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Ec/output/pyridine.locfci.out

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Added outputs in output
2021-06-21 14:01:29 +02:00
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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 pyridine
as a single-node job before re-submitting the current job.
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Date: 17/05/2021 24:10:01
===============
Quantum Package
===============
Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2
Git Date : Fri Apr 23 23:57:13 2021 +0200
Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e
EZFIO Dir : pyridine
Task server running : tcp://10.131.6.32:41279
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.012859 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.000254 s ] [ CPU TIME: 0.030717 s ] <<<<< ..
* mo_num 109
MO map initialized: 17973010
.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.016346 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.055364 s ] [ CPU TIME: 0.694237 s ] <<<<< ..
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.016636 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.067505 s ] [ CPU TIME: 2.232731 s ] <<<<< ..
* N_int 2
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.016636 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.075577 s ] [ CPU TIME: 3.258648 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.016636 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.084321 s ] [ CPU TIME: 4.368848 s ] <<<<< ..
AO map initialized : 22247785
Providing the AO integrals
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.016888 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.088647 s ] [ CPU TIME: 4.911952 s ] <<<<< ..
.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.016888 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.089415 s ] [ CPU TIME: 5.010000 s ] <<<<< ..
.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.016888 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.090147 s ] [ CPU TIME: 5.101641 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.017002 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.094681 s ] [ CPU TIME: 5.618432 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.017048 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.098080 s ] [ CPU TIME: 6.022867 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.017067 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.102017 s ] [ CPU TIME: 6.474547 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.017067 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.103179 s ] [ CPU TIME: 6.621555 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.017273 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.106421 s ] [ CPU TIME: 7.026989 s ] <<<<< ..
.. >>>>> [ IO READ: is_periodic ] <<<<< ..
.. >>>>> [ RES MEM : 0.019753 GB ] [ VIRT MEM : 8.769909 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.178040 s ] [ CPU TIME: 12.275094 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019753 GB ] [ VIRT MEM : 8.769909 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.180583 s ] [ CPU TIME: 12.601606 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.020000 GB ] [ VIRT MEM : 8.769909 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.183938 s ] [ CPU TIME: 13.029039 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.020012 GB ] [ VIRT MEM : 8.769909 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.186983 s ] [ CPU TIME: 13.416333 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.020027 GB ] [ VIRT MEM : 8.769909 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.190007 s ] [ CPU TIME: 13.801084 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 0.000000 -1.409999
C 6.000000 0.000000 1.193268 -0.698884
C 6.000000 0.000000 -1.193268 -0.698884
C 6.000000 0.000000 1.139840 0.691474
C 6.000000 0.000000 -1.139840 0.691474
N 7.000000 0.000000 0.000000 1.390566
H 1.000000 0.000000 0.000000 -2.490528
H 1.000000 0.000000 2.147235 -1.204542
H 1.000000 0.000000 -2.147235 -1.204542
H 1.000000 0.000000 2.053520 1.271833
H 1.000000 0.000000 -2.053520 1.271833
================ ============ ============ ============ ============
Minimal interatomic distance found: 1.0797 Angstrom
Sorting the map
AO integrals provided:
Size of AO map : 137.946691513062 MB
Number of AO integrals : 11682772
cpu time : 363.657431000000 s
wall time : 3.38239598274231 s ( x 107.514741873943 )
AO -> MO integrals transformation
---------------------------------
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.180721 GB ] [ VIRT MEM : 8.973686 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.468296 s ] [ CPU TIME: 368.078841 s ] <<<<< ..
Read mo_coef
Buffers : 44.88361 MB / core
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 1.299217 GB ] [ VIRT MEM : 12.869564 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.625537 s ] [ CPU TIME: 385.041813 s ] <<<<< ..
.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 1.299217 GB ] [ VIRT MEM : 12.869564 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.633665 s ] [ CPU TIME: 386.077357 s ] <<<<< ..
70.43478 % in 3.24143910408020 s 146.305351257324 MB
Molecular integrals provided:
Size of MO map 146.404953002930 MB
Number of MO integrals: 9451338
cpu time : 393.066327000000 s
wall time : 3.72187185287476 s ( x 105.609849704094 )
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 0.497978 GB ] [ VIRT MEM : 9.406906 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.190948 s ] [ CPU TIME: 761.382390 s ] <<<<< ..
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.498047 GB ] [ VIRT MEM : 9.406906 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.192436 s ] [ CPU TIME: 761.571844 s ] <<<<< ..
* mo_label Natural
* Number of determinants 1
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.498047 GB ] [ VIRT MEM : 9.406906 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.203699 s ] [ CPU TIME: 763.003254 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.498047 GB ] [ VIRT MEM : 9.406906 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.209212 s ] [ CPU TIME: 763.701299 s ] <<<<< ..
* Dimension of the psi arrays 100000
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.501007 GB ] [ VIRT MEM : 9.409893 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.212963 s ] [ CPU TIME: 764.183273 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 0.501751 GB ] [ VIRT MEM : 9.413803 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.215365 s ] [ CPU TIME: 764.489526 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 0.501751 GB ] [ VIRT MEM : 9.413803 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.216295 s ] [ CPU TIME: 764.607230 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 1.665119 GB ] [ VIRT MEM : 11.542717 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.472218 s ] [ CPU TIME: 796.437261 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 1.665119 GB ] [ VIRT MEM : 11.542717 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.472952 s ] [ CPU TIME: 796.519854 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.665119 GB ] [ VIRT MEM : 11.542717 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.483035 s ] [ CPU TIME: 797.608995 s ] <<<<< ..
.. >>>>> [ IO READ: restore_symm ] <<<<< ..
.. >>>>> [ RES MEM : 1.674320 GB ] [ VIRT MEM : 11.602825 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.606984 s ] [ CPU TIME: 813.182798 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.674461 GB ] [ VIRT MEM : 11.602825 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.685343 s ] [ CPU TIME: 823.214534 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.674461 GB ] [ VIRT MEM : 11.602825 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.686438 s ] [ CPU TIME: 823.354007 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 1.675850 GB ] [ VIRT MEM : 11.602825 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.767166 s ] [ CPU TIME: 833.684600 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 1.675850 GB ] [ VIRT MEM : 11.602825 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.777931 s ] [ CPU TIME: 835.053233 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.675850 GB ] [ VIRT MEM : 11.602825 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.778211 s ] [ CPU TIME: 835.089371 s ] <<<<< ..
* Nuclear repulsion energy 206.5219775698413
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 1.675850 GB ] [ VIRT MEM : 11.602825 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.793449 s ] [ CPU TIME: 837.024570 s ] <<<<< ..
.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< ..
.. >>>>> [ RES MEM : 1.681190 GB ] [ VIRT MEM : 11.605812 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.853309 s ] [ CPU TIME: 844.629392 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.681469 GB ] [ VIRT MEM : 11.605946 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.920975 s ] [ CPU TIME: 853.211947 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.681469 GB ] [ VIRT MEM : 11.608932 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.932417 s ] [ CPU TIME: 854.666195 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 1.681469 GB ] [ VIRT MEM : 11.608932 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.936540 s ] [ CPU TIME: 855.190313 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.681469 GB ] [ VIRT MEM : 11.608932 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.940342 s ] [ CPU TIME: 855.672740 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.681469 GB ] [ VIRT MEM : 11.608932 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.952375 s ] [ CPU TIME: 857.201961 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.681469 GB ] [ VIRT MEM : 11.608932 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.956344 s ] [ CPU TIME: 857.706263 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.681469 GB ] [ VIRT MEM : 11.608932 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.975422 s ] [ CPU TIME: 860.129484 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 1.681469 GB ] [ VIRT MEM : 11.608932 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.976147 s ] [ CPU TIME: 860.220081 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 1.681469 GB ] [ VIRT MEM : 11.608932 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.007388 s ] [ CPU TIME: 864.189079 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 1.681469 GB ] [ VIRT MEM : 11.608932 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.008092 s ] [ CPU TIME: 864.278891 s ] <<<<< ..
* Target maximum memory (GB) 250
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.726372 GB ] [ VIRT MEM : 11.691044 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.019421 s ] [ CPU TIME: 865.625584 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.726372 GB ] [ VIRT MEM : 11.691044 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.037897 s ] [ CPU TIME: 867.972125 s ] <<<<< ..
* Energy of state 1 -246.7129128322286
* S^2 of state 1 0.000000000000000
* Saved determinants 1
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.726532 GB ] [ VIRT MEM : 11.691231 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.193304 s ] [ CPU TIME: 887.716143 s ] <<<<< ..
* Number of generators 1
* Number of comb teeth 1
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 1.726532 GB ] [ VIRT MEM : 11.691231 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.193951 s ] [ CPU TIME: 887.800563 s ] <<<<< ..
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 1.726532 GB ] [ VIRT MEM : 11.691235 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.194747 s ] [ CPU TIME: 887.900752 s ] <<<<< ..
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 1.726532 GB ] [ VIRT MEM : 11.691235 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.195564 s ] [ CPU TIME: 888.004425 s ] <<<<< ..
* Number of unique beta determinants 1
* Number of unique alpha determinants 1
.. >>>>> [ RES MEM : 1.726532 GB ] [ VIRT MEM : 11.691235 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.196216 s ] [ CPU TIME: 888.087385 s ] <<<<< ..
* Number of selectors 1
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
.. >>>>> [ RES MEM : 1.726749 GB ] [ VIRT MEM : 11.691326 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.197166 s ] [ CPU TIME: 888.208115 s ] <<<<< ..
* Number of core MOs 6
* pt2_n_tasks_max 1
* PT2 Energy denominator -246.7129128322286
* Estimated memory/thread (Gb) 0.1490116119384766E-06
* Number of active MOs 103
Active MOs:
7 8 9 10 11 12
13 14 15 16 17 18
19 20 21 22 23 24
25 26 27 28 29 30
31 32 33 34 35 36
37 38 39 40 41 42
43 44 45 46 47 48
49 50 51 52 53 54
55 56 57 58 59 60
61 62 63 64 65 66
67 68 69 70 71 72
73 74 75 76 77 78
79 80 81 82 83 84
85 86 87 88 89 90
91 92 93 94 95 96
97 98 99 100 101 102
103 104 105 106 107 108
109
* Number of virtual MOs 0
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 1.733116 GB ] [ VIRT MEM : 11.691833 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.296246 s ] [ CPU TIME: 898.998107 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.733414 GB ] [ VIRT MEM : 11.691833 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.462088 s ] [ CPU TIME: 914.290153 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.733414 GB ] [ VIRT MEM : 11.691833 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.462596 s ] [ CPU TIME: 914.290405 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.733414 GB ] [ VIRT MEM : 11.691833 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.463100 s ] [ CPU TIME: 914.290642 s ] <<<<< ..
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.733414 GB ] [ VIRT MEM : 11.691833 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.463578 s ] [ CPU TIME: 914.290865 s ] <<<<< ..
Overlap of perturbed states:
0.202791111736346
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio -0.3844461202319193E-02
Summary at N_det = 1
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -246.71291283
# PT2 -0.71351891 0.00000000
# rPT2 -0.59321931 0.00000000
#
# E+PT2 -247.42643174 0.00000000
# E+rPT2 -247.30613214 0.00000000
# ============ =============================
N_det = 1
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -246.712912832229
Variance = 2.60689807022631 +/- 0.000000000000000E+000
PT norm = 0.450323341318598 +/- 0.000000000000000E+000
PT2 = -0.713518912733930 +/- 0.000000000000000E+000
rPT2 = -0.593219309464214 +/- 0.000000000000000E+000
E+PT2 = -247.426431744963 +/- 0.000000000000000E+000
E+rPT2 = -247.306132141693 +/- 0.000000000000000E+000
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.733704 GB ] [ VIRT MEM : 11.691833 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.830899 s ] [ CPU TIME: 914.661094 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 = 206.521977569841
Ven = -988.649464617837
Vee = 288.756072579202
Vecp = 0.000000000000000E+000
T = 246.658501636565
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.747009 GB ] [ VIRT MEM : 11.738754 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.900446 s ] [ CPU TIME: 923.358449 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.747013 GB ] [ VIRT MEM : 11.738754 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.904505 s ] [ CPU TIME: 923.871713 s ] <<<<< ..
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.747013 GB ] [ VIRT MEM : 11.738754 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.914933 s ] [ CPU TIME: 925.190125 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 1.747013 GB ] [ VIRT MEM : 11.738754 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.026807 s ] [ CPU TIME: 939.379081 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.748169 GB ] [ VIRT MEM : 11.738754 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.056039 s ] [ CPU TIME: 943.094184 s ] <<<<< ..
* Energy of state 1 -246.7441160041537
* S^2 of state 1 0.000000000000000
* Saved determinants 5
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.748398 GB ] [ VIRT MEM : 11.738754 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.230797 s ] [ CPU TIME: 965.297966 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 : 1.748398 GB ] [ VIRT MEM : 11.738754 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.231565 s ] [ CPU TIME: 965.396256 s ] <<<<< ..
* Number of selectors 5
* pt2_n_tasks_max 1
* PT2 Energy denominator -246.7441160041537
* Estimated memory/thread (Gb) 0.7450580596923828E-06
Overlap of perturbed states:
0.188420854382355
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.4862072682201622E-01
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -246.74411600
# PT2 -0.67277588 0.00000000
# rPT2 -0.56610912 0.00000000
#
# E+PT2 -247.41689188 0.00000000
# E+rPT2 -247.31022512 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -246.744116004154
Variance = 2.50086596345313 +/- 0.000000000000000E+000
PT norm = 0.434074710599864 +/- 0.000000000000000E+000
PT2 = -0.672775880504152 +/- 0.000000000000000E+000
rPT2 = -0.566109117004520 +/- 0.000000000000000E+000
E+PT2 = -247.416891884658 +/- 0.000000000000000E+000
E+rPT2 = -247.310225121158 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 206.521977569841
Ven = -988.693915730634
Vee = 288.711829644957
Vecp = 0.000000000000000E+000
T = 246.715992511682
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5932 -247.39569382
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.760685 GB ] [ VIRT MEM : 11.741024 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.750703 s ] [ CPU TIME: 1001.082226 s ] <<<<< ..
* Energy of state 1 -246.7783861819077
* S^2 of state 1 0.000000000000000
* Saved determinants 10
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.760769 GB ] [ VIRT MEM : 11.741024 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.943454 s ] [ CPU TIME: 1025.567277 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 : 1.760769 GB ] [ VIRT MEM : 11.741024 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.943881 s ] [ CPU TIME: 1025.624287 s ] <<<<< ..
* Number of selectors 10
* pt2_n_tasks_max 1
* PT2 Energy denominator -246.7783861819077
* Estimated memory/thread (Gb) 0.1490116119384766E-05
Overlap of perturbed states:
0.175802735253466
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.1048674816059735
Summary at N_det = 10
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -246.77838618
# PT2 -0.63431967 0.00000000
# rPT2 -0.53947797 0.00000000
#
# E+PT2 -247.41270585 0.00000000
# E+rPT2 -247.31786415 0.00000000
# ============ =============================
N_det = 10
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -246.778386181908
Variance = 2.39030295294001 +/- 0.000000000000000E+000
PT norm = 0.419288367658186 +/- 0.000000000000000E+000
PT2 = -0.634319667798005 +/- 0.000000000000000E+000
rPT2 = -0.539477965801181 +/- 0.000000000000000E+000
E+PT2 = -247.412705849706 +/- 0.000000000000000E+000
E+rPT2 = -247.317864147709 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 206.521977569841
Ven = -988.737353002344
Vee = 288.665255874295
Vecp = 0.000000000000000E+000
T = 246.771733376300
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5661 -247.47261099
-0.5932 -247.43491218
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.761513 GB ] [ VIRT MEM : 11.741024 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.551664 s ] [ CPU TIME: 1077.409978 s ] <<<<< ..
* Energy of state 1 -246.8068507494758
* S^2 of state 1 0.000000000000000
* Saved determinants 20
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.761585 GB ] [ VIRT MEM : 11.741024 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.087425 s ] [ CPU TIME: 1107.903797 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 20
* Number of unique alpha determinants 20
.. >>>>> [ RES MEM : 1.761585 GB ] [ VIRT MEM : 11.741024 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.088427 s ] [ CPU TIME: 1108.033295 s ] <<<<< ..
* Number of selectors 20
* pt2_n_tasks_max 1
* PT2 Energy denominator -246.8068507494758
* Estimated memory/thread (Gb) 0.2980232238769531E-05
Overlap of perturbed states:
0.165943088220621
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.1504095466379853
Summary at N_det = 20
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -246.80685075
# PT2 -0.60369844 0.00000000
# rPT2 -0.51777694 0.00000000
#
# E+PT2 -247.41054919 0.00000000
# E+rPT2 -247.32462769 0.00000000
# ============ =============================
N_det = 20
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -246.806850749476
Variance = 2.29895683236347 +/- 0.000000000000000E+000
PT norm = 0.407361127527677 +/- 0.000000000000000E+000
PT2 = -0.603698444604168 +/- 0.000000000000000E+000
rPT2 = -0.517776940146787 +/- 0.000000000000000E+000
E+PT2 = -247.410549194080 +/- 0.000000000000000E+000
E+rPT2 = -247.324627689623 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 206.521977569841
Ven = -988.734393042201
Vee = 288.608111946188
Vecp = 0.000000000000000E+000
T = 246.797452776696
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5395 -247.48600283
-0.5661 -247.47859657
-0.5932 -247.45218729
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.766434 GB ] [ VIRT MEM : 11.741024 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.659966 s ] [ CPU TIME: 1156.667355 s ] <<<<< ..
* Energy of state 1 -246.8376580962361
* S^2 of state 1 0.6046770958527963E-02
* Saved determinants 40
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.766506 GB ] [ VIRT MEM : 11.741024 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.782920 s ] [ CPU TIME: 1172.258358 s ] <<<<< ..
* Number of generators 40
* Number of comb teeth 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Number of unique beta determinants 34
* Number of unique alpha determinants 35
.. >>>>> [ RES MEM : 1.766506 GB ] [ VIRT MEM : 11.741024 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.783399 s ] [ CPU TIME: 1172.320609 s ] <<<<< ..
* Number of selectors 40
* pt2_n_tasks_max 1
* PT2 Energy denominator -246.8376580962361
* Estimated memory/thread (Gb) 0.5960464477539062E-05
Overlap of perturbed states:
0.155532549602752
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.1975888130053289
Summary at N_det = 40
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -246.83765810
# PT2 -0.57472295 0.00000000
# rPT2 -0.49736631 0.00000000
#
# E+PT2 -247.41238105 0.00000000
# E+rPT2 -247.33502440 0.00000000
# ============ =============================
N_det = 40
N_states = 1
* State 1
< S^2 > = 6.046770958527963E-003
E = -246.837658096236
Variance = 2.22511025910043 +/- 0.000000000000000E+000
PT norm = 0.394376152426528 +/- 0.000000000000000E+000
PT2 = -0.574722954661457 +/- 0.000000000000000E+000
rPT2 = -0.497366305136999 +/- 0.000000000000000E+000
E+PT2 = -247.412381050898 +/- 0.000000000000000E+000
E+rPT2 = -247.335024401373 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 206.521977569841
Ven = -988.716299552574
Vee = 288.537482916771
Vecp = 0.000000000000000E+000
T = 246.819180969726
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5178 -247.58837145
-0.5395 -247.53648250
-0.5661 -247.50927009
-0.5932 -247.47995912
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.768173 GB ] [ VIRT MEM : 11.899269 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.344685 s ] [ CPU TIME: 1217.381989 s ] <<<<< ..
* Energy of state 1 -246.8776660709322
* S^2 of state 1 0.8655470658196511E-02
* Saved determinants 80
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.768223 GB ] [ VIRT MEM : 11.899269 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.530505 s ] [ CPU TIME: 1240.931289 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 46
* Number of unique alpha determinants 45
.. >>>>> [ RES MEM : 1.768223 GB ] [ VIRT MEM : 11.899269 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.530989 s ] [ CPU TIME: 1240.995721 s ] <<<<< ..
* Number of selectors 80
* pt2_n_tasks_max 1
* PT2 Energy denominator -246.8776660709322
* Estimated memory/thread (Gb) 0.1192092895507812E-04
Overlap of perturbed states:
0.141485141758818
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.2574731622352020
Summary at N_det = 80
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -246.87766607
# PT2 -0.53487710 0.00000000
# rPT2 -0.46858000 0.00000000
#
# E+PT2 -247.41254318 0.00000000
# E+rPT2 -247.34624607 0.00000000
# ============ =============================
N_det = 80
N_states = 1
* State 1
< S^2 > = 8.655470658196511E-003
E = -246.877666070932
Variance = 2.12502581517600 +/- 0.000000000000000E+000
PT norm = 0.376145107317400 +/- 0.000000000000000E+000
PT2 = -0.534877104213012 +/- 0.000000000000000E+000
rPT2 = -0.468579996923013 +/- 0.000000000000000E+000
E+PT2 = -247.412543175145 +/- 0.000000000000000E+000
E+rPT2 = -247.346246067855 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 206.521977569841
Ven = -988.736913785325
Vee = 288.476823333858
Vecp = 0.000000000000000E+000
T = 246.860446810693
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4974 -247.52891098
-0.5178 -247.55101438
-0.5395 -247.53815671
-0.5661 -247.52128313
-0.5932 -247.49804447
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.772572 GB ] [ VIRT MEM : 12.077217 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.226819 s ] [ CPU TIME: 1311.377923 s ] <<<<< ..
* Energy of state 1 -246.9173312498083
* S^2 of state 1 0.9299607519365274E-02
* Saved determinants 160
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.772587 GB ] [ VIRT MEM : 12.077217 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.510562 s ] [ CPU TIME: 1347.303164 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 92
* Number of unique alpha determinants 92
.. >>>>> [ RES MEM : 1.772587 GB ] [ VIRT MEM : 12.077217 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.511126 s ] [ CPU TIME: 1347.375573 s ] <<<<< ..
* Number of selectors 160
* pt2_n_tasks_max 1
* PT2 Energy denominator -246.9173312498083
* Estimated memory/thread (Gb) 0.2384185791015625E-04
Overlap of perturbed states:
0.127991016370726
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.3157980432317177
Summary at N_det = 160
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -246.91733125
# PT2 -0.49402262 0.00000000
# rPT2 -0.43796681 0.00000000
#
# E+PT2 -247.41135387 0.00000000
# E+rPT2 -247.35529806 0.00000000
# ============ =============================
N_det = 160
N_states = 1
* State 1
< S^2 > = 9.299607519365274E-003
E = -246.917331249808
Variance = 2.00842687408678 +/- 0.000000000000000E+000
PT norm = 0.357758321176079 +/- 0.000000000000000E+000
PT2 = -0.494022622647803 +/- 0.000000000000000E+000
rPT2 = -0.437966806009949 +/- 0.000000000000000E+000
E+PT2 = -247.411353872456 +/- 0.000000000000000E+000
E+rPT2 = -247.355298055818 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 206.521977569841
Ven = -988.751656675586
Vee = 288.417851222910
Vecp = 0.000000000000000E+000
T = 246.894496633027
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4686 -247.48480008
-0.4974 -247.50502059
-0.5178 -247.52344547
-0.5395 -247.52317769
-0.5661 -247.51642248
-0.5932 -247.50172030
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.782578 GB ] [ VIRT MEM : 12.290684 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.999516 s ] [ CPU TIME: 1544.149186 s ] <<<<< ..
* Energy of state 1 -246.9651562202120
* S^2 of state 1 0.1723739983775929E-01
* Saved determinants 320
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.782677 GB ] [ VIRT MEM : 12.290684 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.566789 s ] [ CPU TIME: 1605.289202 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 142
* Number of unique alpha determinants 142
.. >>>>> [ RES MEM : 1.782677 GB ] [ VIRT MEM : 12.290684 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.567455 s ] [ CPU TIME: 1605.376035 s ] <<<<< ..
* Number of selectors 320
* pt2_n_tasks_max 1
* PT2 Energy denominator -246.9651562202120
* Estimated memory/thread (Gb) 0.4768371582031250E-04
Overlap of perturbed states:
0.113075573251906
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.3843556728392261
Summary at N_det = 320
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -246.96515622
# PT2 -0.44566831 0.00000000
# rPT2 -0.40039358 0.00000000
#
# E+PT2 -247.41082453 0.00000000
# E+rPT2 -247.36554980 0.00000000
# ============ =============================
N_det = 320
N_states = 1
* State 1
< S^2 > = 1.723739983775929E-002
E = -246.965156220212
Variance = 1.86159038951852 +/- 0.000000000000000E+000
PT norm = 0.336267115924091 +/- 0.000000000000000E+000
PT2 = -0.445668314728306 +/- 0.000000000000000E+000
rPT2 = -0.400393581027264 +/- 0.000000000000000E+000
E+PT2 = -247.410824534940 +/- 0.000000000000000E+000
E+rPT2 = -247.365549801239 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 206.521977569841
Ven = -988.758275498765
Vee = 288.344322648204
Vecp = 0.000000000000000E+000
T = 246.926819060508
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4380 -247.47479603
-0.4686 -247.47886365
-0.4974 -247.49103004
-0.5178 -247.50452493
-0.5395 -247.50813358
-0.5661 -247.50685013
-0.5932 -247.49870456
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.802582 GB ] [ VIRT MEM : 12.824078 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.613944 s ] [ CPU TIME: 1855.356747 s ] <<<<< ..
* Energy of state 1 -247.0217915394553
* S^2 of state 1 0.1318478200175691E-01
* Saved determinants 640
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.802711 GB ] [ VIRT MEM : 12.824078 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.901675 s ] [ CPU TIME: 1891.612131 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 231
* Number of unique alpha determinants 231
.. >>>>> [ RES MEM : 1.802711 GB ] [ VIRT MEM : 12.824078 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.902449 s ] [ CPU TIME: 1891.712882 s ] <<<<< ..
