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.107726414916
Ven = -1076.45878157582
Vee = 305.829918196421
Vecp = 0.000000000000000E+000
T = 279.109341789907
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1876 -279.62960591
-0.2207 -279.62842759
-0.2561 -279.62833961
-0.2981 -279.62365484
-0.3420 -279.61829123
-0.3842 -279.61520212
-0.4315 -279.61121194
=========== ===================
* Number of unique alpha determinants 7663
* Number of unique beta determinants 7663
.. >>>>> [ RES MEM : 2.801834 GB ] [ VIRT MEM : 12.727352 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 57.852580 s ] [ CPU TIME: 6602.716402 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) 0.9773918986320496E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -279.4117951746 0.009369 0.718E-02
1 -279.4420000011 0.006494 0.208E-03
2 -279.4424507963 0.006376 0.173E-04
3 -279.4424896558 0.006392 0.106E-05
4 -279.4424930716 0.006392 0.648E-07
5 -279.4424932738 0.006393 0.451E-08
6 -279.4424932889 0.006393 0.384E-09
7 -279.4424932901 0.006393 0.285E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.830532 GB ] [ VIRT MEM : 12.777657 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 58.189801 s ] [ CPU TIME: 6645.871231 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.814098 GB ] [ VIRT MEM : 12.747375 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 58.192375 s ] [ CPU TIME: 6646.203616 s ] <<<<< ..
* Energy of state 1 -279.4424932900758
* S^2 of state 1 0.6393105576695992E-02
* Saved determinants 40960
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.814514 GB ] [ VIRT MEM : 12.747375 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 60.760405 s ] [ CPU TIME: 6769.863159 s ] <<<<< ..
* Number of generators 40960
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.798286 GB ] [ VIRT MEM : 12.727352 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 60.783348 s ] [ CPU TIME: 6772.798088 s ] <<<<< ..
* Number of selectors 40960
* pt2_n_tasks_max 5
* PT2 Energy denominator -279.4424932900758
.. >>>>> [ RES MEM : 2.799202 GB ] [ VIRT MEM : 12.727352 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 60.796147 s ] [ CPU TIME: 6774.434066 s ] <<<<< ..
* Number of generators 40960
* Number of comb teeth 100
.. >>>>> [ RES MEM : 2.799202 GB ] [ VIRT MEM : 12.727352 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 60.798122 s ] [ CPU TIME: 6774.688911 s ] <<<<< ..
* Number of selectors 40960
* pt2_n_tasks_max 5
* Number of tasks 47241
* Number of fragmented tasks 5210
* Number of threads for PT2 128
* Memory (Gb) 0.7953978076577186
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -279.581046 0.500E-03 0.830233 0.372E-02 0.024997 0.988E-04 5.7205
7 -279.581604 0.412E-03 0.832921 0.313E-02 0.025115 0.731E-04 7.0509
9 -279.581907 0.535E-03 0.835914 0.450E-02 0.025144 0.780E-04 8.4144
13 -279.582178 0.531E-03 0.838122 0.482E-02 0.025176 0.604E-04 9.6608
16 -279.582010 0.454E-03 0.837348 0.397E-02 0.025138 0.554E-04 10.7068
19 -279.581942 0.409E-03 0.836026 0.359E-02 0.025146 0.497E-04 11.7153
23 -279.581957 0.425E-03 0.835903 0.360E-02 0.025153 0.524E-04 12.9357
27 -279.582073 0.367E-03 0.836376 0.303E-02 0.025177 0.475E-04 14.1533
30 -279.582159 0.354E-03 0.837403 0.279E-02 0.025181 0.484E-04 15.5580
34 -279.582339 0.339E-03 0.838608 0.263E-02 0.025208 0.474E-04 16.8136
38 -279.582360 0.305E-03 0.838727 0.237E-02 0.025211 0.426E-04 17.9209
42 -279.582318 0.279E-03 0.838423 0.219E-02 0.025205 0.386E-04 18.9731
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
2.520387619176235E-002
-------
.. >>>>> [ RES MEM : 3.258282 GB ] [ VIRT MEM : 13.169601 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 80.544805 s ] [ CPU TIME: 9276.220058 s ] <<<<< ..
* Number of generators 40960
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.258282 GB ] [ VIRT MEM : 13.169601 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 80.546612 s ] [ CPU TIME: 9276.289059 s ] <<<<< ..
* Number of selectors 40960
* pt2_n_tasks_max 5
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8417290385477580
Summary at N_det = 40960
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -279.44249329
# PT2 -0.13979168 0.00026780
# rPT2 -0.13635501 0.00026121
#
# E+PT2 -279.58228497 0.00026780
# E+rPT2 -279.57884830 0.00026121
# ============ =============================
N_det = 40960
N_states = 1
* State 1
< S^2 > = 6.393105576695992E-003
E = -279.442493290076
Variance = 0.838016135302567 +/- 2.074269956390059E-003
PT norm = 0.158757287050902 +/- 1.173686647196234E-004
PT2 = -0.139791683204430 +/- 2.677950243897437E-004
rPT2 = -0.136355008453247 +/- 2.612114825243337E-004
E+PT2 = -279.582284973280 +/- 2.677950243897437E-004
E+rPT2 = -279.578848298529 +/- 2.612114825243337E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.107726414916
Ven = -1076.41951494850
Vee = 305.753484138363
Vecp = 0.000000000000000E+000
T = 279.115811105140
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1591 -279.62614942
-0.1876 -279.62795048
-0.2207 -279.62789461
-0.2561 -279.62800319
-0.2981 -279.62475749
-0.3420 -279.62051492
-0.3842 -279.61773949
=========== ===================
* Number of unique alpha determinants 13801
* Number of unique beta determinants 13801
.. >>>>> [ RES MEM : 3.263683 GB ] [ VIRT MEM : 13.169601 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 81.291121 s ] [ CPU TIME: 9366.884038 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) 0.1873301938176155
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -279.4424932901 0.006393 0.520E-02
1 -279.4662730421 0.005361 0.271E-03
2 -279.4666698760 0.005350 0.238E-04
3 -279.4667198919 0.005406 0.161E-05
4 -279.4667250405 0.005430 0.112E-06
5 -279.4667253795 0.005434 0.834E-08
6 -279.4667254064 0.005435 0.776E-09
7 -279.4667254088 0.005436 0.612E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.338997 GB ] [ VIRT MEM : 13.268734 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 82.171035 s ] [ CPU TIME: 9478.865699 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.306137 GB ] [ VIRT MEM : 13.209156 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 82.175835 s ] [ CPU TIME: 9479.483548 s ] <<<<< ..
* Energy of state 1 -279.4667254087724
* S^2 of state 1 0.5435915015959424E-02
* Saved determinants 81920
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 3.267361 GB ] [ VIRT MEM : 13.169601 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 83.392555 s ] [ CPU TIME: 9570.375390 s ] <<<<< ..
* Number of generators 81918
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.267361 GB ] [ VIRT MEM : 13.169601 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 83.420011 s ] [ CPU TIME: 9573.889204 s ] <<<<< ..
* Number of selectors 81918
* pt2_n_tasks_max 9
* PT2 Energy denominator -279.4667254087724
.. >>>>> [ RES MEM : 3.282604 GB ] [ VIRT MEM : 13.183125 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 83.455940 s ] [ CPU TIME: 9578.475662 s ] <<<<< ..
* Number of generators 81918
* Number of comb teeth 100
.. >>>>> [ RES MEM : 3.282604 GB ] [ VIRT MEM : 13.183125 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 83.458071 s ] [ CPU TIME: 9578.748932 s ] <<<<< ..
* Number of selectors 81918
* pt2_n_tasks_max 9
* Number of tasks 96718
* Number of fragmented tasks 6308
* Number of threads for PT2 128
* Memory (Gb) 1.581379256621003
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -279.587130 0.244E-02 0.752478 0.213E-01 0.020635 0.263E-03 8.7798
4 -279.586493 0.177E-02 0.748083 0.151E-01 0.020554 0.199E-03 10.5044
5 -279.586909 0.143E-02 0.751482 0.124E-01 0.020597 0.157E-03 11.6519
6 -279.586848 0.115E-02 0.750345 0.100E-01 0.020609 0.128E-03 12.9646
7 -279.587464 0.116E-02 0.754160 0.929E-02 0.020721 0.159E-03 14.1365
8 -279.587709 0.102E-02 0.755935 0.792E-02 0.020757 0.142E-03 15.4958
10 -279.588247 0.873E-03 0.760769 0.694E-02 0.020819 0.119E-03 17.1113
12 -279.587807 0.774E-03 0.756447 0.629E-02 0.020782 0.102E-03 18.3687
14 -279.587790 0.675E-03 0.756903 0.534E-02 0.020765 0.947E-04 19.7450
18 -279.587976 0.580E-03 0.757963 0.451E-02 0.020798 0.812E-04 21.3453
20 -279.587826 0.519E-03 0.756618 0.405E-02 0.020781 0.730E-04 23.3392
24 -279.587767 0.429E-03 0.755709 0.338E-02 0.020783 0.605E-04 25.0765
27 -279.587772 0.413E-03 0.755996 0.333E-02 0.020779 0.573E-04 26.6247
29 -279.587616 0.400E-03 0.754830 0.323E-02 0.020758 0.551E-04 28.0546
31 -279.587595 0.397E-03 0.755128 0.313E-02 0.020747 0.565E-04 29.2092
33 -279.587359 0.398E-03 0.753017 0.311E-02 0.020722 0.560E-04 30.5197
35 -279.587407 0.392E-03 0.753331 0.308E-02 0.020729 0.543E-04 31.6964
39 -279.587400 0.384E-03 0.753549 0.306E-02 0.020724 0.523E-04 32.9997
41 -279.587405 0.362E-03 0.753596 0.286E-02 0.020725 0.494E-04 34.0822
43 -279.587476 0.360E-03 0.754160 0.280E-02 0.020734 0.502E-04 35.2837
47 -279.587574 0.337E-03 0.755119 0.270E-02 0.020742 0.451E-04 36.6466
50 -279.587583 0.316E-03 0.755097 0.255E-02 0.020747 0.421E-04 37.8101
53 -279.587656 0.305E-03 0.755896 0.249E-02 0.020753 0.402E-04 38.8123
56 -279.587696 0.295E-03 0.756216 0.237E-02 0.020759 0.396E-04 39.8671
61 -279.587722 0.277E-03 0.756416 0.221E-02 0.020761 0.374E-04 40.8910
65 -279.587738 0.274E-03 0.756846 0.217E-02 0.020759 0.372E-04 42.1157
69 -279.587737 0.265E-03 0.756839 0.212E-02 0.020758 0.356E-04 43.2553
74 -279.587742 0.250E-03 0.756788 0.200E-02 0.020760 0.336E-04 44.5758
78 -279.587643 0.244E-03 0.755959 0.195E-02 0.020748 0.328E-04 45.6307
82 -279.587647 0.237E-03 0.756010 0.191E-02 0.020747 0.317E-04 46.9396
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
2.073960179393328E-002
-------
.. >>>>> [ RES MEM : 4.484909 GB ] [ VIRT MEM : 14.470486 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 131.523515 s ] [ CPU TIME: 15690.953707 s ] <<<<< ..
* Number of generators 81918
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.484909 GB ] [ VIRT MEM : 14.470486 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 131.526446 s ] [ CPU TIME: 15691.064705 s ] <<<<< ..
* Number of selectors 81918
* pt2_n_tasks_max 9
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8635726958048400
Summary at N_det = 81920
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -279.46672541
# PT2 -0.12084663 0.00023993
# rPT2 -0.11839124 0.00023505
#
# E+PT2 -279.58757204 0.00023993
# E+rPT2 -279.58511665 0.00023505
# ============ =============================
N_det = 81920
N_states = 1
* State 1
< S^2 > = 5.435915015959424E-003
E = -279.466725408772
Variance = 0.755320419877868 +/- 1.919357903393517E-003
PT norm = 0.144012505685907 +/- 1.114445645578123E-004
PT2 = -0.120846627662674 +/- 2.399277018249336E-004
rPT2 = -0.118391240479244 +/- 2.350528003452248E-004
E+PT2 = -279.587572036435 +/- 2.399277018249336E-004
E+rPT2 = -279.585116649252 +/- 2.350528003452248E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.107726414916
Ven = -1076.41821837908
Vee = 305.699921119359
Vecp = 0.000000000000000E+000
T = 279.143845436032
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1364 -279.62642857
-0.1591 -279.62628070
-0.1876 -279.62736130
-0.2207 -279.62752486
-0.2561 -279.62770525
-0.2981 -279.62530806
-0.3420 -279.62187475
=========== ===================
* Number of unique alpha determinants 24272
* Number of unique beta determinants 24271
.. >>>>> [ RES MEM : 4.498692 GB ] [ VIRT MEM : 14.470486 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 149.815826 s ] [ CPU TIME: 15816.478921 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) 0.3570378758013248
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -279.4667254088 0.005436 0.397E-02
1 -279.4861566892 0.004976 0.290E-03
2 -279.4865145623 0.004975 0.192E-04
3 -279.4865614579 0.005045 0.173E-05
4 -279.4865672651 0.005077 0.150E-06
5 -279.4865677326 0.005083 0.138E-07
6 -279.4865677737 0.005085 0.145E-08
7 -279.4865677780 0.005086 0.131E-09
8 -279.4865677784 0.005087 0.123E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.652729 GB ] [ VIRT MEM : 14.667274 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 302.506455 s ] [ CPU TIME: 16254.005512 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.579464 GB ] [ VIRT MEM : 14.549103 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 302.516657 s ] [ CPU TIME: 16255.313902 s ] <<<<< ..
* Energy of state 1 -279.4865677784226
* S^2 of state 1 0.5086635194773493E-02
* Saved determinants 163840
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 4.494553 GB ] [ VIRT MEM : 14.470486 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 306.246767 s ] [ CPU TIME: 16390.543156 s ] <<<<< ..
* Number of generators 163840
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.497562 GB ] [ VIRT MEM : 14.470486 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 306.340730 s ] [ CPU TIME: 16402.568077 s ] <<<<< ..
* Number of selectors 163840
* pt2_n_tasks_max 17
* PT2 Energy denominator -279.4865677784226
.. >>>>> [ RES MEM : 4.519928 GB ] [ VIRT MEM : 14.491001 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 306.423488 s ] [ CPU TIME: 16413.161114 s ] <<<<< ..
* Number of generators 163840
* Number of comb teeth 100
.. >>>>> [ RES MEM : 4.519928 GB ] [ VIRT MEM : 14.491001 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 306.426000 s ] [ CPU TIME: 16413.483194 s ] <<<<< ..
* Number of selectors 163840
* pt2_n_tasks_max 17
* Number of tasks 190354
* Number of fragmented tasks 7226
* Number of threads for PT2 128
* Memory (Gb) 3.153342361748218
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -279.591955 0.226E-02 0.679708 0.175E-01 0.017420 0.332E-03 31.6511
4 -279.591704 0.156E-02 0.676218 0.124E-01 0.017403 0.223E-03 36.3915
5 -279.591005 0.138E-02 0.672906 0.963E-02 0.017263 0.223E-03 41.0550
6 -279.590998 0.112E-02 0.673472 0.796E-02 0.017261 0.182E-03 45.1708
7 -279.591322 0.103E-02 0.675376 0.734E-02 0.017310 0.160E-03 48.6783
8 -279.591235 0.935E-03 0.674500 0.703E-02 0.017302 0.138E-03 52.7874
9 -279.591407 0.813E-03 0.675451 0.620E-02 0.017333 0.120E-03 56.8266
10 -279.591262 0.744E-03 0.674025 0.574E-02 0.017320 0.108E-03 57.9948
11 -279.591651 0.781E-03 0.677041 0.626E-02 0.017370 0.105E-03 59.2163
12 -279.592058 0.822E-03 0.680689 0.637E-02 0.017415 0.117E-03 61.5659
13 -279.592082 0.749E-03 0.680986 0.573E-02 0.017418 0.109E-03 63.1422
14 -279.592223 0.706E-03 0.681886 0.559E-02 0.017441 0.997E-04 65.4647
15 -279.592223 0.662E-03 0.682325 0.521E-02 0.017435 0.949E-04 67.5714
17 -279.592167 0.559E-03 0.681866 0.443E-02 0.017423 0.809E-04 68.8348
18 -279.592384 0.571E-03 0.683928 0.467E-02 0.017445 0.792E-04 71.0246
19 -279.592151 0.589E-03 0.682194 0.475E-02 0.017413 0.814E-04 73.6088
20 -279.592175 0.566E-03 0.682280 0.449E-02 0.017418 0.785E-04 76.0695
22 -279.592436 0.557E-03 0.684354 0.451E-02 0.017450 0.750E-04 78.0369
23 -279.592350 0.539E-03 0.683948 0.433E-02 0.017434 0.733E-04 79.3367
25 -279.592188 0.481E-03 0.682483 0.377E-02 0.017415 0.674E-04 81.3273
26 -279.592219 0.463E-03 0.682838 0.364E-02 0.017418 0.648E-04 82.4863
27 -279.592122 0.464E-03 0.682130 0.373E-02 0.017406 0.634E-04 85.2152
28 -279.592141 0.448E-03 0.682605 0.363E-02 0.017402 0.612E-04 87.4018
29 -279.592145 0.425E-03 0.682691 0.346E-02 0.017403 0.578E-04 89.4244
30 -279.592319 0.434E-03 0.684455 0.361E-02 0.017418 0.579E-04 91.4368
31 -279.592294 0.422E-03 0.684001 0.346E-02 0.017420 0.571E-04 92.7660
32 -279.592325 0.408E-03 0.684096 0.337E-02 0.017428 0.545E-04 94.7413
34 -279.592166 0.405E-03 0.682905 0.334E-02 0.017406 0.542E-04 98.0027
36 -279.592228 0.414E-03 0.683435 0.335E-02 0.017413 0.562E-04 99.7952
38 -279.592109 0.416E-03 0.682236 0.342E-02 0.017405 0.556E-04 101.6450
39 -279.592163 0.409E-03 0.682597 0.335E-02 0.017414 0.548E-04 102.7081
41 -279.592274 0.396E-03 0.683636 0.324E-02 0.017426 0.529E-04 105.0112
42 -279.592221 0.390E-03 0.683172 0.320E-02 0.017420 0.519E-04 106.4059
43 -279.592146 0.389E-03 0.682509 0.319E-02 0.017411 0.515E-04 108.9865
45 -279.592138 0.371E-03 0.682555 0.309E-02 0.017408 0.480E-04 110.0231
47 -279.592173 0.362E-03 0.683087 0.299E-02 0.017408 0.478E-04 111.9685
49 -279.592252 0.351E-03 0.684047 0.289E-02 0.017410 0.459E-04 114.0191
51 -279.592212 0.341E-03 0.683480 0.282E-02 0.017410 0.444E-04 115.8767
53 -279.592206 0.329E-03 0.683315 0.272E-02 0.017411 0.429E-04 117.5612
55 -279.592251 0.320E-03 0.683685 0.263E-02 0.017417 0.419E-04 119.3264
58 -279.592118 0.305E-03 0.682686 0.249E-02 0.017398 0.401E-04 120.7056
61 -279.592127 0.295E-03 0.682739 0.241E-02 0.017401 0.392E-04 122.3857
63 -279.592165 0.290E-03 0.683142 0.236E-02 0.017403 0.382E-04 124.1619
65 -279.592145 0.284E-03 0.683015 0.231E-02 0.017400 0.375E-04 125.2603
68 -279.592151 0.275E-03 0.683041 0.224E-02 0.017401 0.362E-04 126.6172
71 -279.592173 0.263E-03 0.683197 0.212E-02 0.017404 0.352E-04 128.8291
74 -279.592213 0.255E-03 0.683555 0.205E-02 0.017408 0.341E-04 130.8468
76 -279.592202 0.250E-03 0.683521 0.200E-02 0.017406 0.339E-04 131.9516
77 -279.592204 0.247E-03 0.683582 0.197E-02 0.017405 0.334E-04 133.0224
80 -279.592252 0.241E-03 0.683965 0.192E-02 0.017411 0.327E-04 135.9965
84 -279.592287 0.230E-03 0.684263 0.184E-02 0.017415 0.312E-04 137.3892
86 -279.592237 0.228E-03 0.683808 0.182E-02 0.017409 0.307E-04 138.7643
87 -279.592229 0.225E-03 0.683715 0.180E-02 0.017409 0.303E-04 139.8794
89 -279.592235 0.230E-03 0.683791 0.184E-02 0.017409 0.310E-04 141.3535
92 -279.592257 0.228E-03 0.683982 0.183E-02 0.017412 0.304E-04 142.7742
93 -279.592248 0.225E-03 0.683982 0.181E-02 0.017410 0.302E-04 144.1489
97 -279.592267 0.219E-03 0.684269 0.176E-02 0.017410 0.292E-04 145.5291
98 -279.592232 0.220E-03 0.684001 0.177E-02 0.017405 0.293E-04 146.6818
103 -279.592254 0.213E-03 0.684266 0.172E-02 0.017406 0.283E-04 148.6282
105 -279.592218 0.209E-03 0.683974 0.169E-02 0.017402 0.277E-04 150.3622
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.741300462504815E-002
-------
.. >>>>> [ RES MEM : 5.371349 GB ] [ VIRT MEM : 15.372360 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 458.757392 s ] [ CPU TIME: 35806.694886 s ] <<<<< ..
* Number of generators 163840
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.371349 GB ] [ VIRT MEM : 15.372360 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 458.760557 s ] [ CPU TIME: 35806.697933 s ] <<<<< ..
* Number of selectors 163840
* pt2_n_tasks_max 17
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8809802223333640
Summary at N_det = 163840
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -279.48656778
# PT2 -0.10573453 0.00020598
# rPT2 -0.10392489 0.00020245
#
# E+PT2 -279.59230231 0.00020598
# E+rPT2 -279.59049267 0.00020245
# ============ =============================
N_det = 163840
N_states = 1
* State 1
< S^2 > = 5.086635194773493E-003
E = -279.486567778423
Variance = 0.684618756283648 +/- 1.659591491401999E-003
PT norm = 0.131958344279731 +/- 1.034638019277104E-004
PT2 = -0.105734533779411 +/- 2.059791813136987E-004
rPT2 = -0.103924889203060 +/- 2.024538514618350E-004
E+PT2 = -279.592302312202 +/- 2.059791813136987E-004
E+rPT2 = -279.590492667626 +/- 2.024538514618350E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.107726414916
Ven = -1076.41840216822
Vee = 305.655370582867
Vecp = 0.000000000000000E+000
T = 279.168737392013
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1184 -279.62911347
-0.1364 -279.62769942
-0.1591 -279.62705348
-0.1876 -279.62752882
-0.2207 -279.62760031
-0.2561 -279.62772169
-0.2981 -279.62580904
=========== ===================
* Number of unique alpha determinants 42064
* Number of unique beta determinants 42061
.. >>>>> [ RES MEM : 4.856285 GB ] [ VIRT MEM : 14.742409 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 502.636450 s ] [ CPU TIME: 36053.542646 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) 0.6799190975725651
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -279.4865677784 0.005087 0.324E-02
1 -279.5033297385 0.004834 0.296E-03
2 -279.5036520699 0.004869 0.195E-04
3 -279.5037011164 0.004924 0.172E-05
4 -279.5037070589 0.004945 0.207E-06
5 -279.5037077297 0.004948 0.198E-07
6 -279.5037077996 0.004948 0.233E-08
7 -279.5037078075 0.004949 0.258E-09
8 -279.5037078083 0.004949 0.273E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 5.149418 GB ] [ VIRT MEM : 15.130600 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 883.452076 s ] [ CPU TIME: 36763.937456 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.846649 GB ] [ VIRT MEM : 14.738499 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 883.485406 s ] [ CPU TIME: 36768.202928 s ] <<<<< ..
* Energy of state 1 -279.5037078083299
* S^2 of state 1 0.4948723539722314E-02
* Saved determinants 327680
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 4.839104 GB ] [ VIRT MEM : 14.738499 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 887.424024 s ] [ CPU TIME: 36892.500570 s ] <<<<< ..
* Number of generators 327680
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.846127 GB ] [ VIRT MEM : 14.738499 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 887.662839 s ] [ CPU TIME: 36923.068137 s ] <<<<< ..
* Number of selectors 327680
* pt2_n_tasks_max 33
* PT2 Energy denominator -279.5037078083299
.. >>>>> [ RES MEM : 4.889183 GB ] [ VIRT MEM : 14.778545 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 887.794474 s ] [ CPU TIME: 36939.907005 s ] <<<<< ..
* Number of generators 327680
* Number of comb teeth 100
.. >>>>> [ RES MEM : 4.890221 GB ] [ VIRT MEM : 14.778545 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 887.812027 s ] [ CPU TIME: 36942.152579 s ] <<<<< ..