* Number of selectors 640
* pt2_n_tasks_max 1
* PT2 Energy denominator -247.0217915394553
* Estimated memory/thread (Gb) 0.9536743164062500E-04
Overlap of perturbed states:
9.634750753999172E-002
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.4620350427353639
Summary at N_det = 640
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -247.02179154
# PT2 -0.39138947 0.00000000
# rPT2 -0.35699399 0.00000000
#
# E+PT2 -247.41318101 0.00000000
# E+rPT2 -247.37878553 0.00000000
# ============ =============================
N_det = 640
N_states = 1
* State 1
< S^2 > = 1.318478200175691E-002
E = -247.021791539455
Variance = 1.70133062306583 +/- 0.000000000000000E+000
PT norm = 0.310398948999496 +/- 0.000000000000000E+000
PT2 = -0.391389466981831 +/- 0.000000000000000E+000
rPT2 = -0.356993986204282 +/- 0.000000000000000E+000
E+PT2 = -247.413181006437 +/- 0.000000000000000E+000
E+rPT2 = -247.378785525660 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 206.521977569841
Ven = -988.759839251392
Vee = 288.261160452689
Vecp = 0.000000000000000E+000
T = 246.954909689406
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4004 -247.48765922
-0.4380 -247.48227418
-0.4686 -247.48207100
-0.4974 -247.48803972
-0.5178 -247.49660021
-0.5395 -247.50008755
-0.5661 -247.50052182
=========== ===================
* Number of unique alpha determinants 348
* Number of unique beta determinants 349
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.811081 GB ] [ VIRT MEM : 12.870964 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.576024 s ] [ CPU TIME: 2228.017563 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 1.811081 GB ] [ VIRT MEM : 12.870964 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.587589 s ] [ CPU TIME: 2229.486499 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 1.811081 GB ] [ VIRT MEM : 12.870964 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.588316 s ] [ CPU TIME: 2229.578524 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.811081 GB ] [ VIRT MEM : 12.870964 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.589033 s ] [ CPU TIME: 2229.671534 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 1.811081 GB ] [ VIRT MEM : 12.870964 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.611009 s ] [ CPU TIME: 2232.461173 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.811081 GB ] [ VIRT MEM : 12.870964 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.611273 s ] [ CPU TIME: 2232.495111 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) 0.3768347203731537E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -247.0217915395 0.013185 0.160E-01
1 -247.0823546389 0.016557 0.222E-03
2 -247.0831628506 0.016622 0.101E-04
3 -247.0832011035 0.016683 0.802E-06
4 -247.0832028281 0.016685 0.570E-07
5 -247.0832029914 0.016689 0.282E-08
6 -247.0832030038 0.016688 0.153E-09
7 -247.0832030044 0.016687 0.738E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.812668 GB ] [ VIRT MEM : 12.872021 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.653878 s ] [ CPU TIME: 2237.921073 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.812668 GB ] [ VIRT MEM : 12.872021 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.654170 s ] [ CPU TIME: 2237.957863 s ] <<<<< ..
* Energy of state 1 -247.0832030044353
* S^2 of state 1 0.1668746508114439E-01
* Saved determinants 1280
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.812675 GB ] [ VIRT MEM : 12.872021 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.263955 s ] [ CPU TIME: 2302.724977 s ] <<<<< ..
* Number of generators 1280
* Number of comb teeth 53
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.812675 GB ] [ VIRT MEM : 12.872021 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.270347 s ] [ CPU TIME: 2303.538669 s ] <<<<< ..
* Number of selectors 1280
* pt2_n_tasks_max 1
* PT2 Energy denominator -247.0832030044353
.. >>>>> [ RES MEM : 1.812714 GB ] [ VIRT MEM : 12.872021 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.273565 s ] [ CPU TIME: 2303.952510 s ] <<<<< ..
* Number of generators 1280
* Number of comb teeth 53
.. >>>>> [ RES MEM : 1.812714 GB ] [ VIRT MEM : 12.872021 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.279542 s ] [ CPU TIME: 2304.714491 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) 0.3595216423273086E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -247.420600 0.262E-04 1.537473 0.133E-02 0.079877 0.213E-04 1.4439
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
7.990944066141739E-002
-------
.. >>>>> [ RES MEM : 1.829819 GB ] [ VIRT MEM : 12.887661 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.240337 s ] [ CPU TIME: 2542.101873 s ] <<<<< ..
* Number of generators 1280
* Number of comb teeth 53
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.829819 GB ] [ VIRT MEM : 12.887661 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.246971 s ] [ CPU TIME: 2542.957495 s ] <<<<< ..
* Number of selectors 1280
* pt2_n_tasks_max 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.5406660674671844
Summary at N_det = 1280
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -247.08320300
# PT2 -0.33764177 0.00009269
# rPT2 -0.31265748 0.00008583
#
# E+PT2 -247.42084477 0.00009269
# E+rPT2 -247.39586049 0.00008583
# ============ =============================
N_det = 1280
N_states = 1
* State 1
< S^2 > = 1.668746508114439E-002
E = -247.083203004435
Variance = 1.53952875457880 +/- 8.198543190637938E-004
PT norm = 0.282682579338412 +/- 3.346708162077175E-005
PT2 = -0.337641767860985 +/- 9.268936893348431E-005
rPT2 = -0.312657483255437 +/- 8.583068676269226E-005
E+PT2 = -247.420844772296 +/- 9.268936893348431E-005
E+rPT2 = -247.395860487691 +/- 8.583068676269226E-005
-----
Energy components
=================
State 1
---------
Vnn = 206.521977569841
Ven = -988.772493068032
Vee = 288.179927422661
Vecp = 0.000000000000000E+000
T = 246.987385071095
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3570 -247.51627176
-0.4004 -247.50334098
-0.4380 -247.49548913
-0.4686 -247.49229872
-0.4974 -247.49400070
-0.5178 -247.49862384
-0.5395 -247.50066844
=========== ===================
* Number of unique alpha determinants 643
* Number of unique beta determinants 643
.. >>>>> [ RES MEM : 1.832172 GB ] [ VIRT MEM : 12.887661 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.309419 s ] [ CPU TIME: 2550.908471 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) 0.7104441523551941E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -247.0832030044 0.016687 0.163E-01
1 -247.1447168418 0.020740 0.199E-03
2 -247.1455155998 0.021219 0.954E-05
3 -247.1455541544 0.021210 0.953E-06
4 -247.1455574031 0.021172 0.188E-06
5 -247.1455578008 0.021176 0.867E-08
6 -247.1455578376 0.021178 0.627E-09
7 -247.1455578401 0.021178 0.394E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.835011 GB ] [ VIRT MEM : 12.888885 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.337502 s ] [ CPU TIME: 2554.499465 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.835011 GB ] [ VIRT MEM : 12.888885 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.337762 s ] [ CPU TIME: 2554.535761 s ] <<<<< ..
* Energy of state 1 -247.1455578401305
* S^2 of state 1 0.2117752380183176E-01
* Saved determinants 2560
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.835457 GB ] [ VIRT MEM : 12.888885 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.577008 s ] [ CPU TIME: 2584.118845 s ] <<<<< ..
* Number of generators 2560
* Number of comb teeth 68
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.835457 GB ] [ VIRT MEM : 12.888885 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.582423 s ] [ CPU TIME: 2584.810616 s ] <<<<< ..
* Number of selectors 2560
* pt2_n_tasks_max 1
* PT2 Energy denominator -247.1455578401305
.. >>>>> [ RES MEM : 1.833611 GB ] [ VIRT MEM : 12.884975 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.584673 s ] [ CPU TIME: 2585.098638 s ] <<<<< ..
* Number of generators 2560
* Number of comb teeth 68
.. >>>>> [ RES MEM : 1.833611 GB ] [ VIRT MEM : 12.884975 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.589079 s ] [ CPU TIME: 2585.659040 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) 0.6050624400377273E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -247.430788 0.545E-04 1.380413 0.112E-02 0.064220 0.232E-05 2.6424
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
6.424302004725239E-002
-------
.. >>>>> [ RES MEM : 1.880177 GB ] [ VIRT MEM : 12.939728 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.819990 s ] [ CPU TIME: 2974.938250 s ] <<<<< ..
* Number of generators 2560
* Number of comb teeth 68
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.880177 GB ] [ VIRT MEM : 12.939728 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.824794 s ] [ CPU TIME: 2975.552808 s ] <<<<< ..
* Number of selectors 2560
* pt2_n_tasks_max 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.6160899196995663
Summary at N_det = 2560
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -247.14555784
# PT2 -0.28541144 0.00012217
# rPT2 -0.26818258 0.00011480
#
# E+PT2 -247.43096928 0.00012217
# E+rPT2 -247.41374042 0.00011480
# ============ =============================
N_det = 2560
N_states = 1
* State 1
< S^2 > = 2.117752380183176E-002
E = -247.145557840131
Variance = 1.38162256904931 +/- 1.074219158162255E-003
PT norm = 0.253462068261214 +/- 3.000217764810185E-005
PT2 = -0.285411438917977 +/- 1.221739408043186E-004
rPT2 = -0.268182580051410 +/- 1.147989119993421E-004
E+PT2 = -247.430969279048 +/- 1.221739408043186E-004
E+rPT2 = -247.413740420182 +/- 1.147989119993421E-004
-----
Energy components
=================
State 1
---------
Vnn = 206.521977569841
Ven = -988.786473549320
Vee = 288.098782393072
Vecp = 0.000000000000000E+000
T = 247.020155746277
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3127 -247.52155598
-0.3570 -247.51916952
-0.4004 -247.51116614
-0.4380 -247.50450077
-0.4686 -247.50078243
-0.4974 -247.50057809
-0.5178 -247.50292273
=========== ===================
* Number of unique alpha determinants 1134
* Number of unique beta determinants 1134
.. >>>>> [ RES MEM : 1.884048 GB ] [ VIRT MEM : 12.939728 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.205213 s ] [ CPU TIME: 3016.491042 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) 0.1326748356223106E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -247.1455578401 0.021178 0.156E-01
1 -247.2081671524 0.018273 0.321E-03
2 -247.2094488216 0.018919 0.286E-04
3 -247.2095181960 0.018878 0.536E-05
4 -247.2095254630 0.018939 0.146E-06
5 -247.2095260409 0.018946 0.120E-07
6 -247.2095260955 0.018940 0.141E-08
7 -247.2095261016 0.018938 0.127E-09
8 -247.2095261022 0.018938 0.118E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.888432 GB ] [ VIRT MEM : 12.939728 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.261224 s ] [ CPU TIME: 3023.639911 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.886902 GB ] [ VIRT MEM : 12.935818 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.261733 s ] [ CPU TIME: 3023.710816 s ] <<<<< ..
* Energy of state 1 -247.2095261021859
* S^2 of state 1 0.1893811850710898E-01
* Saved determinants 5120
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.887024 GB ] [ VIRT MEM : 12.935818 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.000188 s ] [ CPU TIME: 3093.562666 s ] <<<<< ..
* Number of generators 5120
* Number of comb teeth 83
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.887024 GB ] [ VIRT MEM : 12.935818 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.004786 s ] [ CPU TIME: 3094.150777 s ] <<<<< ..
* Number of selectors 5120
* pt2_n_tasks_max 1
* PT2 Energy denominator -247.2095261021859
.. >>>>> [ RES MEM : 1.887653 GB ] [ VIRT MEM : 12.935818 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.007691 s ] [ CPU TIME: 3094.522809 s ] <<<<< ..
* Number of generators 5120
* Number of comb teeth 83
.. >>>>> [ RES MEM : 1.887653 GB ] [ VIRT MEM : 12.935818 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.010672 s ] [ CPU TIME: 3094.903528 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) 0.1096139565110207
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -247.447505 0.784E-03 1.234913 0.550E-02 0.050555 0.126E-03 4.7497
28 -247.447245 0.977E-04 1.232990 0.749E-03 0.050519 0.150E-04 6.0151
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
5.051879540409406E-002
-------
.. >>>>> [ RES MEM : 2.001862 GB ] [ VIRT MEM : 13.053265 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35.700046 s ] [ CPU TIME: 3947.572760 s ] <<<<< ..
* Number of generators 5120
* Number of comb teeth 83
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.001862 GB ] [ VIRT MEM : 13.053265 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35.703694 s ] [ CPU TIME: 3948.040765 s ] <<<<< ..
* Number of selectors 5120
* pt2_n_tasks_max 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.6859912228591770
Summary at N_det = 5120
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -247.20952610
# PT2 -0.23771360 0.00009805
# rPT2 -0.22628210 0.00009334
#
# E+PT2 -247.44723971 0.00009805
# E+rPT2 -247.43580821 0.00009334
# ============ =============================
N_det = 5120
N_states = 1
* State 1
< S^2 > = 1.893811850710898E-002
E = -247.209526102186
Variance = 1.23295343677922 +/- 8.246169205909907E-004
PT norm = 0.224763865877267 +/- 3.090162372226203E-005
PT2 = -0.237713603082514 +/- 9.805137495761117E-005
rPT2 = -0.226282103778138 +/- 9.333614532798016E-005
E+PT2 = -247.447239705268 +/- 9.805137495761117E-005
E+rPT2 = -247.435808205964 +/- 9.333614532798016E-005
-----
Energy components
=================
State 1
---------
Vnn = 206.521977569841
Ven = -988.794276206329
Vee = 288.014355074066
Vecp = 0.000000000000000E+000
T = 247.048417460235
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2682 -247.55498454
-0.3127 -247.53939853
-0.3570 -247.53186335
-0.4004 -247.52350177
-0.4380 -247.51660483
-0.4686 -247.51217937
-0.4974 -247.51055140
=========== ===================
* Number of unique alpha determinants 2063
* Number of unique beta determinants 2062
.. >>>>> [ RES MEM : 2.004414 GB ] [ VIRT MEM : 13.053265 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35.853784 s ] [ CPU TIME: 3967.120859 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) 0.2531537413597107E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -247.2095261022 0.018938 0.153E-01
1 -247.2706209858 0.014652 0.364E-03
2 -247.2721241244 0.015415 0.242E-04
3 -247.2722253432 0.015590 0.246E-05
4 -247.2722351361 0.015690 0.208E-06
5 -247.2722359785 0.015715 0.155E-07
6 -247.2722360428 0.015718 0.133E-08
7 -247.2722360485 0.015717 0.134E-09
8 -247.2722360491 0.015717 0.159E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.013264 GB ] [ VIRT MEM : 13.063053 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35.949251 s ] [ CPU TIME: 3979.330111 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.010242 GB ] [ VIRT MEM : 13.058159 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35.950070 s ] [ CPU TIME: 3979.438511 s ] <<<<< ..
* Energy of state 1 -247.2722360491349
* S^2 of state 1 0.1571685593298407E-01
* Saved determinants 10240
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.010700 GB ] [ VIRT MEM : 13.058159 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.149246 s ] [ CPU TIME: 4001.258973 s ] <<<<< ..
* Number of generators 10240
* Number of comb teeth 99
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.010700 GB ] [ VIRT MEM : 13.058159 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.153434 s ] [ CPU TIME: 4001.795157 s ] <<<<< ..
* Number of selectors 10240
* pt2_n_tasks_max 2
* PT2 Energy denominator -247.2722360491349
.. >>>>> [ RES MEM : 2.009617 GB ] [ VIRT MEM : 13.054249 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.159045 s ] [ CPU TIME: 4002.513466 s ] <<<<< ..
* Number of generators 10240
* Number of comb teeth 99
.. >>>>> [ RES MEM : 2.009617 GB ] [ VIRT MEM : 13.054249 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.160381 s ] [ CPU TIME: 4002.684570 s ] <<<<< ..
* Number of selectors 10240
* pt2_n_tasks_max 2
* Number of tasks 10575
* Number of fragmented tasks 335
* Number of threads for PT2 128
* Memory (Gb) 0.2078952819108963
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -247.466060 0.573E-03 1.105179 0.496E-02 0.037717 0.664E-04 4.9442
15 -247.465372 0.260E-03 1.098244 0.244E-02 0.037648 0.298E-04 6.0117
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
3.766122362851019E-002
-------
.. >>>>> [ RES MEM : 2.247440 GB ] [ VIRT MEM : 13.280319 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.827496 s ] [ CPU TIME: 4852.736510 s ] <<<<< ..
* Number of generators 10240
* Number of comb teeth 99
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.247440 GB ] [ VIRT MEM : 13.280319 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.828816 s ] [ CPU TIME: 4852.907759 s ] <<<<< ..
* Number of selectors 10240
* pt2_n_tasks_max 2
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.7494286214213768
Summary at N_det = 10240
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -247.27223605
# PT2 -0.19326446 0.00025771
# rPT2 -0.18625006 0.00024835
#
# E+PT2 -247.46550051 0.00025771
# E+rPT2 -247.45848611 0.00024835
# ============ =============================
N_det = 10240
N_states = 1
* State 1
< S^2 > = 1.571685593298407E-002
E = -247.272236049135
Variance = 1.09940553462463 +/- 2.423124682502949E-003
PT norm = 0.194064998463170 +/- 7.461531770927178E-005
PT2 = -0.193264461150382 +/- 2.577056487160124E-004
rPT2 = -0.186250056135443 +/- 2.483523936789922E-004
E+PT2 = -247.465500510285 +/- 2.577056487160124E-004
E+rPT2 = -247.458486105270 +/- 2.483523936789922E-004
-----
Energy components
=================
State 1
---------
Vnn = 206.521977569841
Ven = -988.792747079149
Vee = 287.932395281847
Vecp = 0.000000000000000E+000
T = 247.066138178326
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2263 -247.56399557
-0.2682 -247.55989649
-0.3127 -247.54955972
-0.3570 -247.54211690
-0.4004 -247.53433866
-0.4380 -247.52772010
-0.4686 -247.52309744
=========== ===================
* Number of unique alpha determinants 3960
* Number of unique beta determinants 3961
.. >>>>> [ RES MEM : 2.248566 GB ] [ VIRT MEM : 13.276409 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.995508 s ] [ CPU TIME: 4874.100950 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) 0.4962111264467239E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -247.2722360491 0.015717 0.121E-01
1 -247.3232706074 0.009686 0.368E-03
2 -247.3245751706 0.009924 0.603E-04
3 -247.3246881168 0.009908 0.113E-04
4 -247.3247090555 0.009976 0.107E-05
5 -247.3247131550 0.010024 0.108E-06
6 -247.3247136499 0.010045 0.110E-07
7 -247.3247137000 0.010051 0.107E-08
8 -247.3247137047 0.010052 0.113E-09
9 -247.3247137052 0.010053 0.143E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.266224 GB ] [ VIRT MEM : 13.302795 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 43.318864 s ] [ CPU TIME: 4915.382236 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.256153 GB ] [ VIRT MEM : 13.287155 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 43.320727 s ] [ CPU TIME: 4915.623889 s ] <<<<< ..
* Energy of state 1 -247.3247137052290
* S^2 of state 1 0.1005291289287919E-01
* Saved determinants 20480
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.257389 GB ] [ VIRT MEM : 13.287155 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 44.000493 s ] [ CPU TIME: 4976.775463 s ] <<<<< ..
* Number of generators 20480
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.257389 GB ] [ VIRT MEM : 13.287155 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 44.006606 s ] [ CPU TIME: 4977.558741 s ] <<<<< ..
* Number of selectors 20480
* pt2_n_tasks_max 3
* PT2 Energy denominator -247.3247137052290
.. >>>>> [ RES MEM : 2.249760 GB ] [ VIRT MEM : 13.277466 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 44.013151 s ] [ CPU TIME: 4978.393154 s ] <<<<< ..
* Number of generators 20480
* Number of comb teeth 100
.. >>>>> [ RES MEM : 2.246037 GB ] [ VIRT MEM : 13.273731 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 44.014765 s ] [ CPU TIME: 4978.603519 s ] <<<<< ..
* Number of selectors 20480
* pt2_n_tasks_max 3
* Number of tasks 21212
* Number of fragmented tasks 366
* Number of threads for PT2 128
* Memory (Gb) 0.4043906912207603
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -247.481230 0.101E-02 0.977966 0.611E-02 0.027627 0.190E-03 6.7752
17 -247.481371 0.217E-03 0.980286 0.184E-02 0.027615 0.298E-04 8.0796
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
2.760356537495664E-002
-------
.. >>>>> [ RES MEM : 2.649723 GB ] [ VIRT MEM : 13.677319 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53.307358 s ] [ CPU TIME: 6163.875144 s ] <<<<< ..
* Number of generators 20480
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.649723 GB ] [ VIRT MEM : 13.677319 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53.308660 s ] [ CPU TIME: 6164.044334 s ] <<<<< ..
* Number of selectors 20480
* pt2_n_tasks_max 3
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8000209456906836
Summary at N_det = 20480
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -247.32471371
# PT2 -0.15656804 0.00021431
# rPT2 -0.15236230 0.00020855
#
# E+PT2 -247.48128175 0.00021431
# E+rPT2 -247.47707601 0.00020855
# ============ =============================
N_det = 20480
N_states = 1
* State 1
< S^2 > = 1.005291289287919E-002
E = -247.324713705229
Variance = 0.979623443129321 +/- 2.075596762502162E-003
PT norm = 0.166143207429484 +/- 8.206710296936430E-005
PT2 = -0.156568044459864 +/- 2.143093048152364E-004
rPT2 = -0.152362301704096 +/- 2.085525119183858E-004
E+PT2 = -247.481281749689 +/- 2.143093048152364E-004
E+rPT2 = -247.477076006933 +/- 2.085525119183858E-004
-----
Energy components
=================
State 1
---------
Vnn = 206.521977569841
Ven = -988.860533921810
Vee = 287.908266188934
Vecp = 0.000000000000000E+000
T = 247.105576457806
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1863 -247.56065783
-0.2263 -247.56229248
-0.2682 -247.56055411
-0.3127 -247.55384357
-0.3570 -247.54786081
-0.4004 -247.54132378
-0.4380 -247.53549515
=========== ===================
* Number of unique alpha determinants 7659
* Number of unique beta determinants 7659
.. >>>>> [ RES MEM : 2.653057 GB ] [ VIRT MEM : 13.677319 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53.429725 s ] [ CPU TIME: 6179.483607 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) 0.9771819412708282E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -247.3247137052 0.010053 0.819E-02
1 -247.3612912588 0.006520 0.285E-03
2 -247.3621946906 0.006543 0.563E-04
3 -247.3622835307 0.006460 0.735E-05
4 -247.3623005181 0.006426 0.724E-06
5 -247.3623036785 0.006397 0.106E-06
6 -247.3623041849 0.006385 0.167E-07
7 -247.3623042656 0.006381 0.245E-08
8 -247.3623042769 0.006380 0.338E-09
9 -247.3623042785 0.006379 0.514E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.685886 GB ] [ VIRT MEM : 13.731041 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54.041640 s ] [ CPU TIME: 6257.789761 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.665722 GB ] [ VIRT MEM : 13.698807 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54.044625 s ] [ CPU TIME: 6258.174626 s ] <<<<< ..
* Energy of state 1 -247.3623042785153
* S^2 of state 1 0.6379234143984066E-02
* Saved determinants 40960
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.645317 GB ] [ VIRT MEM : 13.678200 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54.606437 s ] [ CPU TIME: 6320.135544 s ] <<<<< ..
* Number of generators 40960
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.645737 GB ] [ VIRT MEM : 13.678200 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54.615994 s ] [ CPU TIME: 6321.359048 s ] <<<<< ..
* Number of selectors 40960
* pt2_n_tasks_max 5
* PT2 Energy denominator -247.3623042785153
.. >>>>> [ RES MEM : 2.646458 GB ] [ VIRT MEM : 13.678200 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54.623882 s ] [ CPU TIME: 6322.368247 s ] <<<<< ..
* Number of generators 40960
* Number of comb teeth 100
.. >>>>> [ RES MEM : 2.646458 GB ] [ VIRT MEM : 13.678200 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54.625278 s ] [ CPU TIME: 6322.548670 s ] <<<<< ..
* Number of selectors 40960
* pt2_n_tasks_max 5
* Number of tasks 48296
* Number of fragmented tasks 6115
* Number of threads for PT2 128
* Memory (Gb) 0.7973814502358436
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -247.494557 0.622E-03 0.893611 0.683E-02 0.021269 0.518E-04 9.3428
15 -247.494227 0.488E-03 0.892473 0.426E-02 0.021200 0.622E-04 10.6271
19 -247.493997 0.411E-03 0.890647 0.362E-02 0.021170 0.527E-04 11.7566
22 -247.493866 0.319E-03 0.889108 0.291E-02 0.021159 0.399E-04 12.9708
25 -247.494024 0.345E-03 0.890416 0.341E-02 0.021179 0.377E-04 14.0808
28 -247.494376 0.341E-03 0.893351 0.321E-02 0.021223 0.399E-04 15.5012
30 -247.494576 0.352E-03 0.894852 0.320E-02 0.021250 0.426E-04 16.5962
33 -247.494633 0.347E-03 0.895531 0.308E-02 0.021254 0.426E-04 17.7414
36 -247.494619 0.305E-03 0.895430 0.274E-02 0.021251 0.372E-04 18.7621
41 -247.494665 0.279E-03 0.895821 0.251E-02 0.021258 0.339E-04 20.2293
44 -247.494578 0.247E-03 0.895498 0.221E-02 0.021240 0.310E-04 21.3905
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
2.124261854148718E-002
-------
.. >>>>> [ RES MEM : 3.301338 GB ] [ VIRT MEM : 14.309772 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 76.827735 s ] [ CPU TIME: 9157.391520 s ] <<<<< ..
* Number of generators 40960
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.301338 GB ] [ VIRT MEM : 14.309772 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 76.829676 s ] [ CPU TIME: 9157.641917 s ] <<<<< ..
* Number of selectors 40960
* pt2_n_tasks_max 5
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8332085899326529
Summary at N_det = 40960
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -247.36230428
# PT2 -0.13229195 0.00021221
# rPT2 -0.12954017 0.00020780
#
# E+PT2 -247.49459623 0.00021221
# E+rPT2 -247.49184445 0.00020780
# ============ =============================
N_det = 40960
N_states = 1
* State 1
< S^2 > = 6.379234143984066E-003
E = -247.362304278515
Variance = 0.895621109256427 +/- 1.897875348075546E-003
PT norm = 0.145748476978276 +/- 9.357498710497933E-005
PT2 = -0.132291946679278 +/- 2.122119282836585E-004
rPT2 = -0.129540174173512 +/- 2.077977597397318E-004
E+PT2 = -247.494596225195 +/- 2.122119282836585E-004
E+rPT2 = -247.491844452689 +/- 2.077977597397318E-004
-----
Energy components
=================
State 1
---------
Vnn = 206.521977569841
Ven = -988.862970104358
Vee = 287.858529003418
Vecp = 0.000000000000000E+000
T = 247.120159252583
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1524 -247.57567130
-0.1863 -247.56712068
-0.2263 -247.56550141
-0.2682 -247.56332846
-0.3127 -247.55784140
-0.3570 -247.55262921
-0.4004 -247.54690466
=========== ===================
* Number of unique alpha determinants 14825
* Number of unique beta determinants 14822
.. >>>>> [ RES MEM : 3.307713 GB ] [ VIRT MEM : 14.309772 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 77.133121 s ] [ CPU TIME: 9196.368368 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) 0.1927051022648811
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -247.3623042785 0.006379 0.549E-02
1 -247.3888849035 0.004166 0.276E-03
2 -247.3896071074 0.004230 0.571E-04
3 -247.3896903232 0.004201 0.448E-05
4 -247.3897033415 0.004172 0.436E-06
5 -247.3897054475 0.004150 0.779E-07
6 -247.3897058453 0.004141 0.150E-07
7 -247.3897059207 0.004137 0.244E-08
8 -247.3897059320 0.004136 0.372E-09
9 -247.3897059337 0.004136 0.545E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.410336 GB ] [ VIRT MEM : 14.415974 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 78.897776 s ] [ CPU TIME: 9421.722592 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.370056 GB ] [ VIRT MEM : 14.351513 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 78.902742 s ] [ CPU TIME: 9422.359897 s ] <<<<< ..
* Energy of state 1 -247.3897059336827
* S^2 of state 1 0.4135816617642804E-02
* Saved determinants 81920
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 3.326897 GB ] [ VIRT MEM : 14.308540 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 79.535505 s ] [ CPU TIME: 9485.689847 s ] <<<<< ..
* Number of generators 81920
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.327000 GB ] [ VIRT MEM : 14.308540 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 79.554734 s ] [ CPU TIME: 9488.152227 s ] <<<<< ..
* Number of selectors 81920
* pt2_n_tasks_max 9
* PT2 Energy denominator -247.3897059336827
.. >>>>> [ RES MEM : 3.340233 GB ] [ VIRT MEM : 14.322063 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 79.571995 s ] [ CPU TIME: 9490.360247 s ] <<<<< ..
* Number of generators 81920
* Number of comb teeth 100
.. >>>>> [ RES MEM : 3.340233 GB ] [ VIRT MEM : 14.322063 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 79.573501 s ] [ CPU TIME: 9490.554715 s ] <<<<< ..
* Number of selectors 81920
* pt2_n_tasks_max 9
* Number of tasks 99752
* Number of fragmented tasks 7596
* Number of threads for PT2 128
* Memory (Gb) 1.583362968266010
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -247.504114 0.143E-02 0.819332 0.640E-02 0.017034 0.273E-03 9.1959
5 -247.504168 0.744E-03 0.819136 0.477E-02 0.017051 0.127E-03 10.3976
6 -247.504526 0.707E-03 0.822422 0.516E-02 0.017090 0.110E-03 12.0056
7 -247.504550 0.617E-03 0.823223 0.442E-02 0.017082 0.982E-04 13.2730
8 -247.504365 0.565E-03 0.822266 0.393E-02 0.017048 0.914E-04 14.7299
9 -247.504230 0.550E-03 0.820584 0.410E-02 0.017039 0.850E-04 15.8903
11 -247.504389 0.481E-03 0.821924 0.417E-02 0.017059 0.678E-04 16.9701
12 -247.504072 0.608E-03 0.819512 0.499E-02 0.017015 0.851E-04 18.1705
14 -247.503968 0.522E-03 0.818758 0.427E-02 0.017001 0.730E-04 19.6385
15 -247.504048 0.492E-03 0.819210 0.400E-02 0.017015 0.693E-04 20.7514
18 -247.504028 0.441E-03 0.818017 0.365E-02 0.017028 0.624E-04 22.0027
19 -247.504100 0.410E-03 0.819004 0.321E-02 0.017031 0.601E-04 23.1631
21 -247.504239 0.386E-03 0.820164 0.293E-02 0.017048 0.593E-04 24.3729
23 -247.504423 0.360E-03 0.821874 0.275E-02 0.017069 0.539E-04 25.7094
25 -247.504576 0.350E-03 0.823069 0.267E-02 0.017090 0.525E-04 26.7251
27 -247.504810 0.385E-03 0.825485 0.313E-02 0.017111 0.541E-04 28.1920
28 -247.504783 0.372E-03 0.825508 0.302E-02 0.017105 0.525E-04 29.5793
30 -247.504758 0.368E-03 0.825459 0.299E-02 0.017100 0.515E-04 31.1366
32 -247.504739 0.329E-03 0.825299 0.267E-02 0.017098 0.469E-04 32.5887
34 -247.504605 0.329E-03 0.824485 0.265E-02 0.017076 0.466E-04 34.1233
37 -247.504495 0.301E-03 0.823681 0.243E-02 0.017061 0.428E-04 35.4449
40 -247.504372 0.290E-03 0.822923 0.236E-02 0.017041 0.408E-04 36.7406
41 -247.504392 0.280E-03 0.822860 0.227E-02 0.017048 0.395E-04 37.7418
43 -247.504392 0.267E-03 0.822977 0.217E-02 0.017046 0.377E-04 39.2741
46 -247.504353 0.267E-03 0.822543 0.217E-02 0.017042 0.376E-04 40.5907
49 -247.504554 0.247E-03 0.824316 0.204E-02 0.017066 0.348E-04 42.0296
51 -247.504597 0.196E-03 0.824482 0.172E-02 0.017075 0.265E-04 43.0939
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.708815621613287E-002
-------
.. >>>>> [ RES MEM : 4.759335 GB ] [ VIRT MEM : 15.731670 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 124.091557 s ] [ CPU TIME: 15173.041329 s ] <<<<< ..
* Number of generators 81920
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.759335 GB ] [ VIRT MEM : 15.731670 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 124.093666 s ] [ CPU TIME: 15173.313199 s ] <<<<< ..
* Number of selectors 81920
* pt2_n_tasks_max 9
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8564556206566820
Summary at N_det = 81920
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -247.38970593
# PT2 -0.11498351 0.00019233
# rPT2 -0.11305166 0.00018910
#
# E+PT2 -247.50468944 0.00019233
# E+rPT2 -247.50275760 0.00018910
# ============ =============================
N_det = 81920
N_states = 1
* State 1
< S^2 > = 4.135816617642804E-003
E = -247.389705933683
Variance = 0.825137463666321 +/- 1.643081056469531E-003
PT norm = 0.130721674622585 +/- 9.834516589554456E-005
PT2 = -0.114983505907938 +/- 1.923316830670252E-004
rPT2 = -0.113051661456476 +/- 1.891003074724177E-004
E+PT2 = -247.504689439591 +/- 1.923316830670252E-004
E+rPT2 = -247.502757595139 +/- 1.891003074724177E-004
-----
Energy components
=================
State 1
---------
Vnn = 206.521977569841
Ven = -988.862478903883
Vee = 287.808596454681
Vecp = 0.000000000000000E+000
T = 247.142198945678
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1295 -247.57758235
-0.1524 -247.57651666
-0.1863 -247.57035542
-0.2263 -247.56799966
-0.2682 -247.56567768
-0.3127 -247.56091309
-0.3570 -247.55625945
=========== ===================
* Number of unique alpha determinants 27700
* Number of unique beta determinants 27704
.. >>>>> [ RES MEM : 4.716839 GB ] [ VIRT MEM : 15.688065 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 124.888813 s ] [ CPU TIME: 15274.941836 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) 0.3750522173941135
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -247.3897059337 0.004136 0.367E-02
1 -247.4095650586 0.003059 0.258E-03
2 -247.4100980919 0.003148 0.489E-04
3 -247.4101778959 0.003161 0.303E-05
4 -247.4101887808 0.003151 0.281E-06
5 -247.4101902423 0.003148 0.483E-07
6 -247.4101904996 0.003147 0.106E-07
7 -247.4101905563 0.003146 0.217E-08
8 -247.4101905671 0.003145 0.398E-09
9 -247.4101905690 0.003145 0.691E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.807972 GB ] [ VIRT MEM : 15.846245 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 131.328598 s ] [ CPU TIME: 16099.740120 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.649300 GB ] [ VIRT MEM : 15.631390 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 131.345617 s ] [ CPU TIME: 16101.932477 s ] <<<<< ..
* Energy of state 1 -247.4101905690365
* S^2 of state 1 0.3145095605400779E-02
* Saved determinants 163840
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 4.647953 GB ] [ VIRT MEM : 15.631390 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 132.456804 s ] [ CPU TIME: 16194.385078 s ] <<<<< ..
* Number of generators 163840
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.648415 GB ] [ VIRT MEM : 15.631390 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 132.492251 s ] [ CPU TIME: 16198.922613 s ] <<<<< ..
* Number of selectors 163840
* pt2_n_tasks_max 17
* PT2 Energy denominator -247.4101905690365
.. >>>>> [ RES MEM : 4.666031 GB ] [ VIRT MEM : 15.652882 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 132.526098 s ] [ CPU TIME: 16203.251839 s ] <<<<< ..
* Number of generators 163840
* Number of comb teeth 100
.. >>>>> [ RES MEM : 4.666065 GB ] [ VIRT MEM : 15.652882 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 132.528751 s ] [ CPU TIME: 16203.593404 s ] <<<<< ..
* Number of selectors 163840
* pt2_n_tasks_max 17
* Number of tasks 196175
* Number of fragmented tasks 8798
* Number of threads for PT2 128
* Memory (Gb) 3.155326004326343
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -247.514039 0.123E-02 0.778562 0.517E-02 0.014561 0.256E-03 16.9267
4 -247.513012 0.139E-02 0.768411 0.116E-01 0.014449 0.210E-03 21.0265
5 -247.512752 0.123E-02 0.767968 0.955E-02 0.014394 0.193E-03 24.5049
6 -247.512661 0.998E-03 0.766496 0.785E-02 0.014392 0.155E-03 28.0769
7 -247.512179 0.920E-03 0.762274 0.771E-02 0.014335 0.133E-03 30.9350
8 -247.512313 0.804E-03 0.762764 0.666E-02 0.014363 0.118E-03 34.1137
9 -247.512368 0.675E-03 0.763356 0.555E-02 0.014366 0.102E-03 36.6729
11 -247.512046 0.604E-03 0.759740 0.528E-02 0.014339 0.829E-04 38.8186
12 -247.512436 0.680E-03 0.762353 0.551E-02 0.014401 0.987E-04 40.7090
13 -247.512610 0.649E-03 0.763919 0.530E-02 0.014422 0.933E-04 42.0787
14 -247.512845 0.646E-03 0.765743 0.524E-02 0.014452 0.913E-04 44.2298
15 -247.512828 0.582E-03 0.765640 0.475E-02 0.014447 0.823E-04 45.7441
17 -247.513079 0.576E-03 0.767719 0.471E-02 0.014478 0.796E-04 47.1151
18 -247.512922 0.554E-03 0.766831 0.447E-02 0.014452 0.784E-04 49.4211
19 -247.512873 0.501E-03 0.766325 0.407E-02 0.014448 0.704E-04 51.9878
20 -247.512989 0.490E-03 0.767109 0.394E-02 0.014464 0.689E-04 54.0036
22 -247.512716 0.463E-03 0.765322 0.374E-02 0.014422 0.639E-04 55.7046
24 -247.512533 0.442E-03 0.763612 0.362E-02 0.014402 0.603E-04 58.1993
26 -247.512343 0.461E-03 0.761745 0.362E-02 0.014384 0.641E-04 60.2044
27 -247.512419 0.450E-03 0.762414 0.355E-02 0.014393 0.623E-04 62.3152
28 -247.512604 0.432E-03 0.764130 0.338E-02 0.014414 0.604E-04 64.4261
29 -247.512561 0.419E-03 0.763480 0.332E-02 0.014413 0.583E-04 66.6163
30 -247.512643 0.413E-03 0.764006 0.325E-02 0.014426 0.578E-04 68.4871
32 -247.512738 0.384E-03 0.764893 0.304E-02 0.014437 0.541E-04 71.2418
33 -247.512833 0.384E-03 0.765618 0.304E-02 0.014450 0.539E-04 72.3763
34 -247.512895 0.378E-03 0.766225 0.301E-02 0.014457 0.528E-04 74.3417
35 -247.512954 0.371E-03 0.766537 0.294E-02 0.014466 0.521E-04 75.5987
37 -247.512906 0.318E-03 0.765845 0.255E-02 0.014466 0.460E-04 77.0657
39 -247.512884 0.322E-03 0.765212 0.256E-02 0.014470 0.466E-04 78.7384
41 -247.512941 0.306E-03 0.765698 0.247E-02 0.014478 0.439E-04 81.1940
42 -247.512993 0.303E-03 0.766218 0.247E-02 0.014483 0.431E-04 82.8264
43 -247.512966 0.293E-03 0.766127 0.244E-02 0.014478 0.411E-04 84.4249
45 -247.513034 0.285E-03 0.766532 0.235E-02 0.014489 0.408E-04 86.0989
47 -247.513127 0.298E-03 0.767392 0.249E-02 0.014499 0.407E-04 87.9893
49 -247.513153 0.288E-03 0.767870 0.249E-02 0.014497 0.375E-04 89.8691
51 -247.513074 0.248E-03 0.767113 0.209E-02 0.014489 0.337E-04 91.6099
53 -247.513017 0.238E-03 0.766721 0.211E-02 0.014480 0.304E-04 93.1311
54 -247.513038 0.234E-03 0.767083 0.210E-02 0.014480 0.298E-04 94.3784
58 -247.512921 0.247E-03 0.766051 0.216E-02 0.014467 0.316E-04 96.6688
61 -247.512946 0.215E-03 0.766369 0.193E-02 0.014469 0.272E-04 98.1491
63 -247.513062 0.209E-03 0.767269 0.188E-02 0.014484 0.261E-04 100.1858
68 -247.513198 0.203E-03 0.768685 0.188E-02 0.014498 0.244E-04 101.7631
69 -247.513203 0.200E-03 0.768743 0.185E-02 0.014498 0.241E-04 103.0246
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.449617418892559E-002
-------
.. >>>>> [ RES MEM : 6.809818 GB ] [ VIRT MEM : 17.911472 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 236.326308 s ] [ CPU TIME: 29446.133929 s ] <<<<< ..
* Number of generators 163840
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 6.809818 GB ] [ VIRT MEM : 17.911472 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 236.335556 s ] [ CPU TIME: 29447.317339 s ] <<<<< ..
* Number of selectors 163840
* pt2_n_tasks_max 17
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8725445069343964
Summary at N_det = 163840
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -247.41019057
# PT2 -0.10299351 0.00019781
# rPT2 -0.10152183 0.00019499
#
# E+PT2 -247.51318408 0.00019781
# E+rPT2 -247.51171240 0.00019499
# ============ =============================
N_det = 163840
N_states = 1
* State 1
< S^2 > = 3.145095605400779E-003
E = -247.410190569037
Variance = 0.768560584959240 +/- 1.836027769491303E-003
PT norm = 0.120400058924095 +/- 9.891402744751755E-005
PT2 = -0.102993507858721 +/- 1.978140009884776E-004
rPT2 = -0.101521829730962 +/- 1.949874292494271E-004
E+PT2 = -247.513184076895 +/- 1.978140009884776E-004
E+rPT2 = -247.511712398767 +/- 1.949874292494271E-004
-----
Energy components
=================
State 1
---------
Vnn = 206.521977569841
Ven = -988.842545182687
Vee = 287.756199622920
Vecp = 0.000000000000000E+000
T = 247.154177420889
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1131 -247.59056074
-0.1295 -247.58307002
-0.1524 -247.57973157
-0.1863 -247.57375036
-0.2263 -247.57077739
-0.2682 -247.56821549
-0.3127 -247.56380995
=========== ===================
* Number of unique alpha determinants 48622
* Number of unique beta determinants 48624
.. >>>>> [ RES MEM : 5.126095 GB ] [ VIRT MEM : 16.079773 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 238.379915 s ] [ CPU TIME: 29708.889398 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) 0.7143521048128605
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -247.4101905690 0.003145 0.265E-02
1 -247.4262568979 0.002608 0.263E-03
2 -247.4266964303 0.002709 0.376E-04
3 -247.4267724491 0.002748 0.269E-05
4 -247.4267840323 0.002753 0.356E-06
5 -247.4267860054 0.002758 0.745E-07
6 -247.4267864205 0.002760 0.174E-07
7 -247.4267865185 0.002760 0.352E-08
8 -247.4267865365 0.002759 0.620E-09
9 -247.4267865397 0.002759 0.108E-09
10 -247.4267865402 0.002759 0.196E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 5.059433 GB ] [ VIRT MEM : 16.116047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 256.796030 s ] [ CPU TIME: 32066.841031 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.727409 GB ] [ VIRT MEM : 15.686348 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 256.825202 s ] [ CPU TIME: 32070.573102 s ] <<<<< ..
* Energy of state 1 -247.4267865402033
* S^2 of state 1 0.2759014226001357E-02
* Saved determinants 327680
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 4.719505 GB ] [ VIRT MEM : 15.682926 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 258.718146 s ] [ CPU TIME: 32155.933516 s ] <<<<< ..
* Number of generators 327680
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.697426 GB ] [ VIRT MEM : 15.658482 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 258.804803 s ] [ CPU TIME: 32167.026275 s ] <<<<< ..
* Number of selectors 327680
* pt2_n_tasks_max 33
* PT2 Energy denominator -247.4267865402033
.. >>>>> [ RES MEM : 4.736340 GB ] [ VIRT MEM : 15.698532 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 258.890183 s ] [ CPU TIME: 32177.951764 s ] <<<<< ..
* Number of generators 327680
* Number of comb teeth 100
.. >>>>> [ RES MEM : 4.736340 GB ] [ VIRT MEM : 15.698532 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 258.895173 s ] [ CPU TIME: 32178.590361 s ] <<<<< ..
* Number of selectors 327680
* pt2_n_tasks_max 33
* Number of tasks 379244
* Number of fragmented tasks 9650
* Number of threads for PT2 128
* Memory (Gb) 6.299252076447010
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -247.521310 0.207E-02 0.725281 0.197E-01 0.012831 0.230E-03 40.5362
4 -247.521374 0.139E-02 0.726432 0.132E-01 0.012831 0.154E-03 49.6095
5 -247.521070 0.110E-02 0.723594 0.104E-01 0.012802 0.120E-03 57.6623
6 -247.521343 0.893E-03 0.727814 0.933E-02 0.012805 0.913E-04 66.0274
7 -247.520523 0.107E-02 0.721836 0.958E-02 0.012686 0.134E-03 73.3178
8 -247.520764 0.954E-03 0.724046 0.855E-02 0.012714 0.119E-03 80.8180
9 -247.520160 0.103E-02 0.717731 0.986E-02 0.012659 0.117E-03 87.1138
10 -247.519576 0.109E-02 0.711347 0.109E-01 0.012610 0.116E-03 88.8458
11 -247.519286 0.103E-02 0.708749 0.103E-01 0.012574 0.110E-03 91.7285
12 -247.519276 0.939E-03 0.708092 0.938E-02 0.012582 0.100E-03 96.1428
13 -247.519152 0.857E-03 0.706752 0.858E-02 0.012568 0.920E-04 98.2545
14 -247.519497 0.867E-03 0.709604 0.845E-02 0.012611 0.955E-04 103.8807
15 -247.519695 0.833E-03 0.711340 0.808E-02 0.012633 0.917E-04 106.7795
17 -247.519600 0.805E-03 0.709986 0.782E-02 0.012630 0.870E-04 109.1374
18 -247.519644 0.760E-03 0.710715 0.740E-02 0.012631 0.819E-04 113.5693
19 -247.519672 0.719E-03 0.710718 0.700E-02 0.012637 0.776E-04 118.7396
20 -247.519363 0.739E-03 0.708450 0.704E-02 0.012594 0.819E-04 124.6960
22 -247.519383 0.669E-03 0.708631 0.638E-02 0.012597 0.743E-04 128.5521
23 -247.519320 0.661E-03 0.707735 0.617E-02 0.012594 0.753E-04 130.6273
24 -247.519319 0.633E-03 0.708207 0.592E-02 0.012588 0.724E-04 134.0046
25 -247.519502 0.634E-03 0.709949 0.595E-02 0.012607 0.722E-04 136.0274
26 -247.519636 0.614E-03 0.711444 0.585E-02 0.012617 0.685E-04 137.2453
27 -247.519720 0.596E-03 0.712073 0.566E-02 0.012628 0.669E-04 142.5594
28 -247.519746 0.575E-03 0.712213 0.546E-02 0.012631 0.645E-04 147.9681
29 -247.519882 0.571E-03 0.713267 0.537E-02 0.012649 0.648E-04 153.6129
30 -247.519915 0.553E-03 0.713601 0.520E-02 0.012652 0.627E-04 156.4028
31 -247.519991 0.540E-03 0.714307 0.508E-02 0.012659 0.610E-04 158.7184
32 -247.519999 0.548E-03 0.714474 0.506E-02 0.012657 0.628E-04 162.8629
33 -247.520042 0.533E-03 0.714724 0.491E-02 0.012663 0.611E-04 164.6540
34 -247.520116 0.527E-03 0.715473 0.479E-02 0.012668 0.613E-04 170.0990
35 -247.520149 0.512E-03 0.715667 0.466E-02 0.012674 0.597E-04 171.5306
36 -247.519984 0.482E-03 0.714153 0.438E-02 0.012655 0.566E-04 173.3035
37 -247.519976 0.469E-03 0.713826 0.428E-02 0.012659 0.552E-04 174.7874
38 -247.520009 0.458E-03 0.713965 0.416E-02 0.012665 0.541E-04 175.9397
39 -247.520114 0.446E-03 0.714968 0.408E-02 0.012676 0.523E-04 177.5425
40 -247.520152 0.436E-03 0.715104 0.398E-02 0.012684 0.515E-04 179.1323
41 -247.520189 0.427E-03 0.715622 0.391E-02 0.012687 0.503E-04 182.2395
42 -247.520130 0.404E-03 0.715037 0.376E-02 0.012682 0.466E-04 185.7875
43 -247.520029 0.407E-03 0.714064 0.380E-02 0.012671 0.468E-04 189.3694
45 -247.520164 0.376E-03 0.715517 0.351E-02 0.012683 0.430E-04 192.3973
47 -247.520218 0.361E-03 0.716153 0.339E-02 0.012686 0.412E-04 196.2130
48 -247.520271 0.362E-03 0.716549 0.331E-02 0.012693 0.432E-04 197.5791
50 -247.520338 0.320E-03 0.717120 0.299E-02 0.012701 0.380E-04 200.2202
51 -247.520292 0.317E-03 0.716739 0.296E-02 0.012695 0.378E-04 202.3303
52 -247.520352 0.317E-03 0.717384 0.297E-02 0.012701 0.376E-04 204.0920
54 -247.520314 0.311E-03 0.717029 0.292E-02 0.012697 0.369E-04 206.8080
55 -247.520370 0.310E-03 0.717690 0.294E-02 0.012702 0.365E-04 208.4577
56 -247.520305 0.287E-03 0.717021 0.275E-02 0.012696 0.340E-04 209.5987
58 -247.520236 0.282E-03 0.716613 0.267E-02 0.012684 0.338E-04 211.4166
60 -247.520198 0.260E-03 0.716205 0.250E-02 0.012681 0.308E-04 212.5657
61 -247.520129 0.265E-03 0.715675 0.251E-02 0.012672 0.317E-04 214.1760
62 -247.520214 0.266E-03 0.716296 0.251E-02 0.012684 0.316E-04 215.7042
63 -247.520217 0.262E-03 0.716194 0.247E-02 0.012686 0.312E-04 217.1351
65 -247.520195 0.246E-03 0.715854 0.236E-02 0.012686 0.294E-04 218.3158
67 -247.520178 0.242E-03 0.715553 0.231E-02 0.012686 0.292E-04 219.6617
68 -247.520184 0.239E-03 0.715600 0.228E-02 0.012687 0.288E-04 221.2228
69 -247.520160 0.236E-03 0.715478 0.225E-02 0.012683 0.286E-04 222.5285
71 -247.520198 0.238E-03 0.715752 0.228E-02 0.012688 0.282E-04 224.5878
74 -247.520233 0.239E-03 0.716213 0.231E-02 0.012689 0.281E-04 227.1065
75 -247.520237 0.236E-03 0.716219 0.228E-02 0.012690 0.277E-04 228.2090
76 -247.520244 0.233E-03 0.716304 0.225E-02 0.012691 0.274E-04 229.7736
77 -247.520254 0.230E-03 0.716447 0.222E-02 0.012691 0.270E-04 231.2449
78 -247.520258 0.225E-03 0.716430 0.220E-02 0.012693 0.258E-04 232.4087
80 -247.520275 0.220E-03 0.716570 0.215E-02 0.012695 0.253E-04 234.6579
82 -247.520225 0.219E-03 0.716133 0.212E-02 0.012689 0.253E-04 236.9864
84 -247.520170 0.212E-03 0.715606 0.206E-02 0.012683 0.244E-04 238.3581
85 -247.520182 0.210E-03 0.715785 0.205E-02 0.012684 0.241E-04 239.7722
86 -247.520191 0.208E-03 0.715871 0.202E-02 0.012685 0.239E-04 241.1989
87 -247.520199 0.206E-03 0.715894 0.200E-02 0.012687 0.236E-04 242.9147
89 -247.520226 0.218E-03 0.716343 0.215E-02 0.012687 0.246E-04 244.1875
91 -247.520198 0.214E-03 0.716043 0.212E-02 0.012685 0.242E-04 246.0892
92 -247.520173 0.214E-03 0.715760 0.208E-02 0.012682 0.246E-04 247.3291
93 -247.520188 0.212E-03 0.715970 0.207E-02 0.012683 0.243E-04 248.9217
96 -247.520192 0.209E-03 0.715937 0.203E-02 0.012684 0.241E-04 250.9676
98 -247.520181 0.208E-03 0.715829 0.203E-02 0.012683 0.238E-04 252.7212
100 -247.520275 0.207E-03 0.716816 0.207E-02 0.012692 0.229E-04 254.6899
103 -247.520253 0.205E-03 0.716661 0.203E-02 0.012689 0.228E-04 256.2305
104 -247.520222 0.205E-03 0.716350 0.204E-02 0.012686 0.228E-04 257.6671
105 -247.520237 0.204E-03 0.716505 0.203E-02 0.012688 0.226E-04 259.0976
109 -247.520220 0.191E-03 0.716487 0.194E-02 0.012684 0.206E-04 260.9191
110 -247.520203 0.190E-03 0.716357 0.193E-02 0.012681 0.206E-04 262.1664
111 -247.520217 0.189E-03 0.716460 0.191E-02 0.012683 0.204E-04 263.8364
113 -247.520166 0.190E-03 0.715944 0.192E-02 0.012678 0.204E-04 265.6445
114 -247.520173 0.187E-03 0.716052 0.190E-02 0.012678 0.199E-04 266.8797
115 -247.520156 0.186E-03 0.715893 0.189E-02 0.012676 0.198E-04 268.1495
117 -247.520163 0.186E-03 0.716001 0.189E-02 0.012677 0.197E-04 269.1705
119 -247.520142 0.184E-03 0.715837 0.187E-02 0.012674 0.196E-04 270.1914
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.267376403855925E-002
-------
.. >>>>> [ RES MEM : 8.087395 GB ] [ VIRT MEM : 19.553516 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 530.570523 s ] [ CPU TIME: 66809.178771 s ] <<<<< ..