* Number of selectors 327680
* pt2_n_tasks_max 33
* Number of tasks 369868
* Number of fragmented tasks 7964
* Number of threads for PT2 128
* Memory (Gb) 6.297268433868885
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -279.597396 0.532E-02 0.629217 0.371E-01 0.014788 0.818E-03 71.6423
4 -279.597751 0.360E-02 0.629315 0.253E-01 0.014895 0.552E-03 82.8550
5 -279.597335 0.271E-02 0.625585 0.188E-01 0.014856 0.422E-03 92.8983
6 -279.596465 0.235E-02 0.618722 0.164E-01 0.014744 0.361E-03 101.9103
7 -279.596020 0.203E-02 0.614894 0.144E-01 0.014695 0.307E-03 108.7236
8 -279.596621 0.183E-02 0.619574 0.130E-01 0.014776 0.278E-03 117.6320
9 -279.596622 0.161E-02 0.619902 0.115E-01 0.014773 0.243E-03 125.3676
10 -279.596472 0.141E-02 0.618221 0.102E-01 0.014765 0.213E-03 127.6783
11 -279.596093 0.134E-02 0.615422 0.977E-02 0.014712 0.197E-03 129.7473
12 -279.595656 0.130E-02 0.612337 0.966E-02 0.014645 0.186E-03 134.8642
13 -279.595884 0.124E-02 0.614574 0.963E-02 0.014663 0.170E-03 137.4431
14 -279.595712 0.115E-02 0.613551 0.889E-02 0.014634 0.160E-03 142.7684
15 -279.596050 0.112E-02 0.616334 0.889E-02 0.014678 0.150E-03 147.0682
17 -279.596507 0.108E-02 0.620296 0.871E-02 0.014731 0.141E-03 149.6430
18 -279.596656 0.103E-02 0.621656 0.832E-02 0.014747 0.134E-03 153.1396
19 -279.596680 0.973E-03 0.622156 0.788E-02 0.014745 0.126E-03 159.2393
20 -279.596683 0.917E-03 0.622339 0.742E-02 0.014743 0.119E-03 165.0953
21 -279.596747 0.874E-03 0.623209 0.711E-02 0.014745 0.113E-03 166.3360
22 -279.596824 0.836E-03 0.623630 0.679E-02 0.014760 0.109E-03 168.2495
23 -279.596794 0.807E-03 0.623346 0.657E-02 0.014756 0.105E-03 170.2012
24 -279.596579 0.803E-03 0.621410 0.659E-02 0.014734 0.103E-03 172.9268
25 -279.596770 0.804E-03 0.623132 0.675E-02 0.014758 0.101E-03 175.2126
26 -279.596617 0.788E-03 0.622010 0.658E-02 0.014734 0.100E-03 176.6410
27 -279.596771 0.774E-03 0.623255 0.646E-02 0.014752 0.978E-04 181.9804
28 -279.596766 0.754E-03 0.622930 0.631E-02 0.014758 0.953E-04 187.0567
29 -279.596765 0.720E-03 0.622635 0.606E-02 0.014763 0.907E-04 190.8086
30 -279.596932 0.709E-03 0.623511 0.579E-02 0.014792 0.930E-04 195.1509
31 -279.596919 0.688E-03 0.623862 0.560E-02 0.014781 0.908E-04 196.6122
32 -279.596754 0.687E-03 0.622508 0.559E-02 0.014761 0.902E-04 200.2412
33 -279.596881 0.678E-03 0.623112 0.545E-02 0.014786 0.910E-04 202.0393
34 -279.596881 0.651E-03 0.623279 0.527E-02 0.014782 0.868E-04 205.7257
35 -279.596930 0.634E-03 0.623667 0.513E-02 0.014789 0.845E-04 207.8524
36 -279.596854 0.621E-03 0.623116 0.501E-02 0.014779 0.830E-04 210.0184
37 -279.596868 0.604E-03 0.623446 0.488E-02 0.014778 0.807E-04 211.3626
38 -279.596927 0.589E-03 0.624045 0.471E-02 0.014782 0.789E-04 212.4632
39 -279.596962 0.574E-03 0.624100 0.459E-02 0.014791 0.775E-04 214.3404
40 -279.596914 0.562E-03 0.623670 0.449E-02 0.014786 0.757E-04 216.4667
41 -279.596975 0.551E-03 0.624285 0.443E-02 0.014791 0.741E-04 219.4238
42 -279.596869 0.548E-03 0.623347 0.443E-02 0.014779 0.733E-04 223.6106
43 -279.596858 0.535E-03 0.623211 0.432E-02 0.014779 0.716E-04 225.5515
45 -279.596756 0.511E-03 0.622464 0.407E-02 0.014766 0.695E-04 228.7573
47 -279.596824 0.497E-03 0.623131 0.394E-02 0.014773 0.681E-04 232.1318
49 -279.596820 0.486E-03 0.622753 0.384E-02 0.014780 0.664E-04 235.1632
50 -279.596833 0.476E-03 0.623055 0.378E-02 0.014779 0.651E-04 237.2010
51 -279.596815 0.467E-03 0.622879 0.371E-02 0.014777 0.638E-04 238.6940
52 -279.596780 0.455E-03 0.622701 0.364E-02 0.014770 0.612E-04 240.3271
54 -279.596867 0.440E-03 0.623580 0.352E-02 0.014778 0.596E-04 243.3639
55 -279.596965 0.443E-03 0.624520 0.358E-02 0.014787 0.593E-04 244.6492
56 -279.597032 0.441E-03 0.625039 0.356E-02 0.014796 0.590E-04 245.8339
58 -279.596954 0.431E-03 0.624303 0.350E-02 0.014788 0.574E-04 248.5901
61 -279.596985 0.407E-03 0.624389 0.331E-02 0.014795 0.540E-04 250.3265
62 -279.596966 0.398E-03 0.624104 0.324E-02 0.014795 0.531E-04 251.7683
63 -279.596979 0.392E-03 0.624269 0.319E-02 0.014796 0.522E-04 253.8687
65 -279.596957 0.381E-03 0.624059 0.310E-02 0.014793 0.507E-04 255.1666
67 -279.596940 0.370E-03 0.623855 0.301E-02 0.014793 0.492E-04 256.5287
68 -279.596895 0.367E-03 0.623483 0.298E-02 0.014787 0.488E-04 257.9586
69 -279.596847 0.365E-03 0.623088 0.295E-02 0.014781 0.489E-04 259.2355
70 -279.596877 0.361E-03 0.623251 0.292E-02 0.014786 0.485E-04 260.2433
71 -279.596823 0.360E-03 0.622895 0.290E-02 0.014778 0.485E-04 262.4446
72 -279.596813 0.355E-03 0.622808 0.286E-02 0.014777 0.478E-04 264.5875
74 -279.596852 0.346E-03 0.622933 0.278E-02 0.014785 0.469E-04 266.3033
76 -279.596788 0.342E-03 0.622193 0.274E-02 0.014781 0.463E-04 267.9057
77 -279.596786 0.337E-03 0.622051 0.271E-02 0.014783 0.457E-04 270.1752
78 -279.596739 0.336E-03 0.621725 0.270E-02 0.014776 0.457E-04 271.7413
80 -279.596670 0.327E-03 0.621163 0.264E-02 0.014768 0.440E-04 274.2073
82 -279.596606 0.323E-03 0.620724 0.261E-02 0.014759 0.436E-04 276.2441
83 -279.596609 0.319E-03 0.620733 0.257E-02 0.014759 0.430E-04 277.4033
85 -279.596626 0.316E-03 0.620861 0.253E-02 0.014762 0.426E-04 279.8408
86 -279.596619 0.312E-03 0.620830 0.250E-02 0.014761 0.421E-04 281.4774
87 -279.596623 0.308E-03 0.620835 0.247E-02 0.014762 0.416E-04 283.2846
89 -279.596644 0.302E-03 0.620978 0.242E-02 0.014765 0.407E-04 284.6453
91 -279.596602 0.297E-03 0.620643 0.237E-02 0.014760 0.403E-04 287.1761
92 -279.596638 0.296E-03 0.620860 0.235E-02 0.014766 0.403E-04 288.4726
93 -279.596629 0.293E-03 0.620761 0.233E-02 0.014765 0.399E-04 289.5464
95 -279.596567 0.290E-03 0.620187 0.232E-02 0.014758 0.394E-04 290.8351
96 -279.596611 0.289E-03 0.620593 0.231E-02 0.014763 0.390E-04 292.4053
98 -279.596592 0.289E-03 0.620517 0.231E-02 0.014759 0.390E-04 294.6606
100 -279.596563 0.288E-03 0.620303 0.231E-02 0.014755 0.387E-04 295.8491
103 -279.596544 0.281E-03 0.620178 0.225E-02 0.014752 0.378E-04 298.5841
104 -279.596496 0.283E-03 0.619856 0.225E-02 0.014744 0.382E-04 299.9082
105 -279.596519 0.281E-03 0.620020 0.223E-02 0.014748 0.380E-04 301.4105
107 -279.596493 0.283E-03 0.619824 0.226E-02 0.014745 0.381E-04 302.6616
110 -279.596518 0.278E-03 0.619952 0.221E-02 0.014749 0.374E-04 304.8356
111 -279.596515 0.275E-03 0.619920 0.218E-02 0.014749 0.370E-04 306.6078
113 -279.596581 0.274E-03 0.620466 0.218E-02 0.014757 0.369E-04 307.8813
115 -279.596559 0.270E-03 0.620321 0.215E-02 0.014754 0.364E-04 309.7876
118 -279.596564 0.267E-03 0.620372 0.214E-02 0.014755 0.357E-04 312.6644
120 -279.596621 0.266E-03 0.620868 0.214E-02 0.014762 0.355E-04 314.2628
122 -279.596606 0.264E-03 0.620732 0.213E-02 0.014760 0.350E-04 315.9217
123 -279.596604 0.257E-03 0.620728 0.209E-02 0.014760 0.337E-04 317.6769
124 -279.596623 0.256E-03 0.620844 0.208E-02 0.014763 0.336E-04 319.0553
125 -279.596642 0.254E-03 0.620945 0.207E-02 0.014766 0.335E-04 320.7448
126 -279.596629 0.252E-03 0.620788 0.205E-02 0.014765 0.332E-04 323.5242
128 -279.596609 0.250E-03 0.620637 0.203E-02 0.014763 0.329E-04 324.7271
131 -279.596670 0.250E-03 0.621196 0.203E-02 0.014769 0.328E-04 326.9924
134 -279.596600 0.249E-03 0.620493 0.202E-02 0.014763 0.326E-04 328.9551
136 -279.596565 0.247E-03 0.620173 0.201E-02 0.014760 0.323E-04 330.8784
137 -279.596570 0.245E-03 0.620251 0.200E-02 0.014759 0.321E-04 332.4946
139 -279.596573 0.242E-03 0.620221 0.197E-02 0.014761 0.317E-04 334.4864
141 -279.596543 0.238E-03 0.619984 0.194E-02 0.014757 0.313E-04 335.6460
142 -279.596542 0.236E-03 0.619965 0.192E-02 0.014757 0.311E-04 337.2443
143 -279.596543 0.235E-03 0.619934 0.191E-02 0.014758 0.309E-04 338.4584
145 -279.596585 0.234E-03 0.620284 0.190E-02 0.014763 0.307E-04 339.7191
146 -279.596581 0.232E-03 0.620230 0.189E-02 0.014763 0.305E-04 340.7377
147 -279.596561 0.231E-03 0.620100 0.188E-02 0.014760 0.305E-04 342.0538
148 -279.596538 0.231E-03 0.619876 0.188E-02 0.014757 0.304E-04 343.0791
149 -279.596516 0.232E-03 0.619711 0.189E-02 0.014754 0.304E-04 344.3543
151 -279.596506 0.229E-03 0.619671 0.186E-02 0.014752 0.301E-04 345.6972
152 -279.596499 0.228E-03 0.619637 0.185E-02 0.014751 0.299E-04 347.8036
153 -279.596493 0.226E-03 0.619602 0.184E-02 0.014750 0.297E-04 348.8666
154 -279.596476 0.225E-03 0.619470 0.183E-02 0.014748 0.296E-04 350.0393
155 -279.596498 0.225E-03 0.619675 0.183E-02 0.014750 0.295E-04 352.2635
157 -279.596513 0.223E-03 0.619825 0.182E-02 0.014752 0.294E-04 353.9559
159 -279.596545 0.219E-03 0.619966 0.177E-02 0.014758 0.290E-04 357.9556
163 -279.596579 0.215E-03 0.620247 0.174E-02 0.014762 0.284E-04 359.4031
165 -279.596570 0.213E-03 0.620185 0.173E-02 0.014761 0.281E-04 361.2668
168 -279.596475 0.214E-03 0.619458 0.174E-02 0.014748 0.280E-04 362.8711
170 -279.596496 0.214E-03 0.619610 0.175E-02 0.014751 0.280E-04 365.5566
171 -279.596494 0.213E-03 0.619621 0.174E-02 0.014750 0.278E-04 366.6115
172 -279.596473 0.213E-03 0.619464 0.173E-02 0.014747 0.278E-04 368.5239
174 -279.596494 0.217E-03 0.619659 0.177E-02 0.014749 0.283E-04 369.6459
175 -279.596448 0.220E-03 0.619242 0.180E-02 0.014744 0.285E-04 370.9272
176 -279.596461 0.219E-03 0.619327 0.179E-02 0.014746 0.285E-04 372.1453
177 -279.596463 0.218E-03 0.619307 0.178E-02 0.014747 0.283E-04 373.3344
181 -279.596443 0.213E-03 0.619152 0.174E-02 0.014744 0.278E-04 375.1599
183 -279.596436 0.211E-03 0.619081 0.173E-02 0.014744 0.275E-04 376.7376
186 -279.596432 0.210E-03 0.618945 0.172E-02 0.014745 0.273E-04 378.4624
189 -279.596418 0.209E-03 0.618795 0.171E-02 0.014744 0.272E-04 380.6325
191 -279.596445 0.209E-03 0.619016 0.171E-02 0.014747 0.271E-04 383.3695
193 -279.596454 0.208E-03 0.619074 0.170E-02 0.014749 0.270E-04 384.6362
194 -279.596476 0.208E-03 0.619217 0.171E-02 0.014752 0.270E-04 385.7880
195 -279.596479 0.207E-03 0.619252 0.170E-02 0.014752 0.269E-04 387.9910
199 -279.596530 0.206E-03 0.619633 0.168E-02 0.014759 0.267E-04 389.1089
201 -279.596520 0.204E-03 0.619540 0.167E-02 0.014758 0.264E-04 390.7599
203 -279.596522 0.203E-03 0.619538 0.166E-02 0.014759 0.264E-04 392.3375
207 -279.596558 0.198E-03 0.619911 0.162E-02 0.014762 0.257E-04 394.9011
213 -279.596572 0.194E-03 0.619947 0.158E-02 0.014765 0.252E-04 396.9446
215 -279.596601 0.193E-03 0.620143 0.157E-02 0.014769 0.252E-04 398.9523
216 -279.596597 0.192E-03 0.620115 0.157E-02 0.014768 0.250E-04 400.9943
218 -279.596629 0.190E-03 0.620371 0.155E-02 0.014772 0.248E-04 402.8314
221 -279.596596 0.190E-03 0.620144 0.155E-02 0.014768 0.248E-04 404.6121
224 -279.596614 0.190E-03 0.620285 0.155E-02 0.014770 0.247E-04 405.6670
226 -279.596608 0.188E-03 0.620209 0.153E-02 0.014770 0.245E-04 407.3464
228 -279.596617 0.187E-03 0.620294 0.153E-02 0.014770 0.244E-04 408.7595
230 -279.596555 0.184E-03 0.619771 0.151E-02 0.014763 0.237E-04 410.3934
231 -279.596555 0.183E-03 0.619772 0.150E-02 0.014763 0.236E-04 411.7724
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.476317117509402E-002
-------
.. >>>>> [ RES MEM : 4.598904 GB ] [ VIRT MEM : 14.442749 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1301.788635 s ] [ CPU TIME: 89695.514277 s ] <<<<< ..
* Number of generators 327680
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.598904 GB ] [ VIRT MEM : 14.442749 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1301.795040 s ] [ CPU TIME: 89695.520558 s ] <<<<< ..
* Number of selectors 327680
* pt2_n_tasks_max 33
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8957763410773915
Summary at N_det = 327680
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -279.50370781
# PT2 -0.09284714 0.00018275
# rPT2 -0.09149636 0.00018009
#
# E+PT2 -279.59655495 0.00018275
# E+rPT2 -279.59520417 0.00018009
# ============ =============================
N_det = 327680
N_states = 1
* State 1
< S^2 > = 4.948723539722314E-003
E = -279.503707808330
Variance = 0.619772199909025 +/- 1.501256857967092E-003
PT norm = 0.121503790784872 +/- 9.730133423474037E-005
PT2 = -9.284714046430681E-002 +/- 1.827470518619686E-004
rPT2 = -9.149636398095724E-002 +/- 1.800883763354832E-004
E+PT2 = -279.596554948794 +/- 1.827470518619686E-004
E+rPT2 = -279.595204172311 +/- 1.800883763354832E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.107726414916
Ven = -1076.41204892398
Vee = 305.610403152166
Vecp = 0.000000000000000E+000
T = 279.190211548564
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1039 -279.62988935
-0.1184 -279.62949550
-0.1364 -279.62845885
-0.1591 -279.62773143
-0.1876 -279.62786824
-0.2207 -279.62783239
-0.2561 -279.62787866
=========== ===================
* Number of unique alpha determinants 72579
* Number of unique beta determinants 72582
.. >>>>> [ RES MEM : 4.821442 GB ] [ VIRT MEM : 14.658607 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1414.108517 s ] [ CPU TIME: 89989.718075 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) 1.299090441316366
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -279.5037078083 0.004949 0.276E-02
1 -279.5189028306 0.004692 0.206E-03
2 -279.5191758063 0.004745 0.129E-04
3 -279.5192114043 0.004781 0.144E-05
4 -279.5192161055 0.004787 0.216E-06
5 -279.5192168179 0.004784 0.295E-07
6 -279.5192169214 0.004781 0.467E-08
7 -279.5192169364 0.004781 0.747E-09
8 -279.5192169388 0.004781 0.113E-09
9 -279.5192169391 0.004780 0.181E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 5.448380 GB ] [ VIRT MEM : 15.433502 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2522.610560 s ] [ CPU TIME: 91769.017516 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.813580 GB ] [ VIRT MEM : 14.650776 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2522.667579 s ] [ CPU TIME: 91776.316294 s ] <<<<< ..
* Energy of state 1 -279.5192169391399
* S^2 of state 1 0.4780329375233565E-02
* Saved determinants 655360
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 4.798016 GB ] [ VIRT MEM : 14.646866 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2531.989076 s ] [ CPU TIME: 91983.256740 s ] <<<<< ..
* Number of generators 655360
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.764435 GB ] [ VIRT MEM : 14.598972 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2532.381643 s ] [ CPU TIME: 92030.020731 s ] <<<<< ..
* Number of selectors 655360
* pt2_n_tasks_max 66
* PT2 Energy denominator -279.5192169391399
.. >>>>> [ RES MEM : 4.842674 GB ] [ VIRT MEM : 14.678082 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2532.587455 s ] [ CPU TIME: 92056.362615 s ] <<<<< ..
* Number of generators 655360
* Number of comb teeth 100
.. >>>>> [ RES MEM : 4.842674 GB ] [ VIRT MEM : 14.678082 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2532.595757 s ] [ CPU TIME: 92057.425076 s ] <<<<< ..