* Number of generators 327680
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 8.087395 GB ] [ VIRT MEM : 19.553516 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 530.605553 s ] [ CPU TIME: 66813.661233 s ] <<<<< ..
* Number of selectors 327680
* pt2_n_tasks_max 33
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8853097395492966
Summary at N_det = 327680
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -247.42678654
# PT2 -0.09335507 0.00018443
# rPT2 -0.09218672 0.00018212
#
# E+PT2 -247.52014161 0.00018443
# E+rPT2 -247.51897326 0.00018212
# ============ =============================
N_det = 327680
N_states = 1
* State 1
< S^2 > = 2.759014226001357E-003
E = -247.426786540203
Variance = 0.715837069580888 +/- 1.873943340256405E-003
PT norm = 0.112577813260692 +/- 8.694599984764011E-005
PT2 = -9.335507107458457E-002 +/- 1.844271745897922E-004
rPT2 = -9.218671835861833E-002 +/- 1.821190408392666E-004
E+PT2 = -247.520141611278 +/- 1.844271745897922E-004
E+rPT2 = -247.518973258562 +/- 1.821190408392666E-004
-----
Energy components
=================
State 1
---------
Vnn = 206.521977569841
Ven = -988.832076371929
Vee = 287.712238221886
Vecp = 0.000000000000000E+000
T = 247.171074039998
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1015 -247.59067619
-0.1131 -247.59061429
-0.1295 -247.58562304
-0.1524 -247.58208178
-0.1863 -247.57643610
-0.2263 -247.57316966
-0.2682 -247.57046733
=========== ===================
* Number of unique alpha determinants 83158
* Number of unique beta determinants 83162
.. >>>>> [ RES MEM : 4.704258 GB ] [ VIRT MEM : 15.631287 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 534.934080 s ] [ CPU TIME: 67361.781593 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) 1.354624163359404
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -247.4267865402 0.002759 0.214E-02
1 -247.4408458360 0.002563 0.250E-03
2 -247.4412214911 0.002675 0.281E-04
3 -247.4412899725 0.002724 0.254E-05
4 -247.4413028212 0.002732 0.468E-06
5 -247.4413056648 0.002737 0.116E-06
6 -247.4413063309 0.002740 0.262E-07
7 -247.4413064787 0.002741 0.509E-08
8 -247.4413065051 0.002740 0.937E-09
9 -247.4413065100 0.002740 0.171E-09
10 -247.4413065109 0.002740 0.332E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 5.446869 GB ] [ VIRT MEM : 16.571362 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 575.252699 s ] [ CPU TIME: 72509.126059 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.782772 GB ] [ VIRT MEM : 15.711975 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 575.314902 s ] [ CPU TIME: 72517.088456 s ] <<<<< ..
* Energy of state 1 -247.4413065108678
* S^2 of state 1 0.2739882368439256E-02
* Saved determinants 655360
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 4.767761 GB ] [ VIRT MEM : 15.707966 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 579.375867 s ] [ CPU TIME: 72623.827800 s ] <<<<< ..
* Number of generators 655349
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.640919 GB ] [ VIRT MEM : 15.569450 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 579.597560 s ] [ CPU TIME: 72652.202023 s ] <<<<< ..
* Number of selectors 655349
* pt2_n_tasks_max 66
* PT2 Energy denominator -247.4413065108678
.. >>>>> [ RES MEM : 4.723206 GB ] [ VIRT MEM : 15.654823 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 579.781970 s ] [ CPU TIME: 72675.804202 s ] <<<<< ..
* Number of generators 655349
* Number of comb teeth 100
.. >>>>> [ RES MEM : 4.723206 GB ] [ VIRT MEM : 15.654823 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 579.790831 s ] [ CPU TIME: 72676.938469 s ] <<<<< ..
* Number of selectors 655349
* pt2_n_tasks_max 66
* Number of tasks 754271
* Number of fragmented tasks 10312
* Number of threads for PT2 128
* Memory (Gb) 12.58717015843838
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -247.526233 0.167E-02 0.660073 0.144E-01 0.011293 0.212E-03 102.2184
4 -247.528257 0.249E-02 0.681601 0.255E-01 0.011485 0.255E-03 123.6266
5 -247.527354 0.211E-02 0.674057 0.209E-01 0.011368 0.230E-03 143.3330
6 -247.527545 0.171E-02 0.677372 0.172E-01 0.011368 0.185E-03 164.1246
7 -247.527554 0.144E-02 0.676795 0.144E-01 0.011381 0.158E-03 179.0264
8 -247.527706 0.122E-02 0.678757 0.127E-01 0.011393 0.125E-03 197.4189
9 -247.527675 0.105E-02 0.678125 0.109E-01 0.011390 0.108E-03 217.1788
10 -247.528071 0.102E-02 0.682278 0.106E-01 0.011427 0.103E-03 221.1041
11 -247.528173 0.924E-03 0.682304 0.955E-02 0.011455 0.976E-04 227.1188
12 -247.527791 0.885E-03 0.678377 0.937E-02 0.011417 0.891E-04 241.5413
13 -247.527740 0.821E-03 0.677415 0.871E-02 0.011416 0.828E-04 246.7962
14 -247.527784 0.755E-03 0.677276 0.797E-02 0.011429 0.778E-04 260.0486
15 -247.527723 0.705E-03 0.677226 0.741E-02 0.011416 0.735E-04 271.0707
17 -247.527623 0.643E-03 0.676060 0.695E-02 0.011407 0.637E-04 276.8153
18 -247.527498 0.618E-03 0.674677 0.669E-02 0.011395 0.612E-04 288.0710
19 -247.527382 0.599E-03 0.674609 0.637E-02 0.011369 0.606E-04 303.2350
20 -247.527144 0.617E-03 0.672511 0.641E-02 0.011341 0.642E-04 317.4603
21 -247.527123 0.587E-03 0.672370 0.609E-02 0.011337 0.612E-04 319.8626
22 -247.527071 0.538E-03 0.671544 0.567E-02 0.011335 0.557E-04 326.1863
23 -247.526922 0.536E-03 0.670201 0.559E-02 0.011319 0.556E-04 330.7458
24 -247.526845 0.518E-03 0.669216 0.544E-02 0.011314 0.534E-04 339.9308
25 -247.526934 0.486E-03 0.670163 0.504E-02 0.011322 0.510E-04 345.4697
26 -247.526815 0.482E-03 0.668903 0.501E-02 0.011310 0.505E-04 348.7140
27 -247.526665 0.488E-03 0.667480 0.503E-02 0.011295 0.510E-04 362.2464
28 -247.526627 0.472E-03 0.667121 0.486E-02 0.011291 0.493E-04 374.9040
29 -247.526667 0.457E-03 0.667308 0.469E-02 0.011298 0.480E-04 386.7076
30 -247.526551 0.456E-03 0.666402 0.462E-02 0.011284 0.485E-04 398.0106
31 -247.526414 0.462E-03 0.665065 0.466E-02 0.011269 0.493E-04 403.9068
32 -247.526526 0.471E-03 0.666357 0.483E-02 0.011278 0.488E-04 413.4467
33 -247.526447 0.463E-03 0.665671 0.473E-02 0.011269 0.483E-04 417.2480
34 -247.526307 0.459E-03 0.664368 0.464E-02 0.011254 0.486E-04 430.5225
35 -247.526279 0.446E-03 0.663830 0.454E-02 0.011254 0.471E-04 437.1143
36 -247.526274 0.431E-03 0.663820 0.440E-02 0.011253 0.456E-04 440.3884
37 -247.526242 0.421E-03 0.663297 0.432E-02 0.011252 0.443E-04 443.8839
38 -247.526294 0.413E-03 0.663968 0.425E-02 0.011256 0.433E-04 445.9221
39 -247.526409 0.387E-03 0.664927 0.397E-02 0.011271 0.413E-04 451.0014
40 -247.526335 0.385E-03 0.664173 0.394E-02 0.011263 0.409E-04 455.5304
41 -247.526432 0.388E-03 0.665058 0.395E-02 0.011275 0.415E-04 463.8456
42 -247.526416 0.374E-03 0.665099 0.389E-02 0.011270 0.392E-04 472.9692
43 -247.526362 0.369E-03 0.664667 0.382E-02 0.011263 0.390E-04 483.2089
44 -247.526338 0.361E-03 0.664333 0.374E-02 0.011262 0.381E-04 486.1034
45 -247.526316 0.359E-03 0.663811 0.376E-02 0.011264 0.376E-04 490.0463
46 -247.526359 0.354E-03 0.664176 0.370E-02 0.011269 0.370E-04 492.5705
47 -247.526311 0.350E-03 0.663763 0.364E-02 0.011264 0.366E-04 503.1347
48 -247.526273 0.345E-03 0.663349 0.354E-02 0.011261 0.369E-04 506.9513
49 -247.526243 0.339E-03 0.663124 0.348E-02 0.011257 0.363E-04 510.8045
50 -247.526209 0.318E-03 0.662667 0.323E-02 0.011256 0.350E-04 515.4538
51 -247.526156 0.316E-03 0.662247 0.320E-02 0.011248 0.351E-04 521.8871
52 -247.526121 0.312E-03 0.661958 0.315E-02 0.011244 0.347E-04 524.3954
53 -247.526098 0.308E-03 0.661684 0.315E-02 0.011243 0.339E-04 527.0188
54 -247.526075 0.304E-03 0.661493 0.310E-02 0.011239 0.334E-04 532.4514
55 -247.526156 0.309E-03 0.662177 0.312E-02 0.011249 0.342E-04 537.0775
56 -247.526079 0.301E-03 0.661396 0.304E-02 0.011243 0.335E-04 538.9423
58 -247.526103 0.297E-03 0.661614 0.302E-02 0.011246 0.330E-04 545.4437
60 -247.526011 0.295E-03 0.660755 0.299E-02 0.011236 0.324E-04 551.0473
61 -247.526009 0.290E-03 0.660837 0.294E-02 0.011234 0.319E-04 552.9593
62 -247.525983 0.286E-03 0.660646 0.290E-02 0.011231 0.316E-04 558.3150
63 -247.525918 0.289E-03 0.660054 0.292E-02 0.011223 0.320E-04 562.3542
64 -247.525910 0.278E-03 0.660043 0.282E-02 0.011221 0.307E-04 565.2713
67 -247.525869 0.274E-03 0.659614 0.277E-02 0.011217 0.302E-04 569.9451
68 -247.525873 0.270E-03 0.659716 0.273E-02 0.011217 0.297E-04 572.1026
69 -247.525927 0.271E-03 0.660360 0.276E-02 0.011220 0.295E-04 577.1165
71 -247.525919 0.277E-03 0.660300 0.282E-02 0.011220 0.301E-04 582.5740
73 -247.525978 0.273E-03 0.660767 0.277E-02 0.011228 0.298E-04 585.1527
74 -247.526030 0.275E-03 0.661206 0.277E-02 0.011234 0.301E-04 590.8752
75 -247.525987 0.274E-03 0.660915 0.274E-02 0.011228 0.303E-04 593.2441
76 -247.526007 0.271E-03 0.660954 0.271E-02 0.011232 0.302E-04 597.2356
77 -247.525976 0.268E-03 0.660891 0.269E-02 0.011225 0.294E-04 600.6662
78 -247.525960 0.265E-03 0.660779 0.266E-02 0.011223 0.291E-04 604.8695
80 -247.525986 0.259E-03 0.661036 0.260E-02 0.011226 0.284E-04 610.1337
81 -247.525987 0.256E-03 0.661093 0.257E-02 0.011226 0.281E-04 612.5058
82 -247.526005 0.254E-03 0.661247 0.255E-02 0.011228 0.278E-04 616.3831
84 -247.526049 0.254E-03 0.661910 0.256E-02 0.011230 0.278E-04 620.8992
85 -247.526102 0.266E-03 0.662534 0.266E-02 0.011234 0.291E-04 624.0080
86 -247.526087 0.263E-03 0.662343 0.264E-02 0.011233 0.288E-04 627.6812
87 -247.526091 0.260E-03 0.662402 0.261E-02 0.011233 0.284E-04 631.8612
89 -247.526039 0.257E-03 0.661819 0.258E-02 0.011229 0.280E-04 635.1324
90 -247.526022 0.255E-03 0.661622 0.256E-02 0.011227 0.277E-04 636.7794
91 -247.526050 0.253E-03 0.661972 0.256E-02 0.011230 0.275E-04 641.8225
92 -247.526091 0.249E-03 0.662330 0.251E-02 0.011234 0.271E-04 645.1881
93 -247.526141 0.251E-03 0.662754 0.252E-02 0.011240 0.275E-04 648.3206
95 -247.526187 0.251E-03 0.663286 0.252E-02 0.011244 0.273E-04 650.2179
96 -247.526228 0.251E-03 0.663636 0.252E-02 0.011249 0.275E-04 655.4567
97 -247.526216 0.249E-03 0.663424 0.250E-02 0.011249 0.272E-04 657.6332
98 -247.526285 0.256E-03 0.664227 0.260E-02 0.011255 0.275E-04 660.6779
100 -247.526252 0.247E-03 0.663983 0.250E-02 0.011250 0.269E-04 662.6369
101 -247.526271 0.245E-03 0.664169 0.248E-02 0.011252 0.267E-04 665.7086
103 -247.526249 0.242E-03 0.663894 0.246E-02 0.011251 0.262E-04 669.3191
104 -247.526282 0.242E-03 0.664220 0.246E-02 0.011254 0.261E-04 675.8982
105 -247.526272 0.240E-03 0.664128 0.243E-02 0.011253 0.259E-04 679.3751
107 -247.526277 0.236E-03 0.664302 0.240E-02 0.011252 0.253E-04 682.0056
109 -247.526273 0.232E-03 0.664291 0.237E-02 0.011251 0.248E-04 684.5914
110 -247.526275 0.230E-03 0.664335 0.235E-02 0.011251 0.246E-04 687.3605
111 -247.526258 0.228E-03 0.664108 0.234E-02 0.011250 0.244E-04 691.0977
112 -247.526273 0.227E-03 0.664291 0.233E-02 0.011251 0.242E-04 692.6348
113 -247.526251 0.226E-03 0.664079 0.232E-02 0.011249 0.241E-04 696.5886
114 -247.526286 0.227E-03 0.664437 0.232E-02 0.011252 0.241E-04 700.5044
115 -247.526307 0.222E-03 0.664730 0.228E-02 0.011253 0.236E-04 703.8548
118 -247.526323 0.217E-03 0.664819 0.222E-02 0.011255 0.230E-04 705.7805
119 -247.526295 0.217E-03 0.664522 0.222E-02 0.011252 0.230E-04 708.8286
120 -247.526332 0.218E-03 0.664900 0.224E-02 0.011256 0.231E-04 713.3444
122 -247.526334 0.215E-03 0.664892 0.220E-02 0.011257 0.228E-04 716.3792
123 -247.526353 0.214E-03 0.665081 0.219E-02 0.011259 0.227E-04 720.8444
124 -247.526344 0.212E-03 0.665026 0.218E-02 0.011257 0.225E-04 725.0976
125 -247.526325 0.211E-03 0.664863 0.216E-02 0.011255 0.225E-04 729.5388
126 -247.526333 0.206E-03 0.664999 0.213E-02 0.011254 0.214E-04 736.0235
128 -247.526298 0.204E-03 0.664628 0.212E-02 0.011250 0.212E-04 739.9498
131 -247.526272 0.201E-03 0.664409 0.208E-02 0.011247 0.209E-04 743.1596
132 -247.526253 0.201E-03 0.664236 0.208E-02 0.011245 0.209E-04 744.9793
134 -247.526337 0.207E-03 0.665054 0.212E-02 0.011254 0.217E-04 749.5196
136 -247.526328 0.205E-03 0.665012 0.210E-02 0.011252 0.215E-04 754.3076
137 -247.526346 0.204E-03 0.665214 0.209E-02 0.011254 0.214E-04 757.7317
138 -247.526345 0.203E-03 0.665155 0.208E-02 0.011254 0.213E-04 761.0112
140 -247.526325 0.201E-03 0.665004 0.205E-02 0.011252 0.211E-04 762.4784
141 -247.526312 0.193E-03 0.664889 0.200E-02 0.011250 0.200E-04 765.2997
142 -247.526289 0.193E-03 0.664673 0.200E-02 0.011248 0.201E-04 769.0830
143 -247.526282 0.192E-03 0.664572 0.199E-02 0.011247 0.199E-04 772.0905
144 -247.526288 0.191E-03 0.664637 0.198E-02 0.011248 0.198E-04 774.2083
146 -247.526280 0.189E-03 0.664584 0.196E-02 0.011247 0.196E-04 776.5507
147 -247.526291 0.188E-03 0.664713 0.195E-02 0.011248 0.195E-04 781.0466
148 -247.526308 0.186E-03 0.664839 0.194E-02 0.011250 0.191E-04 782.2473
149 -247.526305 0.185E-03 0.664805 0.193E-02 0.011249 0.189E-04 784.2575
150 -247.526297 0.184E-03 0.664743 0.191E-02 0.011248 0.188E-04 785.5666
151 -247.526302 0.183E-03 0.664757 0.190E-02 0.011249 0.187E-04 787.9260
152 -247.526286 0.182E-03 0.664602 0.189E-02 0.011247 0.187E-04 792.8198
153 -247.526286 0.181E-03 0.664593 0.188E-02 0.011248 0.186E-04 796.6360
154 -247.526284 0.180E-03 0.664540 0.187E-02 0.011248 0.185E-04 799.3367
155 -247.526300 0.179E-03 0.664671 0.186E-02 0.011250 0.184E-04 803.0644
156 -247.526276 0.182E-03 0.664550 0.189E-02 0.011246 0.186E-04 805.4250
157 -247.526274 0.181E-03 0.664535 0.188E-02 0.011246 0.184E-04 809.9907
159 -247.526262 0.179E-03 0.664396 0.186E-02 0.011244 0.182E-04 812.3331
160 -247.526251 0.178E-03 0.664284 0.185E-02 0.011243 0.181E-04 817.1817
163 -247.526231 0.176E-03 0.664062 0.183E-02 0.011242 0.179E-04 821.6201
165 -247.526228 0.174E-03 0.664054 0.181E-02 0.011241 0.177E-04 824.7676
167 -247.526189 0.170E-03 0.663681 0.177E-02 0.011237 0.173E-04 826.3095
168 -247.526191 0.169E-03 0.663681 0.176E-02 0.011237 0.172E-04 828.9716
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.123719018289454E-002
-------
.. >>>>> [ RES MEM : 4.213680 GB ] [ VIRT MEM : 15.172554 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1414.413239 s ] [ CPU TIME: 178685.308365 s ] <<<<< ..
* Number of generators 655349
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.213680 GB ] [ VIRT MEM : 15.172554 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1414.440217 s ] [ CPU TIME: 178688.762450 s ] <<<<< ..
* Number of selectors 655349
* pt2_n_tasks_max 66
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8963772469080008
Summary at N_det = 655360
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -247.44130651
# PT2 -0.08488419 0.00016901
# rPT2 -0.08394093 0.00016713
#
# E+PT2 -247.52619070 0.00016901
# E+rPT2 -247.52524744 0.00016713
# ============ =============================
N_det = 655360
N_states = 1
* State 1
< S^2 > = 2.739882368439256E-003
E = -247.441306510868
Variance = 0.663680580243837 +/- 1.759809826727818E-003
PT norm = 0.106005613921596 +/- 8.104341181738505E-005
PT2 = -8.488419097311554E-002 +/- 1.690108912697454E-004
rPT2 = -8.394093076992472E-002 +/- 1.671327883413561E-004
E+PT2 = -247.526190701841 +/- 1.690108912697454E-004
E+rPT2 = -247.525247441638 +/- 1.671327883413561E-004
-----
Energy components
=================
State 1
---------
Vnn = 206.521977569841
Ven = -988.832265352433
Vee = 287.677290477981
Vecp = 0.000000000000000E+000
T = 247.191690793743
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0922 -247.58911772
-0.1015 -247.58991197
-0.1131 -247.59020482
-0.1295 -247.58681753
-0.1524 -247.58362863
-0.1863 -247.57846158
-0.2263 -247.57512112
=========== ===================
* Number of unique alpha determinants 136706
* Number of unique beta determinants 136703
.. >>>>> [ RES MEM : 3.097099 GB ] [ VIRT MEM : 14.358059 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1425.280028 s ] [ CPU TIME: 180055.498610 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) 2.553641837090254
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -247.4413065109 0.002740 0.187E-02
1 -247.4543678033 0.002720 0.250E-03
2 -247.4547161879 0.002849 0.240E-04
3 -247.4547827803 0.002915 0.266E-05
4 -247.4547977710 0.002932 0.629E-06
5 -247.4548018808 0.002940 0.175E-06
6 -247.4548029039 0.002943 0.394E-07
7 -247.4548031276 0.002943 0.793E-08
8 -247.4548031695 0.002943 0.156E-08
9 -247.4548031780 0.002942 0.312E-09
10 -247.4548031796 0.002942 0.657E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.643108 GB ] [ VIRT MEM : 16.309135 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1523.623855 s ] [ CPU TIME: 192557.765829 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.314949 GB ] [ VIRT MEM : 14.590374 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1523.766191 s ] [ CPU TIME: 192575.982309 s ] <<<<< ..
* Energy of state 1 -247.4548031796456
* S^2 of state 1 0.2942258396744880E-02
* Saved determinants 1310720
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.997269 GB ] [ VIRT MEM : 14.257305 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1531.936401 s ] [ CPU TIME: 192723.350408 s ] <<<<< ..
* Number of generators 1310707
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.020752 GB ] [ VIRT MEM : 14.268055 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1532.374419 s ] [ CPU TIME: 192779.413126 s ] <<<<< ..
* Number of selectors 1310707
* pt2_n_tasks_max 132
* PT2 Energy denominator -247.4548031796456
.. >>>>> [ RES MEM : 3.216297 GB ] [ VIRT MEM : 14.478992 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1532.792016 s ] [ CPU TIME: 192832.861610 s ] <<<<< ..
* Number of generators 1310707
* Number of comb teeth 100
.. >>>>> [ RES MEM : 3.226112 GB ] [ VIRT MEM : 14.489738 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1532.813938 s ] [ CPU TIME: 192835.667679 s ] <<<<< ..