* Number of selectors 655360
* pt2_n_tasks_max 66
* Number of tasks 738079
* Number of fragmented tasks 8743
* Number of threads for PT2 128
* Memory (Gb) 12.58518689572811
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -279.600032 0.507E-02 0.555281 0.449E-01 0.012470 0.560E-03 154.4002
4 -279.599298 0.351E-02 0.548496 0.312E-01 0.012385 0.390E-03 176.9210
5 -279.598516 0.277E-02 0.543259 0.240E-01 0.012254 0.327E-03 196.7490
6 -279.598453 0.222E-02 0.541297 0.193E-01 0.012283 0.264E-03 217.7379
7 -279.599459 0.212E-02 0.549133 0.179E-01 0.012409 0.258E-03 233.1149
8 -279.599030 0.188E-02 0.545429 0.160E-01 0.012357 0.226E-03 252.1454
9 -279.599226 0.167E-02 0.548004 0.145E-01 0.012360 0.197E-03 268.9340
10 -279.599281 0.148E-02 0.548982 0.129E-01 0.012354 0.173E-03 272.6027
11 -279.599393 0.134E-02 0.549732 0.117E-01 0.012366 0.153E-03 279.2072
12 -279.599213 0.124E-02 0.548492 0.108E-01 0.012341 0.142E-03 287.7784
13 -279.599063 0.113E-02 0.547751 0.977E-02 0.012311 0.133E-03 292.3893
14 -279.599295 0.107E-02 0.548853 0.900E-02 0.012357 0.131E-03 304.3228
15 -279.599298 0.990E-03 0.548477 0.838E-02 0.012367 0.122E-03 311.3609
17 -279.599438 0.879E-03 0.550344 0.751E-02 0.012373 0.110E-03 315.9288
18 -279.599246 0.850E-03 0.549204 0.717E-02 0.012342 0.108E-03 321.6733
19 -279.599287 0.802E-03 0.549411 0.684E-02 0.012349 0.999E-04 334.3720
20 -279.599353 0.766E-03 0.549598 0.652E-02 0.012365 0.961E-04 345.4679
21 -279.599374 0.729E-03 0.549895 0.621E-02 0.012367 0.914E-04 347.6848
22 -279.599296 0.694E-03 0.549700 0.583E-02 0.012348 0.892E-04 354.4149
23 -279.599197 0.670E-03 0.548737 0.566E-02 0.012338 0.858E-04 358.9362
24 -279.599114 0.647E-03 0.548129 0.545E-02 0.012323 0.834E-04 363.5259
25 -279.599010 0.629E-03 0.547443 0.526E-02 0.012307 0.817E-04 366.6439
26 -279.599058 0.605E-03 0.548037 0.509E-02 0.012311 0.786E-04 369.6711
27 -279.598991 0.586E-03 0.547313 0.495E-02 0.012306 0.758E-04 381.6802
28 -279.598872 0.577E-03 0.546345 0.482E-02 0.012290 0.754E-04 392.1685
29 -279.598889 0.554E-03 0.546360 0.454E-02 0.012295 0.737E-04 401.7579
30 -279.598827 0.541E-03 0.546113 0.442E-02 0.012281 0.726E-04 410.4457
31 -279.598984 0.541E-03 0.547168 0.437E-02 0.012305 0.722E-04 414.6921
32 -279.599104 0.538E-03 0.548072 0.432E-02 0.012321 0.718E-04 421.3547
33 -279.599071 0.522E-03 0.547647 0.421E-02 0.012319 0.696E-04 425.7056
34 -279.599137 0.520E-03 0.547645 0.412E-02 0.012337 0.705E-04 433.2176
35 -279.599188 0.508E-03 0.547742 0.400E-02 0.012350 0.696E-04 437.8045
36 -279.599365 0.525E-03 0.549037 0.410E-02 0.012375 0.721E-04 440.9602
37 -279.599495 0.520E-03 0.550380 0.410E-02 0.012386 0.711E-04 444.0691
38 -279.599775 0.579E-03 0.552641 0.459E-02 0.012422 0.782E-04 446.3805
39 -279.599748 0.562E-03 0.552331 0.447E-02 0.012421 0.757E-04 448.9851
40 -279.599912 0.572E-03 0.553683 0.457E-02 0.012441 0.766E-04 453.8627
41 -279.599878 0.558E-03 0.553345 0.442E-02 0.012437 0.753E-04 458.6148
42 -279.599971 0.553E-03 0.554011 0.436E-02 0.012451 0.748E-04 466.1193
43 -279.599978 0.540E-03 0.554098 0.426E-02 0.012451 0.730E-04 471.5592
44 -279.599991 0.527E-03 0.554093 0.412E-02 0.012454 0.718E-04 474.9762
45 -279.599986 0.515E-03 0.554105 0.402E-02 0.012453 0.702E-04 478.0754
47 -279.599901 0.504E-03 0.553494 0.391E-02 0.012441 0.698E-04 484.5436
48 -279.600060 0.519E-03 0.554709 0.402E-02 0.012463 0.716E-04 486.5738
49 -279.600013 0.510E-03 0.554389 0.395E-02 0.012455 0.706E-04 489.9206
50 -279.600023 0.500E-03 0.554369 0.387E-02 0.012458 0.691E-04 493.1148
51 -279.599953 0.496E-03 0.553801 0.384E-02 0.012449 0.683E-04 497.2945
52 -279.599936 0.483E-03 0.553549 0.378E-02 0.012450 0.656E-04 499.7043
53 -279.599988 0.477E-03 0.554030 0.374E-02 0.012456 0.647E-04 501.9790
54 -279.600026 0.470E-03 0.554004 0.367E-02 0.012468 0.645E-04 506.1968
55 -279.600044 0.460E-03 0.554094 0.357E-02 0.012471 0.636E-04 507.7822
56 -279.600020 0.452E-03 0.553831 0.351E-02 0.012470 0.625E-04 509.7833
58 -279.600008 0.436E-03 0.553717 0.338E-02 0.012468 0.602E-04 514.7101
59 -279.599973 0.430E-03 0.553472 0.333E-02 0.012462 0.594E-04 515.8071
60 -279.600002 0.423E-03 0.553880 0.330E-02 0.012464 0.584E-04 517.5059
61 -279.599874 0.432E-03 0.552624 0.340E-02 0.012452 0.588E-04 520.8632
62 -279.599836 0.427E-03 0.552320 0.336E-02 0.012447 0.581E-04 522.9813
63 -279.599901 0.425E-03 0.553002 0.337E-02 0.012452 0.574E-04 528.1878
65 -279.599870 0.412E-03 0.552683 0.326E-02 0.012450 0.562E-04 530.4735
67 -279.600069 0.424E-03 0.554206 0.334E-02 0.012477 0.576E-04 533.8491
68 -279.600122 0.421E-03 0.554640 0.332E-02 0.012483 0.571E-04 536.3516
69 -279.600096 0.416E-03 0.554427 0.328E-02 0.012480 0.564E-04 539.4379
71 -279.600006 0.406E-03 0.553792 0.321E-02 0.012466 0.548E-04 543.9446
72 -279.600000 0.400E-03 0.553795 0.317E-02 0.012464 0.541E-04 545.1818
73 -279.600025 0.395E-03 0.553970 0.313E-02 0.012468 0.535E-04 548.6103
74 -279.600077 0.393E-03 0.554434 0.312E-02 0.012473 0.530E-04 551.3572
75 -279.600182 0.407E-03 0.555381 0.328E-02 0.012486 0.536E-04 553.2640
76 -279.600193 0.401E-03 0.555616 0.325E-02 0.012484 0.529E-04 555.7974
77 -279.600194 0.396E-03 0.555603 0.320E-02 0.012485 0.522E-04 559.9590
78 -279.600142 0.394E-03 0.555251 0.318E-02 0.012477 0.522E-04 564.0446
80 -279.600123 0.387E-03 0.555184 0.311E-02 0.012473 0.513E-04 569.0137
81 -279.600093 0.383E-03 0.554909 0.308E-02 0.012469 0.508E-04 570.1439
82 -279.600032 0.383E-03 0.554453 0.308E-02 0.012461 0.509E-04 573.7703
84 -279.600052 0.371E-03 0.554672 0.298E-02 0.012462 0.494E-04 577.6118
85 -279.600092 0.369E-03 0.555031 0.297E-02 0.012467 0.490E-04 580.6711
86 -279.600048 0.367E-03 0.554654 0.295E-02 0.012462 0.487E-04 583.1022
87 -279.600100 0.367E-03 0.555070 0.295E-02 0.012469 0.486E-04 587.1868
89 -279.600112 0.358E-03 0.555293 0.288E-02 0.012468 0.474E-04 590.3091
91 -279.600089 0.351E-03 0.555112 0.282E-02 0.012465 0.465E-04 595.6070
92 -279.600154 0.353E-03 0.555625 0.284E-02 0.012474 0.468E-04 597.7085
93 -279.600206 0.353E-03 0.555952 0.283E-02 0.012482 0.470E-04 600.3155
95 -279.600292 0.357E-03 0.556682 0.286E-02 0.012492 0.474E-04 602.6491
96 -279.600298 0.355E-03 0.556866 0.285E-02 0.012490 0.470E-04 605.8767
97 -279.600355 0.356E-03 0.557385 0.287E-02 0.012496 0.469E-04 613.3258
103 -279.600451 0.351E-03 0.558289 0.282E-02 0.012506 0.463E-04 616.9658
104 -279.600419 0.349E-03 0.558054 0.281E-02 0.012501 0.461E-04 621.1575
105 -279.600399 0.346E-03 0.557847 0.279E-02 0.012499 0.457E-04 623.7399
107 -279.600484 0.345E-03 0.558562 0.278E-02 0.012509 0.455E-04 625.6892
109 -279.600509 0.340E-03 0.558954 0.275E-02 0.012509 0.446E-04 627.6278
110 -279.600492 0.337E-03 0.558844 0.273E-02 0.012507 0.443E-04 631.0446
111 -279.600459 0.335E-03 0.558674 0.271E-02 0.012501 0.441E-04 633.6439
113 -279.600461 0.330E-03 0.558655 0.266E-02 0.012502 0.436E-04 636.0495
114 -279.600517 0.331E-03 0.559094 0.267E-02 0.012509 0.438E-04 639.3997
115 -279.600493 0.330E-03 0.558900 0.265E-02 0.012506 0.435E-04 641.4874
116 -279.600486 0.327E-03 0.558812 0.263E-02 0.012506 0.432E-04 642.8826
117 -279.600511 0.325E-03 0.559016 0.262E-02 0.012509 0.429E-04 645.9257
120 -279.600554 0.327E-03 0.559341 0.263E-02 0.012515 0.433E-04 650.2551
122 -279.600513 0.324E-03 0.559033 0.260E-02 0.012509 0.430E-04 652.4104
123 -279.600519 0.318E-03 0.559168 0.256E-02 0.012509 0.421E-04 656.5457
124 -279.600514 0.316E-03 0.559149 0.254E-02 0.012508 0.418E-04 659.6235
125 -279.600548 0.315E-03 0.559384 0.253E-02 0.012512 0.418E-04 663.7377
126 -279.600565 0.313E-03 0.559590 0.252E-02 0.012513 0.414E-04 667.8440
128 -279.600552 0.309E-03 0.559420 0.249E-02 0.012513 0.408E-04 670.6719
129 -279.600585 0.308E-03 0.559698 0.249E-02 0.012517 0.407E-04 671.8770
131 -279.600591 0.306E-03 0.559803 0.248E-02 0.012517 0.404E-04 675.5923
132 -279.600597 0.304E-03 0.559878 0.246E-02 0.012517 0.401E-04 677.0170
134 -279.600576 0.300E-03 0.559770 0.243E-02 0.012513 0.395E-04 678.5292
135 -279.600579 0.298E-03 0.559763 0.241E-02 0.012514 0.392E-04 680.5949
136 -279.600564 0.296E-03 0.559658 0.240E-02 0.012512 0.389E-04 683.0719
137 -279.600562 0.294E-03 0.559693 0.238E-02 0.012511 0.387E-04 686.0641
138 -279.600550 0.292E-03 0.559611 0.236E-02 0.012509 0.384E-04 688.5719
139 -279.600513 0.292E-03 0.559364 0.236E-02 0.012503 0.386E-04 690.2308
141 -279.600487 0.289E-03 0.559095 0.233E-02 0.012501 0.381E-04 692.8132
142 -279.600487 0.287E-03 0.559099 0.232E-02 0.012501 0.378E-04 694.8775
143 -279.600580 0.300E-03 0.559852 0.242E-02 0.012513 0.394E-04 698.3383
144 -279.600579 0.298E-03 0.559814 0.240E-02 0.012513 0.391E-04 699.4076
145 -279.600602 0.297E-03 0.560022 0.240E-02 0.012516 0.389E-04 701.0397
146 -279.600584 0.295E-03 0.559850 0.239E-02 0.012514 0.387E-04 702.4006
147 -279.600595 0.293E-03 0.559996 0.237E-02 0.012514 0.385E-04 706.1621
148 -279.600637 0.294E-03 0.560272 0.237E-02 0.012521 0.388E-04 708.6267
149 -279.600660 0.293E-03 0.560439 0.236E-02 0.012524 0.386E-04 709.9233
151 -279.600619 0.290E-03 0.560052 0.234E-02 0.012520 0.382E-04 711.8843
152 -279.600613 0.288E-03 0.560012 0.232E-02 0.012519 0.379E-04 715.7586
153 -279.600648 0.288E-03 0.560349 0.233E-02 0.012523 0.379E-04 718.2569
154 -279.600627 0.287E-03 0.560167 0.232E-02 0.012520 0.377E-04 722.0462
155 -279.600651 0.286E-03 0.560338 0.231E-02 0.012524 0.376E-04 723.8142
156 -279.600651 0.284E-03 0.560335 0.230E-02 0.012524 0.373E-04 725.5861
157 -279.600655 0.282E-03 0.560384 0.229E-02 0.012524 0.371E-04 727.2858
158 -279.600665 0.281E-03 0.560508 0.227E-02 0.012525 0.369E-04 728.8398
159 -279.600651 0.279E-03 0.560370 0.226E-02 0.012523 0.366E-04 731.1325
160 -279.600672 0.278E-03 0.560500 0.225E-02 0.012527 0.365E-04 733.2392
162 -279.600723 0.277E-03 0.560959 0.225E-02 0.012533 0.363E-04 734.8796
163 -279.600743 0.276E-03 0.561006 0.224E-02 0.012537 0.364E-04 738.5641
165 -279.600757 0.273E-03 0.561108 0.221E-02 0.012539 0.360E-04 741.5951
167 -279.600730 0.271E-03 0.560906 0.219E-02 0.012535 0.357E-04 742.7282
168 -279.600777 0.273E-03 0.561274 0.221E-02 0.012542 0.360E-04 744.5939
169 -279.600831 0.276E-03 0.561737 0.224E-02 0.012548 0.363E-04 747.6243
170 -279.600807 0.276E-03 0.561529 0.224E-02 0.012546 0.362E-04 751.0259
171 -279.600846 0.277E-03 0.561826 0.225E-02 0.012551 0.364E-04 753.7570
172 -279.600835 0.276E-03 0.561752 0.223E-02 0.012549 0.362E-04 757.2362
174 -279.600883 0.275E-03 0.562146 0.224E-02 0.012555 0.361E-04 758.9836
175 -279.600877 0.274E-03 0.562150 0.222E-02 0.012554 0.359E-04 761.9832
176 -279.600884 0.272E-03 0.562138 0.221E-02 0.012556 0.356E-04 763.7474
177 -279.600871 0.271E-03 0.562026 0.220E-02 0.012555 0.354E-04 765.5372
179 -279.600837 0.269E-03 0.561788 0.219E-02 0.012550 0.353E-04 768.1530
181 -279.600850 0.267E-03 0.561910 0.217E-02 0.012551 0.349E-04 770.4369
182 -279.600845 0.265E-03 0.561862 0.216E-02 0.012551 0.347E-04 772.7885
184 -279.600829 0.261E-03 0.561676 0.212E-02 0.012549 0.342E-04 773.8099
185 -279.600853 0.261E-03 0.561849 0.212E-02 0.012553 0.342E-04 774.9749
186 -279.600900 0.264E-03 0.562202 0.214E-02 0.012559 0.347E-04 777.2446
188 -279.600889 0.262E-03 0.562109 0.213E-02 0.012558 0.344E-04 778.8644
189 -279.600872 0.261E-03 0.561982 0.212E-02 0.012555 0.343E-04 780.6265
190 -279.600851 0.261E-03 0.561836 0.211E-02 0.012553 0.342E-04 783.2489
191 -279.600861 0.260E-03 0.561967 0.211E-02 0.012553 0.340E-04 787.2440
193 -279.600857 0.257E-03 0.561966 0.209E-02 0.012552 0.338E-04 789.5819
194 -279.600884 0.258E-03 0.562124 0.209E-02 0.012557 0.338E-04 790.8491
195 -279.600874 0.256E-03 0.562071 0.208E-02 0.012555 0.336E-04 792.1822
197 -279.600891 0.254E-03 0.562180 0.206E-02 0.012557 0.334E-04 794.7371
198 -279.600891 0.253E-03 0.562189 0.205E-02 0.012557 0.332E-04 797.3977
201 -279.600912 0.251E-03 0.562351 0.204E-02 0.012560 0.329E-04 799.9027
203 -279.600900 0.249E-03 0.562205 0.202E-02 0.012560 0.326E-04 805.0505
207 -279.600916 0.249E-03 0.562479 0.203E-02 0.012559 0.326E-04 807.2015
208 -279.600943 0.250E-03 0.562684 0.203E-02 0.012563 0.326E-04 808.7958
210 -279.600936 0.249E-03 0.562637 0.202E-02 0.012562 0.325E-04 810.8559
213 -279.600910 0.246E-03 0.562434 0.200E-02 0.012558 0.322E-04 813.0131
214 -279.600899 0.245E-03 0.562321 0.199E-02 0.012557 0.320E-04 814.4631
215 -279.600907 0.244E-03 0.562394 0.198E-02 0.012558 0.319E-04 817.6287
217 -279.600903 0.242E-03 0.562361 0.197E-02 0.012558 0.316E-04 823.7305
221 -279.600894 0.239E-03 0.562247 0.194E-02 0.012557 0.312E-04 826.1499
223 -279.600873 0.237E-03 0.562088 0.193E-02 0.012554 0.310E-04 827.2601
224 -279.600863 0.236E-03 0.562012 0.192E-02 0.012553 0.309E-04 829.4712
226 -279.600866 0.235E-03 0.562026 0.191E-02 0.012554 0.306E-04 832.0906
227 -279.600853 0.234E-03 0.561937 0.190E-02 0.012552 0.306E-04 833.2837
228 -279.600880 0.235E-03 0.562155 0.191E-02 0.012555 0.307E-04 834.9251
229 -279.600883 0.234E-03 0.562154 0.190E-02 0.012556 0.305E-04 837.4080
230 -279.600864 0.233E-03 0.562001 0.190E-02 0.012554 0.305E-04 838.9828
231 -279.600864 0.231E-03 0.561997 0.188E-02 0.012554 0.302E-04 841.0643
232 -279.600872 0.230E-03 0.562038 0.187E-02 0.012555 0.301E-04 843.4907
234 -279.600853 0.229E-03 0.561877 0.186E-02 0.012553 0.299E-04 844.5781
236 -279.600854 0.227E-03 0.561900 0.184E-02 0.012552 0.297E-04 846.8329
239 -279.600852 0.226E-03 0.561840 0.184E-02 0.012553 0.296E-04 848.6365
240 -279.600861 0.225E-03 0.561907 0.183E-02 0.012554 0.295E-04 851.6757
243 -279.600861 0.225E-03 0.561940 0.183E-02 0.012554 0.295E-04 853.2290
244 -279.600846 0.225E-03 0.561824 0.182E-02 0.012552 0.295E-04 854.7984
247 -279.600812 0.223E-03 0.561609 0.181E-02 0.012546 0.292E-04 857.1340
248 -279.600788 0.223E-03 0.561420 0.181E-02 0.012543 0.292E-04 858.2768
250 -279.600794 0.225E-03 0.561467 0.182E-02 0.012544 0.294E-04 860.5429
251 -279.600798 0.224E-03 0.561518 0.182E-02 0.012545 0.293E-04 862.1357
253 -279.600808 0.223E-03 0.561580 0.181E-02 0.012546 0.291E-04 863.6994
254 -279.600808 0.222E-03 0.561584 0.180E-02 0.012546 0.290E-04 864.8443
255 -279.600855 0.218E-03 0.561905 0.178E-02 0.012553 0.285E-04 866.0965
256 -279.600846 0.218E-03 0.561845 0.177E-02 0.012552 0.284E-04 868.0869
257 -279.600831 0.217E-03 0.561703 0.177E-02 0.012550 0.284E-04 869.9399
258 -279.600842 0.217E-03 0.561815 0.177E-02 0.012551 0.283E-04 871.5719
259 -279.600829 0.216E-03 0.561689 0.176E-02 0.012550 0.282E-04 873.6481
260 -279.600837 0.216E-03 0.561741 0.176E-02 0.012551 0.281E-04 874.9112
261 -279.600836 0.215E-03 0.561731 0.175E-02 0.012551 0.280E-04 876.1313
263 -279.600811 0.214E-03 0.561530 0.175E-02 0.012548 0.279E-04 878.2831
264 -279.600801 0.214E-03 0.561448 0.174E-02 0.012547 0.278E-04 880.3799
266 -279.600804 0.212E-03 0.561493 0.173E-02 0.012547 0.276E-04 883.4257
268 -279.600765 0.213E-03 0.561195 0.173E-02 0.012542 0.277E-04 885.6510
270 -279.600762 0.211E-03 0.561156 0.172E-02 0.012542 0.275E-04 887.6994
271 -279.600784 0.211E-03 0.561317 0.172E-02 0.012545 0.276E-04 889.4813
272 -279.600789 0.211E-03 0.561386 0.172E-02 0.012545 0.275E-04 893.0016
276 -279.600756 0.209E-03 0.561117 0.170E-02 0.012541 0.272E-04 894.5426
277 -279.600752 0.208E-03 0.561130 0.169E-02 0.012539 0.271E-04 896.6771
280 -279.600733 0.207E-03 0.560944 0.168E-02 0.012537 0.270E-04 900.6092
284 -279.600703 0.204E-03 0.560673 0.167E-02 0.012534 0.267E-04 903.1243
286 -279.600705 0.203E-03 0.560710 0.166E-02 0.012534 0.265E-04 908.6706
292 -279.600659 0.201E-03 0.560320 0.164E-02 0.012528 0.262E-04 913.2136
294 -279.600653 0.200E-03 0.560281 0.163E-02 0.012528 0.260E-04 915.0049
297 -279.600648 0.197E-03 0.560325 0.161E-02 0.012526 0.257E-04 917.0065
298 -279.600648 0.197E-03 0.560329 0.161E-02 0.012526 0.256E-04 918.1855
299 -279.600656 0.196E-03 0.560400 0.160E-02 0.012527 0.255E-04 919.2422
301 -279.600675 0.196E-03 0.560528 0.160E-02 0.012529 0.255E-04 920.4886
302 -279.600669 0.195E-03 0.560483 0.159E-02 0.012529 0.254E-04 922.1842
303 -279.600669 0.194E-03 0.560472 0.159E-02 0.012529 0.253E-04 923.9993
306 -279.600661 0.193E-03 0.560431 0.157E-02 0.012527 0.251E-04 927.9625
308 -279.600643 0.192E-03 0.560267 0.157E-02 0.012525 0.250E-04 929.2877
310 -279.600636 0.191E-03 0.560196 0.156E-02 0.012525 0.248E-04 931.7142
312 -279.600675 0.189E-03 0.560545 0.154E-02 0.012529 0.246E-04 933.6612
313 -279.600677 0.188E-03 0.560558 0.153E-02 0.012529 0.245E-04 934.9886
316 -279.600668 0.186E-03 0.560450 0.152E-02 0.012529 0.243E-04 938.0376
317 -279.600659 0.186E-03 0.560379 0.152E-02 0.012528 0.243E-04 939.2017
319 -279.600652 0.186E-03 0.560324 0.152E-02 0.012527 0.242E-04 940.8134
320 -279.600669 0.186E-03 0.560472 0.152E-02 0.012529 0.242E-04 942.3539
322 -279.600658 0.185E-03 0.560361 0.151E-02 0.012528 0.241E-04 943.6803
323 -279.600651 0.185E-03 0.560320 0.151E-02 0.012526 0.240E-04 945.1553
325 -279.600641 0.184E-03 0.560266 0.150E-02 0.012525 0.239E-04 947.1064
328 -279.600622 0.178E-03 0.560106 0.146E-02 0.012523 0.232E-04 949.7741
329 -279.600647 0.179E-03 0.560304 0.147E-02 0.012526 0.234E-04 951.2875
331 -279.600655 0.178E-03 0.560363 0.146E-02 0.012527 0.233E-04 952.8893
332 -279.600641 0.179E-03 0.560254 0.146E-02 0.012525 0.233E-04 953.9522
333 -279.600626 0.179E-03 0.560128 0.146E-02 0.012523 0.233E-04 955.1027
336 -279.600609 0.177E-03 0.559988 0.145E-02 0.012521 0.231E-04 956.2004
337 -279.600601 0.177E-03 0.559902 0.145E-02 0.012520 0.231E-04 957.6455
340 -279.600617 0.176E-03 0.560027 0.144E-02 0.012523 0.229E-04 958.7579
342 -279.600624 0.175E-03 0.560071 0.143E-02 0.012524 0.228E-04 961.7443
346 -279.600603 0.174E-03 0.559905 0.142E-02 0.012521 0.227E-04 964.3894
347 -279.600602 0.173E-03 0.559889 0.142E-02 0.012521 0.226E-04 965.6736
349 -279.600599 0.173E-03 0.559862 0.142E-02 0.012520 0.226E-04 967.0079
350 -279.600580 0.174E-03 0.559715 0.142E-02 0.012518 0.226E-04 968.2372
351 -279.600567 0.174E-03 0.559601 0.142E-02 0.012516 0.226E-04 969.6015
353 -279.600576 0.173E-03 0.559652 0.141E-02 0.012518 0.225E-04 971.3535
356 -279.600583 0.172E-03 0.559747 0.141E-02 0.012518 0.224E-04 972.7403
357 -279.600584 0.171E-03 0.559755 0.140E-02 0.012518 0.223E-04 974.7584
359 -279.600585 0.170E-03 0.559785 0.140E-02 0.012518 0.222E-04 977.0500
361 -279.600592 0.170E-03 0.559821 0.139E-02 0.012520 0.221E-04 979.4430
362 -279.600589 0.169E-03 0.559788 0.139E-02 0.012519 0.220E-04 980.9813
364 -279.600596 0.168E-03 0.559847 0.138E-02 0.012520 0.219E-04 982.7634
367 -279.600603 0.167E-03 0.559884 0.137E-02 0.012521 0.218E-04 984.1314
369 -279.600598 0.167E-03 0.559817 0.137E-02 0.012521 0.217E-04 985.5927
370 -279.600583 0.167E-03 0.559698 0.137E-02 0.012519 0.217E-04 987.5494
371 -279.600595 0.167E-03 0.559799 0.137E-02 0.012521 0.217E-04 989.3126
373 -279.600606 0.166E-03 0.559938 0.137E-02 0.012521 0.216E-04 990.5681
374 -279.600600 0.166E-03 0.559892 0.136E-02 0.012520 0.215E-04 992.2246
377 -279.600591 0.165E-03 0.559814 0.135E-02 0.012519 0.214E-04 993.3667
378 -279.600592 0.164E-03 0.559822 0.135E-02 0.012519 0.213E-04 994.7910
379 -279.600607 0.165E-03 0.559921 0.135E-02 0.012521 0.214E-04 996.3745
380 -279.600601 0.164E-03 0.559872 0.135E-02 0.012521 0.214E-04 997.7437
382 -279.600591 0.164E-03 0.559782 0.134E-02 0.012519 0.213E-04 1000.9086
385 -279.600573 0.163E-03 0.559629 0.134E-02 0.012517 0.212E-04 1002.3391
386 -279.600572 0.162E-03 0.559607 0.133E-02 0.012517 0.211E-04 1004.5718
387 -279.600581 0.162E-03 0.559673 0.133E-02 0.012519 0.211E-04 1006.3964
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.251669376811908E-002
-------
.. >>>>> [ RES MEM : 4.566921 GB ] [ VIRT MEM : 14.420437 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3543.745983 s ] [ CPU TIME: 220476.016443 s ] <<<<< ..
* Number of generators 655360
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.566921 GB ] [ VIRT MEM : 14.420437 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3543.758275 s ] [ CPU TIME: 220476.028609 s ] <<<<< ..
* Number of selectors 655360
* pt2_n_tasks_max 66
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9089337583033115
Summary at N_det = 655360
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -279.51921694
# PT2 -0.08134788 0.00016163
# rPT2 -0.08034226 0.00015963
#
# E+PT2 -279.60056482 0.00016163
# E+rPT2 -279.59955920 0.00015963
# ============ =============================
N_det = 655360
N_states = 1
* State 1
< S^2 > = 4.780329375233565E-003
E = -279.519216939140
Variance = 0.559530970074361 +/- 1.327202983820768E-003
PT norm = 0.111878030766183 +/- 9.374886668437242E-005
PT2 = -8.134788343946736E-002 +/- 1.616261290947287E-004
rPT2 = -8.034226392527725E-002 +/- 1.596281128889154E-004
E+PT2 = -279.600564822579 +/- 1.616261290947287E-004
E+rPT2 = -279.599559203065 +/- 1.596281128889154E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.107726414916
Ven = -1076.42595152692
Vee = 305.580749548807
Vecp = 0.000000000000000E+000
T = 279.218258624061
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0915 -279.63092821
-0.1039 -279.63041584
-0.1184 -279.62996767
-0.1364 -279.62910128
-0.1591 -279.62836503
-0.1876 -279.62829038
-0.2207 -279.62815826
=========== ===================
* Number of unique alpha determinants 123549
* Number of unique beta determinants 123557
.. >>>>> [ RES MEM : 4.613407 GB ] [ VIRT MEM : 14.476616 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3845.008646 s ] [ CPU TIME: 221108.844200 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) 2.484623603522778
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -279.5192169391 0.004780 0.240E-02
1 -279.5330524744 0.004467 0.129E-03
2 -279.5332750454 0.004476 0.108E-04
3 -279.5333053555 0.004502 0.146E-05
4 -279.5333103120 0.004511 0.239E-06
5 -279.5333111207 0.004510 0.339E-07
6 -279.5333112449 0.004510 0.554E-08
7 -279.5333112635 0.004509 0.838E-09
8 -279.5333112664 0.004509 0.136E-09
9 -279.5333112669 0.004508 0.259E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 6.032291 GB ] [ VIRT MEM : 16.183147 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6846.625250 s ] [ CPU TIME: 225333.667318 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.762794 GB ] [ VIRT MEM : 14.619171 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6846.734618 s ] [ CPU TIME: 225347.665658 s ] <<<<< ..
* Energy of state 1 -279.5333112668984
* S^2 of state 1 0.4508484708522105E-02
* Saved determinants 1310720
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 4.746113 GB ] [ VIRT MEM : 14.617603 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6855.902628 s ] [ CPU TIME: 225482.016046 s ] <<<<< ..
* Number of generators 1310720
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.437840 GB ] [ VIRT MEM : 14.292229 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6856.692898 s ] [ CPU TIME: 225558.962227 s ] <<<<< ..
* Number of selectors 1310720
* pt2_n_tasks_max 132
* PT2 Energy denominator -279.5333112668984
.. >>>>> [ RES MEM : 4.630390 GB ] [ VIRT MEM : 14.486118 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6857.168276 s ] [ CPU TIME: 225613.863755 s ] <<<<< ..
* Number of generators 1310720
* Number of comb teeth 100
.. >>>>> [ RES MEM : 4.630535 GB ] [ VIRT MEM : 14.486118 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6857.184719 s ] [ CPU TIME: 225613.880053 s ] <<<<< ..