* Number of selectors 1310707
* pt2_n_tasks_max 132
* Number of tasks 1475496
* Number of fragmented tasks 10925
* Number of threads for PT2 128
* Memory (Gb) 25.16300701308996
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -247.532246 0.126E-02 0.615407 0.124E-01 0.010060 0.186E-03 512.3368
4 -247.531368 0.127E-02 0.608839 0.109E-01 0.009936 0.185E-03 622.8725
5 -247.530339 0.146E-02 0.596768 0.153E-01 0.009858 0.162E-03 724.0352
6 -247.531518 0.171E-02 0.608883 0.178E-01 0.009974 0.179E-03 825.1137
7 -247.532131 0.156E-02 0.615403 0.163E-01 0.010033 0.159E-03 914.6106
8 -247.532063 0.136E-02 0.615472 0.140E-01 0.010015 0.144E-03 1014.3749
9 -247.532013 0.119E-02 0.614832 0.122E-01 0.010009 0.127E-03 1101.0887
10 -247.532039 0.101E-02 0.614869 0.105E-01 0.010012 0.104E-03 1119.1787
11 -247.532412 0.967E-03 0.619002 0.103E-01 0.010047 0.962E-04 1144.8555
12 -247.532310 0.860E-03 0.616633 0.954E-02 0.010056 0.825E-04 1199.4335
13 -247.532665 0.868E-03 0.620232 0.949E-02 0.010091 0.840E-04 1223.7410
14 -247.532545 0.812E-03 0.618699 0.891E-02 0.010085 0.779E-04 1292.7907
15 -247.532494 0.756E-03 0.617561 0.837E-02 0.010090 0.726E-04 1346.1653
16 -247.532400 0.712E-03 0.616616 0.786E-02 0.010079 0.684E-04 1350.3009
17 -247.532166 0.709E-03 0.614236 0.776E-02 0.010056 0.684E-04 1369.1234
18 -247.532192 0.669E-03 0.614437 0.730E-02 0.010060 0.652E-04 1421.8814
19 -247.531930 0.685E-03 0.612123 0.728E-02 0.010029 0.693E-04 1496.6161
20 -247.531919 0.650E-03 0.612780 0.694E-02 0.010018 0.666E-04 1569.7735
21 -247.531763 0.621E-03 0.610973 0.654E-02 0.010006 0.641E-04 1580.6794
22 -247.531776 0.592E-03 0.611177 0.623E-02 0.010005 0.611E-04 1603.2172
23 -247.531738 0.567E-03 0.611416 0.596E-02 0.009994 0.594E-04 1624.8664
24 -247.532017 0.586E-03 0.614434 0.621E-02 0.010020 0.600E-04 1663.4004
25 -247.531880 0.579E-03 0.612880 0.616E-02 0.010009 0.587E-04 1681.8867
26 -247.531902 0.557E-03 0.612914 0.591E-02 0.010012 0.565E-04 1696.2595
27 -247.531724 0.563E-03 0.611015 0.592E-02 0.009995 0.580E-04 1764.0484
28 -247.531597 0.558E-03 0.610077 0.578E-02 0.009976 0.589E-04 1826.7383
29 -247.531740 0.557E-03 0.611329 0.571E-02 0.009993 0.594E-04 1880.9594
30 -247.531765 0.539E-03 0.611672 0.553E-02 0.009995 0.574E-04 1929.0367
31 -247.531888 0.535E-03 0.612786 0.546E-02 0.010008 0.572E-04 1946.1507
32 -247.532042 0.542E-03 0.614132 0.550E-02 0.010027 0.580E-04 1997.4306
33 -247.532138 0.534E-03 0.615288 0.546E-02 0.010034 0.565E-04 2013.8876
34 -247.532271 0.528E-03 0.616612 0.542E-02 0.010047 0.554E-04 2077.3676
35 -247.532105 0.539E-03 0.614848 0.555E-02 0.010032 0.558E-04 2100.8507
36 -247.532140 0.525E-03 0.615436 0.543E-02 0.010032 0.543E-04 2120.3453
37 -247.532161 0.503E-03 0.615529 0.523E-02 0.010036 0.519E-04 2137.3097
38 -247.532134 0.490E-03 0.615086 0.511E-02 0.010036 0.505E-04 2148.7699
39 -247.532313 0.510E-03 0.616726 0.524E-02 0.010056 0.530E-04 2169.1929
40 -247.532315 0.486E-03 0.616597 0.503E-02 0.010058 0.500E-04 2194.6735
41 -247.532351 0.476E-03 0.617123 0.493E-02 0.010060 0.487E-04 2235.8199
42 -247.532391 0.466E-03 0.617441 0.483E-02 0.010065 0.478E-04 2271.0997
43 -247.532313 0.460E-03 0.616660 0.478E-02 0.010056 0.467E-04 2315.4346
44 -247.532340 0.450E-03 0.616837 0.467E-02 0.010060 0.458E-04 2325.8603
45 -247.532384 0.429E-03 0.617402 0.450E-02 0.010063 0.432E-04 2344.0312
46 -247.532405 0.420E-03 0.617602 0.441E-02 0.010065 0.423E-04 2351.9733
47 -247.532453 0.414E-03 0.618185 0.435E-02 0.010068 0.416E-04 2389.4089
48 -247.532535 0.404E-03 0.618995 0.427E-02 0.010078 0.404E-04 2405.3404
49 -247.532440 0.407E-03 0.617935 0.431E-02 0.010070 0.404E-04 2426.2312
50 -247.532451 0.400E-03 0.618022 0.434E-02 0.010072 0.384E-04 2445.2944
51 -247.532548 0.404E-03 0.619017 0.437E-02 0.010082 0.391E-04 2467.2747
52 -247.532536 0.387E-03 0.619281 0.417E-02 0.010076 0.380E-04 2484.0705
53 -247.532485 0.383E-03 0.618728 0.413E-02 0.010071 0.376E-04 2495.6771
54 -247.532459 0.377E-03 0.618488 0.406E-02 0.010069 0.370E-04 2515.9812
55 -247.532420 0.372E-03 0.618011 0.401E-02 0.010066 0.364E-04 2531.8297
56 -247.532388 0.369E-03 0.617616 0.398E-02 0.010064 0.359E-04 2539.8507
57 -247.532476 0.373E-03 0.618510 0.401E-02 0.010073 0.364E-04 2544.8809
58 -247.532382 0.379E-03 0.617670 0.403E-02 0.010062 0.374E-04 2567.1580
59 -247.532434 0.371E-03 0.618260 0.395E-02 0.010067 0.367E-04 2571.7462
60 -247.532352 0.374E-03 0.617471 0.397E-02 0.010058 0.371E-04 2584.5853
61 -247.532358 0.368E-03 0.617628 0.390E-02 0.010057 0.365E-04 2598.4727
62 -247.532344 0.362E-03 0.617449 0.384E-02 0.010056 0.359E-04 2612.7554
63 -247.532298 0.359E-03 0.616979 0.381E-02 0.010051 0.357E-04 2631.9640
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288 -247.532628 0.160E-03 0.620442 0.172E-02 0.010082 0.155E-04 4246.9324
289 -247.532618 0.160E-03 0.620339 0.171E-02 0.010081 0.155E-04 4251.4333
290 -247.532615 0.159E-03 0.620323 0.171E-02 0.010081 0.155E-04 4256.1030
291 -247.532611 0.159E-03 0.620266 0.170E-02 0.010080 0.154E-04 4258.0527
292 -247.532597 0.159E-03 0.620119 0.170E-02 0.010079 0.154E-04 4263.4337
293 -247.532610 0.159E-03 0.620260 0.170E-02 0.010080 0.154E-04 4272.9909
294 -247.532612 0.158E-03 0.620292 0.170E-02 0.010080 0.153E-04 4281.0433
296 -247.532610 0.158E-03 0.620292 0.169E-02 0.010080 0.153E-04 4286.6560
297 -247.532613 0.157E-03 0.620324 0.168E-02 0.010080 0.152E-04 4292.4617
298 -247.532602 0.157E-03 0.620189 0.168E-02 0.010079 0.152E-04 4299.0412
299 -247.532596 0.156E-03 0.620135 0.168E-02 0.010079 0.151E-04 4305.5518
300 -247.532599 0.156E-03 0.620157 0.167E-02 0.010079 0.151E-04 4309.1840
302 -247.532604 0.156E-03 0.620227 0.167E-02 0.010079 0.150E-04 4315.9895
303 -247.532596 0.155E-03 0.620139 0.167E-02 0.010079 0.150E-04 4319.5573
304 -247.532592 0.155E-03 0.620110 0.166E-02 0.010078 0.150E-04 4320.6522
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.007806810151731E-002
-------
.. >>>>> [ RES MEM : 4.409573 GB ] [ VIRT MEM : 15.498116 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5859.114322 s ] [ CPU TIME: 743451.824097 s ] <<<<< ..
* Number of generators 1310707
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.409573 GB ] [ VIRT MEM : 15.498116 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5859.140234 s ] [ CPU TIME: 743455.138047 s ] <<<<< ..
* Number of selectors 1310707
* pt2_n_tasks_max 132
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9056942971108508
Summary at N_det = 1310720
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -247.45480318
# PT2 -0.07778915 0.00015472
# rPT2 -0.07701301 0.00015317
#
# E+PT2 -247.53259233 0.00015472
# E+rPT2 -247.53181619 0.00015317
# ============ =============================
N_det = 1310720
N_states = 1
* State 1
< S^2 > = 2.942258396744880E-003
E = -247.454803179646
Variance = 0.620109597251463 +/- 1.660295664902475E-003
PT norm = 0.100389581638322 +/- 7.446931664390861E-005
PT2 = -7.778914789753785E-002 +/- 1.547174711310383E-004
rPT2 = -7.701300558257414E-002 +/- 1.531737753912785E-004
E+PT2 = -247.532592327543 +/- 1.547174711310383E-004
E+rPT2 = -247.531816185228 +/- 1.531737753912785E-004
-----
Energy components
=================
State 1
---------
Vnn = 206.521977569841
Ven = -988.837571417593
Vee = 287.646051319841
Vecp = 0.000000000000000E+000
T = 247.214739348265
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0839 -247.60483641
-0.0922 -247.59653804
-0.1015 -247.59393007
-0.1131 -247.59265840
-0.1295 -247.58922095
-0.1524 -247.58584689
-0.1863 -247.58078649
=========== ===================
* Number of unique alpha determinants 225185
* Number of unique beta determinants 225194
.. >>>>> [ RES MEM : 3.846809 GB ] [ VIRT MEM : 15.537682 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5885.768815 s ] [ CPU TIME: 746815.442459 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) 4.854047011584044
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -247.4548031796 0.002942 0.175E-02
1 -247.4675243959 0.002953 0.247E-03
2 -247.4678635092 0.003098 0.215E-04
3 -247.4679271401 0.003172 0.267E-05
4 -247.4679432930 0.003193 0.744E-06
5 -247.4679483417 0.003200 0.220E-06
6 -247.4679496703 0.003204 0.511E-07
7 -247.4679499718 0.003204 0.110E-07
8 -247.4679500320 0.003204 0.225E-08
9 -247.4679500444 0.003203 0.469E-09
10 -247.4679500470 0.003203 0.105E-09
11 -247.4679500476 0.003203 0.252E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 6.642330 GB ] [ VIRT MEM : 19.000908 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6170.044776 s ] [ CPU TIME: 782756.248435 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.790722 GB ] [ VIRT MEM : 15.477455 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6170.351794 s ] [ CPU TIME: 782775.486769 s ] <<<<< ..
* Energy of state 1 -247.4679500476037
* S^2 of state 1 0.3202822782011125E-02
* Saved determinants 2621440
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 3.568928 GB ] [ VIRT MEM : 15.251831 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6184.807031 s ] [ CPU TIME: 782993.953211 s ] <<<<< ..
* Number of generators 2621409
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.524246 GB ] [ VIRT MEM : 14.939835 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6185.546125 s ] [ CPU TIME: 783077.188877 s ] <<<<< ..
* Number of selectors 2621409
* pt2_n_tasks_max 263
* PT2 Energy denominator -247.4679500476037
.. >>>>> [ RES MEM : 3.915691 GB ] [ VIRT MEM : 15.353916 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6186.325932 s ] [ CPU TIME: 783176.999091 s ] <<<<< ..
* Number of generators 2621409
* Number of comb teeth 100
.. >>>>> [ RES MEM : 3.935226 GB ] [ VIRT MEM : 15.373451 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6186.368911 s ] [ CPU TIME: 783182.500363 s ] <<<<< ..
* Number of selectors 2621409
* pt2_n_tasks_max 263
* Number of tasks 2907424
* Number of fragmented tasks 11493
* Number of threads for PT2 128
* Memory (Gb) 50.31461392130703
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -247.537635 0.238E-02 0.567254 0.260E-01 0.008856 0.218E-03 1547.2294
4 -247.536639 0.191E-02 0.555134 0.216E-01 0.008777 0.169E-03 1878.1963
5 -247.537390 0.165E-02 0.562580 0.181E-01 0.008845 0.147E-03 2187.8553
6 -247.537937 0.144E-02 0.566657 0.152E-01 0.008922 0.142E-03 2501.4829
7 -247.538125 0.119E-02 0.568867 0.128E-01 0.008939 0.114E-03 2742.9401
8 -247.537919 0.105E-02 0.566485 0.113E-01 0.008916 0.101E-03 3043.7270
9 -247.537477 0.104E-02 0.562460 0.110E-01 0.008864 0.103E-03 3313.8400
10 -247.537160 0.983E-03 0.559992 0.102E-01 0.008822 0.102E-03 3374.3134
11 -247.537222 0.880E-03 0.560682 0.917E-02 0.008830 0.902E-04 3433.2364
12 -247.537274 0.803E-03 0.561512 0.839E-02 0.008835 0.823E-04 3599.6452
13 -247.537197 0.744E-03 0.560926 0.770E-02 0.008822 0.781E-04 3662.4805
14 -247.537183 0.688E-03 0.560296 0.715E-02 0.008830 0.726E-04 3843.5238
15 -247.537424 0.689E-03 0.561784 0.683E-02 0.008867 0.779E-04 3937.1491
16 -247.537226 0.675E-03 0.559935 0.665E-02 0.008845 0.763E-04 3966.5826
17 -247.537337 0.643E-03 0.560852 0.631E-02 0.008861 0.734E-04 4014.0795
18 -247.537013 0.681E-03 0.557864 0.665E-02 0.008823 0.771E-04 4135.7304
19 -247.537159 0.661E-03 0.559514 0.650E-02 0.008834 0.737E-04 4351.9129
20 -247.537307 0.644E-03 0.561266 0.641E-02 0.008845 0.707E-04 4558.2436
21 -247.537344 0.628E-03 0.562140 0.624E-02 0.008843 0.691E-04 4585.5925
22 -247.537142 0.632E-03 0.560029 0.632E-02 0.008822 0.692E-04 4667.1574
23 -247.537112 0.604E-03 0.559869 0.603E-02 0.008817 0.663E-04 4720.1064
24 -247.537259 0.577E-03 0.560973 0.575E-02 0.008836 0.632E-04 4823.4389
25 -247.537160 0.562E-03 0.559863 0.562E-02 0.008826 0.614E-04 4877.7300
26 -247.537181 0.541E-03 0.560292 0.542E-02 0.008826 0.590E-04 4919.4984
27 -247.537113 0.526E-03 0.559587 0.523E-02 0.008818 0.581E-04 5114.4565
28 -247.537223 0.519E-03 0.560405 0.511E-02 0.008835 0.586E-04 5299.3579
29 -247.537351 0.517E-03 0.561998 0.518E-02 0.008846 0.575E-04 5472.5954
30 -247.537284 0.504E-03 0.561182 0.507E-02 0.008841 0.558E-04 5625.4250
31 -247.537432 0.509E-03 0.562915 0.521E-02 0.008854 0.554E-04 5668.6644
32 -247.537432 0.500E-03 0.562841 0.513E-02 0.008853 0.543E-04 5818.2434
33 -247.537400 0.486E-03 0.562117 0.502E-02 0.008856 0.527E-04 5868.2925
34 -247.537420 0.469E-03 0.562242 0.482E-02 0.008859 0.515E-04 6051.9814
35 -247.537382 0.457E-03 0.561765 0.470E-02 0.008857 0.501E-04 6119.8917
36 -247.537522 0.474E-03 0.562983 0.479E-02 0.008874 0.526E-04 6176.7861
37 -247.537489 0.462E-03 0.562576 0.468E-02 0.008872 0.512E-04 6216.2257
38 -247.537483 0.449E-03 0.562361 0.456E-02 0.008875 0.499E-04 6258.5531
39 -247.537621 0.444E-03 0.564083 0.460E-02 0.008886 0.488E-04 6309.8540
40 -247.537736 0.448E-03 0.565329 0.466E-02 0.008896 0.488E-04 6374.9211
41 -247.537878 0.460E-03 0.566824 0.478E-02 0.008909 0.493E-04 6482.1655
42 -247.537814 0.453E-03 0.566035 0.473E-02 0.008904 0.485E-04 6578.8775
43 -247.537832 0.446E-03 0.566150 0.463E-02 0.008906 0.483E-04 6716.7612
44 -247.537773 0.440E-03 0.565560 0.456E-02 0.008900 0.475E-04 6748.7367
45 -247.537773 0.430E-03 0.565518 0.446E-02 0.008900 0.464E-04 6795.7471
46 -247.537824 0.423E-03 0.566177 0.441E-02 0.008904 0.455E-04 6819.1232
47 -247.537866 0.416E-03 0.566771 0.435E-02 0.008906 0.446E-04 6924.7855
48 -247.537882 0.407E-03 0.566853 0.426E-02 0.008909 0.437E-04 6966.8561
49 -247.537894 0.400E-03 0.567372 0.418E-02 0.008904 0.429E-04 7009.9079
50 -247.537880 0.392E-03 0.567157 0.410E-02 0.008904 0.420E-04 7064.4434
51 -247.537869 0.384E-03 0.566962 0.403E-02 0.008904 0.412E-04 7126.1741
52 -247.537794 0.374E-03 0.566112 0.390E-02 0.008898 0.404E-04 7166.7446
53 -247.537776 0.367E-03 0.565960 0.383E-02 0.008895 0.397E-04 7193.5026
54 -247.537917 0.387E-03 0.567125 0.393E-02 0.008913 0.429E-04 7246.0374
55 -247.537835 0.396E-03 0.566341 0.400E-02 0.008904 0.437E-04 7288.5943
56 -247.537881 0.391E-03 0.566912 0.397E-02 0.008907 0.430E-04 7316.5136
57 -247.537935 0.388E-03 0.567303 0.392E-02 0.008914 0.428E-04 7330.8878
58 -247.537949 0.376E-03 0.567328 0.382E-02 0.008917 0.412E-04 7385.6058
59 -247.537999 0.373E-03 0.567907 0.380E-02 0.008921 0.407E-04 7399.5847
60 -247.538093 0.379E-03 0.568680 0.382E-02 0.008933 0.419E-04 7440.3306
61 -247.538091 0.373E-03 0.568649 0.375E-02 0.008932 0.412E-04 7473.8396
62 -247.538026 0.372E-03 0.567722 0.381E-02 0.008930 0.406E-04 7514.3323
63 -247.537962 0.372E-03 0.567056 0.381E-02 0.008923 0.405E-04 7572.5901
64 -247.538001 0.368E-03 0.567261 0.376E-02 0.008929 0.403E-04 7595.1342
65 -247.537980 0.363E-03 0.567258 0.370E-02 0.008925 0.398E-04 7621.2341
66 -247.538050 0.364E-03 0.568018 0.372E-02 0.008931 0.397E-04 7634.4642
67 -247.538092 0.361E-03 0.568619 0.371E-02 0.008933 0.392E-04 7674.3722
68 -247.538042 0.359E-03 0.568154 0.369E-02 0.008927 0.391E-04 7719.3014
69 -247.538002 0.356E-03 0.567739 0.368E-02 0.008923 0.384E-04 7767.6515
70 -247.537996 0.351E-03 0.567456 0.364E-02 0.008926 0.379E-04 7773.5633
71 -247.537966 0.347E-03 0.567122 0.360E-02 0.008923 0.375E-04 7814.3029
72 -247.537950 0.343E-03 0.566902 0.356E-02 0.008922 0.370E-04 7818.4112
73 -247.537990 0.340E-03 0.567418 0.355E-02 0.008925 0.367E-04 7832.5993
74 -247.537928 0.341E-03 0.566816 0.355E-02 0.008918 0.369E-04 7878.5488
75 -247.537906 0.338E-03 0.566440 0.352E-02 0.008918 0.364E-04 7895.1919
76 -247.537924 0.332E-03 0.566627 0.348E-02 0.008919 0.352E-04 7919.1185
77 -247.537932 0.327E-03 0.566600 0.343E-02 0.008921 0.348E-04 7961.5378
78 -247.537933 0.323E-03 0.566557 0.339E-02 0.008922 0.344E-04 7995.4275
79 -247.537915 0.320E-03 0.566440 0.335E-02 0.008920 0.341E-04 8000.9366
80 -247.537989 0.324E-03 0.567185 0.339E-02 0.008927 0.345E-04 8042.3590
81 -247.537932 0.325E-03 0.566579 0.340E-02 0.008921 0.345E-04 8059.7341
82 -247.537879 0.326E-03 0.566130 0.339E-02 0.008915 0.347E-04 8097.6377
83 -247.537902 0.323E-03 0.566466 0.337E-02 0.008917 0.344E-04 8103.2086
84 -247.537938 0.322E-03 0.566918 0.336E-02 0.008919 0.340E-04 8138.5882
85 -247.538014 0.327E-03 0.567681 0.341E-02 0.008927 0.345E-04 8160.3866
86 -247.537978 0.325E-03 0.567180 0.341E-02 0.008925 0.341E-04 8194.9322
87 -247.537939 0.324E-03 0.566822 0.339E-02 0.008920 0.341E-04 8233.7898
88 -247.537941 0.320E-03 0.566829 0.335E-02 0.008920 0.337E-04 8235.0604
89 -247.537953 0.317E-03 0.566877 0.331E-02 0.008923 0.334E-04 8262.5210
90 -247.538028 0.315E-03 0.567828 0.334E-02 0.008927 0.326E-04 8267.3316
91 -247.537995 0.313E-03 0.567498 0.332E-02 0.008924 0.324E-04 8312.0861
92 -247.538071 0.319E-03 0.568306 0.338E-02 0.008931 0.330E-04 8341.3805
93 -247.538100 0.317E-03 0.568591 0.335E-02 0.008935 0.328E-04 8364.6851
94 -247.538085 0.314E-03 0.568468 0.332E-02 0.008933 0.325E-04 8378.1664
95 -247.538120 0.313E-03 0.568828 0.331E-02 0.008936 0.323E-04 8399.3652
96 -247.538101 0.309E-03 0.568806 0.326E-02 0.008932 0.321E-04 8423.8270
97 -247.538113 0.306E-03 0.568939 0.323E-02 0.008933 0.318E-04 8458.5279
98 -247.538169 0.308E-03 0.569579 0.326E-02 0.008938 0.318E-04 8471.2028
100 -247.538166 0.302E-03 0.569453 0.320E-02 0.008939 0.312E-04 8494.7471
101 -247.538155 0.299E-03 0.569317 0.317E-02 0.008937 0.309E-04 8508.7453
103 -247.538081 0.299E-03 0.568549 0.317E-02 0.008930 0.308E-04 8550.8972
104 -247.538140 0.302E-03 0.569216 0.321E-02 0.008935 0.309E-04 8592.4148
105 -247.538105 0.307E-03 0.568857 0.326E-02 0.008931 0.312E-04 8632.2832
106 -247.538125 0.305E-03 0.569100 0.324E-02 0.008933 0.310E-04 8633.9361
107 -247.538115 0.302E-03 0.568983 0.321E-02 0.008932 0.307E-04 8653.1840
108 -247.538116 0.299E-03 0.568969 0.318E-02 0.008932 0.304E-04 8659.4238
109 -247.538112 0.297E-03 0.569014 0.316E-02 0.008930 0.302E-04 8674.6655
110 -247.538093 0.294E-03 0.568824 0.313E-02 0.008928 0.299E-04 8696.8671
111 -247.538084 0.286E-03 0.568869 0.305E-02 0.008926 0.289E-04 8728.1079
112 -247.538069 0.283E-03 0.568751 0.302E-02 0.008924 0.287E-04 8742.0939
113 -247.538074 0.281E-03 0.568750 0.300E-02 0.008925 0.285E-04 8769.8592
114 -247.538104 0.280E-03 0.569019 0.298E-02 0.008929 0.284E-04 8800.6497
115 -247.538128 0.279E-03 0.569295 0.297E-02 0.008931 0.282E-04 8824.9873
116 -247.538120 0.276E-03 0.569277 0.294E-02 0.008929 0.280E-04 8827.4530
117 -247.538119 0.274E-03 0.569239 0.292E-02 0.008929 0.278E-04 8832.9298
118 -247.538132 0.272E-03 0.569359 0.290E-02 0.008931 0.276E-04 8858.2633
119 -247.538125 0.270E-03 0.569351 0.287E-02 0.008929 0.274E-04 8866.0122
120 -247.538172 0.270E-03 0.569814 0.288E-02 0.008934 0.275E-04 8909.5225
122 -247.538208 0.268E-03 0.570225 0.285E-02 0.008937 0.272E-04 8937.4675
123 -247.538202 0.266E-03 0.570126 0.282E-02 0.008937 0.270E-04 8981.5936
124 -247.538184 0.264E-03 0.569993 0.280E-02 0.008934 0.269E-04 9018.5362
125 -247.538193 0.262E-03 0.570115 0.278E-02 0.008935 0.267E-04 9054.7665
126 -247.538179 0.260E-03 0.569959 0.277E-02 0.008933 0.265E-04 9092.4809
127 -247.538198 0.259E-03 0.570143 0.275E-02 0.008936 0.264E-04 9099.9091
128 -247.538186 0.257E-03 0.569975 0.273E-02 0.008935 0.262E-04 9134.8857
129 -247.538163 0.253E-03 0.569772 0.270E-02 0.008932 0.253E-04 9144.8700
131 -247.538205 0.251E-03 0.570167 0.268E-02 0.008937 0.252E-04 9178.8952
132 -247.538195 0.250E-03 0.570009 0.267E-02 0.008937 0.250E-04 9186.3863
133 -247.538189 0.248E-03 0.569877 0.265E-02 0.008937 0.248E-04 9191.6846
134 -247.538175 0.246E-03 0.569830 0.263E-02 0.008935 0.247E-04 9219.4423
135 -247.538198 0.245E-03 0.570082 0.262E-02 0.008937 0.246E-04 9235.6522
136 -247.538171 0.243E-03 0.569997 0.260E-02 0.008931 0.242E-04 9261.4360
137 -247.538179 0.241E-03 0.570085 0.258E-02 0.008932 0.241E-04 9299.3327
138 -247.538200 0.240E-03 0.570382 0.258E-02 0.008933 0.239E-04 9331.2140
139 -247.538208 0.239E-03 0.570437 0.256E-02 0.008935 0.238E-04 9344.7910
141 -247.538214 0.236E-03 0.570411 0.252E-02 0.008936 0.235E-04 9366.5311
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358 -247.538324 0.141E-03 0.571043 0.154E-02 0.008952 0.135E-04 12516.0417
359 -247.538314 0.141E-03 0.570928 0.154E-02 0.008952 0.135E-04 12531.9931
360 -247.538311 0.141E-03 0.570909 0.154E-02 0.008951 0.134E-04 12546.2976
361 -247.538310 0.141E-03 0.570880 0.153E-02 0.008951 0.134E-04 12570.3896
362 -247.538305 0.140E-03 0.570816 0.153E-02 0.008951 0.133E-04 12576.7629
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
8.950977895157012E-003
-------
.. >>>>> [ RES MEM : 4.968544 GB ] [ VIRT MEM : 16.204601 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18775.453607 s ] [ CPU TIME: 2390030.515596 s ] <<<<< ..
* Number of generators 2621409
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.969414 GB ] [ VIRT MEM : 16.204601 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18775.513212 s ] [ CPU TIME: 2390038.141880 s ] <<<<< ..
* Number of selectors 2621409
* pt2_n_tasks_max 263
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9152202814798998
Summary at N_det = 2621440
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -247.46795005
# PT2 -0.07035517 0.00014026
# rPT2 -0.06973101 0.00013902
#
# E+PT2 -247.53830522 0.00014026
# E+rPT2 -247.53768106 0.00013902
# ============ =============================
N_det = 2621440
N_states = 1
* State 1
< S^2 > = 3.202822782011125E-003
E = -247.467950047604
Variance = 0.570816257067708 +/- 1.529836537911546E-003
PT norm = 9.460960783745492E-002 +/- 7.054877245976094E-005
PT2 = -7.035516975033254E-002 +/- 1.402620453623178E-004
rPT2 = -6.973100902989891E-002 +/- 1.390177009936878E-004
E+PT2 = -247.538305217354 +/- 1.402620453623178E-004
E+rPT2 = -247.537681056634 +/- 1.390177009936878E-004
-----
Energy components
=================
State 1
---------
Vnn = 206.521977569841
Ven = -988.850686145248
Vee = 287.619822920990
Vecp = 0.000000000000000E+000
T = 247.240935606814
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0770 -247.59384195
-0.0839 -247.59881876
-0.0922 -247.59645415
-0.1015 -247.59476730
-0.1131 -247.59359019
-0.1295 -247.59064850
-0.1524 -247.58746432
=========== ===================
* Number of unique alpha determinants 372668
* Number of unique beta determinants 372672
.. >>>>> [ RES MEM : 5.005032 GB ] [ VIRT MEM : 17.043823 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18865.784778 s ] [ CPU TIME: 2401222.478353 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) 9.300024304538965
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -247.4679500476 0.003203 0.168E-02
1 -247.4805339942 0.003163 0.246E-03
2 -247.4808752105 0.003319 0.209E-04
3 -247.4809379184 0.003397 0.270E-05
4 -247.4809548313 0.003420 0.850E-06
5 -247.4809608745 0.003426 0.277E-06
6 -247.4809626247 0.003430 0.667E-07
7 -247.4809630337 0.003431 0.151E-07
8 -247.4809631191 0.003431 0.341E-08
9 -247.4809631383 0.003431 0.772E-09
10 -247.4809631427 0.003431 0.181E-09
11 -247.4809631437 0.003431 0.436E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 11.106834 GB ] [ VIRT MEM : 24.512615 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19844.903102 s ] [ CPU TIME: 2523210.761824 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.403664 GB ] [ VIRT MEM : 17.465725 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19845.424915 s ] [ CPU TIME: 2523225.534679 s ] <<<<< ..