* Number of selectors 1310720
* pt2_n_tasks_max 132
* Number of tasks 1456788
* Number of fragmented tasks 9791
* Number of threads for PT2 128
* Memory (Gb) 25.16102381944656
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -279.603339 0.621E-03 0.493086 0.508E-02 0.010486 0.720E-04 414.8203
4 -279.604124 0.947E-03 0.500120 0.791E-02 0.010572 0.114E-03 478.6839
5 -279.604608 0.872E-03 0.502973 0.662E-02 0.010659 0.126E-03 532.9005
6 -279.604074 0.895E-03 0.498834 0.679E-02 0.010582 0.131E-03 589.9044
7 -279.604465 0.854E-03 0.503326 0.744E-02 0.010607 0.113E-03 633.4964
8 -279.604830 0.828E-03 0.505987 0.695E-02 0.010661 0.113E-03 689.3517
9 -279.604806 0.735E-03 0.505235 0.620E-02 0.010675 0.101E-03 741.9093
10 -279.604861 0.662E-03 0.505152 0.553E-02 0.010694 0.915E-04 753.1061
11 -279.605673 0.102E-02 0.512601 0.897E-02 0.010781 0.123E-03 762.5648
12 -279.605642 0.930E-03 0.512669 0.814E-02 0.010770 0.112E-03 791.0002
13 -279.605939 0.904E-03 0.515246 0.789E-02 0.010807 0.110E-03 801.7647
14 -279.606032 0.840E-03 0.515877 0.732E-02 0.010819 0.102E-03 832.1415
15 -279.605710 0.848E-03 0.512780 0.750E-02 0.010786 0.101E-03 853.0676
16 -279.605787 0.797E-03 0.513425 0.702E-02 0.010797 0.961E-04 856.1085
17 -279.605423 0.835E-03 0.510347 0.729E-02 0.010752 0.101E-03 864.6595
18 -279.605024 0.884E-03 0.507526 0.744E-02 0.010694 0.112E-03 879.0255
19 -279.605265 0.870E-03 0.509058 0.720E-02 0.010731 0.112E-03 912.8400
20 -279.605057 0.849E-03 0.507326 0.702E-02 0.010705 0.109E-03 948.0787
21 -279.604736 0.858E-03 0.505116 0.699E-02 0.010657 0.112E-03 951.4111
22 -279.604702 0.818E-03 0.505386 0.666E-02 0.010644 0.108E-03 966.6461
23 -279.604726 0.781E-03 0.505968 0.636E-02 0.010640 0.104E-03 971.6431
24 -279.604689 0.748E-03 0.505553 0.610E-02 0.010637 0.993E-04 986.2476
25 -279.604762 0.721E-03 0.506338 0.590E-02 0.010641 0.953E-04 994.5908
26 -279.604740 0.694E-03 0.506127 0.572E-02 0.010638 0.912E-04 1001.5722
27 -279.604665 0.672E-03 0.505476 0.554E-02 0.010629 0.883E-04 1033.4511
28 -279.604704 0.648E-03 0.505947 0.536E-02 0.010632 0.851E-04 1057.8556
29 -279.604472 0.673E-03 0.504298 0.553E-02 0.010598 0.889E-04 1077.8063
30 -279.604411 0.653E-03 0.503548 0.540E-02 0.010596 0.859E-04 1101.2511
31 -279.604231 0.663E-03 0.502090 0.551E-02 0.010572 0.863E-04 1109.9146
32 -279.604197 0.642E-03 0.501803 0.535E-02 0.010567 0.831E-04 1127.2335
33 -279.604179 0.623E-03 0.501497 0.519E-02 0.010569 0.805E-04 1137.9702
34 -279.604204 0.600E-03 0.501447 0.498E-02 0.010577 0.778E-04 1158.9700
35 -279.604237 0.583E-03 0.501798 0.484E-02 0.010580 0.755E-04 1168.2277
36 -279.604399 0.594E-03 0.502878 0.489E-02 0.010604 0.766E-04 1177.6127
37 -279.604458 0.580E-03 0.503308 0.477E-02 0.010612 0.749E-04 1183.6338
38 -279.604305 0.580E-03 0.502012 0.476E-02 0.010594 0.751E-04 1189.7972
39 -279.604462 0.587E-03 0.503151 0.478E-02 0.010616 0.765E-04 1198.1379
40 -279.604408 0.578E-03 0.502669 0.471E-02 0.010610 0.751E-04 1206.9721
41 -279.604422 0.563E-03 0.502869 0.460E-02 0.010610 0.732E-04 1223.5490
42 -279.604515 0.558E-03 0.503575 0.454E-02 0.010624 0.727E-04 1240.8543
43 -279.604549 0.548E-03 0.503690 0.448E-02 0.010631 0.713E-04 1253.4443
44 -279.604694 0.555E-03 0.504741 0.450E-02 0.010652 0.726E-04 1258.4881
45 -279.604621 0.547E-03 0.504262 0.443E-02 0.010640 0.719E-04 1267.6720
46 -279.604549 0.537E-03 0.503779 0.435E-02 0.010631 0.702E-04 1271.8957
47 -279.604410 0.544E-03 0.502652 0.441E-02 0.010613 0.710E-04 1283.0524
48 -279.604296 0.545E-03 0.501708 0.444E-02 0.010600 0.709E-04 1287.2999
49 -279.604367 0.539E-03 0.502070 0.436E-02 0.010613 0.706E-04 1294.5431
50 -279.604477 0.547E-03 0.503043 0.446E-02 0.010626 0.708E-04 1303.0662
51 -279.604498 0.536E-03 0.503253 0.437E-02 0.010628 0.695E-04 1309.1739
52 -279.604426 0.531E-03 0.502574 0.434E-02 0.010620 0.685E-04 1316.3819
53 -279.604341 0.527E-03 0.502143 0.425E-02 0.010606 0.690E-04 1319.1602
54 -279.604311 0.518E-03 0.501848 0.418E-02 0.010603 0.678E-04 1328.8715
55 -279.604328 0.508E-03 0.502190 0.412E-02 0.010602 0.665E-04 1334.4876
56 -279.604364 0.498E-03 0.502425 0.403E-02 0.010608 0.651E-04 1336.8804
58 -279.604412 0.485E-03 0.502738 0.393E-02 0.010614 0.634E-04 1346.6583
59 -279.604345 0.482E-03 0.502189 0.390E-02 0.010606 0.629E-04 1348.8909
60 -279.604417 0.481E-03 0.502728 0.390E-02 0.010616 0.623E-04 1355.8940
61 -279.604399 0.473E-03 0.502670 0.384E-02 0.010612 0.614E-04 1358.7637
62 -279.604423 0.466E-03 0.502708 0.377E-02 0.010617 0.606E-04 1364.5406
63 -279.604537 0.473E-03 0.503750 0.386E-02 0.010630 0.610E-04 1373.1177
65 -279.604567 0.460E-03 0.503901 0.376E-02 0.010636 0.594E-04 1378.1333
67 -279.604489 0.451E-03 0.503198 0.369E-02 0.010627 0.582E-04 1381.6965
68 -279.604474 0.444E-03 0.503043 0.364E-02 0.010626 0.574E-04 1387.6672
69 -279.604346 0.457E-03 0.502017 0.373E-02 0.010609 0.590E-04 1395.5580
71 -279.604331 0.450E-03 0.501886 0.369E-02 0.010608 0.580E-04 1405.1428
73 -279.604357 0.442E-03 0.502178 0.363E-02 0.010609 0.569E-04 1409.6298
74 -279.604311 0.441E-03 0.501760 0.361E-02 0.010605 0.568E-04 1418.6036
75 -279.604260 0.438E-03 0.501277 0.359E-02 0.010599 0.563E-04 1420.8795
76 -279.604214 0.435E-03 0.500877 0.357E-02 0.010594 0.559E-04 1425.2843
77 -279.604244 0.430E-03 0.501126 0.353E-02 0.010598 0.553E-04 1433.1568
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332 -279.604255 0.187E-03 0.501329 0.158E-02 0.010595 0.237E-04 2238.8454
333 -279.604253 0.186E-03 0.501310 0.157E-02 0.010595 0.236E-04 2241.8679
336 -279.604255 0.186E-03 0.501314 0.157E-02 0.010596 0.235E-04 2245.6330
341 -279.604253 0.185E-03 0.501293 0.156E-02 0.010596 0.233E-04 2247.2504
342 -279.604253 0.184E-03 0.501282 0.155E-02 0.010596 0.232E-04 2251.1108
343 -279.604249 0.184E-03 0.501241 0.155E-02 0.010595 0.232E-04 2253.9110
344 -279.604232 0.184E-03 0.501096 0.155E-02 0.010593 0.232E-04 2255.0504
346 -279.604222 0.182E-03 0.500971 0.154E-02 0.010593 0.229E-04 2260.6911
348 -279.604243 0.182E-03 0.501166 0.154E-02 0.010595 0.229E-04 2262.0481
349 -279.604249 0.181E-03 0.501256 0.154E-02 0.010595 0.228E-04 2264.7212
350 -279.604267 0.181E-03 0.501414 0.154E-02 0.010597 0.228E-04 2267.2818
351 -279.604261 0.181E-03 0.501355 0.154E-02 0.010596 0.228E-04 2269.3028
352 -279.604280 0.181E-03 0.501533 0.154E-02 0.010598 0.228E-04 2272.4263
353 -279.604283 0.181E-03 0.501582 0.154E-02 0.010598 0.227E-04 2273.6881
356 -279.604265 0.180E-03 0.501392 0.153E-02 0.010597 0.226E-04 2276.4020
357 -279.604251 0.180E-03 0.501281 0.153E-02 0.010595 0.226E-04 2278.9951
358 -279.604254 0.180E-03 0.501340 0.153E-02 0.010595 0.226E-04 2280.4611
359 -279.604273 0.181E-03 0.501497 0.153E-02 0.010597 0.227E-04 2284.1534
360 -279.604263 0.180E-03 0.501431 0.153E-02 0.010596 0.226E-04 2286.9028
361 -279.604268 0.180E-03 0.501461 0.153E-02 0.010597 0.226E-04 2290.0901
363 -279.604287 0.179E-03 0.501609 0.152E-02 0.010599 0.225E-04 2293.7092
364 -279.604292 0.180E-03 0.501611 0.153E-02 0.010601 0.226E-04 2296.6270
367 -279.604293 0.180E-03 0.501620 0.153E-02 0.010601 0.225E-04 2299.8201
369 -279.604316 0.180E-03 0.501834 0.153E-02 0.010603 0.225E-04 2301.5700
370 -279.604326 0.179E-03 0.501902 0.152E-02 0.010605 0.225E-04 2304.5620
371 -279.604336 0.179E-03 0.501971 0.152E-02 0.010606 0.225E-04 2306.4102
372 -279.604334 0.179E-03 0.501945 0.152E-02 0.010606 0.224E-04 2309.5227
373 -279.604331 0.178E-03 0.501913 0.151E-02 0.010606 0.223E-04 2311.9914
374 -279.604333 0.178E-03 0.501940 0.151E-02 0.010606 0.223E-04 2313.7115
375 -279.604328 0.177E-03 0.501896 0.151E-02 0.010605 0.222E-04 2316.5392
377 -279.604338 0.177E-03 0.501934 0.151E-02 0.010607 0.223E-04 2318.1670
378 -279.604344 0.177E-03 0.501971 0.150E-02 0.010608 0.222E-04 2320.3549
379 -279.604340 0.177E-03 0.501933 0.150E-02 0.010608 0.222E-04 2322.8675
380 -279.604343 0.176E-03 0.501945 0.150E-02 0.010608 0.221E-04 2326.5795
382 -279.604356 0.176E-03 0.502052 0.149E-02 0.010610 0.220E-04 2330.0760
384 -279.604338 0.175E-03 0.501925 0.149E-02 0.010607 0.220E-04 2333.1384
385 -279.604336 0.175E-03 0.501903 0.148E-02 0.010607 0.220E-04 2335.5882
386 -279.604328 0.175E-03 0.501832 0.148E-02 0.010606 0.219E-04 2337.8803
387 -279.604319 0.174E-03 0.501761 0.148E-02 0.010605 0.219E-04 2340.7692
388 -279.604331 0.174E-03 0.501863 0.148E-02 0.010606 0.219E-04 2343.4210
389 -279.604334 0.174E-03 0.501883 0.147E-02 0.010607 0.218E-04 2344.8859
390 -279.604323 0.174E-03 0.501802 0.147E-02 0.010605 0.218E-04 2350.2281
393 -279.604366 0.175E-03 0.502146 0.148E-02 0.010611 0.220E-04 2351.7251
394 -279.604370 0.173E-03 0.502228 0.146E-02 0.010610 0.217E-04 2354.7083
395 -279.604375 0.172E-03 0.502265 0.146E-02 0.010611 0.216E-04 2358.2262
398 -279.604375 0.172E-03 0.502261 0.145E-02 0.010611 0.215E-04 2362.0033
400 -279.604390 0.171E-03 0.502398 0.145E-02 0.010613 0.215E-04 2364.4441
402 -279.604429 0.172E-03 0.502703 0.146E-02 0.010618 0.217E-04 2368.3888
403 -279.604426 0.172E-03 0.502680 0.146E-02 0.010618 0.216E-04 2371.9621
405 -279.604416 0.173E-03 0.502606 0.146E-02 0.010616 0.217E-04 2378.7407
406 -279.604415 0.172E-03 0.502592 0.146E-02 0.010616 0.217E-04 2380.1382
410 -279.604414 0.172E-03 0.502555 0.145E-02 0.010617 0.216E-04 2381.8181
411 -279.604420 0.171E-03 0.502612 0.145E-02 0.010617 0.215E-04 2384.2768
412 -279.604422 0.171E-03 0.502627 0.144E-02 0.010617 0.215E-04 2386.8623
413 -279.604421 0.170E-03 0.502607 0.144E-02 0.010618 0.214E-04 2388.1556
415 -279.604437 0.170E-03 0.502726 0.144E-02 0.010620 0.214E-04 2389.9465
417 -279.604429 0.169E-03 0.502680 0.143E-02 0.010618 0.213E-04 2392.4151
418 -279.604431 0.169E-03 0.502698 0.143E-02 0.010619 0.213E-04 2394.4216
420 -279.604429 0.168E-03 0.502688 0.142E-02 0.010618 0.212E-04 2396.5318
421 -279.604439 0.168E-03 0.502754 0.142E-02 0.010620 0.212E-04 2399.9511
422 -279.604431 0.168E-03 0.502685 0.142E-02 0.010619 0.211E-04 2402.7963
423 -279.604415 0.168E-03 0.502543 0.142E-02 0.010617 0.212E-04 2406.0238
424 -279.604406 0.168E-03 0.502467 0.142E-02 0.010616 0.211E-04 2407.3661
426 -279.604415 0.167E-03 0.502483 0.141E-02 0.010618 0.211E-04 2414.4218
430 -279.604432 0.166E-03 0.502628 0.140E-02 0.010620 0.210E-04 2416.5434
431 -279.604428 0.166E-03 0.502604 0.140E-02 0.010620 0.209E-04 2417.8741
432 -279.604432 0.166E-03 0.502634 0.140E-02 0.010620 0.209E-04 2419.5615
433 -279.604427 0.165E-03 0.502593 0.139E-02 0.010620 0.209E-04 2421.5779
436 -279.604439 0.166E-03 0.502689 0.140E-02 0.010621 0.209E-04 2423.9886
438 -279.604430 0.166E-03 0.502603 0.140E-02 0.010620 0.209E-04 2425.0754
439 -279.604423 0.165E-03 0.502543 0.139E-02 0.010619 0.208E-04 2426.8181
440 -279.604423 0.165E-03 0.502542 0.139E-02 0.010619 0.208E-04 2429.9431
442 -279.604405 0.165E-03 0.502372 0.139E-02 0.010617 0.208E-04 2434.0450
445 -279.604436 0.165E-03 0.502652 0.139E-02 0.010621 0.207E-04 2436.5155
446 -279.604441 0.165E-03 0.502681 0.139E-02 0.010622 0.207E-04 2440.4905
450 -279.604431 0.164E-03 0.502563 0.138E-02 0.010621 0.206E-04 2441.7859
452 -279.604465 0.164E-03 0.502830 0.138E-02 0.010625 0.206E-04 2443.9010
453 -279.604453 0.164E-03 0.502735 0.138E-02 0.010624 0.206E-04 2445.2101
454 -279.604450 0.163E-03 0.502716 0.138E-02 0.010624 0.205E-04 2447.4027
455 -279.604450 0.163E-03 0.502730 0.138E-02 0.010623 0.205E-04 2449.5683
456 -279.604456 0.163E-03 0.502784 0.137E-02 0.010624 0.205E-04 2451.1658
457 -279.604462 0.162E-03 0.502826 0.137E-02 0.010625 0.204E-04 2452.7520
459 -279.604470 0.162E-03 0.502883 0.137E-02 0.010626 0.204E-04 2454.5905
462 -279.604467 0.161E-03 0.502866 0.136E-02 0.010626 0.203E-04 2457.1615
463 -279.604465 0.161E-03 0.502827 0.136E-02 0.010626 0.203E-04 2459.4726
467 -279.604468 0.160E-03 0.502859 0.135E-02 0.010626 0.202E-04 2461.3299
470 -279.604453 0.159E-03 0.502735 0.135E-02 0.010624 0.201E-04 2463.0928
472 -279.604442 0.159E-03 0.502640 0.134E-02 0.010623 0.200E-04 2465.9464
473 -279.604438 0.159E-03 0.502606 0.134E-02 0.010622 0.200E-04 2467.2734
474 -279.604448 0.159E-03 0.502670 0.134E-02 0.010624 0.200E-04 2469.8301
476 -279.604449 0.158E-03 0.502692 0.134E-02 0.010624 0.200E-04 2471.1722
477 -279.604446 0.158E-03 0.502664 0.133E-02 0.010623 0.199E-04 2473.2895
479 -279.604448 0.158E-03 0.502689 0.133E-02 0.010623 0.199E-04 2475.4938
480 -279.604452 0.158E-03 0.502724 0.133E-02 0.010624 0.199E-04 2476.6893
481 -279.604457 0.157E-03 0.502768 0.133E-02 0.010624 0.198E-04 2478.7557
483 -279.604447 0.157E-03 0.502681 0.133E-02 0.010623 0.198E-04 2481.5606
484 -279.604425 0.158E-03 0.502488 0.133E-02 0.010621 0.199E-04 2486.2335
487 -279.604406 0.157E-03 0.502335 0.133E-02 0.010618 0.198E-04 2488.4374
488 -279.604415 0.157E-03 0.502421 0.133E-02 0.010619 0.198E-04 2490.1730
489 -279.604405 0.157E-03 0.502347 0.133E-02 0.010618 0.198E-04 2492.6835
490 -279.604399 0.157E-03 0.502297 0.132E-02 0.010617 0.198E-04 2494.6004
491 -279.604399 0.157E-03 0.502298 0.132E-02 0.010617 0.197E-04 2497.1020
492 -279.604401 0.156E-03 0.502308 0.132E-02 0.010618 0.197E-04 2499.0158
493 -279.604401 0.156E-03 0.502307 0.132E-02 0.010617 0.196E-04 2501.1616
495 -279.604398 0.156E-03 0.502290 0.131E-02 0.010617 0.196E-04 2503.2697
496 -279.604394 0.155E-03 0.502250 0.131E-02 0.010617 0.196E-04 2504.7823
497 -279.604400 0.155E-03 0.502288 0.131E-02 0.010618 0.195E-04 2507.6590
502 -279.604398 0.155E-03 0.502291 0.131E-02 0.010617 0.195E-04 2509.4541
503 -279.604397 0.155E-03 0.502274 0.131E-02 0.010617 0.195E-04 2510.7868
506 -279.604388 0.154E-03 0.502201 0.130E-02 0.010616 0.194E-04 2512.4173
507 -279.604391 0.154E-03 0.502222 0.130E-02 0.010616 0.194E-04 2513.7131
509 -279.604407 0.154E-03 0.502344 0.130E-02 0.010619 0.194E-04 2515.7785
511 -279.604401 0.153E-03 0.502286 0.129E-02 0.010618 0.193E-04 2518.2776
514 -279.604389 0.153E-03 0.502176 0.129E-02 0.010617 0.192E-04 2519.9088
516 -279.604387 0.152E-03 0.502159 0.128E-02 0.010616 0.192E-04 2523.1277
518 -279.604419 0.150E-03 0.502380 0.127E-02 0.010621 0.189E-04 2524.5189
520 -279.604412 0.150E-03 0.502303 0.127E-02 0.010620 0.189E-04 2527.6915
522 -279.604411 0.149E-03 0.502289 0.126E-02 0.010620 0.188E-04 2530.9449
528 -279.604400 0.148E-03 0.502200 0.125E-02 0.010619 0.186E-04 2532.5393
530 -279.604395 0.148E-03 0.502158 0.125E-02 0.010618 0.186E-04 2534.5546
531 -279.604392 0.147E-03 0.502133 0.124E-02 0.010618 0.185E-04 2537.6442
533 -279.604385 0.147E-03 0.502061 0.124E-02 0.010617 0.185E-04 2539.3240
534 -279.604389 0.147E-03 0.502084 0.124E-02 0.010618 0.185E-04 2540.8093
535 -279.604397 0.147E-03 0.502153 0.124E-02 0.010619 0.185E-04 2541.8666
536 -279.604400 0.147E-03 0.502161 0.124E-02 0.010620 0.185E-04 2543.7156
539 -279.604391 0.146E-03 0.502077 0.123E-02 0.010619 0.184E-04 2546.6981
540 -279.604397 0.146E-03 0.502142 0.123E-02 0.010619 0.184E-04 2547.9471
541 -279.604396 0.145E-03 0.502122 0.123E-02 0.010619 0.183E-04 2549.9770
542 -279.604395 0.145E-03 0.502108 0.123E-02 0.010619 0.183E-04 2551.5970
544 -279.604396 0.145E-03 0.502107 0.122E-02 0.010619 0.182E-04 2554.6712
545 -279.604396 0.145E-03 0.502101 0.122E-02 0.010619 0.182E-04 2557.4744
547 -279.604396 0.144E-03 0.502086 0.122E-02 0.010620 0.181E-04 2558.8145
548 -279.604390 0.144E-03 0.502035 0.122E-02 0.010619 0.181E-04 2562.1674
552 -279.604383 0.143E-03 0.502002 0.121E-02 0.010618 0.180E-04 2564.2860
553 -279.604389 0.143E-03 0.502057 0.121E-02 0.010618 0.180E-04 2568.7049
556 -279.604377 0.142E-03 0.501949 0.120E-02 0.010617 0.179E-04 2571.2537
557 -279.604387 0.142E-03 0.502051 0.121E-02 0.010618 0.179E-04 2572.4992
558 -279.604382 0.142E-03 0.502005 0.120E-02 0.010617 0.179E-04 2574.1944
559 -279.604387 0.142E-03 0.502037 0.120E-02 0.010618 0.179E-04 2576.9269
562 -279.604338 0.141E-03 0.501631 0.119E-02 0.010612 0.178E-04 2579.6924
563 -279.604327 0.141E-03 0.501543 0.120E-02 0.010611 0.178E-04 2582.7729
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.061066498180547E-002
-------
.. >>>>> [ RES MEM : 4.699783 GB ] [ VIRT MEM : 14.633625 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9447.616393 s ] [ CPU TIME: 555011.149856 s ] <<<<< ..
* Number of generators 1310720
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.680470 GB ] [ VIRT MEM : 14.614578 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9447.647489 s ] [ CPU TIME: 555011.180824 s ] <<<<< ..
* Number of selectors 1310720
* pt2_n_tasks_max 132
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9207120684588910
Summary at N_det = 1310720
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -279.53331127
# PT2 -0.07101547 0.00014145
# rPT2 -0.07026986 0.00013996
#
# E+PT2 -279.60432674 0.00014145
# E+rPT2 -279.60358113 0.00013996
# ============ =============================
N_det = 1310720
N_states = 1
* State 1
< S^2 > = 4.508484708522105E-003
E = -279.533311266898
Variance = 0.501542993413740 +/- 1.195243590371129E-003
PT norm = 0.103008082118858 +/- 8.659832904016319E-005
PT2 = -7.101546973773193E-002 +/- 1.414496481571644E-004
rPT2 = -7.026985979710640E-002 +/- 1.399645314050896E-004
E+PT2 = -279.604326736636 +/- 1.414496481571644E-004
E+rPT2 = -279.603581126696 +/- 1.399645314050896E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.107726414916
Ven = -1076.43772786739
Vee = 305.551183947939
Vecp = 0.000000000000000E+000
T = 279.245506237637
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0803 -279.63163997
-0.0915 -279.63129116
-0.1039 -279.63084726
-0.1184 -279.63040795
-0.1364 -279.62965599
-0.1591 -279.62894277
-0.1876 -279.62873615
=========== ===================
* Number of unique alpha determinants 209958
* Number of unique beta determinants 209978
.. >>>>> [ RES MEM : 4.665455 GB ] [ VIRT MEM : 14.639538 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10308.292304 s ] [ CPU TIME: 556377.962252 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) 4.774179231375456
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -279.5333112669 0.004508 0.210E-02
1 -279.5458595734 0.004114 0.220E-03
2 -279.5461120399 0.004157 0.150E-04
3 -279.5461511879 0.004184 0.181E-05
4 -279.5461575531 0.004190 0.325E-06
5 -279.5461588229 0.004186 0.532E-07
6 -279.5461590329 0.004182 0.896E-08
7 -279.5461590687 0.004181 0.171E-08
8 -279.5461590752 0.004180 0.326E-09
9 -279.5461590765 0.004179 0.753E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 7.563278 GB ] [ VIRT MEM : 18.087654 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18867.186517 s ] [ CPU TIME: 567052.464856 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.024265 GB ] [ VIRT MEM : 14.961178 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18867.425529 s ] [ CPU TIME: 567069.989313 s ] <<<<< ..
* Energy of state 1 -279.5461590764678
* S^2 of state 1 0.4179226954309558E-02
* Saved determinants 2621440
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 5.018631 GB ] [ VIRT MEM : 14.971436 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18885.351231 s ] [ CPU TIME: 567248.366688 s ] <<<<< ..
* Number of generators 2621434
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.585110 GB ] [ VIRT MEM : 14.537415 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18886.786390 s ] [ CPU TIME: 567359.353579 s ] <<<<< ..
* Number of selectors 2621434
* pt2_n_tasks_max 263
* PT2 Energy denominator -279.5461590764678
.. >>>>> [ RES MEM : 4.975990 GB ] [ VIRT MEM : 14.929028 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18887.773735 s ] [ CPU TIME: 567451.114417 s ] <<<<< ..
* Number of generators 2621434
* Number of comb teeth 100
.. >>>>> [ RES MEM : 4.975990 GB ] [ VIRT MEM : 14.929028 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18887.807343 s ] [ CPU TIME: 567451.147894 s ] <<<<< ..