* Energy of state 1 -247.4809631437280
* S^2 of state 1 0.3431016961897510E-02
* Saved determinants 5242880
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 4.958118 GB ] [ VIRT MEM : 16.993027 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19871.808719 s ] [ CPU TIME: 2523546.348626 s ] <<<<< ..
* Number of generators 5242855
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.918610 GB ] [ VIRT MEM : 16.496456 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19873.339955 s ] [ CPU TIME: 2523681.982314 s ] <<<<< ..
* Number of selectors 5242855
* pt2_n_tasks_max 525
* PT2 Energy denominator -247.4809631437280
.. >>>>> [ RES MEM : 5.700897 GB ] [ VIRT MEM : 17.326550 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19875.179683 s ] [ CPU TIME: 2523908.535372 s ] <<<<< ..
* Number of generators 5242855
* Number of comb teeth 100
.. >>>>> [ RES MEM : 5.739925 GB ] [ VIRT MEM : 17.365616 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19875.259437 s ] [ CPU TIME: 2523913.336819 s ] <<<<< ..
* Number of selectors 5242855
* pt2_n_tasks_max 525
* Number of tasks 5728082
* Number of fragmented tasks 12064
* Number of threads for PT2 128
* Memory (Gb) 65.75576864127069
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -247.540526 0.200E-02 0.483455 0.221E-01 0.007553 0.176E-03 4790.8094
4 -247.541465 0.168E-02 0.494826 0.192E-01 0.007632 0.145E-03 5847.7686
5 -247.541375 0.127E-02 0.493410 0.146E-01 0.007626 0.110E-03 6827.5400
6 -247.542051 0.126E-02 0.500591 0.140E-01 0.007682 0.108E-03 7805.3549
7 -247.542491 0.117E-02 0.505450 0.129E-01 0.007719 0.104E-03 8582.2068
8 -247.542138 0.107E-02 0.502020 0.116E-01 0.007686 0.961E-04 9531.9456
9 -247.542532 0.101E-02 0.505698 0.107E-01 0.007725 0.921E-04 10358.7715
10 -247.542875 0.961E-03 0.508585 0.993E-02 0.007766 0.917E-04 10584.6848
11 -247.542885 0.868E-03 0.508858 0.899E-02 0.007766 0.824E-04 10766.8465
12 -247.542968 0.793E-03 0.509653 0.826E-02 0.007779 0.757E-04 11430.3617
13 -247.543339 0.821E-03 0.513131 0.838E-02 0.007821 0.816E-04 11590.3583
14 -247.543683 0.836E-03 0.517419 0.889E-02 0.007843 0.786E-04 12060.2882
15 -247.543637 0.779E-03 0.516847 0.829E-02 0.007839 0.732E-04 12469.7665
16 -247.543732 0.734E-03 0.518059 0.784E-02 0.007844 0.686E-04 12520.0780
17 -247.543256 0.841E-03 0.513581 0.865E-02 0.007791 0.842E-04 12651.5154
18 -247.543472 0.825E-03 0.515663 0.843E-02 0.007813 0.830E-04 12978.4905
19 -247.543210 0.824E-03 0.513498 0.826E-02 0.007782 0.843E-04 13667.3514
20 -247.543158 0.783E-03 0.512651 0.788E-02 0.007783 0.799E-04 14326.9748
21 -247.543025 0.764E-03 0.511290 0.772E-02 0.007768 0.777E-04 14401.3423
22 -247.543171 0.743E-03 0.512661 0.749E-02 0.007784 0.758E-04 14680.5731
23 -247.543113 0.712E-03 0.512221 0.717E-02 0.007778 0.726E-04 14851.4146
24 -247.543220 0.686E-03 0.513183 0.687E-02 0.007790 0.706E-04 15171.1595
25 -247.543306 0.663E-03 0.514322 0.669E-02 0.007796 0.680E-04 15304.0671
26 -247.543381 0.642E-03 0.514972 0.646E-02 0.007806 0.660E-04 15415.3051
27 -247.543451 0.614E-03 0.515275 0.616E-02 0.007819 0.641E-04 16026.0546
28 -247.543573 0.604E-03 0.517317 0.628E-02 0.007821 0.618E-04 16566.9069
29 -247.543607 0.584E-03 0.518009 0.610E-02 0.007822 0.597E-04 17078.9446
30 -247.543749 0.582E-03 0.519269 0.602E-02 0.007839 0.599E-04 17544.0541
31 -247.543697 0.565E-03 0.518629 0.586E-02 0.007835 0.580E-04 17672.9584
32 -247.543877 0.566E-03 0.520816 0.595E-02 0.007847 0.571E-04 18117.9536
33 -247.543607 0.612E-03 0.518319 0.629E-02 0.007816 0.637E-04 18327.4596
34 -247.543753 0.616E-03 0.519774 0.628E-02 0.007832 0.647E-04 18869.4698
35 -247.543786 0.599E-03 0.520398 0.613E-02 0.007831 0.628E-04 19041.9516
36 -247.543845 0.588E-03 0.521055 0.604E-02 0.007837 0.614E-04 19198.1056
37 -247.543824 0.572E-03 0.520693 0.589E-02 0.007838 0.597E-04 19320.1626
38 -247.543850 0.558E-03 0.521211 0.575E-02 0.007839 0.581E-04 19422.1777
39 -247.543883 0.541E-03 0.521570 0.559E-02 0.007843 0.563E-04 19553.3494
40 -247.543960 0.533E-03 0.522270 0.550E-02 0.007854 0.559E-04 19742.6596
41 -247.543871 0.528E-03 0.521317 0.545E-02 0.007844 0.553E-04 20027.2956
42 -247.543907 0.516E-03 0.521682 0.533E-02 0.007848 0.541E-04 20308.6659
43 -247.543853 0.507E-03 0.520983 0.525E-02 0.007845 0.529E-04 20742.7405
44 -247.543860 0.499E-03 0.521045 0.517E-02 0.007847 0.520E-04 20834.0363
45 -247.543963 0.499E-03 0.522106 0.516E-02 0.007856 0.516E-04 20962.5687
46 -247.543999 0.489E-03 0.522298 0.505E-02 0.007862 0.508E-04 21035.6164
47 -247.543931 0.478E-03 0.521593 0.493E-02 0.007856 0.498E-04 21349.5534
48 -247.543984 0.471E-03 0.522004 0.484E-02 0.007862 0.491E-04 21466.5893
49 -247.543954 0.463E-03 0.521729 0.475E-02 0.007859 0.483E-04 21600.9001
50 -247.543934 0.454E-03 0.521658 0.466E-02 0.007855 0.474E-04 21755.9712
51 -247.544034 0.457E-03 0.522943 0.475E-02 0.007862 0.470E-04 21888.2064
52 -247.544012 0.448E-03 0.522570 0.467E-02 0.007861 0.461E-04 22012.3665
53 -247.544160 0.467E-03 0.524133 0.484E-02 0.007874 0.479E-04 22100.5807
54 -247.544176 0.459E-03 0.524161 0.475E-02 0.007877 0.471E-04 22244.6786
55 -247.544258 0.458E-03 0.525023 0.474E-02 0.007885 0.468E-04 22375.5893
56 -247.544274 0.452E-03 0.525053 0.465E-02 0.007887 0.467E-04 22460.8359
57 -247.544312 0.445E-03 0.525530 0.459E-02 0.007891 0.460E-04 22505.8045
58 -247.544296 0.438E-03 0.525306 0.451E-02 0.007890 0.452E-04 22645.7314
59 -247.544350 0.433E-03 0.526001 0.448E-02 0.007893 0.444E-04 22701.1427
60 -247.544327 0.426E-03 0.525862 0.441E-02 0.007889 0.438E-04 22804.8076
61 -247.544217 0.434E-03 0.524557 0.453E-02 0.007880 0.439E-04 22952.7303
62 -247.544220 0.427E-03 0.524655 0.446E-02 0.007879 0.432E-04 23070.5016
63 -247.544229 0.420E-03 0.524714 0.439E-02 0.007881 0.425E-04 23223.9058
64 -247.544297 0.419E-03 0.525363 0.437E-02 0.007889 0.425E-04 23288.3174
65 -247.544281 0.412E-03 0.525085 0.431E-02 0.007888 0.418E-04 23384.6387
66 -247.544305 0.407E-03 0.525283 0.425E-02 0.007893 0.414E-04 23410.9169
67 -247.544307 0.401E-03 0.525210 0.419E-02 0.007893 0.408E-04 23514.8354
68 -247.544331 0.394E-03 0.525236 0.411E-02 0.007898 0.402E-04 23636.6233
69 -247.544282 0.391E-03 0.524691 0.409E-02 0.007893 0.399E-04 23733.4647
70 -247.544197 0.395E-03 0.523892 0.411E-02 0.007884 0.405E-04 23749.5966
71 -247.544147 0.392E-03 0.523274 0.410E-02 0.007880 0.401E-04 23867.1794
72 -247.544100 0.390E-03 0.522678 0.408E-02 0.007877 0.397E-04 23889.4648
73 -247.544071 0.385E-03 0.522329 0.404E-02 0.007875 0.392E-04 23920.5072
74 -247.544054 0.382E-03 0.522279 0.398E-02 0.007871 0.392E-04 24061.0695
75 -247.544059 0.377E-03 0.522354 0.393E-02 0.007871 0.387E-04 24097.8232
76 -247.544153 0.384E-03 0.523280 0.399E-02 0.007881 0.394E-04 24173.8478
77 -247.544170 0.379E-03 0.523297 0.394E-02 0.007884 0.390E-04 24285.1538
78 -247.544178 0.374E-03 0.523352 0.388E-02 0.007885 0.385E-04 24375.5772
79 -247.544155 0.370E-03 0.523078 0.385E-02 0.007883 0.381E-04 24397.4320
80 -247.544117 0.368E-03 0.522633 0.382E-02 0.007880 0.377E-04 24510.0086
81 -247.544042 0.369E-03 0.521814 0.387E-02 0.007874 0.372E-04 24555.2127
82 -247.543973 0.371E-03 0.521110 0.389E-02 0.007867 0.374E-04 24651.9702
83 -247.543956 0.367E-03 0.520938 0.384E-02 0.007865 0.370E-04 24658.3660
84 -247.543913 0.365E-03 0.520540 0.382E-02 0.007860 0.369E-04 24753.1481
85 -247.543911 0.361E-03 0.520508 0.377E-02 0.007860 0.364E-04 24826.6152
86 -247.543850 0.362E-03 0.519886 0.378E-02 0.007854 0.365E-04 24934.6733
87 -247.543794 0.358E-03 0.519146 0.376E-02 0.007851 0.358E-04 25034.7298
88 -247.543763 0.355E-03 0.518670 0.375E-02 0.007850 0.354E-04 25047.4199
89 -247.543832 0.358E-03 0.519412 0.378E-02 0.007856 0.355E-04 25116.4246
90 -247.543766 0.360E-03 0.518713 0.381E-02 0.007850 0.357E-04 25134.6146
91 -247.543747 0.356E-03 0.518411 0.378E-02 0.007849 0.353E-04 25256.2073
92 -247.543745 0.353E-03 0.518288 0.374E-02 0.007850 0.350E-04 25327.6383
93 -247.543846 0.363E-03 0.519456 0.388E-02 0.007859 0.357E-04 25399.4621
94 -247.543860 0.359E-03 0.519539 0.383E-02 0.007861 0.354E-04 25415.9303
95 -247.543906 0.359E-03 0.520018 0.382E-02 0.007866 0.353E-04 25449.8085
96 -247.543852 0.359E-03 0.519476 0.382E-02 0.007860 0.354E-04 25529.0431
97 -247.543816 0.357E-03 0.519146 0.379E-02 0.007856 0.353E-04 25635.8653
98 -247.543838 0.354E-03 0.519305 0.376E-02 0.007859 0.350E-04 25672.0988
100 -247.543934 0.356E-03 0.520281 0.376E-02 0.007869 0.352E-04 25734.3092
101 -247.543903 0.355E-03 0.519825 0.377E-02 0.007868 0.350E-04 25778.0534
102 -247.543887 0.352E-03 0.519706 0.373E-02 0.007865 0.347E-04 25780.2531
103 -247.543896 0.349E-03 0.519803 0.370E-02 0.007866 0.344E-04 25890.7401
104 -247.543952 0.350E-03 0.520402 0.371E-02 0.007871 0.345E-04 26003.8996
105 -247.543948 0.347E-03 0.520463 0.367E-02 0.007870 0.342E-04 26097.0566
106 -247.543943 0.343E-03 0.520391 0.364E-02 0.007869 0.339E-04 26128.2101
107 -247.543981 0.343E-03 0.520696 0.363E-02 0.007874 0.339E-04 26155.4304
108 -247.544015 0.341E-03 0.521073 0.361E-02 0.007878 0.338E-04 26158.8339
109 -247.543984 0.339E-03 0.520712 0.360E-02 0.007875 0.336E-04 26213.3407
110 -247.543984 0.336E-03 0.520776 0.357E-02 0.007874 0.333E-04 26269.8733
111 -247.543959 0.334E-03 0.520526 0.354E-02 0.007872 0.331E-04 26356.0838
112 -247.543936 0.332E-03 0.520277 0.352E-02 0.007870 0.328E-04 26388.2163
113 -247.543892 0.332E-03 0.519774 0.353E-02 0.007866 0.328E-04 26480.7296
114 -247.543848 0.332E-03 0.519373 0.352E-02 0.007861 0.329E-04 26579.3345
115 -247.543857 0.333E-03 0.519359 0.352E-02 0.007864 0.331E-04 26636.8283
116 -247.543881 0.331E-03 0.519660 0.351E-02 0.007866 0.329E-04 26651.3552
117 -247.543902 0.329E-03 0.519936 0.349E-02 0.007867 0.326E-04 26666.5664
118 -247.543872 0.328E-03 0.519632 0.347E-02 0.007864 0.325E-04 26726.8741
119 -247.543899 0.326E-03 0.519881 0.345E-02 0.007867 0.323E-04 26749.8006
120 -247.543856 0.326E-03 0.519428 0.345E-02 0.007862 0.323E-04 26863.5466
121 -247.543844 0.324E-03 0.519291 0.342E-02 0.007861 0.321E-04 26878.0613
122 -247.543837 0.321E-03 0.519246 0.340E-02 0.007860 0.318E-04 26947.6974
123 -247.543938 0.334E-03 0.520335 0.354E-02 0.007870 0.330E-04 27059.7154
124 -247.543929 0.332E-03 0.520266 0.351E-02 0.007869 0.327E-04 27169.6505
125 -247.543897 0.323E-03 0.519860 0.344E-02 0.007867 0.317E-04 27269.8814
126 -247.543880 0.321E-03 0.519631 0.342E-02 0.007866 0.315E-04 27368.9831
127 -247.543871 0.318E-03 0.519424 0.340E-02 0.007866 0.312E-04 27390.0638
128 -247.543838 0.318E-03 0.519055 0.339E-02 0.007863 0.311E-04 27492.4359
129 -247.543880 0.318E-03 0.519424 0.338E-02 0.007868 0.312E-04 27519.6041
130 -247.543878 0.315E-03 0.519342 0.336E-02 0.007868 0.310E-04 27524.6993
131 -247.543888 0.313E-03 0.519418 0.334E-02 0.007869 0.304E-04 27616.9794
132 -247.543858 0.312E-03 0.519140 0.333E-02 0.007866 0.303E-04 27641.9945
133 -247.543849 0.309E-03 0.519030 0.331E-02 0.007865 0.301E-04 27652.0456
134 -247.543824 0.308E-03 0.518802 0.329E-02 0.007863 0.300E-04 27726.7088
135 -247.543821 0.306E-03 0.518750 0.327E-02 0.007862 0.298E-04 27755.5709
136 -247.543883 0.310E-03 0.519348 0.330E-02 0.007869 0.303E-04 27839.4547
137 -247.543846 0.310E-03 0.518927 0.330E-02 0.007866 0.302E-04 27936.7043
138 -247.543876 0.309E-03 0.519286 0.329E-02 0.007868 0.301E-04 28015.5958
139 -247.543871 0.307E-03 0.519194 0.327E-02 0.007868 0.299E-04 28050.3648
140 -247.543826 0.304E-03 0.518807 0.324E-02 0.007863 0.296E-04 28058.1317
141 -247.543798 0.303E-03 0.518511 0.323E-02 0.007860 0.295E-04 28105.0167
142 -247.543799 0.301E-03 0.518480 0.321E-02 0.007861 0.293E-04 28182.2794
143 -247.543841 0.302E-03 0.518886 0.321E-02 0.007865 0.294E-04 28294.2921
144 -247.543828 0.300E-03 0.518763 0.319E-02 0.007864 0.292E-04 28330.5587
145 -247.543840 0.298E-03 0.518909 0.317E-02 0.007865 0.291E-04 28352.4228
146 -247.543822 0.296E-03 0.518715 0.316E-02 0.007863 0.289E-04 28391.7103
147 -247.543853 0.296E-03 0.518982 0.315E-02 0.007867 0.290E-04 28495.1694
148 -247.543875 0.295E-03 0.519190 0.313E-02 0.007869 0.289E-04 28532.9541
149 -247.543886 0.295E-03 0.519360 0.313E-02 0.007869 0.288E-04 28619.1222
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569 -247.543809 0.147E-03 0.518656 0.160E-02 0.007863 0.138E-04 41569.7744
570 -247.543813 0.146E-03 0.518702 0.159E-02 0.007863 0.138E-04 41591.5506
571 -247.543808 0.146E-03 0.518656 0.159E-02 0.007863 0.138E-04 41598.8752
572 -247.543813 0.146E-03 0.518693 0.159E-02 0.007863 0.138E-04 41611.1474
573 -247.543819 0.146E-03 0.518764 0.159E-02 0.007864 0.138E-04 41645.2383
574 -247.543819 0.146E-03 0.518774 0.159E-02 0.007864 0.138E-04 41650.4334
575 -247.543814 0.145E-03 0.518727 0.158E-02 0.007863 0.137E-04 41668.8508
576 -247.543820 0.145E-03 0.518792 0.158E-02 0.007864 0.137E-04 41700.6346
577 -247.543826 0.145E-03 0.518872 0.158E-02 0.007864 0.137E-04 41734.7886
578 -247.543817 0.145E-03 0.518768 0.158E-02 0.007864 0.137E-04 41751.6636
579 -247.543814 0.145E-03 0.518734 0.158E-02 0.007863 0.137E-04 41764.3183
580 -247.543809 0.145E-03 0.518681 0.158E-02 0.007863 0.137E-04 41780.8939
582 -247.543807 0.144E-03 0.518649 0.157E-02 0.007863 0.136E-04 41790.3019
583 -247.543805 0.144E-03 0.518619 0.157E-02 0.007863 0.136E-04 41822.0248
584 -247.543801 0.144E-03 0.518575 0.157E-02 0.007862 0.136E-04 41866.4011
585 -247.543797 0.144E-03 0.518532 0.157E-02 0.007862 0.136E-04 41895.2471
586 -247.543788 0.144E-03 0.518437 0.157E-02 0.007861 0.136E-04 41924.1931
587 -247.543787 0.144E-03 0.518422 0.156E-02 0.007861 0.136E-04 41940.7873
588 -247.543799 0.144E-03 0.518567 0.157E-02 0.007862 0.136E-04 41951.5906
589 -247.543792 0.144E-03 0.518488 0.157E-02 0.007861 0.136E-04 41969.1893
590 -247.543799 0.144E-03 0.518554 0.157E-02 0.007862 0.136E-04 41978.8409
591 -247.543792 0.144E-03 0.518477 0.156E-02 0.007861 0.136E-04 41996.7890
592 -247.543792 0.143E-03 0.518479 0.156E-02 0.007861 0.135E-04 42005.4088
593 -247.543791 0.143E-03 0.518456 0.156E-02 0.007861 0.135E-04 42048.5447
594 -247.543783 0.143E-03 0.518368 0.156E-02 0.007861 0.135E-04 42066.7502
595 -247.543778 0.143E-03 0.518307 0.156E-02 0.007860 0.135E-04 42094.0193
596 -247.543783 0.143E-03 0.518356 0.156E-02 0.007861 0.135E-04 42097.2147
597 -247.543781 0.143E-03 0.518325 0.155E-02 0.007861 0.135E-04 42104.6725
598 -247.543785 0.142E-03 0.518388 0.155E-02 0.007861 0.134E-04 42113.7571
599 -247.543783 0.142E-03 0.518363 0.155E-02 0.007861 0.134E-04 42119.6287
600 -247.543779 0.142E-03 0.518320 0.155E-02 0.007860 0.134E-04 42126.3050
601 -247.543781 0.142E-03 0.518356 0.155E-02 0.007860 0.134E-04 42150.6585
602 -247.543787 0.141E-03 0.518402 0.154E-02 0.007861 0.133E-04 42182.9281
603 -247.543790 0.141E-03 0.518416 0.154E-02 0.007862 0.133E-04 42185.9883
604 -247.543790 0.141E-03 0.518408 0.154E-02 0.007862 0.133E-04 42201.1530
606 -247.543776 0.141E-03 0.518242 0.154E-02 0.007861 0.133E-04 42233.7403
607 -247.543776 0.141E-03 0.518232 0.153E-02 0.007861 0.132E-04 42257.0658
608 -247.543767 0.141E-03 0.518151 0.153E-02 0.007860 0.132E-04 42293.4211
609 -247.543762 0.140E-03 0.518090 0.153E-02 0.007859 0.132E-04 42315.6901
611 -247.543779 0.141E-03 0.518285 0.153E-02 0.007861 0.132E-04 42343.7617
612 -247.543773 0.140E-03 0.518222 0.153E-02 0.007860 0.132E-04 42371.2934
613 -247.543768 0.140E-03 0.518168 0.153E-02 0.007860 0.132E-04 42372.9417
614 -247.543759 0.140E-03 0.518075 0.153E-02 0.007859 0.132E-04 42401.1563
616 -247.543768 0.140E-03 0.518164 0.153E-02 0.007860 0.132E-04 42438.8759
617 -247.543772 0.140E-03 0.518196 0.153E-02 0.007860 0.132E-04 42446.4346
618 -247.543777 0.140E-03 0.518253 0.153E-02 0.007861 0.132E-04 42487.5254
619 -247.543775 0.140E-03 0.518237 0.152E-02 0.007860 0.132E-04 42501.1532
620 -247.543775 0.140E-03 0.518230 0.152E-02 0.007860 0.132E-04 42521.1374
622 -247.543773 0.139E-03 0.518203 0.152E-02 0.007860 0.131E-04 42532.7938
623 -247.543774 0.139E-03 0.518204 0.151E-02 0.007861 0.131E-04 42549.9464
624 -247.543773 0.139E-03 0.518186 0.151E-02 0.007861 0.131E-04 42581.8096
625 -247.543771 0.138E-03 0.518165 0.151E-02 0.007860 0.131E-04 42608.1293
626 -247.543769 0.138E-03 0.518135 0.151E-02 0.007860 0.130E-04 42613.8135
627 -247.543765 0.138E-03 0.518095 0.151E-02 0.007860 0.130E-04 42645.4161
628 -247.543767 0.138E-03 0.518111 0.150E-02 0.007860 0.130E-04 42650.5775
629 -247.543772 0.138E-03 0.518170 0.150E-02 0.007860 0.130E-04 42664.2123
631 -247.543769 0.137E-03 0.518136 0.150E-02 0.007860 0.129E-04 42667.1605
632 -247.543770 0.137E-03 0.518145 0.150E-02 0.007860 0.129E-04 42693.4595
633 -247.543765 0.137E-03 0.518088 0.149E-02 0.007860 0.129E-04 42726.4888
635 -247.543750 0.137E-03 0.517929 0.149E-02 0.007858 0.129E-04 42731.4216
636 -247.543752 0.137E-03 0.517948 0.149E-02 0.007859 0.129E-04 42738.1987
637 -247.543748 0.137E-03 0.517899 0.149E-02 0.007858 0.129E-04 42755.5486
638 -247.543740 0.137E-03 0.517816 0.149E-02 0.007858 0.129E-04 42789.5447
639 -247.543745 0.137E-03 0.517873 0.149E-02 0.007858 0.129E-04 42820.5773
640 -247.543748 0.136E-03 0.517907 0.148E-02 0.007858 0.128E-04 42846.4356
641 -247.543749 0.136E-03 0.517920 0.148E-02 0.007858 0.128E-04 42854.3409
642 -247.543746 0.136E-03 0.517883 0.148E-02 0.007858 0.128E-04 42869.1905
643 -247.543754 0.136E-03 0.517983 0.148E-02 0.007859 0.128E-04 42873.9365
644 -247.543755 0.135E-03 0.517997 0.148E-02 0.007859 0.128E-04 42876.3964
645 -247.543754 0.135E-03 0.517982 0.148E-02 0.007859 0.127E-04 42933.9270
648 -247.543758 0.135E-03 0.518042 0.147E-02 0.007859 0.127E-04 42940.0020
649 -247.543753 0.135E-03 0.518000 0.147E-02 0.007859 0.127E-04 42943.4651
650 -247.543754 0.134E-03 0.518009 0.147E-02 0.007859 0.127E-04 42948.4278
651 -247.543747 0.134E-03 0.517922 0.147E-02 0.007858 0.127E-04 42968.5696
652 -247.543739 0.134E-03 0.517842 0.147E-02 0.007857 0.126E-04 42970.4912
653 -247.543754 0.135E-03 0.518001 0.147E-02 0.007859 0.127E-04 42993.2338
656 -247.543766 0.135E-03 0.518133 0.147E-02 0.007860 0.127E-04 43023.4108
657 -247.543768 0.134E-03 0.518154 0.147E-02 0.007860 0.126E-04 43050.5417
658 -247.543768 0.134E-03 0.518173 0.147E-02 0.007860 0.126E-04 43063.1670
659 -247.543769 0.134E-03 0.518191 0.146E-02 0.007860 0.126E-04 43067.1132
660 -247.543769 0.134E-03 0.518199 0.146E-02 0.007860 0.126E-04 43077.9181
661 -247.543772 0.134E-03 0.518225 0.146E-02 0.007860 0.126E-04 43108.7445
662 -247.543770 0.133E-03 0.518189 0.146E-02 0.007860 0.125E-04 43122.5739
663 -247.543764 0.133E-03 0.518143 0.146E-02 0.007859 0.125E-04 43140.5813
664 -247.543759 0.133E-03 0.518078 0.146E-02 0.007859 0.125E-04 43161.0485
665 -247.543761 0.133E-03 0.518110 0.145E-02 0.007859 0.125E-04 43168.1005
666 -247.543771 0.133E-03 0.518210 0.145E-02 0.007860 0.125E-04 43188.1682
667 -247.543774 0.133E-03 0.518244 0.145E-02 0.007860 0.125E-04 43191.6062
668 -247.543771 0.133E-03 0.518202 0.145E-02 0.007860 0.125E-04 43198.4036
669 -247.543770 0.133E-03 0.518186 0.145E-02 0.007860 0.125E-04 43235.1416
670 -247.543779 0.133E-03 0.518279 0.145E-02 0.007861 0.125E-04 43244.0818
671 -247.543775 0.133E-03 0.518244 0.145E-02 0.007860 0.125E-04 43245.5892
672 -247.543769 0.133E-03 0.518187 0.145E-02 0.007860 0.125E-04 43274.9045
673 -247.543772 0.132E-03 0.518208 0.145E-02 0.007860 0.125E-04 43281.7324
674 -247.543770 0.132E-03 0.518175 0.144E-02 0.007860 0.124E-04 43286.4681
675 -247.543773 0.132E-03 0.518210 0.144E-02 0.007860 0.124E-04 43303.5826
677 -247.543776 0.132E-03 0.518228 0.144E-02 0.007861 0.124E-04 43312.2382
678 -247.543775 0.131E-03 0.518218 0.144E-02 0.007861 0.124E-04 43323.4436
679 -247.543781 0.131E-03 0.518309 0.144E-02 0.007861 0.124E-04 43361.8137
681 -247.543776 0.131E-03 0.518277 0.143E-02 0.007860 0.123E-04 43375.9363
682 -247.543781 0.131E-03 0.518337 0.143E-02 0.007861 0.123E-04 43401.2137
683 -247.543791 0.131E-03 0.518450 0.143E-02 0.007862 0.123E-04 43422.0002
684 -247.543789 0.131E-03 0.518426 0.143E-02 0.007861 0.123E-04 43453.7502
685 -247.543788 0.131E-03 0.518419 0.143E-02 0.007861 0.123E-04 43476.0735
686 -247.543785 0.131E-03 0.518388 0.143E-02 0.007861 0.123E-04 43488.3148
687 -247.543787 0.130E-03 0.518408 0.143E-02 0.007861 0.123E-04 43504.7999
689 -247.543797 0.130E-03 0.518512 0.142E-02 0.007862 0.123E-04 43510.4075
690 -247.543793 0.130E-03 0.518479 0.142E-02 0.007862 0.123E-04 43515.9684
691 -247.543794 0.130E-03 0.518491 0.142E-02 0.007862 0.122E-04 43520.0628
692 -247.543799 0.130E-03 0.518542 0.142E-02 0.007862 0.122E-04 43533.9568
693 -247.543803 0.130E-03 0.518581 0.142E-02 0.007863 0.122E-04 43545.6220
694 -247.543797 0.130E-03 0.518514 0.142E-02 0.007862 0.122E-04 43563.6286
695 -247.543797 0.130E-03 0.518513 0.142E-02 0.007862 0.122E-04 43569.8860
696 -247.543792 0.129E-03 0.518463 0.141E-02 0.007862 0.122E-04 43573.6618
697 -247.543806 0.130E-03 0.518627 0.142E-02 0.007863 0.122E-04 43577.9958
698 -247.543800 0.130E-03 0.518562 0.142E-02 0.007862 0.122E-04 43604.1456
699 -247.543803 0.130E-03 0.518588 0.142E-02 0.007863 0.122E-04 43605.9823
700 -247.543813 0.130E-03 0.518693 0.142E-02 0.007864 0.122E-04 43621.6418
701 -247.543816 0.130E-03 0.518726 0.142E-02 0.007864 0.122E-04 43632.0802
702 -247.543808 0.130E-03 0.518640 0.142E-02 0.007863 0.122E-04 43649.9960
704 -247.543805 0.130E-03 0.518609 0.142E-02 0.007863 0.122E-04 43651.7999
705 -247.543807 0.129E-03 0.518639 0.142E-02 0.007863 0.122E-04 43656.5407
706 -247.543818 0.130E-03 0.518751 0.142E-02 0.007864 0.122E-04 43662.5836
707 -247.543830 0.130E-03 0.518859 0.142E-02 0.007865 0.123E-04 43685.7376
708 -247.543824 0.130E-03 0.518799 0.142E-02 0.007865 0.122E-04 43694.5529
709 -247.543821 0.130E-03 0.518771 0.142E-02 0.007864 0.122E-04 43716.5032
710 -247.543818 0.130E-03 0.518733 0.142E-02 0.007864 0.122E-04 43753.2074
711 -247.543823 0.130E-03 0.518790 0.142E-02 0.007865 0.122E-04 43764.4444
712 -247.543834 0.130E-03 0.518915 0.142E-02 0.007866 0.122E-04 43770.8340
713 -247.543832 0.130E-03 0.518902 0.142E-02 0.007865 0.122E-04 43806.5031
714 -247.543839 0.130E-03 0.518980 0.142E-02 0.007866 0.122E-04 43821.3588
715 -247.543836 0.130E-03 0.518954 0.142E-02 0.007866 0.122E-04 43827.0648
716 -247.543829 0.130E-03 0.518875 0.142E-02 0.007865 0.122E-04 43831.4149
717 -247.543823 0.130E-03 0.518813 0.141E-02 0.007864 0.122E-04 43857.1277
718 -247.543819 0.129E-03 0.518766 0.141E-02 0.007864 0.122E-04 43886.7598
719 -247.543814 0.129E-03 0.518716 0.141E-02 0.007864 0.122E-04 43912.8331
720 -247.543812 0.129E-03 0.518690 0.141E-02 0.007863 0.122E-04 43923.2630
721 -247.543824 0.130E-03 0.518823 0.142E-02 0.007865 0.122E-04 43931.4154
722 -247.543823 0.129E-03 0.518814 0.141E-02 0.007864 0.122E-04 43939.7816
723 -247.543824 0.129E-03 0.518818 0.141E-02 0.007865 0.122E-04 43944.7375
724 -247.543820 0.129E-03 0.518771 0.141E-02 0.007864 0.122E-04 43951.3655
725 -247.543817 0.129E-03 0.518731 0.141E-02 0.007864 0.122E-04 43968.5639
726 -247.543812 0.129E-03 0.518687 0.141E-02 0.007863 0.121E-04 43983.5894
727 -247.543818 0.129E-03 0.518756 0.141E-02 0.007864 0.121E-04 43995.5673
730 -247.543808 0.129E-03 0.518645 0.140E-02 0.007863 0.121E-04 43999.7290
731 -247.543804 0.128E-03 0.518603 0.140E-02 0.007863 0.121E-04 44004.2695
732 -247.543796 0.128E-03 0.518527 0.140E-02 0.007862 0.121E-04 44006.4544
733 -247.543798 0.128E-03 0.518551 0.140E-02 0.007862 0.121E-04 44009.0683
734 -247.543796 0.128E-03 0.518534 0.140E-02 0.007862 0.120E-04 44034.1089
735 -247.543792 0.128E-03 0.518498 0.140E-02 0.007861 0.120E-04 44064.1285
736 -247.543792 0.128E-03 0.518491 0.139E-02 0.007861 0.120E-04 44065.9833
737 -247.543796 0.127E-03 0.518527 0.139E-02 0.007862 0.120E-04 44072.1169
738 -247.543794 0.127E-03 0.518504 0.139E-02 0.007861 0.120E-04 44082.1137
739 -247.543791 0.127E-03 0.518472 0.139E-02 0.007861 0.120E-04 44089.7475
740 -247.543790 0.127E-03 0.518451 0.139E-02 0.007861 0.120E-04 44109.0851
741 -247.543791 0.127E-03 0.518470 0.139E-02 0.007861 0.119E-04 44137.3251
742 -247.543797 0.127E-03 0.518538 0.139E-02 0.007862 0.119E-04 44146.6021
743 -247.543803 0.127E-03 0.518607 0.139E-02 0.007862 0.119E-04 44162.7246
744 -247.543800 0.127E-03 0.518583 0.138E-02 0.007862 0.119E-04 44168.5546
745 -247.543804 0.127E-03 0.518628 0.138E-02 0.007862 0.119E-04 44178.0031
746 -247.543799 0.126E-03 0.518574 0.138E-02 0.007862 0.119E-04 44206.6723
747 -247.543803 0.126E-03 0.518618 0.138E-02 0.007862 0.119E-04 44248.0658
748 -247.543803 0.126E-03 0.518611 0.138E-02 0.007862 0.119E-04 44254.2244
749 -247.543802 0.126E-03 0.518603 0.138E-02 0.007862 0.119E-04 44258.6379
750 -247.543802 0.126E-03 0.518603 0.137E-02 0.007862 0.118E-04 44265.1509
751 -247.543799 0.126E-03 0.518569 0.137E-02 0.007862 0.118E-04 44275.7761
752 -247.543801 0.126E-03 0.518592 0.137E-02 0.007862 0.118E-04 44276.8509
753 -247.543803 0.125E-03 0.518611 0.137E-02 0.007862 0.118E-04 44285.7841
755 -247.543801 0.125E-03 0.518599 0.137E-02 0.007862 0.118E-04 44289.4411
756 -247.543799 0.125E-03 0.518571 0.137E-02 0.007862 0.118E-04 44292.5311
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
7.861890617293978E-003
-------
.. >>>>> [ RES MEM : 7.530949 GB ] [ VIRT MEM : 18.960560 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 64188.758080 s ] [ CPU TIME: 8173936.048404 s ] <<<<< ..
* Number of generators 5242855
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.532635 GB ] [ VIRT MEM : 18.960560 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 64188.866855 s ] [ CPU TIME: 8173937.314028 s ] <<<<< ..
* Number of selectors 5242855
* pt2_n_tasks_max 525
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9247144970861333
Summary at N_det = 5242880
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -247.48096314
# PT2 -0.06283590 0.00012504
# rPT2 -0.06234575 0.00012407
#
# E+PT2 -247.54379904 0.00012504
# E+rPT2 -247.54330889 0.00012407
# ============ =============================
N_det = 5242880
N_states = 1
* State 1
< S^2 > = 3.431016961897510E-003
E = -247.480963143728
Variance = 0.518571185297764 +/- 1.366896180852398E-003
PT norm = 8.866730297744473E-002 +/- 6.632382334307409E-005
PT2 = -6.283590099219737E-002 +/- 1.250417802048379E-004
rPT2 = -6.234574556014982E-002 +/- 1.240663838656034E-004
E+PT2 = -247.543799044720 +/- 1.250417802048379E-004
E+rPT2 = -247.543308889288 +/- 1.240663838656034E-004
-----
Energy components
=================
State 1
---------
Vnn = 206.521977569841
Ven = -988.870949088788
Vee = 287.598598197476
Vecp = 0.000000000000000E+000
T = 247.269410177744
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0697 -247.59081856
-0.0770 -247.59221008
-0.0839 -247.59550924
-0.0922 -247.59508236
-0.1015 -247.59431986
-0.1131 -247.59357760
-0.1295 -247.59129217
=========== ===================
* Number of unique alpha determinants 619893
* Number of unique beta determinants 619883
.. >>>>> [ RES MEM : 7.815655 GB ] [ VIRT MEM : 20.742661 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 64636.841674 s ] [ CPU TIME: 8223697.584356 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) 17.94142102450132
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -247.4809631437 0.003431 0.163E-02
1 -247.4934473661 0.003292 0.239E-03
2 -247.4937905554 0.003452 0.212E-04
3 -247.4938529067 0.003529 0.277E-05
4 -247.4938703298 0.003554 0.900E-06
5 -247.4938769173 0.003558 0.316E-06
6 -247.4938790522 0.003562 0.857E-07
7 -247.4938796016 0.003564 0.208E-07
8 -247.4938797229 0.003565 0.489E-08
9 -247.4938797511 0.003565 0.117E-08
10 -247.4938797579 0.003565 0.292E-09
11 -247.4938797596 0.003565 0.738E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 19.148109 GB ] [ VIRT MEM : 34.750481 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 69378.886156 s ] [ CPU TIME: 8769894.181739 s ] <<<<< ..
.. >>>>> [ RES MEM : 7.663677 GB ] [ VIRT MEM : 20.570774 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 69380.041167 s ] [ CPU TIME: 8769905.692920 s ] <<<<< ..
* Energy of state 1 -247.4938797595685
* S^2 of state 1 0.3564568609893667E-02
* Saved determinants 10485760
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 7.653149 GB ] [ VIRT MEM : 20.570774 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 69442.005660 s ] [ CPU TIME: 8770448.203739 s ] <<<<< ..
* Number of generators 10485726
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.451656 GB ] [ VIRT MEM : 19.638645 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 69445.551052 s ] [ CPU TIME: 8770685.341234 s ] <<<<< ..
* Number of selectors 10485726
* pt2_n_tasks_max 870
* PT2 Energy denominator -247.4938797595685
.. >>>>> [ RES MEM : 9.045185 GB ] [ VIRT MEM : 21.328106 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 69450.626467 s ] [ CPU TIME: 8771197.912865 s ] <<<<< ..
* Number of generators 10485726
* Number of comb teeth 100
.. >>>>> [ RES MEM : 9.045185 GB ] [ VIRT MEM : 21.328106 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 69450.865409 s ] [ CPU TIME: 8771198.151641 s ] <<<<< ..
* Number of selectors 10485726
* pt2_n_tasks_max 870
* Number of tasks 11235895
* Number of fragmented tasks 12705
* Number of threads for PT2 128
* Memory (Gb) 66.35032759614289
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -247.554394 0.126E-02 0.512816 0.171E-01 0.007382 0.778E-04 10194.6870
4 -247.553098 0.164E-02 0.502156 0.162E-01 0.007219 0.186E-03 12318.3483
5 -247.552632 0.134E-02 0.497258 0.133E-01 0.007175 0.148E-03 14328.7300
6 -247.552176 0.118E-02 0.490799 0.127E-01 0.007155 0.121E-03 16325.7307
7 -247.552267 0.992E-03 0.492667 0.108E-01 0.007155 0.101E-03 18085.7006
8 -247.551372 0.127E-02 0.483395 0.134E-01 0.007067 0.128E-03 20132.4773
9 -247.551288 0.112E-02 0.481800 0.119E-01 0.007065 0.112E-03 21913.0697
10 -247.551107 0.101E-02 0.480293 0.107E-01 0.007045 0.102E-03 22328.0352
11 -247.550926 0.931E-03 0.479360 0.970E-02 0.007016 0.966E-04 22854.8100
12 -247.551286 0.929E-03 0.483662 0.989E-02 0.007043 0.929E-04 23986.2283
13 -247.550572 0.112E-02 0.476564 0.116E-01 0.006970 0.113E-03 24359.3847
14 -247.550103 0.114E-02 0.471942 0.117E-01 0.006923 0.115E-03 25527.0262
15 -247.550279 0.108E-02 0.473370 0.110E-01 0.006943 0.109E-03 26339.3061
16 -247.550039 0.104E-02 0.470675 0.106E-01 0.006921 0.104E-03 26440.4619
17 -247.549840 0.992E-03 0.468564 0.102E-01 0.006903 0.996E-04 26722.2291
18 -247.549785 0.936E-03 0.467379 0.968E-02 0.006904 0.938E-04 27606.1155
19 -247.549944 0.899E-03 0.469236 0.934E-02 0.006917 0.897E-04 29025.0655
20 -247.549752 0.872E-03 0.467773 0.897E-02 0.006893 0.879E-04 30344.8659
21 -247.549913 0.845E-03 0.469510 0.871E-02 0.006909 0.850E-04 30521.4788
22 -247.549980 0.808E-03 0.470242 0.833E-02 0.006915 0.813E-04 31021.1731
23 -247.549882 0.778E-03 0.469333 0.803E-02 0.006904 0.782E-04 31438.0760
24 -247.550097 0.775E-03 0.471616 0.802E-02 0.006925 0.777E-04 31927.3511
25 -247.550136 0.744E-03 0.472321 0.772E-02 0.006925 0.745E-04 32234.4149
26 -247.549925 0.747E-03 0.469984 0.777E-02 0.006907 0.746E-04 32487.3071
27 -247.549735 0.744E-03 0.467989 0.774E-02 0.006888 0.742E-04 33641.3039
28 -247.549687 0.718E-03 0.467941 0.745E-02 0.006879 0.720E-04 34825.7598
29 -247.549634 0.695E-03 0.467300 0.722E-02 0.006875 0.696E-04 35859.2350
30 -247.549580 0.673E-03 0.466581 0.701E-02 0.006873 0.672E-04 36818.5982
31 -247.549555 0.652E-03 0.466656 0.679E-02 0.006869 0.652E-04 37113.0312
32 -247.549623 0.635E-03 0.467590 0.664E-02 0.006871 0.632E-04 38068.4487
33 -247.549563 0.618E-03 0.466901 0.647E-02 0.006866 0.614E-04 38458.4847
34 -247.549560 0.601E-03 0.466748 0.629E-02 0.006867 0.598E-04 39530.7041
35 -247.549464 0.592E-03 0.465986 0.615E-02 0.006855 0.592E-04 39846.6416
36 -247.549482 0.575E-03 0.466458 0.600E-02 0.006854 0.575E-04 40227.8417
37 -247.549492 0.558E-03 0.466657 0.584E-02 0.006854 0.554E-04 40492.0972
38 -247.549423 0.547E-03 0.465853 0.574E-02 0.006847 0.543E-04 40717.9358
39 -247.549290 0.549E-03 0.464426 0.577E-02 0.006835 0.544E-04 41002.6500
40 -247.549254 0.533E-03 0.464036 0.561E-02 0.006832 0.527E-04 41376.7450
41 -247.549130 0.535E-03 0.462715 0.563E-02 0.006820 0.529E-04 42025.4123
42 -247.549131 0.522E-03 0.462935 0.550E-02 0.006817 0.517E-04 42721.3999
43 -247.549107 0.510E-03 0.462829 0.537E-02 0.006813 0.506E-04 43528.4580
44 -247.549127 0.498E-03 0.463019 0.523E-02 0.006815 0.495E-04 43714.5337
45 -247.549011 0.500E-03 0.461975 0.522E-02 0.006802 0.501E-04 44060.5141
46 -247.549002 0.489E-03 0.461864 0.510E-02 0.006802 0.490E-04 44230.7018
47 -247.548980 0.481E-03 0.461732 0.502E-02 0.006799 0.481E-04 44897.0744
48 -247.549011 0.472E-03 0.461882 0.492E-02 0.006804 0.474E-04 45157.4103
49 -247.548975 0.464E-03 0.461450 0.484E-02 0.006801 0.465E-04 45481.6954
50 -247.548942 0.457E-03 0.461264 0.477E-02 0.006796 0.458E-04 45919.7653
51 -247.549108 0.481E-03 0.463185 0.505E-02 0.006808 0.473E-04 46201.3515
52 -247.549049 0.475E-03 0.462476 0.500E-02 0.006804 0.466E-04 46557.3621
53 -247.549065 0.467E-03 0.462916 0.493E-02 0.006802 0.457E-04 46741.0762
54 -247.549009 0.458E-03 0.462386 0.483E-02 0.006796 0.449E-04 47054.9100
55 -247.549170 0.478E-03 0.464230 0.509E-02 0.006811 0.466E-04 47339.2417
56 -247.549174 0.469E-03 0.464326 0.500E-02 0.006811 0.457E-04 47511.1467
57 -247.549213 0.459E-03 0.464799 0.489E-02 0.006814 0.449E-04 47609.0789
58 -247.549187 0.452E-03 0.464521 0.481E-02 0.006812 0.442E-04 47941.3827
59 -247.549170 0.445E-03 0.464369 0.473E-02 0.006810 0.435E-04 48050.6636
60 -247.549105 0.442E-03 0.463681 0.469E-02 0.006804 0.433E-04 48229.1977
61 -247.549102 0.435E-03 0.463623 0.461E-02 0.006804 0.426E-04 48471.3904
62 -247.549078 0.428E-03 0.463324 0.454E-02 0.006802 0.420E-04 48685.8900
63 -247.549129 0.424E-03 0.463821 0.450E-02 0.006808 0.417E-04 49037.3081
64 -247.549039 0.427E-03 0.462897 0.452E-02 0.006799 0.421E-04 49166.5259
65 -247.549129 0.430E-03 0.463974 0.458E-02 0.006807 0.422E-04 49340.9031
66 -247.549082 0.425E-03 0.463479 0.452E-02 0.006803 0.417E-04 49444.7438
67 -247.549032 0.421E-03 0.463022 0.447E-02 0.006796 0.416E-04 49577.7915
68 -247.549027 0.415E-03 0.463067 0.441E-02 0.006794 0.410E-04 49766.1589
69 -247.549065 0.411E-03 0.463461 0.436E-02 0.006798 0.406E-04 49988.3910
70 -247.549003 0.409E-03 0.462805 0.435E-02 0.006792 0.404E-04 50034.4290
71 -247.548950 0.407E-03 0.462325 0.431E-02 0.006786 0.403E-04 50289.9363
72 -247.548949 0.401E-03 0.462293 0.425E-02 0.006786 0.397E-04 50321.3239
73 -247.548994 0.398E-03 0.462917 0.424E-02 0.006790 0.393E-04 50439.1732
74 -247.548965 0.394E-03 0.462609 0.419E-02 0.006787 0.389E-04 50720.2221
75 -247.548970 0.391E-03 0.462967 0.416E-02 0.006783 0.387E-04 50818.9585
76 -247.548967 0.386E-03 0.462811 0.411E-02 0.006784 0.382E-04 50962.3232
77 -247.549029 0.386E-03 0.463493 0.411E-02 0.006790 0.382E-04 51199.5593
78 -247.549153 0.401E-03 0.464846 0.428E-02 0.006802 0.394E-04 51418.5549
79 -247.549149 0.395E-03 0.464715 0.423E-02 0.006802 0.389E-04 51444.1629
80 -247.549196 0.393E-03 0.465349 0.422E-02 0.006806 0.386E-04 51710.0697
81 -247.549133 0.393E-03 0.464699 0.422E-02 0.006800 0.385E-04 51794.2161
82 -247.549113 0.389E-03 0.464501 0.417E-02 0.006797 0.381E-04 51994.6480
83 -247.549106 0.384E-03 0.464367 0.412E-02 0.006797 0.377E-04 52032.0112
84 -247.549135 0.381E-03 0.464796 0.409E-02 0.006798 0.372E-04 52238.7044
85 -247.549109 0.377E-03 0.464430 0.406E-02 0.006797 0.368E-04 52410.1179
86 -247.549125 0.373E-03 0.464489 0.401E-02 0.006800 0.365E-04 52603.2598
87 -247.549121 0.369E-03 0.464421 0.397E-02 0.006799 0.361E-04 52831.1842
88 -247.549128 0.364E-03 0.464543 0.392E-02 0.006800 0.357E-04 52840.1743
89 -247.549135 0.360E-03 0.464523 0.388E-02 0.006801 0.353E-04 53016.1380
90 -247.549164 0.356E-03 0.464984 0.384E-02 0.006802 0.348E-04 53038.3879
91 -247.549136 0.353E-03 0.464786 0.380E-02 0.006798 0.346E-04 53307.6604
92 -247.549197 0.355E-03 0.465501 0.383E-02 0.006803 0.346E-04 53487.0103
93 -247.549178 0.352E-03 0.465311 0.379E-02 0.006801 0.343E-04 53638.8705
94 -247.549164 0.348E-03 0.465254 0.375E-02 0.006798 0.341E-04 53693.6564
95 -247.549117 0.348E-03 0.464710 0.375E-02 0.006794 0.339E-04 53775.3679
96 -247.549163 0.347E-03 0.465163 0.374E-02 0.006799 0.339E-04 53935.3699
97 -247.549202 0.346E-03 0.465564 0.372E-02 0.006803 0.338E-04 54162.5360
98 -247.549160 0.344E-03 0.465160 0.370E-02 0.006799 0.336E-04 54259.7311
99 -247.549169 0.340E-03 0.465323 0.367E-02 0.006799 0.333E-04 54263.8452
100 -247.549184 0.337E-03 0.465599 0.364E-02 0.006799 0.330E-04 54406.2605
101 -247.549169 0.334E-03 0.465438 0.361E-02 0.006797 0.327E-04 54506.4667
102 -247.549166 0.331E-03 0.465453 0.357E-02 0.006797 0.324E-04 54525.3549
103 -247.549186 0.328E-03 0.465615 0.354E-02 0.006799 0.321E-04 54760.9040
104 -247.549144 0.328E-03 0.465250 0.353E-02 0.006794 0.322E-04 54997.7328
105 -247.549106 0.327E-03 0.464859 0.351E-02 0.006790 0.321E-04 55222.2957
106 -247.549181 0.332E-03 0.465656 0.357E-02 0.006797 0.325E-04 55233.9099
107 -247.549243 0.336E-03 0.466449 0.365E-02 0.006802 0.326E-04 55336.8950
108 -247.549316 0.341E-03 0.467228 0.370E-02 0.006809 0.330E-04 55356.0177
109 -247.549298 0.338E-03 0.467120 0.367E-02 0.006807 0.328E-04 55467.6296
110 -247.549264 0.337E-03 0.466782 0.365E-02 0.006804 0.327E-04 55632.2791
111 -247.549265 0.334E-03 0.466774 0.362E-02 0.006804 0.324E-04 55842.4165
112 -247.549344 0.340E-03 0.467623 0.368E-02 0.006811 0.329E-04 55900.5902
113 -247.549345 0.337E-03 0.467665 0.365E-02 0.006811 0.326E-04 56113.8628
114 -247.549292 0.338E-03 0.467141 0.366E-02 0.006805 0.328E-04 56315.7202
115 -247.549300 0.335E-03 0.467282 0.363E-02 0.006806 0.325E-04 56445.9628
116 -247.549324 0.334E-03 0.467603 0.362E-02 0.006807 0.324E-04 56486.2850
117 -247.549296 0.333E-03 0.467321 0.360E-02 0.006804 0.322E-04 56533.3846
118 -247.549297 0.330E-03 0.467320 0.357E-02 0.006804 0.320E-04 56643.1652
119 -247.549325 0.328E-03 0.467674 0.356E-02 0.006806 0.318E-04 56696.9578
120 -247.549315 0.326E-03 0.467600 0.353E-02 0.006805 0.315E-04 56958.6099
121 -247.549266 0.327E-03 0.467068 0.354E-02 0.006800 0.316E-04 56978.4066
122 -247.549276 0.324E-03 0.467265 0.351E-02 0.006800 0.313E-04 57145.6896
123 -247.549298 0.322E-03 0.467563 0.350E-02 0.006802 0.311E-04 57379.4494
124 -247.549269 0.321E-03 0.467213 0.349E-02 0.006799 0.309E-04 57624.2460
125 -247.549271 0.319E-03 0.467153 0.346E-02 0.006801 0.308E-04 57850.9871
126 -247.549271 0.316E-03 0.467191 0.343E-02 0.006800 0.305E-04 58080.7978
127 -247.549333 0.320E-03 0.468005 0.350E-02 0.006804 0.306E-04 58134.5901
128 -247.549362 0.318E-03 0.468252 0.348E-02 0.006808 0.306E-04 58358.1109