* Number of selectors 2621434
* pt2_n_tasks_max 263
* Number of tasks 2881548
* Number of fragmented tasks 10639
* Number of threads for PT2 128
* Memory (Gb) 50.31263114206493
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -279.610950 0.291E-02 0.469236 0.219E-01 0.009420 0.416E-03 2162.0162
4 -279.610552 0.201E-02 0.467178 0.152E-01 0.009354 0.285E-03 2518.8721
5 -279.609770 0.174E-02 0.461409 0.130E-01 0.009234 0.251E-03 2869.4952
6 -279.609535 0.144E-02 0.461300 0.108E-01 0.009173 0.211E-03 3206.8372
7 -279.610105 0.136E-02 0.465397 0.102E-01 0.009254 0.195E-03 3404.0513
8 -279.609271 0.145E-02 0.459120 0.109E-01 0.009138 0.207E-03 3696.8405
9 -279.609034 0.130E-02 0.457787 0.962E-02 0.009097 0.187E-03 3970.9175
10 -279.609177 0.116E-02 0.459946 0.892E-02 0.009097 0.165E-03 4043.8451
11 -279.608896 0.109E-02 0.457012 0.853E-02 0.009073 0.151E-03 4087.5639
12 -279.609034 0.100E-02 0.457687 0.788E-02 0.009098 0.140E-03 4254.9044
13 -279.608677 0.980E-03 0.454705 0.780E-02 0.009053 0.135E-03 4312.0245
14 -279.608287 0.989E-03 0.451386 0.797E-02 0.009004 0.134E-03 4456.3267
15 -279.608169 0.928E-03 0.450512 0.746E-02 0.008987 0.126E-03 4593.2173
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678 -279.607847 0.142E-03 0.447569 0.122E-02 0.008956 0.176E-04 14218.4736
679 -279.607847 0.142E-03 0.447563 0.122E-02 0.008956 0.176E-04 14228.1862
680 -279.607841 0.142E-03 0.447508 0.122E-02 0.008955 0.176E-04 14230.3040
681 -279.607845 0.142E-03 0.447549 0.122E-02 0.008956 0.176E-04 14240.3767
682 -279.607844 0.142E-03 0.447537 0.122E-02 0.008956 0.175E-04 14253.4507
683 -279.607850 0.141E-03 0.447571 0.121E-02 0.008957 0.175E-04 14257.5056
684 -279.607852 0.141E-03 0.447588 0.121E-02 0.008957 0.175E-04 14268.2611
685 -279.607857 0.141E-03 0.447634 0.121E-02 0.008957 0.175E-04 14282.5178
686 -279.607854 0.141E-03 0.447613 0.121E-02 0.008957 0.175E-04 14284.0253
687 -279.607847 0.141E-03 0.447550 0.121E-02 0.008956 0.175E-04 14291.0316
688 -279.607853 0.141E-03 0.447601 0.121E-02 0.008957 0.175E-04 14298.1259
690 -279.607852 0.140E-03 0.447596 0.121E-02 0.008957 0.174E-04 14304.5652
691 -279.607847 0.140E-03 0.447555 0.120E-02 0.008956 0.174E-04 14307.0966
693 -279.607843 0.140E-03 0.447523 0.120E-02 0.008956 0.174E-04 14313.2814
694 -279.607839 0.140E-03 0.447489 0.120E-02 0.008955 0.173E-04 14319.2616
695 -279.607845 0.140E-03 0.447529 0.120E-02 0.008956 0.173E-04 14326.7906
698 -279.607851 0.139E-03 0.447594 0.120E-02 0.008957 0.173E-04 14336.7059
699 -279.607848 0.139E-03 0.447577 0.119E-02 0.008956 0.173E-04 14344.5762
701 -279.607858 0.139E-03 0.447669 0.119E-02 0.008957 0.172E-04 14347.9824
702 -279.607855 0.139E-03 0.447647 0.119E-02 0.008957 0.172E-04 14351.7793
703 -279.607849 0.139E-03 0.447598 0.119E-02 0.008956 0.172E-04 14353.4640
704 -279.607863 0.139E-03 0.447713 0.120E-02 0.008958 0.173E-04 14359.5573
706 -279.607862 0.139E-03 0.447703 0.119E-02 0.008958 0.172E-04 14363.6726
707 -279.607853 0.135E-03 0.447636 0.117E-02 0.008956 0.168E-04 14376.3892
709 -279.607845 0.135E-03 0.447567 0.116E-02 0.008955 0.167E-04 14380.5299
710 -279.607847 0.135E-03 0.447579 0.116E-02 0.008956 0.167E-04 14391.9232
711 -279.607851 0.135E-03 0.447619 0.116E-02 0.008956 0.167E-04 14395.3406
712 -279.607852 0.135E-03 0.447628 0.116E-02 0.008956 0.167E-04 14396.9863
713 -279.607858 0.135E-03 0.447675 0.116E-02 0.008957 0.167E-04 14409.6374
714 -279.607858 0.134E-03 0.447666 0.116E-02 0.008957 0.166E-04 14412.6292
715 -279.607864 0.134E-03 0.447714 0.116E-02 0.008958 0.166E-04 14419.1806
717 -279.607859 0.134E-03 0.447674 0.115E-02 0.008957 0.166E-04 14423.3206
718 -279.607860 0.134E-03 0.447698 0.115E-02 0.008957 0.166E-04 14434.9409
719 -279.607862 0.134E-03 0.447714 0.115E-02 0.008957 0.166E-04 14443.5512
720 -279.607862 0.134E-03 0.447716 0.115E-02 0.008957 0.165E-04 14453.3801
721 -279.607859 0.134E-03 0.447705 0.115E-02 0.008957 0.165E-04 14459.3879
723 -279.607862 0.133E-03 0.447722 0.115E-02 0.008957 0.165E-04 14464.1299
725 -279.607858 0.133E-03 0.447700 0.114E-02 0.008957 0.165E-04 14466.7081
726 -279.607860 0.133E-03 0.447704 0.114E-02 0.008957 0.164E-04 14471.6118
728 -279.607850 0.133E-03 0.447610 0.114E-02 0.008956 0.164E-04 14478.9383
731 -279.607844 0.132E-03 0.447561 0.114E-02 0.008955 0.164E-04 14481.9034
733 -279.607851 0.132E-03 0.447643 0.114E-02 0.008956 0.164E-04 14483.3855
734 -279.607852 0.132E-03 0.447644 0.114E-02 0.008956 0.163E-04 14494.4872
735 -279.607852 0.132E-03 0.447642 0.113E-02 0.008956 0.163E-04 14511.7002
738 -279.607862 0.131E-03 0.447709 0.113E-02 0.008957 0.163E-04 14512.8897
739 -279.607865 0.131E-03 0.447740 0.113E-02 0.008958 0.163E-04 14518.2703
740 -279.607860 0.131E-03 0.447702 0.113E-02 0.008957 0.163E-04 14520.6130
741 -279.607865 0.131E-03 0.447754 0.113E-02 0.008957 0.162E-04 14532.2007
742 -279.607870 0.131E-03 0.447800 0.113E-02 0.008958 0.162E-04 14542.2495
744 -279.607869 0.131E-03 0.447780 0.112E-02 0.008958 0.162E-04 14548.2925
746 -279.607872 0.131E-03 0.447787 0.112E-02 0.008959 0.162E-04 14560.3267
747 -279.607870 0.131E-03 0.447779 0.112E-02 0.008958 0.162E-04 14571.0365
748 -279.607886 0.131E-03 0.447906 0.113E-02 0.008961 0.163E-04 14578.7334
750 -279.607879 0.131E-03 0.447831 0.113E-02 0.008960 0.163E-04 14585.6854
752 -279.607876 0.131E-03 0.447803 0.113E-02 0.008959 0.163E-04 14587.9890
753 -279.607875 0.131E-03 0.447794 0.112E-02 0.008959 0.163E-04 14589.1184
754 -279.607880 0.131E-03 0.447845 0.112E-02 0.008960 0.162E-04 14591.6242
755 -279.607876 0.131E-03 0.447817 0.112E-02 0.008959 0.162E-04 14595.0576
756 -279.607880 0.131E-03 0.447855 0.112E-02 0.008960 0.162E-04 14600.5611
757 -279.607885 0.131E-03 0.447888 0.112E-02 0.008960 0.162E-04 14603.6397
758 -279.607881 0.130E-03 0.447865 0.112E-02 0.008960 0.162E-04 14609.3632
759 -279.607875 0.130E-03 0.447818 0.112E-02 0.008959 0.162E-04 14615.7383
760 -279.607880 0.130E-03 0.447854 0.112E-02 0.008960 0.162E-04 14623.1914
761 -279.607876 0.130E-03 0.447819 0.112E-02 0.008959 0.162E-04 14629.8116
762 -279.607888 0.131E-03 0.447915 0.112E-02 0.008961 0.162E-04 14631.8355
763 -279.607885 0.130E-03 0.447887 0.112E-02 0.008961 0.162E-04 14634.0045
764 -279.607884 0.130E-03 0.447882 0.112E-02 0.008960 0.162E-04 14645.8964
767 -279.607896 0.130E-03 0.447979 0.111E-02 0.008962 0.162E-04 14649.7080
768 -279.607909 0.131E-03 0.448101 0.112E-02 0.008963 0.162E-04 14659.7153
769 -279.607914 0.130E-03 0.448142 0.112E-02 0.008964 0.162E-04 14663.6985
770 -279.607916 0.130E-03 0.448172 0.112E-02 0.008964 0.162E-04 14675.2583
772 -279.607923 0.131E-03 0.448233 0.112E-02 0.008965 0.162E-04 14680.9615
773 -279.607913 0.128E-03 0.448160 0.110E-02 0.008964 0.159E-04 14682.9280
774 -279.607911 0.128E-03 0.448141 0.110E-02 0.008963 0.159E-04 14690.6718
775 -279.607911 0.128E-03 0.448147 0.110E-02 0.008963 0.159E-04 14699.1077
776 -279.607903 0.128E-03 0.448076 0.110E-02 0.008962 0.159E-04 14705.1994
778 -279.607900 0.128E-03 0.448037 0.110E-02 0.008962 0.158E-04 14706.5731
779 -279.607895 0.128E-03 0.448000 0.110E-02 0.008961 0.158E-04 14709.1595
780 -279.607891 0.128E-03 0.447965 0.110E-02 0.008961 0.158E-04 14712.5041
781 -279.607893 0.127E-03 0.447971 0.110E-02 0.008961 0.158E-04 14722.9542
785 -279.607889 0.127E-03 0.447920 0.109E-02 0.008961 0.158E-04 14729.2023
786 -279.607886 0.127E-03 0.447889 0.109E-02 0.008961 0.158E-04 14738.1055
787 -279.607884 0.127E-03 0.447871 0.109E-02 0.008961 0.158E-04 14740.4466
788 -279.607892 0.127E-03 0.447942 0.109E-02 0.008962 0.158E-04 14742.6114
789 -279.607892 0.127E-03 0.447935 0.109E-02 0.008962 0.158E-04 14746.4915
790 -279.607884 0.127E-03 0.447865 0.109E-02 0.008961 0.158E-04 14754.2768
793 -279.607879 0.127E-03 0.447815 0.109E-02 0.008960 0.157E-04 14758.5618
794 -279.607880 0.127E-03 0.447812 0.109E-02 0.008960 0.157E-04 14761.7665
795 -279.607880 0.127E-03 0.447815 0.109E-02 0.008960 0.157E-04 14768.7532
796 -279.607875 0.126E-03 0.447776 0.109E-02 0.008960 0.157E-04 14772.2103
797 -279.607878 0.126E-03 0.447806 0.109E-02 0.008960 0.157E-04 14777.9900
798 -279.607883 0.126E-03 0.447867 0.109E-02 0.008960 0.156E-04 14785.7745
799 -279.607882 0.126E-03 0.447856 0.108E-02 0.008960 0.156E-04 14789.9382
800 -279.607887 0.126E-03 0.447901 0.108E-02 0.008961 0.156E-04 14802.6971
802 -279.607897 0.126E-03 0.447987 0.108E-02 0.008962 0.156E-04 14805.8826
803 -279.607903 0.126E-03 0.448038 0.108E-02 0.008963 0.156E-04 14814.0662
804 -279.607904 0.126E-03 0.448044 0.108E-02 0.008963 0.156E-04 14817.0369
805 -279.607914 0.126E-03 0.448113 0.108E-02 0.008964 0.156E-04 14828.5345
807 -279.607919 0.126E-03 0.448159 0.108E-02 0.008965 0.156E-04 14830.2376
808 -279.607918 0.126E-03 0.448142 0.108E-02 0.008965 0.156E-04 14845.0610
811 -279.607908 0.126E-03 0.448067 0.108E-02 0.008964 0.156E-04 14846.2086
812 -279.607905 0.125E-03 0.448045 0.108E-02 0.008963 0.156E-04 14847.7832
813 -279.607900 0.125E-03 0.448004 0.108E-02 0.008963 0.155E-04 14850.0180
814 -279.607900 0.125E-03 0.448005 0.107E-02 0.008963 0.155E-04 14853.5501
815 -279.607891 0.125E-03 0.447932 0.108E-02 0.008962 0.155E-04 14861.6926
817 -279.607891 0.125E-03 0.447941 0.108E-02 0.008962 0.155E-04 14866.0133
818 -279.607888 0.125E-03 0.447902 0.108E-02 0.008961 0.155E-04 14869.8806
819 -279.607889 0.125E-03 0.447909 0.107E-02 0.008961 0.155E-04 14877.3244
821 -279.607895 0.125E-03 0.447966 0.107E-02 0.008962 0.155E-04 14878.6036
822 -279.607894 0.125E-03 0.447964 0.107E-02 0.008962 0.155E-04 14882.8012
824 -279.607885 0.125E-03 0.447888 0.107E-02 0.008961 0.155E-04 14885.7198
825 -279.607882 0.125E-03 0.447870 0.107E-02 0.008960 0.155E-04 14891.5842
826 -279.607882 0.124E-03 0.447858 0.107E-02 0.008960 0.154E-04 14895.5682
827 -279.607883 0.124E-03 0.447873 0.107E-02 0.008961 0.154E-04 14899.3131
828 -279.607884 0.124E-03 0.447882 0.107E-02 0.008961 0.154E-04 14910.5935
831 -279.607874 0.124E-03 0.447800 0.106E-02 0.008959 0.154E-04 14911.6998
832 -279.607869 0.124E-03 0.447755 0.106E-02 0.008959 0.154E-04 14925.3590
833 -279.607865 0.124E-03 0.447725 0.106E-02 0.008958 0.154E-04 14931.8135
835 -279.607868 0.124E-03 0.447749 0.106E-02 0.008959 0.153E-04 14943.3887
837 -279.607862 0.123E-03 0.447697 0.106E-02 0.008958 0.153E-04 14947.4734
838 -279.607859 0.123E-03 0.447672 0.106E-02 0.008958 0.153E-04 14955.0339
839 -279.607858 0.123E-03 0.447656 0.106E-02 0.008958 0.153E-04 14959.9108
841 -279.607851 0.123E-03 0.447597 0.106E-02 0.008957 0.153E-04 14963.8318
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
8.956634218456619E-003
-------
.. >>>>> [ RES MEM : 5.542332 GB ] [ VIRT MEM : 15.564667 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33865.719815 s ] [ CPU TIME: 2478132.618341 s ] <<<<< ..
* Number of generators 2621434
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.541145 GB ] [ VIRT MEM : 15.563595 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33865.782810 s ] [ CPU TIME: 2478132.680609 s ] <<<<< ..
* Number of selectors 2621434
* pt2_n_tasks_max 263
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9312975296059376
Summary at N_det = 2621440
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -279.54615908
# PT2 -0.06169173 0.00012306
# rPT2 -0.06114408 0.00012197
#
# E+PT2 -279.60785081 0.00012306
# E+rPT2 -279.60730316 0.00012197
# ============ =============================
N_det = 2621440
N_states = 1
* State 1
< S^2 > = 4.179226954309558E-003
E = -279.546159076468
Variance = 0.447597154611437 +/- 1.056441430777471E-003
PT norm = 9.463949608095247E-002 +/- 8.066984545576273E-005
PT2 = -6.169172870410757E-002 +/- 1.230633770678562E-004
rPT2 = -6.114408351345479E-002 +/- 1.219709280797601E-004
E+PT2 = -279.607850805172 +/- 1.230633770678562E-004
E+rPT2 = -279.607303159981 +/- 1.219709280797601E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.107726414916
Ven = -1076.45357623083
Vee = 305.526986299759
Vecp = 0.000000000000000E+000
T = 279.272704439683
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0703 -279.63224135
-0.0803 -279.63194820
-0.0915 -279.63162441
-0.1039 -279.63122730
-0.1184 -279.63081115
-0.1364 -279.63014560
-0.1591 -279.62946835
=========== ===================
* Number of unique alpha determinants 358386
* Number of unique beta determinants 358321
.. >>>>> [ RES MEM : 6.065403 GB ] [ VIRT MEM : 16.117744 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36567.957524 s ] [ CPU TIME: 2481538.188107 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) 9.225038032978773
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -279.5461590765 0.004179 0.185E-02
1 -279.5575995882 0.003732 0.180E-03
2 -279.5578306060 0.003758 0.121E-04
3 -279.5578637482 0.003782 0.159E-05
4 -279.5578695825 0.003781 0.301E-06
5 -279.5578707846 0.003772 0.532E-07
6 -279.5578710027 0.003767 0.103E-07
7 -279.5578710461 0.003764 0.229E-08
8 -279.5578710554 0.003763 0.529E-09
9 -279.5578710576 0.003762 0.135E-09
10 -279.5578710581 0.003762 0.309E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 11.185894 GB ] [ VIRT MEM : 22.097931 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 66534.041087 s ] [ CPU TIME: 2514702.126192 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.717255 GB ] [ VIRT MEM : 15.689713 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 66534.645767 s ] [ CPU TIME: 2514717.721009 s ] <<<<< ..
* Energy of state 1 -279.5578710581311
* S^2 of state 1 0.3761748737616228E-02
* Saved determinants 5242880
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 5.722919 GB ] [ VIRT MEM : 15.709736 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 66569.134240 s ] [ CPU TIME: 2515017.625800 s ] <<<<< ..
* Number of generators 5242873
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.900951 GB ] [ VIRT MEM : 15.928215 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 66571.923385 s ] [ CPU TIME: 2515143.612737 s ] <<<<< ..
* Number of selectors 5242873
* pt2_n_tasks_max 525
* PT2 Energy denominator -279.5578710581311
.. >>>>> [ RES MEM : 6.526035 GB ] [ VIRT MEM : 16.549885 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 66574.387431 s ] [ CPU TIME: 2515356.391927 s ] <<<<< ..
* Number of generators 5242873
* Number of comb teeth 100
.. >>>>> [ RES MEM : 6.526035 GB ] [ VIRT MEM : 16.549885 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 66574.464568 s ] [ CPU TIME: 2515356.468905 s ] <<<<< ..
* Number of selectors 5242873
* pt2_n_tasks_max 525
* Number of tasks 5688483
* Number of fragmented tasks 11423
* Number of threads for PT2 128
* Memory (Gb) 51.79084921892732
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -279.610777 0.414E-03 0.394371 0.572E-02 0.007484 0.176E-04 5965.4223
4 -279.610805 0.274E-03 0.396010 0.419E-02 0.007472 0.173E-04 6937.9938
5 -279.611715 0.100E-02 0.405019 0.103E-01 0.007557 0.909E-04 7752.1666
6 -279.610975 0.112E-02 0.398639 0.106E-01 0.007471 0.118E-03 8655.4814
7 -279.612681 0.202E-02 0.412796 0.173E-01 0.007681 0.241E-03 9181.3404
8 -279.612095 0.184E-02 0.407838 0.157E-01 0.007605 0.222E-03 10047.7648
9 -279.611570 0.170E-02 0.403325 0.146E-01 0.007542 0.204E-03 10871.0311
10 -279.610821 0.171E-02 0.396399 0.149E-01 0.007459 0.202E-03 11078.4215
11 -279.610787 0.154E-02 0.396434 0.134E-01 0.007447 0.182E-03 11195.4439
12 -279.610094 0.158E-02 0.390526 0.137E-01 0.007363 0.190E-03 11541.6012
13 -279.610115 0.145E-02 0.390148 0.126E-01 0.007373 0.175E-03 11671.3423
14 -279.610242 0.135E-02 0.390598 0.116E-01 0.007395 0.163E-03 12205.0308
15 -279.610385 0.126E-02 0.391370 0.108E-01 0.007416 0.153E-03 12487.7699
16 -279.610577 0.119E-02 0.392792 0.102E-01 0.007442 0.145E-03 12544.6960
17 -279.610941 0.118E-02 0.394944 0.983E-02 0.007501 0.149E-03 12650.1308
18 -279.610788 0.112E-02 0.393749 0.934E-02 0.007480 0.142E-03 12901.1106
19 -279.610999 0.108E-02 0.396132 0.914E-02 0.007495 0.134E-03 13482.9894
20 -279.610749 0.105E-02 0.394035 0.893E-02 0.007464 0.131E-03 13971.5011
21 -279.610478 0.104E-02 0.391703 0.881E-02 0.007431 0.129E-03 14042.6687
22 -279.610706 0.102E-02 0.393393 0.856E-02 0.007463 0.126E-03 14178.5654
23 -279.610569 0.981E-03 0.392806 0.824E-02 0.007437 0.123E-03 14327.3333
24 -279.610684 0.946E-03 0.393846 0.796E-02 0.007450 0.118E-03 14534.1410
25 -279.610812 0.918E-03 0.395008 0.773E-02 0.007463 0.115E-03 14649.4304
26 -279.610817 0.882E-03 0.395067 0.742E-02 0.007464 0.110E-03 14740.2720
27 -279.610950 0.859E-03 0.396108 0.721E-02 0.007483 0.108E-03 15238.6915
28 -279.611032 0.832E-03 0.396676 0.698E-02 0.007495 0.104E-03 15612.2852
29 -279.611065 0.800E-03 0.397549 0.676E-02 0.007493 0.101E-03 15932.5855
30 -279.611343 0.822E-03 0.399755 0.690E-02 0.007528 0.103E-03 16262.6441
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1150 -279.611335 0.108E-03 0.398873 0.950E-03 0.007541 0.131E-04 40124.6992
1151 -279.611332 0.108E-03 0.398847 0.950E-03 0.007541 0.131E-04 40142.6748
1153 -279.611325 0.108E-03 0.398790 0.949E-03 0.007540 0.131E-04 40149.0826
1154 -279.611325 0.107E-03 0.398791 0.948E-03 0.007540 0.131E-04 40155.6778
1155 -279.611324 0.107E-03 0.398786 0.947E-03 0.007540 0.131E-04 40168.1462
1156 -279.611327 0.107E-03 0.398812 0.947E-03 0.007540 0.131E-04 40172.1210
1157 -279.611329 0.107E-03 0.398831 0.946E-03 0.007541 0.131E-04 40190.0286
1159 -279.611328 0.107E-03 0.398819 0.945E-03 0.007541 0.130E-04 40194.2723
1161 -279.611326 0.107E-03 0.398781 0.943E-03 0.007541 0.130E-04 40198.1448
1162 -279.611331 0.107E-03 0.398826 0.944E-03 0.007541 0.130E-04 40207.2772
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
7.541217590696616E-003
-------
.. >>>>> [ RES MEM : 8.264175 GB ] [ VIRT MEM : 18.444729 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 106807.894082 s ] [ CPU TIME: 7644948.280967 s ] <<<<< ..
* Number of generators 5242873
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 8.265915 GB ] [ VIRT MEM : 18.446682 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 106808.018741 s ] [ CPU TIME: 7644948.404838 s ] <<<<< ..
* Number of selectors 5242873
* pt2_n_tasks_max 525
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9406234411780829
Summary at N_det = 5242880
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -279.55787106
# PT2 -0.05345969 0.00010693
# rPT2 -0.05305956 0.00010613
#
# E+PT2 -279.61133075 0.00010693
# E+rPT2 -279.61093062 0.00010613
# ============ =============================
N_det = 5242880
N_states = 1
* State 1
< S^2 > = 3.761748737616228E-003
E = -279.557871058131
Variance = 0.398825527423121 +/- 9.436971884268126E-004
PT norm = 8.684018419312925E-002 +/- 7.496127508144138E-005
PT2 = -5.345969322562742E-002 +/- 1.069262835063747E-004
rPT2 = -5.305955954185576E-002 +/- 1.061259645159375E-004
E+PT2 = -279.611330751357 +/- 1.069262835063747E-004
E+rPT2 = -279.610930617673 +/- 1.061259645159375E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.107726414916
Ven = -1076.46805018756
Vee = 305.504552188552
Vecp = 0.000000000000000E+000
T = 279.297900525964
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0611 -279.63473799
-0.0703 -279.63350564
-0.0803 -279.63284344
-0.0915 -279.63234618
-0.1039 -279.63187137
-0.1184 -279.63140751
-0.1364 -279.63075807
=========== ===================
* Number of unique alpha determinants 610925
* Number of unique beta determinants 610817
.. >>>>> [ RES MEM : 8.647709 GB ] [ VIRT MEM : 18.992016 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 117794.276288 s ] [ CPU TIME: 7657217.397653 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 10485760
* Number of threads for diagonalization 128
* Memory(Gb) 17.89434858411551
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -279.5578710581 0.003762 0.162E-02
1 -279.5682380963 0.003304 0.154E-03
2 -279.5684481635 0.003331 0.130E-04
3 -279.5684807907 0.003352 0.170E-05
4 -279.5684874492 0.003349 0.396E-06
5 -279.5684891385 0.003342 0.776E-07
6 -279.5684894803 0.003337 0.176E-07
7 -279.5684895565 0.003336 0.426E-08
8 -279.5684895740 0.003335 0.108E-08
9 -279.5684895783 0.003334 0.293E-09
10 -279.5684895794 0.003334 0.738E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 19.820160 GB ] [ VIRT MEM : 31.884010 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 165695.817994 s ] [ CPU TIME: 7711521.816736 s ] <<<<< ..
.. >>>>> [ RES MEM : 8.882729 GB ] [ VIRT MEM : 19.069542 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 165696.909729 s ] [ CPU TIME: 7711528.713560 s ] <<<<< ..
* Energy of state 1 -279.5684895793746
* S^2 of state 1 0.3333620408102068E-02
* Saved determinants 10485760
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 8.909897 GB ] [ VIRT MEM : 19.109097 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 165763.306026 s ] [ CPU TIME: 7712029.946176 s ] <<<<< ..
* Number of generators 10485740
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 8.491722 GB ] [ VIRT MEM : 18.994896 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 165768.946662 s ] [ CPU TIME: 7712194.358966 s ] <<<<< ..
* Number of selectors 10485740
* pt2_n_tasks_max 870
* PT2 Energy denominator -279.5684895793746
.. >>>>> [ RES MEM : 9.976799 GB ] [ VIRT MEM : 20.480751 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 165774.617018 s ] [ CPU TIME: 7712639.144920 s ] <<<<< ..
* Number of generators 10485740
* Number of comb teeth 100
.. >>>>> [ RES MEM : 10.054798 GB ] [ VIRT MEM : 20.559368 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 165774.809743 s ] [ CPU TIME: 7712639.337474 s ] <<<<< ..
* Number of selectors 10485740
* pt2_n_tasks_max 870
* Number of tasks 11178987
* Number of fragmented tasks 12294
* Number of threads for PT2 128
* Memory (Gb) 52.38540803566575
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -279.618225 0.198E-02 0.382062 0.194E-01 0.006789 0.225E-03 1109.7986
4 -279.617302 0.166E-02 0.377081 0.140E-01 0.006634 0.227E-03 1295.0138
5 -279.615541 0.226E-02 0.360921 0.202E-01 0.006441 0.269E-03 1461.9232
6 -279.615828 0.185E-02 0.363597 0.165E-01 0.006476 0.219E-03 1630.0940
7 -279.616360 0.164E-02 0.368219 0.147E-01 0.006537 0.194E-03 1754.2222
8 -279.615827 0.152E-02 0.363788 0.134E-01 0.006470 0.181E-03 1921.7153
9 -279.615739 0.134E-02 0.362660 0.119E-01 0.006464 0.159E-03 2061.6802
10 -279.616189 0.128E-02 0.365870 0.110E-01 0.006528 0.157E-03 2112.2569
11 -279.616052 0.116E-02 0.365038 0.999E-02 0.006508 0.143E-03 2145.7072
12 -279.615751 0.110E-02 0.362551 0.938E-02 0.006469 0.136E-03 2208.6736
13 -279.615828 0.101E-02 0.362698 0.861E-02 0.006486 0.126E-03 2241.4702
14 -279.615275 0.109E-02 0.358115 0.924E-02 0.006418 0.136E-03 2340.0513
15 -279.615352 0.102E-02 0.359192 0.866E-02 0.006421 0.126E-03 2389.5697
16 -279.615676 0.101E-02 0.361898 0.855E-02 0.006461 0.125E-03 2399.2197
17 -279.616166 0.107E-02 0.365784 0.897E-02 0.006524 0.134E-03 2431.1173
18 -279.616267 0.101E-02 0.366479 0.848E-02 0.006540 0.127E-03 2467.5079
19 -279.616531 0.996E-03 0.368806 0.839E-02 0.006570 0.124E-03 2576.6048
20 -279.616770 0.975E-03 0.370035 0.805E-02 0.006613 0.125E-03 2679.8221
21 -279.616582 0.947E-03 0.368196 0.788E-02 0.006593 0.121E-03 2691.5730
22 -279.616788 0.926E-03 0.370061 0.774E-02 0.006616 0.117E-03 2718.2309
23 -279.616709 0.888E-03 0.369542 0.741E-02 0.006606 0.113E-03 2744.9599
24 -279.616737 0.851E-03 0.369704 0.708E-02 0.006610 0.108E-03 2773.5468
25 -279.616652 0.820E-03 0.369095 0.682E-02 0.006598 0.104E-03 2798.0886
26 -279.616679 0.788E-03 0.369312 0.655E-02 0.006600 0.100E-03 2822.7818
27 -279.616703 0.759E-03 0.369297 0.630E-02 0.006606 0.967E-04 2925.0466
28 -279.616629 0.735E-03 0.368361 0.616E-02 0.006602 0.931E-04 3002.6021
29 -279.616886 0.754E-03 0.370560 0.633E-02 0.006635 0.955E-04 3076.4039
30 -279.616848 0.728E-03 0.370537 0.610E-02 0.006627 0.929E-04 3155.8790
31 -279.616873 0.706E-03 0.370856 0.594E-02 0.006629 0.899E-04 3171.8355
32 -279.616687 0.709E-03 0.369550 0.589E-02 0.006601 0.915E-04 3226.0464
33 -279.616651 0.688E-03 0.369013 0.573E-02 0.006600 0.888E-04 3246.7648
34 -279.616617 0.668E-03 0.369024 0.556E-02 0.006592 0.866E-04 3322.6425
35 -279.616394 0.685E-03 0.366999 0.575E-02 0.006567 0.874E-04 3340.3966
36 -279.616370 0.666E-03 0.366984 0.559E-02 0.006561 0.852E-04 3367.7265
37 -279.616199 0.669E-03 0.365574 0.561E-02 0.006539 0.856E-04 3402.1790
38 -279.615950 0.697E-03 0.363511 0.584E-02 0.006508 0.890E-04 3412.6278
39 -279.615897 0.681E-03 0.363117 0.570E-02 0.006500 0.870E-04 3441.0556
40 -279.615848 0.665E-03 0.363002 0.555E-02 0.006489 0.854E-04 3467.7979
41 -279.615666 0.674E-03 0.361589 0.560E-02 0.006465 0.867E-04 3521.8468
42 -279.615655 0.657E-03 0.361544 0.546E-02 0.006464 0.845E-04 3559.9024
43 -279.615725 0.645E-03 0.362048 0.536E-02 0.006473 0.831E-04 3613.6675
44 -279.615634 0.637E-03 0.361336 0.528E-02 0.006461 0.821E-04 3636.0355
45 -279.615660 0.623E-03 0.361448 0.516E-02 0.006466 0.804E-04 3658.5653
46 -279.615606 0.612E-03 0.360939 0.507E-02 0.006460 0.789E-04 3675.8150
47 -279.615563 0.600E-03 0.360453 0.499E-02 0.006456 0.772E-04 3715.1404
48 -279.615499 0.591E-03 0.359857 0.492E-02 0.006449 0.760E-04 3735.5352
49 -279.615597 0.588E-03 0.360768 0.491E-02 0.006460 0.752E-04 3764.3440
50 -279.615600 0.576E-03 0.361125 0.482E-02 0.006456 0.738E-04 3802.2604
51 -279.615561 0.566E-03 0.360751 0.474E-02 0.006452 0.725E-04 3816.4470
52 -279.615480 0.561E-03 0.360013 0.471E-02 0.006442 0.717E-04 3839.5113
53 -279.615351 0.565E-03 0.358744 0.480E-02 0.006430 0.713E-04 3851.2441
54 -279.615222 0.570E-03 0.357652 0.484E-02 0.006414 0.717E-04 3865.3220
55 -279.615336 0.571E-03 0.358482 0.482E-02 0.006431 0.724E-04 3891.4970
57 -279.615318 0.552E-03 0.358029 0.468E-02 0.006432 0.701E-04 3895.3932
58 -279.615273 0.545E-03 0.357583 0.462E-02 0.006428 0.690E-04 3917.6879
60 -279.615363 0.541E-03 0.358277 0.454E-02 0.006440 0.691E-04 3932.0226
61 -279.615352 0.530E-03 0.358291 0.445E-02 0.006437 0.680E-04 3953.5999
62 -279.615396 0.523E-03 0.358463 0.438E-02 0.006445 0.674E-04 3965.7512
63 -279.615448 0.517E-03 0.359161 0.437E-02 0.006448 0.664E-04 3985.6904
65 -279.615568 0.511E-03 0.359928 0.431E-02 0.006467 0.655E-04 3994.2189
67 -279.615466 0.501E-03 0.359290 0.421E-02 0.006451 0.646E-04 4010.3580
68 -279.615414 0.496E-03 0.358836 0.417E-02 0.006445 0.639E-04 4020.2392
69 -279.615517 0.500E-03 0.359728 0.421E-02 0.006457 0.642E-04 4046.5243
71 -279.615537 0.491E-03 0.360100 0.417E-02 0.006457 0.624E-04 4071.0042
73 -279.615629 0.485E-03 0.361077 0.412E-02 0.006466 0.616E-04 4081.1923
74 -279.615585 0.480E-03 0.360603 0.410E-02 0.006462 0.608E-04 4105.2129
75 -279.615434 0.497E-03 0.359213 0.428E-02 0.006446 0.623E-04 4118.9767
76 -279.615477 0.493E-03 0.359856 0.427E-02 0.006448 0.615E-04 4132.7262
77 -279.615470 0.486E-03 0.359779 0.421E-02 0.006447 0.607E-04 4157.2533
78 -279.615494 0.481E-03 0.360007 0.417E-02 0.006450 0.600E-04 4172.8793
79 -279.615571 0.481E-03 0.360529 0.415E-02 0.006462 0.603E-04 4176.6998
80 -279.615504 0.479E-03 0.359947 0.414E-02 0.006453 0.601E-04 4202.3698
81 -279.615552 0.474E-03 0.360404 0.410E-02 0.006458 0.593E-04 4207.3641
82 -279.615570 0.469E-03 0.360647 0.406E-02 0.006459 0.586E-04 4226.3348
84 -279.615625 0.463E-03 0.361179 0.401E-02 0.006465 0.579E-04 4243.9234
85 -279.615658 0.459E-03 0.361536 0.397E-02 0.006468 0.573E-04 4275.0009
86 -279.615615 0.455E-03 0.361171 0.394E-02 0.006463 0.568E-04 4277.3005
87 -279.615615 0.450E-03 0.361155 0.390E-02 0.006463 0.562E-04 4300.8527
89 -279.615541 0.444E-03 0.360441 0.386E-02 0.006457 0.552E-04 4313.7106
90 -279.615583 0.441E-03 0.360823 0.383E-02 0.006461 0.548E-04 4326.2927
91 -279.615583 0.436E-03 0.360934 0.379E-02 0.006460 0.542E-04 4347.4723
92 -279.615551 0.432E-03 0.360622 0.376E-02 0.006456 0.536E-04 4362.3003
93 -279.615582 0.428E-03 0.360867 0.372E-02 0.006460 0.531E-04 4377.4340
96 -279.615580 0.417E-03 0.360877 0.362E-02 0.006459 0.518E-04 4399.1922
97 -279.615566 0.413E-03 0.360782 0.358E-02 0.006457 0.513E-04 4418.0370
98 -279.615595 0.410E-03 0.361106 0.356E-02 0.006459 0.508E-04 4428.8913
100 -279.615474 0.410E-03 0.360126 0.355E-02 0.006444 0.509E-04 4441.5582
102 -279.615467 0.406E-03 0.360219 0.352E-02 0.006441 0.505E-04 4449.3945
103 -279.615423 0.405E-03 0.359917 0.350E-02 0.006435 0.504E-04 4470.1775
104 -279.615418 0.401E-03 0.359908 0.346E-02 0.006434 0.499E-04 4481.5257
105 -279.615337 0.405E-03 0.359233 0.349E-02 0.006424 0.505E-04 4503.7621
107 -279.615383 0.399E-03 0.359682 0.345E-02 0.006429 0.497E-04 4513.5658
109 -279.615373 0.392E-03 0.359651 0.340E-02 0.006427 0.489E-04 4530.3128
110 -279.615376 0.389E-03 0.359692 0.337E-02 0.006427 0.484E-04 4532.0377
111 -279.615398 0.386E-03 0.359835 0.334E-02 0.006430 0.481E-04 4553.5976
112 -279.615393 0.382E-03 0.359891 0.330E-02 0.006428 0.478E-04 4564.7870
113 -279.615457 0.384E-03 0.360577 0.335E-02 0.006434 0.478E-04 4583.6310
114 -279.615436 0.381E-03 0.360402 0.332E-02 0.006431 0.474E-04 4594.9157
115 -279.615402 0.380E-03 0.360105 0.330E-02 0.006427 0.472E-04 4603.6582
117 -279.615484 0.378E-03 0.361038 0.331E-02 0.006434 0.467E-04 4615.1484
118 -279.615551 0.380E-03 0.361632 0.334E-02 0.006442 0.469E-04 4627.2472
119 -279.615569 0.378E-03 0.361733 0.331E-02 0.006445 0.466E-04 4630.9283
120 -279.615579 0.375E-03 0.361793 0.329E-02 0.006446 0.462E-04 4652.8267
121 -279.615603 0.373E-03 0.362006 0.327E-02 0.006449 0.460E-04 4654.0757
122 -279.615672 0.376E-03 0.362675 0.332E-02 0.006457 0.462E-04 4665.5309
123 -279.615637 0.375E-03 0.362376 0.330E-02 0.006452 0.460E-04 4685.3628
124 -279.615565 0.379E-03 0.361791 0.333E-02 0.006443 0.465E-04 4704.5545
125 -279.615518 0.379E-03 0.361396 0.332E-02 0.006437 0.465E-04 4732.8207
126 -279.615484 0.377E-03 0.361102 0.331E-02 0.006433 0.463E-04 4746.9012
128 -279.615501 0.375E-03 0.361215 0.329E-02 0.006436 0.460E-04 4769.7397
129 -279.615508 0.372E-03 0.361292 0.327E-02 0.006436 0.456E-04 4784.2202
131 -279.615473 0.369E-03 0.361151 0.324E-02 0.006430 0.454E-04 4787.5784
132 -279.615502 0.369E-03 0.361290 0.323E-02 0.006435 0.455E-04 4798.2229
134 -279.615485 0.364E-03 0.361124 0.318E-02 0.006433 0.448E-04 4813.3386
135 -279.615523 0.363E-03 0.361435 0.317E-02 0.006438 0.448E-04 4820.0910
136 -279.615540 0.360E-03 0.361603 0.315E-02 0.006440 0.445E-04 4834.7334
137 -279.615532 0.358E-03 0.361432 0.313E-02 0.006441 0.442E-04 4852.9679
138 -279.615502 0.357E-03 0.361138 0.313E-02 0.006437 0.440E-04 4871.0504
141 -279.615509 0.351E-03 0.361156 0.307E-02 0.006439 0.435E-04 4885.3523
142 -279.615468 0.351E-03 0.360814 0.307E-02 0.006433 0.435E-04 4896.7382
143 -279.615396 0.356E-03 0.360193 0.311E-02 0.006425 0.440E-04 4926.6485
144 -279.615408 0.354E-03 0.360293 0.309E-02 0.006426 0.438E-04 4931.0726
145 -279.615393 0.352E-03 0.360189 0.307E-02 0.006424 0.435E-04 4936.3040
146 -279.615368 0.350E-03 0.359922 0.306E-02 0.006422 0.433E-04 4946.7772
147 -279.615317 0.352E-03 0.359506 0.307E-02 0.006415 0.435E-04 4963.5267
149 -279.615336 0.351E-03 0.359616 0.305E-02 0.006418 0.435E-04 4987.1760
150 -279.615291 0.351E-03 0.359196 0.306E-02 0.006413 0.435E-04 4989.3673
151 -279.615291 0.351E-03 0.359163 0.306E-02 0.006414 0.432E-04 5002.4684
152 -279.615278 0.349E-03 0.359147 0.304E-02 0.006411 0.430E-04 5014.2983
153 -279.615233 0.349E-03 0.358753 0.305E-02 0.006405 0.431E-04 5038.0559
154 -279.615209 0.348E-03 0.358536 0.304E-02 0.006403 0.429E-04 5052.2879
155 -279.615176 0.347E-03 0.358278 0.303E-02 0.006398 0.428E-04 5064.7869
156 -279.615166 0.345E-03 0.358165 0.301E-02 0.006397 0.426E-04 5090.3536
158 -279.615190 0.342E-03 0.358391 0.299E-02 0.006399 0.422E-04 5098.4374
159 -279.615174 0.340E-03 0.358245 0.298E-02 0.006398 0.419E-04 5118.3146
161 -279.615177 0.336E-03 0.358249 0.294E-02 0.006398 0.414E-04 5130.2247
162 -279.615238 0.340E-03 0.358727 0.296E-02 0.006406 0.420E-04 5138.5509
163 -279.615267 0.339E-03 0.358949 0.295E-02 0.006410 0.419E-04 5163.9839
165 -279.615303 0.336E-03 0.359098 0.292E-02 0.006416 0.417E-04 5168.3064
167 -279.615347 0.335E-03 0.359385 0.290E-02 0.006423 0.416E-04 5185.9034
168 -279.615350 0.333E-03 0.359351 0.289E-02 0.006424 0.414E-04 5190.6906
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1040 -279.614636 0.124E-03 0.354059 0.111E-02 0.006326 0.150E-04 8704.2127
1043 -279.614633 0.124E-03 0.354033 0.110E-02 0.006326 0.149E-04 8705.7485
1047 -279.614631 0.124E-03 0.354017 0.110E-02 0.006326 0.149E-04 8715.5599
1049 -279.614643 0.124E-03 0.354125 0.110E-02 0.006327 0.150E-04 8718.2672
1055 -279.614631 0.124E-03 0.354011 0.110E-02 0.006326 0.150E-04 8724.4361
1059 -279.614637 0.124E-03 0.354058 0.110E-02 0.006327 0.149E-04 8729.5496
1061 -279.614637 0.123E-03 0.354053 0.110E-02 0.006326 0.149E-04 8737.7016
1066 -279.614642 0.123E-03 0.354105 0.109E-02 0.006327 0.148E-04 8741.9760
1071 -279.614625 0.123E-03 0.353947 0.109E-02 0.006325 0.148E-04 8757.3865
1076 -279.614613 0.122E-03 0.353840 0.109E-02 0.006324 0.148E-04 8767.3533
1078 -279.614614 0.122E-03 0.353831 0.108E-02 0.006324 0.147E-04 8774.0361
1080 -279.614615 0.122E-03 0.353845 0.108E-02 0.006324 0.147E-04 8775.9987
1081 -279.614613 0.122E-03 0.353831 0.108E-02 0.006324 0.147E-04 8778.7548
1086 -279.614629 0.122E-03 0.353951 0.108E-02 0.006326 0.147E-04 8788.3872
1089 -279.614623 0.121E-03 0.353890 0.108E-02 0.006325 0.147E-04 8790.7961
1092 -279.614616 0.121E-03 0.353828 0.108E-02 0.006325 0.146E-04 8802.1093
1096 -279.614602 0.121E-03 0.353702 0.108E-02 0.006323 0.146E-04 8806.4075
1102 -279.614600 0.121E-03 0.353673 0.107E-02 0.006323 0.146E-04 8814.4024
1103 -279.614596 0.121E-03 0.353633 0.107E-02 0.006323 0.146E-04 8816.5095
1106 -279.614597 0.121E-03 0.353621 0.107E-02 0.006323 0.146E-04 8825.9821
1110 -279.614612 0.121E-03 0.353768 0.107E-02 0.006324 0.146E-04 8828.7218
1116 -279.614613 0.120E-03 0.353767 0.107E-02 0.006325 0.145E-04 8837.5204
1118 -279.614616 0.120E-03 0.353791 0.106E-02 0.006325 0.145E-04 8840.4261
1123 -279.614611 0.119E-03 0.353758 0.106E-02 0.006324 0.144E-04 8853.2401
1126 -279.614604 0.119E-03 0.353702 0.106E-02 0.006324 0.144E-04 8856.8379
1128 -279.614610 0.119E-03 0.353749 0.106E-02 0.006324 0.144E-04 8865.1175
1137 -279.614613 0.118E-03 0.353791 0.105E-02 0.006324 0.143E-04 8878.1670
1144 -279.614613 0.118E-03 0.353774 0.105E-02 0.006325 0.143E-04 8887.2123
1145 -279.614614 0.118E-03 0.353789 0.105E-02 0.006325 0.143E-04 8888.7650
1151 -279.614607 0.118E-03 0.353726 0.105E-02 0.006324 0.142E-04 8904.0680
1153 -279.614597 0.118E-03 0.353636 0.105E-02 0.006323 0.142E-04 8910.8710
1159 -279.614615 0.118E-03 0.353797 0.105E-02 0.006325 0.142E-04 8914.9523
1165 -279.614616 0.117E-03 0.353814 0.104E-02 0.006325 0.142E-04 8929.2444
1171 -279.614612 0.117E-03 0.353770 0.104E-02 0.006325 0.141E-04 8938.0538
1179 -279.614613 0.116E-03 0.353777 0.104E-02 0.006325 0.141E-04 8959.5719
1188 -279.614618 0.115E-03 0.353847 0.102E-02 0.006325 0.138E-04 8963.3209
1189 -279.614617 0.115E-03 0.353836 0.102E-02 0.006325 0.138E-04 8964.7199
1193 -279.614607 0.114E-03 0.353757 0.102E-02 0.006323 0.138E-04 8974.9930
1196 -279.614621 0.115E-03 0.353879 0.102E-02 0.006325 0.138E-04 8976.9224
1200 -279.614613 0.114E-03 0.353813 0.102E-02 0.006324 0.138E-04 8993.0695
1201 -279.614613 0.114E-03 0.353817 0.102E-02 0.006324 0.137E-04 8994.0757
1209 -279.614608 0.114E-03 0.353793 0.102E-02 0.006323 0.137E-04 9007.9078
1216 -279.614606 0.114E-03 0.353789 0.101E-02 0.006323 0.137E-04 9010.1796
1217 -279.614607 0.114E-03 0.353803 0.101E-02 0.006323 0.136E-04 9020.0294
1227 -279.614619 0.114E-03 0.353909 0.101E-02 0.006324 0.136E-04 9023.6725
1228 -279.614622 0.113E-03 0.353933 0.101E-02 0.006324 0.136E-04 9025.6577
1231 -279.614618 0.113E-03 0.353897 0.101E-02 0.006324 0.136E-04 9033.3336
1237 -279.614617 0.113E-03 0.353889 0.101E-02 0.006324 0.135E-04 9046.8300
1246 -279.614609 0.112E-03 0.353795 0.100E-02 0.006323 0.135E-04 9058.9675
1252 -279.614603 0.112E-03 0.353726 0.998E-03 0.006323 0.134E-04 9062.1430
1255 -279.614600 0.111E-03 0.353716 0.996E-03 0.006322 0.134E-04 9069.0402
1257 -279.614608 0.111E-03 0.353792 0.996E-03 0.006323 0.134E-04 9079.0289
1263 -279.614609 0.111E-03 0.353797 0.992E-03 0.006323 0.133E-04 9086.0944
1272 -279.614620 0.110E-03 0.353889 0.988E-03 0.006325 0.133E-04 9091.5652
1273 -279.614615 0.110E-03 0.353850 0.988E-03 0.006324 0.133E-04 9096.1043
1279 -279.614622 0.110E-03 0.353924 0.987E-03 0.006325 0.132E-04 9112.9256
1287 -279.614626 0.110E-03 0.353981 0.984E-03 0.006325 0.132E-04 9118.0540
1291 -279.614624 0.110E-03 0.353954 0.982E-03 0.006325 0.131E-04 9122.9208
1295 -279.614632 0.110E-03 0.354022 0.980E-03 0.006326 0.131E-04 9127.3622
1298 -279.614632 0.109E-03 0.353996 0.979E-03 0.006326 0.131E-04 9139.8032
1304 -279.614633 0.108E-03 0.353978 0.969E-03 0.006327 0.130E-04 9145.7824
1313 -279.614640 0.108E-03 0.354017 0.965E-03 0.006328 0.129E-04 9152.8614
1314 -279.614641 0.108E-03 0.354026 0.964E-03 0.006328 0.129E-04 9157.6380
1318 -279.614633 0.107E-03 0.353963 0.962E-03 0.006327 0.129E-04 9162.8041
1321 -279.614631 0.107E-03 0.353938 0.963E-03 0.006327 0.129E-04 9167.6252
1326 -279.614640 0.107E-03 0.354017 0.963E-03 0.006328 0.129E-04 9170.8582
1329 -279.614639 0.107E-03 0.354011 0.961E-03 0.006328 0.129E-04 9175.8781
1337 -279.614642 0.107E-03 0.354047 0.959E-03 0.006328 0.129E-04 9193.7244
1347 -279.614649 0.107E-03 0.354112 0.955E-03 0.006329 0.128E-04 9201.5897
1349 -279.614649 0.107E-03 0.354109 0.954E-03 0.006329 0.128E-04 9207.2784
1353 -279.614649 0.106E-03 0.354106 0.953E-03 0.006329 0.128E-04 9211.4530
1359 -279.614652 0.106E-03 0.354134 0.950E-03 0.006329 0.127E-04 9216.8483
1361 -279.614651 0.106E-03 0.354123 0.949E-03 0.006329 0.127E-04 9228.5737
1370 -279.614652 0.105E-03 0.354150 0.944E-03 0.006329 0.127E-04 9233.1514
1372 -279.614658 0.105E-03 0.354201 0.943E-03 0.006330 0.126E-04 9237.7449
1374 -279.614654 0.105E-03 0.354167 0.942E-03 0.006329 0.126E-04 9243.9122
1379 -279.614654 0.105E-03 0.354165 0.939E-03 0.006329 0.126E-04 9250.6989
1382 -279.614653 0.105E-03 0.354165 0.939E-03 0.006329 0.126E-04 9258.2387
1386 -279.614648 0.105E-03 0.354125 0.937E-03 0.006328 0.126E-04 9260.3734
1391 -279.614648 0.105E-03 0.354131 0.936E-03 0.006328 0.125E-04 9266.5128
1393 -279.614646 0.105E-03 0.354103 0.935E-03 0.006328 0.125E-04 9268.7654
1397 -279.614643 0.104E-03 0.354078 0.933E-03 0.006328 0.125E-04 9272.6546
1400 -279.614646 0.104E-03 0.354108 0.932E-03 0.006328 0.125E-04 9277.8416
1406 -279.614644 0.104E-03 0.354080 0.930E-03 0.006328 0.125E-04 9287.5814
1410 -279.614639 0.104E-03 0.354027 0.928E-03 0.006327 0.124E-04 9294.0831
1416 -279.614637 0.103E-03 0.354010 0.926E-03 0.006327 0.124E-04 9307.0737
1422 -279.614634 0.103E-03 0.353993 0.925E-03 0.006327 0.124E-04 9310.0494
1428 -279.614638 0.103E-03 0.354057 0.921E-03 0.006327 0.123E-04 9315.3246
1429 -279.614634 0.103E-03 0.354021 0.921E-03 0.006326 0.123E-04 9317.9509
1432 -279.614634 0.103E-03 0.354008 0.920E-03 0.006326 0.123E-04 9322.2059
1436 -279.614626 0.103E-03 0.353945 0.919E-03 0.006325 0.123E-04 9327.7633
1444 -279.614645 0.103E-03 0.354097 0.917E-03 0.006328 0.123E-04 9336.3800
1448 -279.614642 0.102E-03 0.354060 0.915E-03 0.006328 0.123E-04 9345.1848
1459 -279.614657 0.102E-03 0.354181 0.912E-03 0.006330 0.122E-04 9354.4109
1460 -279.614654 0.102E-03 0.354160 0.912E-03 0.006329 0.122E-04 9357.5548
1461 -279.614651 0.102E-03 0.354130 0.912E-03 0.006329 0.122E-04 9358.8893
1464 -279.614652 0.102E-03 0.354146 0.910E-03 0.006329 0.122E-04 9363.3351
1467 -279.614651 0.102E-03 0.354144 0.909E-03 0.006329 0.122E-04 9371.1660
1475 -279.614664 0.101E-03 0.354292 0.908E-03 0.006330 0.121E-04 9376.3780
1481 -279.614663 0.101E-03 0.354293 0.905E-03 0.006330 0.121E-04 9384.9863
1487 -279.614656 0.101E-03 0.354222 0.902E-03 0.006329 0.121E-04 9391.1054
1489 -279.614651 0.101E-03 0.354178 0.902E-03 0.006328 0.121E-04 9394.6268
1496 -279.614650 0.101E-03 0.354185 0.902E-03 0.006328 0.121E-04 9402.8169
1497 -279.614652 0.101E-03 0.354195 0.902E-03 0.006328 0.121E-04 9411.3220
1509 -279.614648 0.100E-03 0.354177 0.899E-03 0.006328 0.120E-04 9419.3975
1516 -279.614646 0.100E-03 0.354146 0.897E-03 0.006328 0.120E-04 9425.8888
1523 -279.614639 0.998E-04 0.354090 0.894E-03 0.006327 0.120E-04 9434.2211
1527 -279.614643 0.996E-04 0.354131 0.893E-03 0.006327 0.119E-04 9451.0457
1537 -279.614651 0.993E-04 0.354191 0.890E-03 0.006328 0.119E-04 9455.0488
1541 -279.614658 0.992E-04 0.354257 0.889E-03 0.006329 0.119E-04 9461.2306
1552 -279.614655 0.987E-04 0.354234 0.884E-03 0.006329 0.118E-04 9467.7633
1556 -279.614662 0.986E-04 0.354302 0.884E-03 0.006329 0.118E-04 9473.8732
1565 -279.614660 0.983E-04 0.354268 0.881E-03 0.006329 0.118E-04 9483.4699
1575 -279.614666 0.974E-04 0.354348 0.876E-03 0.006330 0.116E-04 9501.3595
1580 -279.614665 0.971E-04 0.354329 0.873E-03 0.006329 0.116E-04 9503.6753
1588 -279.614666 0.969E-04 0.354333 0.871E-03 0.006330 0.116E-04 9510.0078
1589 -279.614665 0.968E-04 0.354326 0.870E-03 0.006330 0.116E-04 9512.8541
1596 -279.614665 0.966E-04 0.354313 0.869E-03 0.006330 0.115E-04 9519.7962
1603 -279.614660 0.965E-04 0.354262 0.868E-03 0.006329 0.115E-04 9522.2112
1611 -279.614666 0.965E-04 0.354307 0.867E-03 0.006330 0.115E-04 9533.0691
1625 -279.614656 0.961E-04 0.354218 0.863E-03 0.006329 0.115E-04 9551.2119
1626 -279.614656 0.960E-04 0.354230 0.862E-03 0.006329 0.115E-04 9555.2822
1631 -279.614646 0.959E-04 0.354137 0.861E-03 0.006328 0.115E-04 9560.9985
1635 -279.614653 0.958E-04 0.354198 0.860E-03 0.006328 0.115E-04 9564.7493
1640 -279.614658 0.957E-04 0.354243 0.859E-03 0.006329 0.114E-04 9568.2348
1643 -279.614655 0.956E-04 0.354219 0.858E-03 0.006329 0.114E-04 9571.5013
1651 -279.614656 0.953E-04 0.354227 0.856E-03 0.006329 0.114E-04 9586.9595
1670 -279.614663 0.949E-04 0.354273 0.852E-03 0.006330 0.113E-04 9600.4350
1672 -279.614660 0.948E-04 0.354250 0.851E-03 0.006329 0.113E-04 9601.8424
1674 -279.614660 0.947E-04 0.354248 0.850E-03 0.006329 0.113E-04 9602.9495
1678 -279.614661 0.946E-04 0.354245 0.849E-03 0.006330 0.113E-04 9608.1857
1680 -279.614659 0.945E-04 0.354224 0.849E-03 0.006329 0.113E-04 9615.4039
1685 -279.614659 0.945E-04 0.354213 0.848E-03 0.006330 0.113E-04 9623.6988
1703 -279.614665 0.938E-04 0.354267 0.842E-03 0.006330 0.112E-04 9635.9235
1715 -279.614655 0.935E-04 0.354187 0.840E-03 0.006329 0.112E-04 9649.3098
1716 -279.614655 0.935E-04 0.354184 0.839E-03 0.006329 0.112E-04 9650.8955
1717 -279.614653 0.934E-04 0.354171 0.839E-03 0.006329 0.112E-04 9659.6397
1727 -279.614647 0.931E-04 0.354118 0.836E-03 0.006328 0.111E-04 9663.3562
1737 -279.614633 0.920E-04 0.354004 0.828E-03 0.006326 0.110E-04 9673.2383
1738 -279.614630 0.920E-04 0.353975 0.828E-03 0.006326 0.110E-04 9693.9141
1763 -279.614641 0.913E-04 0.354077 0.821E-03 0.006327 0.109E-04 9696.0659
1777 -279.614640 0.910E-04 0.354084 0.819E-03 0.006327 0.109E-04 9697.5547
1784 -279.614626 0.910E-04 0.353981 0.818E-03 0.006325 0.109E-04 9698.5790
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
6.325049095103626E-003
-------
.. >>>>> [ RES MEM : 10.465641 GB ] [ VIRT MEM : 21.082577 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 175514.330627 s ] [ CPU TIME: 8947899.702689 s ] <<<<< ..
* Number of generators 10485740
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 10.469131 GB ] [ VIRT MEM : 21.086483 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 175514.573525 s ] [ CPU TIME: 8947899.944811 s ] <<<<< ..
* Number of selectors 10485740
* pt2_n_tasks_max 870
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9488895575396373
Summary at N_det = 10485760
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -279.56848958
# PT2 -0.04613693 0.00009089
# rPT2 -0.04584694 0.00009032
#
# E+PT2 -279.61462651 0.00009089
# E+rPT2 -279.61433652 0.00009032
# ============ =============================
N_det = 10485760
N_states = 1
* State 1
< S^2 > = 3.333620408102068E-003
E = -279.568489579375
Variance = 0.353981105458777 +/- 8.168957319288629E-004
PT norm = 7.953017726060735E-002 +/- 6.816618962299172E-005
PT2 = -4.613692659226192E-002 +/- 9.088739447412868E-005
rPT2 = -4.584694243052844E-002 +/- 9.031614045169145E-005
E+PT2 = -279.614626505967 +/- 9.088739447412868E-005
E+rPT2 = -279.614336521805 +/- 9.031614045169145E-005
-----
Energy components
=================
State 1
---------
Vnn = 212.107726414916
Ven = -1076.48039232884
Vee = 305.483262195163
Vecp = 0.000000000000000E+000
T = 279.320914139383
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0531 -279.63598612
-0.0611 -279.63537440
-0.0703 -279.63439850
-0.0803 -279.63367901
-0.0915 -279.63310401
-0.1039 -279.63257577
-0.1184 -279.63207035
=========== ===================
* Number of unique alpha determinants 1041591
* Number of unique beta determinants 1041126
.. >>>>> [ RES MEM : 14.337242 GB ] [ VIRT MEM : 24.813183 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 175945.607013 s ] [ CPU TIME: 8951332.128227 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) 34.84238600730896
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -279.5684895794 0.003334 0.141E-02
1 -279.5778461185 0.002890 0.991E-04
2 -279.5780277890 0.002909 0.826E-05
3 -279.5780530917 0.002928 0.143E-05
4 -279.5780589899 0.002929 0.360E-06
5 -279.5780603775 0.002924 0.770E-07
6 -279.5780606941 0.002921 0.212E-07
7 -279.5780607759 0.002920 0.585E-08
8 -279.5780607982 0.002919 0.191E-08
9 -279.5780608049 0.002918 0.495E-09
10 -279.5780608068 0.002918 0.125E-09
11 -279.5780608073 0.002918 0.310E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 37.003117 GB ] [ VIRT MEM : 50.284348 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 179724.820765 s ] [ CPU TIME: 8967950.866299 s ] <<<<< ..
.. >>>>> [ RES MEM : 14.034382 GB ] [ VIRT MEM : 24.500637 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 179727.242108 s ] [ CPU TIME: 8967953.268266 s ] <<<<< ..
* Energy of state 1 -279.5780608073107
* S^2 of state 1 0.2917858321338894E-02
* Saved determinants 20971520
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 14.020176 GB ] [ VIRT MEM : 24.485008 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 179865.933573 s ] [ CPU TIME: 8968879.834626 s ] <<<<< ..
* Number of generators 20971470
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 14.577110 GB ] [ VIRT MEM : 25.324879 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 179878.036760 s ] [ CPU TIME: 8969134.941527 s ] <<<<< ..
* Number of selectors 20971470
* pt2_n_tasks_max 870
* PT2 Energy denominator -279.5780608073107
.. >>>>> [ RES MEM : 17.197052 GB ] [ VIRT MEM : 27.923672 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 179890.417358 s ] [ CPU TIME: 8970020.847440 s ] <<<<< ..
* Number of generators 20971470
* Number of comb teeth 100
.. >>>>> [ RES MEM : 17.197052 GB ] [ VIRT MEM : 27.923672 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 179890.853277 s ] [ CPU TIME: 8970021.283154 s ] <<<<< ..
* Number of selectors 20971470
* pt2_n_tasks_max 870
* Number of tasks 21699670
* Number of fragmented tasks 13272
* Number of threads for PT2 128
* Memory (Gb) 53.52876637466252
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -279.616724 0.419E-02 0.306321 0.412E-01 0.005155 0.438E-03 2241.3115
4 -279.616438 0.283E-02 0.302268 0.280E-01 0.005136 0.295E-03 2612.4586
5 -279.616250 0.215E-02 0.297465 0.218E-01 0.005154 0.224E-03 2933.5740
6 -279.615599 0.186E-02 0.291338 0.187E-01 0.005081 0.196E-03 3287.8475
7 -279.615937 0.160E-02 0.294756 0.161E-01 0.005105 0.166E-03 3509.2658
8 -279.615816 0.138E-02 0.293302 0.139E-01 0.005097 0.143E-03 3841.4321
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1301 -279.617305 0.109E-03 0.309449 0.986E-03 0.005233 0.129E-04 17824.8977
1304 -279.617302 0.109E-03 0.309411 0.984E-03 0.005232 0.129E-04 17847.9504
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1332 -279.617298 0.107E-03 0.309323 0.973E-03 0.005233 0.127E-04 17915.0656
1340 -279.617303 0.107E-03 0.309380 0.968E-03 0.005233 0.127E-04 17942.1501
1349 -279.617310 0.107E-03 0.309404 0.965E-03 0.005234 0.126E-04 17961.2934
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1354 -279.617309 0.106E-03 0.309404 0.964E-03 0.005234 0.126E-04 17972.5382
1355 -279.617310 0.106E-03 0.309410 0.963E-03 0.005234 0.126E-04 17976.0532
1356 -279.617315 0.106E-03 0.309449 0.963E-03 0.005235 0.126E-04 17979.5455
1358 -279.617321 0.106E-03 0.309519 0.964E-03 0.005235 0.126E-04 17990.4045
1367 -279.617321 0.106E-03 0.309526 0.959E-03 0.005235 0.125E-04 18002.7292
1368 -279.617325 0.106E-03 0.309556 0.959E-03 0.005236 0.125E-04 18005.1292
1375 -279.617328 0.106E-03 0.309587 0.957E-03 0.005236 0.125E-04 18033.9871
1380 -279.617320 0.105E-03 0.309517 0.956E-03 0.005235 0.125E-04 18049.9480
1383 -279.617325 0.105E-03 0.309548 0.954E-03 0.005236 0.125E-04 18058.1978
1385 -279.617331 0.105E-03 0.309617 0.955E-03 0.005237 0.125E-04 18061.3164
1386 -279.617334 0.105E-03 0.309637 0.955E-03 0.005237 0.125E-04 18066.0592
1387 -279.617337 0.105E-03 0.309668 0.955E-03 0.005237 0.125E-04 18080.9856
1395 -279.617341 0.105E-03 0.309716 0.951E-03 0.005238 0.124E-04 18093.0063
1406 -279.617345 0.105E-03 0.309783 0.948E-03 0.005238 0.124E-04 18116.1946
1408 -279.617343 0.104E-03 0.309748 0.946E-03 0.005237 0.123E-04 18122.3758
1412 -279.617338 0.104E-03 0.309726 0.943E-03 0.005237 0.123E-04 18135.8456
1413 -279.617335 0.104E-03 0.309703 0.943E-03 0.005236 0.123E-04 18139.0120
1417 -279.617335 0.104E-03 0.309704 0.942E-03 0.005236 0.123E-04 18148.8866
1420 -279.617336 0.104E-03 0.309721 0.942E-03 0.005236 0.123E-04 18154.6473
1425 -279.617356 0.104E-03 0.309916 0.948E-03 0.005238 0.123E-04 18172.1387
1429 -279.617357 0.104E-03 0.309925 0.948E-03 0.005238 0.123E-04 18185.6227
1442 -279.617357 0.104E-03 0.309920 0.942E-03 0.005238 0.123E-04 18212.5382
1446 -279.617357 0.103E-03 0.309905 0.940E-03 0.005239 0.122E-04 18226.6110
1448 -279.617357 0.103E-03 0.309908 0.939E-03 0.005239 0.122E-04 18228.7470
1450 -279.617362 0.103E-03 0.309963 0.939E-03 0.005239 0.122E-04 18237.8980
1451 -279.617362 0.103E-03 0.309970 0.938E-03 0.005239 0.122E-04 18242.6829
1453 -279.617363 0.103E-03 0.309966 0.938E-03 0.005239 0.122E-04 18246.5738
1460 -279.617363 0.103E-03 0.310001 0.936E-03 0.005239 0.122E-04 18262.6607
1465 -279.617373 0.103E-03 0.310095 0.939E-03 0.005240 0.122E-04 18272.2190
1466 -279.617375 0.103E-03 0.310121 0.939E-03 0.005240 0.122E-04 18275.2497
1477 -279.617370 0.103E-03 0.310095 0.935E-03 0.005239 0.121E-04 18316.0420
1485 -279.617366 0.102E-03 0.310080 0.931E-03 0.005239 0.121E-04 18318.9075
1489 -279.617360 0.102E-03 0.310042 0.929E-03 0.005238 0.121E-04 18333.1833
1492 -279.617363 0.102E-03 0.310072 0.929E-03 0.005238 0.121E-04 18338.0410
1497 -279.617368 0.102E-03 0.310114 0.927E-03 0.005239 0.120E-04 18367.3360
1520 -279.617364 0.101E-03 0.310075 0.919E-03 0.005238 0.119E-04 18371.4788
1522 -279.617368 0.101E-03 0.310125 0.921E-03 0.005239 0.120E-04 18379.2364
1523 -279.617367 0.101E-03 0.310111 0.921E-03 0.005238 0.119E-04 18412.1361
1527 -279.617375 0.101E-03 0.310204 0.922E-03 0.005239 0.119E-04 18421.6465
1528 -279.617374 0.101E-03 0.310194 0.921E-03 0.005239 0.119E-04 18435.3190
1536 -279.617372 0.101E-03 0.310180 0.917E-03 0.005239 0.119E-04 18442.7968
1540 -279.617369 0.101E-03 0.310163 0.916E-03 0.005238 0.119E-04 18452.4165
1541 -279.617369 0.101E-03 0.310166 0.916E-03 0.005238 0.119E-04 18454.6222
1542 -279.617368 0.101E-03 0.310160 0.915E-03 0.005238 0.119E-04 18467.1320
1558 -279.617380 0.995E-04 0.310269 0.906E-03 0.005240 0.117E-04 18506.0227
1560 -279.617375 0.995E-04 0.310223 0.905E-03 0.005239 0.117E-04 18510.4296
1568 -279.617378 0.991E-04 0.310259 0.902E-03 0.005239 0.117E-04 18512.6139
1570 -279.617383 0.990E-04 0.310299 0.901E-03 0.005240 0.117E-04 18527.1792
1575 -279.617394 0.990E-04 0.310387 0.901E-03 0.005241 0.117E-04 18532.3091
1577 -279.617392 0.989E-04 0.310381 0.900E-03 0.005241 0.117E-04 18542.7351
1585 -279.617385 0.988E-04 0.310325 0.898E-03 0.005240 0.117E-04 18557.2854
1601 -279.617388 0.983E-04 0.310370 0.894E-03 0.005240 0.116E-04 18558.4446
1604 -279.617384 0.982E-04 0.310330 0.893E-03 0.005240 0.116E-04 18595.4636
1606 -279.617384 0.981E-04 0.310325 0.892E-03 0.005240 0.116E-04 18598.2879
1608 -279.617383 0.980E-04 0.310304 0.891E-03 0.005240 0.116E-04 18599.7676
1609 -279.617383 0.979E-04 0.310300 0.890E-03 0.005240 0.116E-04 18602.5040
1613 -279.617376 0.978E-04 0.310230 0.889E-03 0.005239 0.115E-04 18621.5122
1614 -279.617378 0.977E-04 0.310249 0.888E-03 0.005239 0.115E-04 18625.2008
1620 -279.617371 0.975E-04 0.310184 0.886E-03 0.005239 0.115E-04 18634.7086
1626 -279.617370 0.973E-04 0.310168 0.885E-03 0.005238 0.115E-04 18648.2028
1635 -279.617356 0.970E-04 0.310057 0.881E-03 0.005237 0.114E-04 18659.4835
1642 -279.617363 0.970E-04 0.310138 0.882E-03 0.005237 0.114E-04 18683.9506
1643 -279.617364 0.969E-04 0.310146 0.882E-03 0.005237 0.114E-04 18689.3097
1646 -279.617370 0.969E-04 0.310206 0.882E-03 0.005238 0.114E-04 18691.4177
1650 -279.617369 0.967E-04 0.310191 0.880E-03 0.005238 0.114E-04 18703.1632
1653 -279.617365 0.965E-04 0.310155 0.879E-03 0.005238 0.114E-04 18709.9744
1656 -279.617361 0.965E-04 0.310119 0.878E-03 0.005237 0.114E-04 18712.6754
1660 -279.617360 0.963E-04 0.310100 0.877E-03 0.005237 0.114E-04 18722.7493
1662 -279.617357 0.963E-04 0.310079 0.876E-03 0.005237 0.114E-04 18724.6258
1667 -279.617366 0.962E-04 0.310148 0.876E-03 0.005238 0.113E-04 18740.3229
1684 -279.617360 0.955E-04 0.310087 0.869E-03 0.005237 0.113E-04 18751.3501
1685 -279.617361 0.955E-04 0.310099 0.869E-03 0.005238 0.113E-04 18774.6844
1686 -279.617359 0.955E-04 0.310076 0.869E-03 0.005237 0.113E-04 18778.1268
1687 -279.617362 0.955E-04 0.310106 0.869E-03 0.005238 0.113E-04 18782.8778
1692 -279.617364 0.954E-04 0.310129 0.868E-03 0.005238 0.113E-04 18793.6669
1695 -279.617361 0.953E-04 0.310096 0.868E-03 0.005238 0.112E-04 18799.0830
1696 -279.617360 0.953E-04 0.310086 0.867E-03 0.005237 0.112E-04 18803.9569
1700 -279.617352 0.952E-04 0.310015 0.866E-03 0.005237 0.112E-04 18811.3874
1701 -279.617354 0.952E-04 0.310028 0.866E-03 0.005237 0.112E-04 18813.9344
1710 -279.617342 0.951E-04 0.309908 0.865E-03 0.005235 0.112E-04 18832.4676
1724 -279.617363 0.941E-04 0.310102 0.856E-03 0.005238 0.111E-04 18833.7145
1725 -279.617365 0.940E-04 0.310121 0.856E-03 0.005238 0.111E-04 18864.2690
1726 -279.617366 0.940E-04 0.310123 0.856E-03 0.005238 0.111E-04 18868.8155
1727 -279.617364 0.939E-04 0.310110 0.855E-03 0.005238 0.111E-04 18871.0986
1733 -279.617373 0.937E-04 0.310176 0.854E-03 0.005239 0.111E-04 18883.7869
1736 -279.617369 0.937E-04 0.310142 0.853E-03 0.005239 0.111E-04 18888.7447
1738 -279.617368 0.936E-04 0.310153 0.853E-03 0.005239 0.110E-04 18896.2026
1742 -279.617371 0.935E-04 0.310179 0.852E-03 0.005239 0.110E-04 18903.8890
1754 -279.617368 0.930E-04 0.310159 0.847E-03 0.005239 0.110E-04 18921.7308
1769 -279.617355 0.925E-04 0.310031 0.843E-03 0.005237 0.109E-04 18926.7807
1770 -279.617355 0.925E-04 0.310030 0.842E-03 0.005237 0.109E-04 18954.1756
1771 -279.617356 0.924E-04 0.310036 0.842E-03 0.005237 0.109E-04 18961.8001
1779 -279.617355 0.922E-04 0.310025 0.839E-03 0.005237 0.109E-04 18974.1376
1782 -279.617359 0.922E-04 0.310047 0.839E-03 0.005238 0.109E-04 18976.3536
1786 -279.617358 0.921E-04 0.310043 0.838E-03 0.005238 0.109E-04 18985.7594
1789 -279.617360 0.919E-04 0.310066 0.837E-03 0.005238 0.109E-04 18994.5082
1798 -279.617359 0.916E-04 0.310049 0.834E-03 0.005238 0.108E-04 19019.1391
1814 -279.617350 0.911E-04 0.309961 0.829E-03 0.005237 0.108E-04 19045.2650
1817 -279.617352 0.912E-04 0.309978 0.829E-03 0.005237 0.108E-04 19049.6589
1818 -279.617353 0.911E-04 0.309988 0.829E-03 0.005237 0.108E-04 19058.6901
1824 -279.617349 0.910E-04 0.309954 0.827E-03 0.005237 0.107E-04 19070.8636
1829 -279.617352 0.909E-04 0.309983 0.827E-03 0.005237 0.107E-04 19078.1247
1834 -279.617361 0.908E-04 0.310047 0.825E-03 0.005238 0.107E-04 19088.7758
1848 -279.617375 0.906E-04 0.310154 0.824E-03 0.005240 0.107E-04 19116.1994
1861 -279.617354 0.903E-04 0.309977 0.821E-03 0.005238 0.107E-04 19139.9964
1865 -279.617352 0.902E-04 0.309961 0.820E-03 0.005237 0.107E-04 19154.6446
1875 -279.617346 0.898E-04 0.309896 0.817E-03 0.005237 0.106E-04 19173.9076
1885 -279.617353 0.896E-04 0.309961 0.814E-03 0.005238 0.106E-04 19179.7302
1899 -279.617338 0.894E-04 0.309827 0.812E-03 0.005236 0.106E-04 19204.3198
1912 -279.617332 0.879E-04 0.309783 0.800E-03 0.005235 0.104E-04 19228.9079
1917 -279.617329 0.877E-04 0.309754 0.799E-03 0.005235 0.104E-04 19234.0919
1921 -279.617336 0.876E-04 0.309816 0.798E-03 0.005235 0.103E-04 19244.5746
1929 -279.617351 0.876E-04 0.309957 0.797E-03 0.005237 0.103E-04 19258.4115
1930 -279.617348 0.876E-04 0.309933 0.797E-03 0.005237 0.103E-04 19261.7349
1931 -279.617349 0.875E-04 0.309944 0.797E-03 0.005237 0.103E-04 19272.4284
1950 -279.617339 0.872E-04 0.309850 0.793E-03 0.005236 0.103E-04 19291.6627
1963 -279.617337 0.868E-04 0.309830 0.789E-03 0.005235 0.103E-04 19318.8647
1964 -279.617337 0.867E-04 0.309825 0.789E-03 0.005235 0.102E-04 19325.2073
1974 -279.617336 0.864E-04 0.309825 0.786E-03 0.005235 0.102E-04 19334.9293
1982 -279.617333 0.862E-04 0.309803 0.785E-03 0.005235 0.102E-04 19352.7092
1988 -279.617332 0.861E-04 0.309788 0.784E-03 0.005235 0.102E-04 19359.2524
1990 -279.617331 0.860E-04 0.309769 0.783E-03 0.005235 0.102E-04 19362.9862
2001 -279.617333 0.858E-04 0.309774 0.780E-03 0.005235 0.101E-04 19391.9322
2017 -279.617343 0.854E-04 0.309860 0.777E-03 0.005236 0.101E-04 19409.6484
2018 -279.617342 0.854E-04 0.309852 0.777E-03 0.005236 0.101E-04 19412.2572
2021 -279.617342 0.852E-04 0.309850 0.776E-03 0.005236 0.101E-04 19415.0501
2027 -279.617347 0.850E-04 0.309891 0.774E-03 0.005237 0.100E-04 19434.5562
2038 -279.617349 0.849E-04 0.309880 0.772E-03 0.005237 0.100E-04 19443.1440
2042 -279.617351 0.848E-04 0.309905 0.771E-03 0.005238 0.100E-04 19448.9687
2045 -279.617352 0.847E-04 0.309912 0.770E-03 0.005238 0.100E-04 19453.1812
2059 -279.617360 0.843E-04 0.309948 0.766E-03 0.005239 0.997E-05 19455.0871
2061 -279.617360 0.843E-04 0.309951 0.766E-03 0.005239 0.996E-05 19481.3746
2071 -279.617356 0.840E-04 0.309924 0.764E-03 0.005239 0.994E-05 19496.4322
2073 -279.617358 0.840E-04 0.309930 0.763E-03 0.005239 0.993E-05 19509.4069
2081 -279.617363 0.838E-04 0.310002 0.763E-03 0.005239 0.990E-05 19515.0479
2086 -279.617361 0.837E-04 0.309972 0.762E-03 0.005239 0.989E-05 19521.8591
2091 -279.617358 0.836E-04 0.309947 0.761E-03 0.005239 0.987E-05 19533.8087
2097 -279.617351 0.837E-04 0.309890 0.762E-03 0.005238 0.988E-05 19538.4708
2117 -279.617371 0.824E-04 0.310073 0.753E-03 0.005240 0.970E-05 19541.0450
2118 -279.617370 0.824E-04 0.310068 0.753E-03 0.005240 0.969E-05 19559.2740
2121 -279.617375 0.824E-04 0.310100 0.752E-03 0.005241 0.970E-05 19564.4410
2142 -279.617384 0.819E-04 0.310149 0.748E-03 0.005242 0.965E-05 19580.8104
2147 -279.617384 0.818E-04 0.310148 0.747E-03 0.005242 0.963E-05 19583.1619
2156 -279.617394 0.817E-04 0.310244 0.746E-03 0.005243 0.963E-05 19592.7180
2162 -279.617401 0.816E-04 0.310304 0.745E-03 0.005244 0.962E-05 19603.7068
2189 -279.617401 0.813E-04 0.310308 0.742E-03 0.005244 0.957E-05 19620.9830
2205 -279.617396 0.809E-04 0.310256 0.739E-03 0.005244 0.952E-05 19622.3488
2244 -279.617398 0.802E-04 0.310275 0.732E-03 0.005244 0.946E-05 19647.4937
2269 -279.617384 0.798E-04 0.310176 0.728E-03 0.005242 0.941E-05 19663.2703
2272 -279.617382 0.798E-04 0.310161 0.727E-03 0.005242 0.940E-05 19664.4158
2285 -279.617389 0.794E-04 0.310207 0.724E-03 0.005243 0.937E-05 19665.7424
2286 -279.617390 0.794E-04 0.310222 0.724E-03 0.005243 0.936E-05 19685.6763
2297 -279.617403 0.794E-04 0.310332 0.724E-03 0.005244 0.936E-05 19694.0124
2304 -279.617410 0.793E-04 0.310384 0.723E-03 0.005245 0.934E-05 19699.6669
2324 -279.617420 0.789E-04 0.310469 0.719E-03 0.005246 0.931E-05 19708.0096
2370 -279.617428 0.774E-04 0.310559 0.707E-03 0.005247 0.910E-05 19732.2899
2371 -279.617429 0.773E-04 0.310569 0.707E-03 0.005247 0.909E-05 19773.0433
2463 -279.617440 0.759E-04 0.310663 0.694E-03 0.005249 0.891E-05 19778.2197
2481 -279.617443 0.756E-04 0.310700 0.691E-03 0.005249 0.888E-05 19779.2776
2486 -279.617449 0.755E-04 0.310750 0.691E-03 0.005249 0.887E-05 19781.1447
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
5.249066995379376E-003
-------
.. >>>>> [ RES MEM : 15.626400 GB ] [ VIRT MEM : 27.518402 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 199756.730815 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 20971470
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 15.626411 GB ] [ VIRT MEM : 27.518402 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 199757.263580 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 20971470
* pt2_n_tasks_max 870
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9564626236022435
Summary at N_det = 20971520
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -279.57806081
# PT2 -0.03938589 0.00007535
# rPT2 -0.03918023 0.00007496
#
# E+PT2 -279.61744669 0.00007535
# E+rPT2 -279.61724103 0.00007496
# ============ =============================
N_det = 20971520
N_states = 1
* State 1
< S^2 > = 2.917858321338894E-003
E = -279.578060807311
Variance = 0.310738010838916 +/- 6.894047377590461E-004
PT norm = 7.245044510131995E-002 +/- 6.107212928008558E-005
PT2 = -3.938588694825716E-002 +/- 7.534986129870208E-005
rPT2 = -3.918022731021167E-002 +/- 7.495641008045663E-005
E+PT2 = -279.617446694259 +/- 7.534986129870208E-005
E+rPT2 = -279.617241034621 +/- 7.495641008045663E-005
-----
Energy components
=================
State 1
---------
Vnn = 212.107726414916
Ven = -1076.49058928118
Vee = 305.462785570759
Vecp = 0.000000000000000E+000
T = 279.342016488198
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0458 -279.63431083
-0.0531 -279.63510803
-0.0611 -279.63509002
-0.0703 -279.63454880
-0.0803 -279.63400678
-0.0915 -279.63350842
-0.1039 -279.63302236
=========== ===================
* Number of unique alpha determinants 1789711
* Number of unique beta determinants 1790197
.. >>>>> [ RES MEM : 22.385044 GB ] [ VIRT MEM : 33.503609 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 200790.039914 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) 68.14676951617002
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -279.5780608073 0.002918 0.122E-02
1 -279.5863351667 0.002467 0.973E-04
2 -279.5865084280 0.002490 0.903E-05
3 -279.5865338318 0.002510 0.134E-05
4 -279.5865396084 0.002511 0.360E-06
5 -279.5865410810 0.002506 0.835E-07
6 -279.5865414322 0.002504 0.217E-07
7 -279.5865415244 0.002503 0.592E-08
8 -279.5865415503 0.002503 0.184E-08
9 -279.5865415579 0.002503 0.543E-09
10 -279.5865415603 0.002503 0.175E-09
11 -279.5865415611 0.002502 0.503E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 68.052040 GB ] [ VIRT MEM : 84.815834 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 211128.227469 s ] [ CPU TIME: ************** s ] <<<<< ..
.. >>>>> [ RES MEM : 22.114552 GB ] [ VIRT MEM : 33.250874 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 211132.722320 s ] [ CPU TIME: ************** s ] <<<<< ..
* Energy of state 1 -279.5865415610721
* S^2 of state 1 0.2502449180749990E-02
* Saved determinants 41943040
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 22.082851 GB ] [ VIRT MEM : 33.190617 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 211459.637454 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41942929
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 23.096134 GB ] [ VIRT MEM : 33.977596 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 211484.518473 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41942929
* pt2_n_tasks_max 870
* PT2 Energy denominator -279.5865415610721
.. >>>>> [ RES MEM : 29.409691 GB ] [ VIRT MEM : 40.214886 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 211515.565038 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41942929
* Number of comb teeth 100
.. >>>>> [ RES MEM : 29.409691 GB ] [ VIRT MEM : 40.214886 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 211516.473170 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41942929
* pt2_n_tasks_max 870
* Number of tasks 42715047
* Number of fragmented tasks 14420
* Number of threads for PT2 128
* Memory (Gb) 55.81548301812261
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -279.622972 0.266E-02 0.298359 0.209E-01 0.004689 0.375E-03 4425.1825
4 -279.621484 0.242E-02 0.283459 0.216E-01 0.004531 0.305E-03 5174.5537
5 -279.622303 0.203E-02 0.293224 0.194E-01 0.004597 0.241E-03 5818.8958
6 -279.622083 0.165E-02 0.292036 0.156E-01 0.004562 0.198E-03 6506.6855
7 -279.622002 0.138E-02 0.292129 0.131E-01 0.004539 0.167E-03 6956.4889
8 -279.621762 0.121E-02 0.289607 0.115E-01 0.004513 0.146E-03 7602.3013
9 -279.621653 0.107E-02 0.288188 0.102E-01 0.004504 0.129E-03 8204.3588
10 -279.621541 0.962E-03 0.286113 0.938E-02 0.004505 0.115E-03 8365.4309
11 -279.621463 0.872E-03 0.285701 0.847E-02 0.004491 0.104E-03 8496.3513
12 -279.622327 0.119E-02 0.292735 0.105E-01 0.004598 0.145E-03 8855.3984
13 -279.622038 0.113E-02 0.289848 0.101E-01 0.004569 0.137E-03 8932.1200
14 -279.622119 0.105E-02 0.291368 0.948E-02 0.004570 0.127E-03 9278.6726
15 -279.621659 0.108E-02 0.287587 0.962E-02 0.004510 0.133E-03 9569.0179
17 -279.621687 0.954E-03 0.287721 0.856E-02 0.004514 0.116E-03 9669.4860
18 -279.621692 0.898E-03 0.287529 0.806E-02 0.004518 0.109E-03 9844.5757
19 -279.621539 0.863E-03 0.286132 0.776E-02 0.004501 0.105E-03 10314.3586
20 -279.621370 0.836E-03 0.284697 0.750E-02 0.004481 0.101E-03 10684.7998
21 -279.621346 0.795E-03 0.284450 0.713E-02 0.004479 0.964E-04 10730.4397
22 -279.621004 0.832E-03 0.281138 0.757E-02 0.004442 0.987E-04 10875.4982
23 -279.620935 0.798E-03 0.280040 0.732E-02 0.004441 0.943E-04 10949.9005
24 -279.620540 0.862E-03 0.276643 0.781E-02 0.004393 0.102E-03 11104.9667
25 -279.620894 0.901E-03 0.279834 0.815E-02 0.004434 0.106E-03 11239.9886
26 -279.621022 0.874E-03 0.280979 0.791E-02 0.004449 0.103E-03 11266.5386
27 -279.620836 0.862E-03 0.279089 0.786E-02 0.004431 0.101E-03 11693.5765
28 -279.620840 0.830E-03 0.279345 0.758E-02 0.004430 0.969E-04 12036.3841
29 -279.620710 0.812E-03 0.278167 0.741E-02 0.004414 0.946E-04 12290.4531
30 -279.620763 0.787E-03 0.278608 0.718E-02 0.004421 0.917E-04 12594.8677
31 -279.620960 0.788E-03 0.279968 0.710E-02 0.004448 0.929E-04 12665.2007
32 -279.620799 0.780E-03 0.278780 0.697E-02 0.004426 0.925E-04 12929.2536
33 -279.620790 0.756E-03 0.278848 0.676E-02 0.004423 0.897E-04 13031.7818
34 -279.620672 0.744E-03 0.278044 0.662E-02 0.004406 0.887E-04 13296.6877
35 -279.620456 0.754E-03 0.276049 0.673E-02 0.004382 0.895E-04 13430.3083
36 -279.620486 0.733E-03 0.276215 0.655E-02 0.004386 0.870E-04 13463.7742
37 -279.620490 0.713E-03 0.276432 0.637E-02 0.004386 0.846E-04 13557.6427
38 -279.620402 0.699E-03 0.275466 0.627E-02 0.004378 0.826E-04 13620.7124
39 -279.620411 0.680E-03 0.275596 0.611E-02 0.004379 0.804E-04 13786.0552
40 -279.620310 0.671E-03 0.274563 0.604E-02 0.004369 0.790E-04 13869.4581
41 -279.620307 0.654E-03 0.274450 0.589E-02 0.004370 0.771E-04 14106.3830
42 -279.620620 0.711E-03 0.277376 0.645E-02 0.004405 0.828E-04 14246.8282
43 -279.620561 0.697E-03 0.277025 0.631E-02 0.004395 0.813E-04 14496.0997
44 -279.620459 0.688E-03 0.276460 0.619E-02 0.004380 0.810E-04 14554.5281
45 -279.620342 0.682E-03 0.275330 0.616E-02 0.004367 0.801E-04 14656.5528
46 -279.620267 0.672E-03 0.274562 0.607E-02 0.004360 0.787E-04 14688.7874
47 -279.620215 0.659E-03 0.274040 0.596E-02 0.004354 0.772E-04 14896.2518
48 -279.620214 0.644E-03 0.274038 0.582E-02 0.004353 0.755E-04 14960.8021
49 -279.620276 0.634E-03 0.274238 0.571E-02 0.004366 0.751E-04 15041.6581
50 -279.620336 0.624E-03 0.274555 0.560E-02 0.004376 0.742E-04 15198.3439
51 -279.620260 0.616E-03 0.273848 0.553E-02 0.004367 0.734E-04 15250.1241
52 -279.620311 0.606E-03 0.274413 0.545E-02 0.004372 0.722E-04 15348.8261
53 -279.620272 0.596E-03 0.273989 0.536E-02 0.004368 0.709E-04 15410.3495
54 -279.620238 0.586E-03 0.273805 0.526E-02 0.004362 0.698E-04 15524.2135
55 -279.620272 0.577E-03 0.273967 0.517E-02 0.004368 0.688E-04 15623.8884
58 -279.620131 0.557E-03 0.272667 0.499E-02 0.004353 0.664E-04 15704.9867
60 -279.620154 0.538E-03 0.273029 0.484E-02 0.004353 0.641E-04 15769.4905
61 -279.620127 0.530E-03 0.273045 0.476E-02 0.004347 0.634E-04 15801.3512
62 -279.620073 0.523E-03 0.272677 0.469E-02 0.004339 0.626E-04 15881.8922
63 -279.619995 0.521E-03 0.271977 0.467E-02 0.004330 0.622E-04 15951.2285
64 -279.620086 0.521E-03 0.272760 0.466E-02 0.004341 0.622E-04 15967.4802
65 -279.620213 0.528E-03 0.273753 0.469E-02 0.004357 0.633E-04 15978.3721
67 -279.620151 0.519E-03 0.273234 0.463E-02 0.004350 0.620E-04 16043.0316
68 -279.620085 0.516E-03 0.272590 0.462E-02 0.004343 0.615E-04 16097.1596
69 -279.620056 0.510E-03 0.272228 0.457E-02 0.004341 0.606E-04 16157.4494
71 -279.620074 0.496E-03 0.272340 0.445E-02 0.004343 0.590E-04 16272.3884
72 -279.620071 0.489E-03 0.272250 0.439E-02 0.004344 0.582E-04 16287.6053
73 -279.620165 0.492E-03 0.272989 0.439E-02 0.004357 0.587E-04 16330.8770
74 -279.620178 0.484E-03 0.273044 0.432E-02 0.004359 0.578E-04 16412.1395
75 -279.620076 0.489E-03 0.272158 0.436E-02 0.004347 0.584E-04 16448.3718
76 -279.620102 0.483E-03 0.272233 0.430E-02 0.004352 0.579E-04 16499.0085
77 -279.620096 0.477E-03 0.272204 0.424E-02 0.004351 0.571E-04 16578.2960
78 -279.620006 0.479E-03 0.271431 0.426E-02 0.004340 0.574E-04 16647.8164
79 -279.619933 0.479E-03 0.270751 0.426E-02 0.004332 0.573E-04 16669.3047
80 -279.619913 0.473E-03 0.270579 0.421E-02 0.004330 0.566E-04 16682.7823
81 -279.619858 0.470E-03 0.270162 0.418E-02 0.004323 0.564E-04 16763.8180
82 -279.619918 0.468E-03 0.270644 0.416E-02 0.004330 0.562E-04 16831.0575
83 -279.619961 0.465E-03 0.270992 0.412E-02 0.004335 0.557E-04 16847.4258
84 -279.619952 0.459E-03 0.270829 0.407E-02 0.004335 0.550E-04 16857.0947
85 -279.619904 0.456E-03 0.270440 0.404E-02 0.004329 0.547E-04 16942.5600
86 -279.619950 0.453E-03 0.270885 0.402E-02 0.004335 0.543E-04 17021.8126
87 -279.619988 0.449E-03 0.271314 0.400E-02 0.004337 0.538E-04 17034.0580
88 -279.619960 0.446E-03 0.271048 0.397E-02 0.004334 0.532E-04 17098.1120
89 -279.619930 0.442E-03 0.270783 0.393E-02 0.004330 0.528E-04 17148.1414
90 -279.619900 0.438E-03 0.270472 0.390E-02 0.004328 0.522E-04 17160.4982
91 -279.619872 0.434E-03 0.270251 0.386E-02 0.004324 0.518E-04 17209.3051
92 -279.619871 0.429E-03 0.270288 0.382E-02 0.004323 0.512E-04 17299.3273
93 -279.619907 0.426E-03 0.270609 0.379E-02 0.004328 0.508E-04 17352.8520
94 -279.619801 0.434E-03 0.269658 0.387E-02 0.004316 0.516E-04 17364.4876
95 -279.619817 0.430E-03 0.269732 0.383E-02 0.004318 0.512E-04 17382.5386
96 -279.619832 0.425E-03 0.269840 0.379E-02 0.004320 0.507E-04 17447.2607
97 -279.619831 0.421E-03 0.269802 0.375E-02 0.004320 0.501E-04 17526.5667
98 -279.619870 0.419E-03 0.270073 0.372E-02 0.004326 0.499E-04 17553.8310
101 -279.619863 0.413E-03 0.269993 0.364E-02 0.004326 0.497E-04 17624.2857
103 -279.619933 0.408E-03 0.270713 0.360E-02 0.004333 0.490E-04 17704.7458
104 -279.619965 0.405E-03 0.271100 0.359E-02 0.004335 0.486E-04 17735.0180
105 -279.620013 0.404E-03 0.271476 0.358E-02 0.004341 0.485E-04 17848.4861
106 -279.619993 0.401E-03 0.271285 0.355E-02 0.004339 0.481E-04 17855.1181
107 -279.619997 0.397E-03 0.271306 0.351E-02 0.004339 0.476E-04 17885.6386
109 -279.619948 0.394E-03 0.270867 0.349E-02 0.004334 0.472E-04 17901.7139
110 -279.619978 0.392E-03 0.271037 0.347E-02 0.004339 0.470E-04 17976.1948
111 -279.620009 0.389E-03 0.271245 0.344E-02 0.004343 0.468E-04 18038.9151
112 -279.619966 0.388E-03 0.270915 0.343E-02 0.004338 0.467E-04 18071.4046
113 -279.620010 0.387E-03 0.271401 0.343E-02 0.004342 0.465E-04 18081.4627
114 -279.619979 0.385E-03 0.271038 0.342E-02 0.004339 0.461E-04 18196.0714
115 -279.619975 0.382E-03 0.271008 0.339E-02 0.004339 0.457E-04 18235.6796
116 -279.619940 0.380E-03 0.270769 0.337E-02 0.004334 0.456E-04 18245.4976
117 -279.619923 0.377E-03 0.270642 0.334E-02 0.004332 0.453E-04 18251.9009
119 -279.619954 0.371E-03 0.271003 0.329E-02 0.004334 0.446E-04 18256.0751
120 -279.619955 0.368E-03 0.270934 0.327E-02 0.004335 0.442E-04 18394.0074
122 -279.620024 0.372E-03 0.271415 0.329E-02 0.004344 0.448E-04 18427.9186
123 -279.620024 0.369E-03 0.271340 0.326E-02 0.004346 0.444E-04 18506.0625
124 -279.620034 0.366E-03 0.271313 0.324E-02 0.004348 0.441E-04 18602.2467
125 -279.620043 0.363E-03 0.271323 0.321E-02 0.004350 0.438E-04 18617.6785
126 -279.620031 0.360E-03 0.271258 0.319E-02 0.004348 0.435E-04 18730.6646
127 -279.620098 0.364E-03 0.271825 0.321E-02 0.004356 0.439E-04 18767.3394
128 -279.620117 0.361E-03 0.271976 0.319E-02 0.004359 0.436E-04 18777.1623
131 -279.620222 0.374E-03 0.273077 0.333E-02 0.004369 0.447E-04 18889.4909
132 -279.620220 0.371E-03 0.273117 0.330E-02 0.004367 0.443E-04 18906.1255
133 -279.620200 0.368E-03 0.272978 0.328E-02 0.004365 0.441E-04 18918.7096
134 -279.620163 0.368E-03 0.272662 0.327E-02 0.004360 0.440E-04 18952.0205
136 -279.620168 0.364E-03 0.272749 0.324E-02 0.004360 0.436E-04 19053.7829
137 -279.620194 0.362E-03 0.273073 0.323E-02 0.004362 0.433E-04 19125.7838
139 -279.620157 0.358E-03 0.272720 0.319E-02 0.004358 0.428E-04 19208.6147
141 -279.620122 0.354E-03 0.272392 0.316E-02 0.004354 0.423E-04 19237.6044
142 -279.620137 0.352E-03 0.272583 0.314E-02 0.004355 0.420E-04 19302.1024
143 -279.620138 0.349E-03 0.272565 0.312E-02 0.004355 0.417E-04 19315.6035
144 -279.620083 0.351E-03 0.272015 0.314E-02 0.004350 0.418E-04 19401.4063
145 -279.620064 0.349E-03 0.271802 0.313E-02 0.004348 0.415E-04 19417.0877
146 -279.620076 0.347E-03 0.271992 0.311E-02 0.004348 0.412E-04 19455.1877
147 -279.620082 0.345E-03 0.272011 0.309E-02 0.004349 0.410E-04 19476.1636
148 -279.620079 0.342E-03 0.272007 0.307E-02 0.004349 0.407E-04 19558.7934
149 -279.620077 0.340E-03 0.272034 0.305E-02 0.004348 0.405E-04 19610.4741
150 -279.620074 0.338E-03 0.272074 0.303E-02 0.004347 0.402E-04 19619.9352
151 -279.620100 0.337E-03 0.272255 0.302E-02 0.004350 0.401E-04 19652.6766
152 -279.620125 0.335E-03 0.272559 0.301E-02 0.004352 0.399E-04 19738.1705
153 -279.620096 0.334E-03 0.272278 0.300E-02 0.004349 0.398E-04 19792.1137
154 -279.620102 0.332E-03 0.272338 0.299E-02 0.004350 0.395E-04 19826.6956
155 -279.620098 0.330E-03 0.272290 0.297E-02 0.004349 0.393E-04 19929.2052
156 -279.620078 0.329E-03 0.272061 0.296E-02 0.004348 0.391E-04 19966.9262
157 -279.620067 0.327E-03 0.271986 0.294E-02 0.004346 0.389E-04 20005.8070
159 -279.620014 0.325E-03 0.271557 0.292E-02 0.004339 0.387E-04 20116.0409
160 -279.620013 0.323E-03 0.271553 0.291E-02 0.004339 0.384E-04 20151.9015
161 -279.620026 0.321E-03 0.271644 0.289E-02 0.004341 0.382E-04 20158.5919
162 -279.620034 0.320E-03 0.271689 0.287E-02 0.004342 0.380E-04 20181.7372
163 -279.620020 0.318E-03 0.271562 0.286E-02 0.004340 0.378E-04 20269.8868
165 -279.620086 0.320E-03 0.272265 0.289E-02 0.004346 0.379E-04 20332.8598
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1546 -279.620065 0.990E-04 0.272369 0.916E-03 0.004340 0.115E-04 37635.7129
1547 -279.620065 0.989E-04 0.272381 0.915E-03 0.004340 0.115E-04 37718.4892
1584 -279.620043 0.975E-04 0.272184 0.902E-03 0.004337 0.113E-04 37725.1203
1586 -279.620047 0.975E-04 0.272229 0.902E-03 0.004337 0.113E-04 37726.8638
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
4.337636747297577E-003
-------
.. >>>>> [ RES MEM : 27.589806 GB ] [ VIRT MEM : 40.312069 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 249409.019340 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41942929
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 27.589817 GB ] [ VIRT MEM : 40.312069 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 249409.996302 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41942929
* pt2_n_tasks_max 870
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9630366496704690
Summary at N_det = 41943040
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -279.58654156
# PT2 -0.03350727 0.00009744
# rPT2 -0.03336256 0.00009702
#
# E+PT2 -279.62004883 0.00009744
# E+rPT2 -279.61990412 0.00009702
# ============ =============================
N_det = 41943040
N_states = 1
* State 1
< S^2 > = 2.502449180749990E-003
E = -279.586541561072
Variance = 0.272242312430595 +/- 9.014427371146875E-004
PT norm = 6.586073752470115E-002 +/- 8.590605430465666E-005
PT2 = -3.350727004172710E-002 +/- 9.744310843663853E-005
rPT2 = -3.336255539546000E-002 +/- 9.702226111153523E-005
E+PT2 = -279.620048831114 +/- 9.744310843663853E-005
E+rPT2 = -279.619904116468 +/- 9.702226111153523E-005
-----
Energy components
=================
State 1
---------
Vnn = 212.107726414916
Ven = -1076.49743997459
Vee = 305.442610634972
Vecp = 0.000000000000000E+000
T = 279.360561363635
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0392 -279.63517607
-0.0458 -279.63474995
-0.0531 -279.63505007
-0.0611 -279.63505649
-0.0703 -279.63468851
-0.0803 -279.63425876
-0.0915 -279.63382784
=========== ===================
Wall time: 69:19:31
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