129 -247.549357 0.316E-03 0.468184 0.346E-02 0.006807 0.304E-04 58407.2579
130 -247.549362 0.314E-03 0.468291 0.343E-02 0.006807 0.301E-04 58410.3483
131 -247.549335 0.311E-03 0.467950 0.340E-02 0.006805 0.297E-04 58594.3914
132 -247.549352 0.309E-03 0.468104 0.338E-02 0.006807 0.296E-04 58660.0483
133 -247.549365 0.307E-03 0.468235 0.335E-02 0.006809 0.294E-04 58690.3116
134 -247.549338 0.306E-03 0.467914 0.334E-02 0.006806 0.293E-04 58852.7151
135 -247.549319 0.304E-03 0.467781 0.332E-02 0.006804 0.292E-04 58977.4478
136 -247.549317 0.302E-03 0.467751 0.330E-02 0.006803 0.289E-04 59132.9428
137 -247.549292 0.300E-03 0.467482 0.329E-02 0.006801 0.288E-04 59357.4483
138 -247.549263 0.300E-03 0.467207 0.329E-02 0.006797 0.286E-04 59546.0531
139 -247.549296 0.300E-03 0.467564 0.329E-02 0.006801 0.286E-04 59594.3906
140 -247.549277 0.298E-03 0.467343 0.327E-02 0.006799 0.284E-04 59605.2148
141 -247.549292 0.297E-03 0.467521 0.325E-02 0.006800 0.282E-04 59750.6687
142 -247.549326 0.296E-03 0.467886 0.325E-02 0.006803 0.282E-04 59927.6224
143 -247.549315 0.295E-03 0.467751 0.323E-02 0.006803 0.281E-04 60153.4406
144 -247.549293 0.293E-03 0.467550 0.321E-02 0.006800 0.280E-04 60249.9970
145 -247.549327 0.293E-03 0.467946 0.322E-02 0.006803 0.279E-04 60300.0369
146 -247.549371 0.291E-03 0.468357 0.319E-02 0.006807 0.279E-04 60447.5286
147 -247.549394 0.290E-03 0.468616 0.318E-02 0.006809 0.277E-04 60646.8738
148 -247.549412 0.289E-03 0.468842 0.316E-02 0.006811 0.276E-04 60743.2324
149 -247.549436 0.288E-03 0.469112 0.315E-02 0.006813 0.275E-04 60911.7898
150 -247.549431 0.286E-03 0.469086 0.313E-02 0.006812 0.273E-04 60933.2217
151 -247.549447 0.285E-03 0.469274 0.312E-02 0.006814 0.272E-04 61101.3114
152 -247.549448 0.283E-03 0.469269 0.310E-02 0.006814 0.270E-04 61313.0564
153 -247.549454 0.283E-03 0.469340 0.309E-02 0.006815 0.270E-04 61510.7400
154 -247.549401 0.286E-03 0.468795 0.312E-02 0.006809 0.274E-04 61724.7716
155 -247.549415 0.284E-03 0.468937 0.311E-02 0.006811 0.272E-04 61927.0223
156 -247.549398 0.283E-03 0.468763 0.309E-02 0.006809 0.271E-04 62070.1914
157 -247.549400 0.281E-03 0.468794 0.307E-02 0.006809 0.269E-04 62169.8451
158 -247.549401 0.280E-03 0.468768 0.305E-02 0.006810 0.267E-04 62259.1105
159 -247.549446 0.281E-03 0.469260 0.307E-02 0.006814 0.268E-04 62423.9294
160 -247.549407 0.281E-03 0.468852 0.306E-02 0.006810 0.269E-04 62592.8964
161 -247.549433 0.280E-03 0.469096 0.305E-02 0.006813 0.269E-04 62606.5872
162 -247.549466 0.280E-03 0.469451 0.305E-02 0.006816 0.269E-04 62692.5828
163 -247.549455 0.279E-03 0.469312 0.304E-02 0.006815 0.267E-04 62908.0271
164 -247.549436 0.278E-03 0.469146 0.303E-02 0.006813 0.266E-04 62929.1125
165 -247.549422 0.276E-03 0.469018 0.301E-02 0.006811 0.265E-04 63119.9287
166 -247.549389 0.277E-03 0.468661 0.301E-02 0.006808 0.265E-04 63121.6760
167 -247.549355 0.277E-03 0.468338 0.301E-02 0.006804 0.266E-04 63217.6470
168 -247.549346 0.276E-03 0.468224 0.300E-02 0.006803 0.265E-04 63361.5876
169 -247.549337 0.274E-03 0.468122 0.298E-02 0.006803 0.263E-04 63534.8942
170 -247.549319 0.273E-03 0.467918 0.297E-02 0.006801 0.262E-04 63743.4939
171 -247.549300 0.274E-03 0.467675 0.298E-02 0.006800 0.264E-04 63904.9749
172 -247.549295 0.273E-03 0.467582 0.297E-02 0.006799 0.262E-04 64126.9300
173 -247.549279 0.272E-03 0.467367 0.296E-02 0.006798 0.261E-04 64174.3877
174 -247.549255 0.271E-03 0.467077 0.295E-02 0.006796 0.260E-04 64333.5480
175 -247.549278 0.271E-03 0.467282 0.294E-02 0.006799 0.260E-04 64531.2599
176 -247.549271 0.269E-03 0.467162 0.293E-02 0.006798 0.258E-04 64626.0883
177 -247.549286 0.268E-03 0.467300 0.292E-02 0.006800 0.257E-04 64794.6941
178 -247.549265 0.267E-03 0.467076 0.291E-02 0.006798 0.257E-04 64796.6660
179 -247.549262 0.266E-03 0.467034 0.289E-02 0.006798 0.255E-04 64847.6487
180 -247.549188 0.265E-03 0.466327 0.287E-02 0.006790 0.255E-04 64890.6599
181 -247.549169 0.264E-03 0.466120 0.286E-02 0.006788 0.254E-04 65094.3441
182 -247.549156 0.263E-03 0.465969 0.285E-02 0.006787 0.253E-04 65289.1902
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821 -247.549530 0.129E-03 0.469609 0.142E-02 0.006826 0.120E-04 83626.1358
824 -247.549533 0.128E-03 0.469655 0.141E-02 0.006826 0.120E-04 83633.2558
826 -247.549552 0.128E-03 0.469847 0.141E-02 0.006828 0.120E-04 83634.4757
828 -247.549552 0.128E-03 0.469847 0.141E-02 0.006828 0.120E-04 83646.9852
833 -247.549547 0.127E-03 0.469795 0.140E-02 0.006827 0.120E-04 83653.3219
835 -247.549544 0.127E-03 0.469764 0.140E-02 0.006827 0.119E-04 83661.9098
837 -247.549542 0.127E-03 0.469739 0.139E-02 0.006827 0.119E-04 83671.3873
848 -247.549540 0.126E-03 0.469694 0.138E-02 0.006827 0.118E-04 83682.5065
849 -247.549538 0.126E-03 0.469669 0.138E-02 0.006827 0.118E-04 83685.2514
855 -247.549531 0.125E-03 0.469606 0.137E-02 0.006826 0.117E-04 83699.2771
859 -247.549543 0.125E-03 0.469732 0.137E-02 0.006827 0.117E-04 83700.2792
865 -247.549548 0.124E-03 0.469788 0.137E-02 0.006828 0.117E-04 83709.5462
870 -247.549538 0.124E-03 0.469675 0.136E-02 0.006827 0.116E-04 83720.1573
872 -247.549545 0.124E-03 0.469764 0.136E-02 0.006827 0.116E-04 83731.9825
881 -247.549546 0.123E-03 0.469768 0.135E-02 0.006827 0.115E-04 83742.3162
883 -247.549553 0.123E-03 0.469837 0.135E-02 0.006828 0.115E-04 83747.5680
888 -247.549571 0.122E-03 0.470042 0.134E-02 0.006830 0.114E-04 83757.1222
890 -247.549566 0.121E-03 0.469976 0.134E-02 0.006830 0.114E-04 83770.2054
896 -247.549558 0.121E-03 0.469882 0.133E-02 0.006829 0.114E-04 83780.5877
900 -247.549549 0.121E-03 0.469792 0.133E-02 0.006828 0.113E-04 83787.8646
901 -247.549553 0.121E-03 0.469830 0.132E-02 0.006828 0.113E-04 83790.0906
902 -247.549546 0.121E-03 0.469758 0.132E-02 0.006828 0.113E-04 83794.4503
906 -247.549542 0.120E-03 0.469716 0.132E-02 0.006827 0.113E-04 83805.1087
912 -247.549534 0.120E-03 0.469641 0.131E-02 0.006826 0.112E-04 83814.2482
915 -247.549537 0.119E-03 0.469672 0.131E-02 0.006827 0.112E-04 83817.9858
918 -247.549529 0.119E-03 0.469575 0.131E-02 0.006826 0.112E-04 83825.8173
919 -247.549528 0.119E-03 0.469557 0.131E-02 0.006826 0.112E-04 83830.2120
922 -247.549526 0.119E-03 0.469530 0.131E-02 0.006826 0.112E-04 83834.7296
923 -247.549540 0.119E-03 0.469677 0.131E-02 0.006827 0.112E-04 83838.2426
924 -247.549539 0.119E-03 0.469683 0.131E-02 0.006827 0.112E-04 83839.6243
925 -247.549544 0.119E-03 0.469744 0.131E-02 0.006827 0.112E-04 83847.7472
932 -247.549557 0.119E-03 0.469860 0.131E-02 0.006829 0.112E-04 83859.9145
936 -247.549555 0.119E-03 0.469844 0.131E-02 0.006829 0.112E-04 83872.2167
940 -247.549555 0.118E-03 0.469842 0.130E-02 0.006829 0.111E-04 83873.7973
943 -247.549548 0.118E-03 0.469760 0.130E-02 0.006828 0.111E-04 83888.9389
949 -247.549535 0.118E-03 0.469616 0.130E-02 0.006827 0.111E-04 83895.1881
954 -247.549532 0.118E-03 0.469585 0.129E-02 0.006827 0.111E-04 83906.6802
955 -247.549535 0.118E-03 0.469608 0.129E-02 0.006827 0.111E-04 83907.9530
959 -247.549546 0.117E-03 0.469725 0.129E-02 0.006828 0.110E-04 83920.5625
962 -247.549546 0.117E-03 0.469743 0.128E-02 0.006828 0.110E-04 83927.8459
966 -247.549543 0.117E-03 0.469713 0.128E-02 0.006827 0.110E-04 83945.0962
974 -247.549541 0.116E-03 0.469667 0.127E-02 0.006827 0.109E-04 83955.4742
982 -247.549544 0.116E-03 0.469707 0.127E-02 0.006828 0.109E-04 83973.8780
985 -247.549540 0.115E-03 0.469671 0.127E-02 0.006827 0.109E-04 83976.9876
988 -247.549558 0.116E-03 0.469845 0.127E-02 0.006829 0.109E-04 83982.5760
995 -247.549560 0.115E-03 0.469844 0.126E-02 0.006829 0.108E-04 83988.9307
996 -247.549563 0.115E-03 0.469888 0.126E-02 0.006830 0.108E-04 83991.3514
1001 -247.549560 0.115E-03 0.469855 0.126E-02 0.006829 0.108E-04 84003.5260
1010 -247.549572 0.114E-03 0.469974 0.125E-02 0.006831 0.107E-04 84018.6991
1015 -247.549570 0.114E-03 0.469946 0.125E-02 0.006830 0.107E-04 84028.9681
1021 -247.549557 0.113E-03 0.469817 0.124E-02 0.006829 0.107E-04 84030.3450
1025 -247.549558 0.113E-03 0.469846 0.124E-02 0.006829 0.107E-04 84035.7200
1027 -247.549570 0.113E-03 0.469991 0.124E-02 0.006830 0.106E-04 84040.9353
1034 -247.549571 0.113E-03 0.469990 0.124E-02 0.006830 0.106E-04 84048.5550
1035 -247.549576 0.113E-03 0.470037 0.124E-02 0.006831 0.106E-04 84051.4793
1042 -247.549567 0.112E-03 0.469927 0.123E-02 0.006830 0.105E-04 84059.8820
1045 -247.549565 0.112E-03 0.469909 0.123E-02 0.006830 0.105E-04 84066.9229
1049 -247.549568 0.112E-03 0.469931 0.123E-02 0.006830 0.105E-04 84075.2228
1050 -247.549568 0.112E-03 0.469933 0.122E-02 0.006830 0.105E-04 84080.2515
1057 -247.549574 0.111E-03 0.469974 0.122E-02 0.006831 0.105E-04 84082.8190
1061 -247.549562 0.111E-03 0.469837 0.122E-02 0.006830 0.105E-04 84088.9421
1062 -247.549557 0.111E-03 0.469792 0.122E-02 0.006829 0.105E-04 84108.3139
1074 -247.549549 0.110E-03 0.469677 0.121E-02 0.006829 0.104E-04 84111.9613
1078 -247.549555 0.110E-03 0.469718 0.121E-02 0.006830 0.104E-04 84112.9945
1082 -247.549547 0.110E-03 0.469631 0.121E-02 0.006829 0.104E-04 84114.4019
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
6.829883706533460E-003
-------
.. >>>>> [ RES MEM : 11.502895 GB ] [ VIRT MEM : 23.689983 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 153606.424350 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 10485726
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 11.502895 GB ] [ VIRT MEM : 23.689983 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 153606.669433 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 10485726
* pt2_n_tasks_max 870
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9336938988748686
Summary at N_det = 10485760
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -247.49387976
# PT2 -0.05567657 0.00011005
# rPT2 -0.05529889 0.00010931
#
# E+PT2 -247.54955633 0.00011005
# E+rPT2 -247.54917865 0.00010931
# ============ =============================
N_det = 10485760
N_states = 1
* State 1
< S^2 > = 3.564568609893667E-003
E = -247.493879759569
Variance = 0.469733446922730 +/- 1.206381239989460E-003
PT norm = 8.264311046017968E-002 +/- 6.267142660523760E-005
PT2 = -5.567657144289582E-002 +/- 1.100539204743859E-004
rPT2 = -5.529888647914248E-002 +/- 1.093073638907444E-004
E+PT2 = -247.549556331011 +/- 1.100539204743859E-004
E+rPT2 = -247.549178646048 +/- 1.093073638907444E-004
-----
Energy components
=================
State 1
---------
Vnn = 206.521977569841
Ven = -988.892435941516
Vee = 287.578501956472
Vecp = 0.000000000000000E+000
T = 247.298076655635
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0623 -247.59524045
-0.0697 -247.59313087
-0.0770 -247.59308681
-0.0839 -247.59489574
-0.0922 -247.59476801
-0.1015 -247.59429913
-0.1131 -247.59374613
=========== ===================
* Number of unique alpha determinants 1052127
* Number of unique beta determinants 1052023
.. >>>>> [ RES MEM : 13.712898 GB ] [ VIRT MEM : 28.214886 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 153866.196121 s ] [ CPU TIME: ************** 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) 34.89768877625465
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -247.4938797596 0.003565 0.156E-02
1 -247.5060362309 0.003268 0.226E-03
2 -247.5063822154 0.003427 0.220E-04
3 -247.5064441719 0.003501 0.278E-05
4 -247.5064616689 0.003524 0.908E-06
5 -247.5064685202 0.003526 0.353E-06
6 -247.5064710544 0.003531 0.110E-06
7 -247.5064717920 0.003535 0.290E-07
8 -247.5064719648 0.003536 0.704E-08
9 -247.5064720056 0.003536 0.175E-08
10 -247.5064720158 0.003536 0.465E-09
11 -247.5064720186 0.003536 0.125E-09
12 -247.5064720194 0.003536 0.334E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 37.511768 GB ] [ VIRT MEM : 56.402401 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 156382.993836 s ] [ CPU TIME: ************** s ] <<<<< ..
.. >>>>> [ RES MEM : 13.605461 GB ] [ VIRT MEM : 28.043007 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 156385.267302 s ] [ CPU TIME: ************** s ] <<<<< ..
* Energy of state 1 -247.5064720193548
* S^2 of state 1 0.3536034378676416E-02
* Saved determinants 20971520
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 13.597546 GB ] [ VIRT MEM : 28.043007 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 156495.792775 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 20971481
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.305679 GB ] [ VIRT MEM : 24.335106 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 156502.808320 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 20971481
* pt2_n_tasks_max 870
* PT2 Energy denominator -247.5064720193548
.. >>>>> [ RES MEM : 15.489956 GB ] [ VIRT MEM : 27.717754 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 156514.930149 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 20971481
* Number of comb teeth 100
.. >>>>> [ RES MEM : 15.489956 GB ] [ VIRT MEM : 27.717754 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 156515.382569 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 20971481
* pt2_n_tasks_max 870
* Number of tasks 21750108
* Number of fragmented tasks 13421
* Number of threads for PT2 128
* Memory (Gb) 67.49368679847568
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -247.558168 0.177E-02 0.452532 0.168E-01 0.006137 0.194E-03 1667.2719
4 -247.558601 0.128E-02 0.457956 0.127E-01 0.006168 0.135E-03 2014.7544
5 -247.558622 0.976E-03 0.460044 0.996E-02 0.006158 0.103E-03 2335.1163
6 -247.558041 0.996E-03 0.453965 0.103E-01 0.006098 0.104E-03 2655.9807
7 -247.557480 0.102E-02 0.446711 0.115E-01 0.006058 0.967E-04 2934.2254
8 -247.558283 0.121E-02 0.454830 0.130E-01 0.006138 0.119E-03 3261.6794
9 -247.558057 0.109E-02 0.452348 0.117E-01 0.006120 0.106E-03 3569.6001
10 -247.558135 0.980E-03 0.452525 0.105E-01 0.006135 0.953E-04 3630.6564
11 -247.557099 0.138E-02 0.441663 0.146E-01 0.006032 0.136E-03 3675.7129
12 -247.556796 0.129E-02 0.438021 0.138E-01 0.006005 0.126E-03 3891.0240
13 -247.556778 0.118E-02 0.438957 0.127E-01 0.005994 0.117E-03 3948.4287
14 -247.556946 0.111E-02 0.440257 0.118E-01 0.006012 0.109E-03 4156.4327
15 -247.556676 0.106E-02 0.437520 0.113E-01 0.005984 0.105E-03 4303.1382
16 -247.556318 0.106E-02 0.433352 0.114E-01 0.005954 0.103E-03 4318.9889
17 -247.556660 0.105E-02 0.435695 0.109E-01 0.005999 0.107E-03 4380.6756
18 -247.556616 0.993E-03 0.435028 0.103E-01 0.005997 0.101E-03 4512.9829
19 -247.556367 0.972E-03 0.432524 0.101E-01 0.005971 0.987E-04 4747.2473
20 -247.556224 0.933E-03 0.431551 0.962E-02 0.005951 0.958E-04 4966.8666
21 -247.556349 0.896E-03 0.432887 0.925E-02 0.005963 0.919E-04 4999.1134
22 -247.556076 0.896E-03 0.429774 0.936E-02 0.005939 0.908E-04 5075.4626
23 -247.556059 0.856E-03 0.429998 0.894E-02 0.005934 0.869E-04 5137.2375
24 -247.556209 0.833E-03 0.431873 0.876E-02 0.005946 0.839E-04 5257.0463
25 -247.556247 0.798E-03 0.432056 0.839E-02 0.005951 0.803E-04 5327.2192
26 -247.556067 0.787E-03 0.429895 0.835E-02 0.005936 0.785E-04 5351.0563
27 -247.555810 0.801E-03 0.427079 0.852E-02 0.005913 0.791E-04 5555.7978
28 -247.555527 0.824E-03 0.424092 0.877E-02 0.005885 0.811E-04 5751.5088
29 -247.555517 0.794E-03 0.423931 0.846E-02 0.005885 0.782E-04 5927.4568
30 -247.555474 0.768E-03 0.422883 0.824E-02 0.005888 0.756E-04 6080.8566
31 -247.555355 0.750E-03 0.421863 0.802E-02 0.005875 0.740E-04 6109.9662
32 -247.555317 0.727E-03 0.421363 0.778E-02 0.005872 0.716E-04 6279.5100
33 -247.555325 0.704E-03 0.421524 0.754E-02 0.005872 0.694E-04 6329.0168
34 -247.555345 0.684E-03 0.421644 0.732E-02 0.005875 0.674E-04 6520.2655
35 -247.555718 0.763E-03 0.425957 0.833E-02 0.005907 0.730E-04 6592.7561
36 -247.555672 0.743E-03 0.425551 0.811E-02 0.005901 0.711E-04 6628.8719
37 -247.555922 0.769E-03 0.428258 0.837E-02 0.005924 0.732E-04 6660.2018
38 -247.555815 0.756E-03 0.427206 0.822E-02 0.005913 0.721E-04 6699.6700
39 -247.555787 0.736E-03 0.426683 0.802E-02 0.005912 0.702E-04 6770.1428
40 -247.555778 0.715E-03 0.426658 0.779E-02 0.005911 0.682E-04 6833.6727
41 -247.555842 0.700E-03 0.427370 0.763E-02 0.005916 0.668E-04 6946.7201
42 -247.555794 0.685E-03 0.427026 0.745E-02 0.005911 0.654E-04 7070.4971
43 -247.555754 0.670E-03 0.426806 0.728E-02 0.005905 0.642E-04 7222.0370
44 -247.555770 0.655E-03 0.426939 0.711E-02 0.005906 0.628E-04 7239.4897
45 -247.555631 0.655E-03 0.425629 0.707E-02 0.005891 0.633E-04 7319.6182
46 -247.555510 0.653E-03 0.424371 0.703E-02 0.005879 0.631E-04 7342.7055
47 -247.555401 0.645E-03 0.423333 0.693E-02 0.005868 0.626E-04 7470.8283
48 -247.555325 0.636E-03 0.422492 0.684E-02 0.005861 0.617E-04 7523.0971
49 -247.555349 0.624E-03 0.422840 0.671E-02 0.005862 0.604E-04 7605.7018
50 -247.555334 0.612E-03 0.422512 0.658E-02 0.005862 0.592E-04 7671.7699
51 -247.555358 0.600E-03 0.422634 0.645E-02 0.005866 0.582E-04 7749.3899
52 -247.555494 0.604E-03 0.424004 0.647E-02 0.005880 0.586E-04 7769.1054
53 -247.555444 0.595E-03 0.423595 0.637E-02 0.005874 0.578E-04 7822.4141
54 -247.555446 0.584E-03 0.423639 0.625E-02 0.005874 0.567E-04 7870.2806
55 -247.555416 0.574E-03 0.423301 0.615E-02 0.005871 0.558E-04 7890.6340
56 -247.555383 0.565E-03 0.422938 0.604E-02 0.005868 0.548E-04 7932.9729
58 -247.555378 0.562E-03 0.422939 0.601E-02 0.005867 0.546E-04 7999.2456
59 -247.555459 0.559E-03 0.423932 0.599E-02 0.005873 0.541E-04 8003.1255
60 -247.555344 0.561E-03 0.422685 0.602E-02 0.005862 0.543E-04 8052.4155
61 -247.555340 0.552E-03 0.422784 0.592E-02 0.005860 0.534E-04 8111.9727
62 -247.555283 0.546E-03 0.422159 0.586E-02 0.005855 0.528E-04 8129.9572
63 -247.555363 0.544E-03 0.422966 0.582E-02 0.005863 0.529E-04 8192.8524
64 -247.555542 0.565E-03 0.425095 0.612E-02 0.005878 0.542E-04 8201.1269
65 -247.555604 0.560E-03 0.425844 0.607E-02 0.005883 0.536E-04 8244.4241
67 -247.555671 0.549E-03 0.426376 0.592E-02 0.005892 0.529E-04 8318.5374
68 -247.555697 0.541E-03 0.426716 0.585E-02 0.005894 0.521E-04 8328.9465
69 -247.555763 0.537E-03 0.427339 0.579E-02 0.005901 0.518E-04 8389.0684
70 -247.555726 0.532E-03 0.426986 0.573E-02 0.005897 0.514E-04 8400.6553
71 -247.555834 0.536E-03 0.427984 0.574E-02 0.005909 0.521E-04 8468.0428
73 -247.555865 0.522E-03 0.428431 0.559E-02 0.005911 0.507E-04 8477.5338
74 -247.555865 0.514E-03 0.428497 0.552E-02 0.005910 0.500E-04 8541.5205
75 -247.555800 0.512E-03 0.427769 0.549E-02 0.005904 0.497E-04 8559.2256
76 -247.555819 0.505E-03 0.428195 0.543E-02 0.005905 0.490E-04 8580.9865
77 -247.555954 0.517E-03 0.429727 0.558E-02 0.005917 0.500E-04 8618.4479
78 -247.555971 0.510E-03 0.429783 0.551E-02 0.005919 0.495E-04 8656.1320
80 -247.555902 0.501E-03 0.429192 0.539E-02 0.005912 0.486E-04 8710.6172
81 -247.555803 0.505E-03 0.428193 0.542E-02 0.005902 0.491E-04 8731.8966
82 -247.555751 0.501E-03 0.427535 0.539E-02 0.005898 0.487E-04 8765.5234
84 -247.555806 0.490E-03 0.428048 0.527E-02 0.005904 0.476E-04 8801.0537
85 -247.555907 0.495E-03 0.429235 0.534E-02 0.005913 0.479E-04 8840.4176
86 -247.555881 0.490E-03 0.428852 0.529E-02 0.005911 0.473E-04 8860.4568
87 -247.555909 0.485E-03 0.429108 0.523E-02 0.005914 0.469E-04 8918.7663
89 -247.555931 0.476E-03 0.429459 0.514E-02 0.005915 0.459E-04 8953.0606
91 -247.555905 0.468E-03 0.429247 0.505E-02 0.005912 0.452E-04 9027.8457
93 -247.555869 0.459E-03 0.428753 0.496E-02 0.005910 0.444E-04 9071.3376
94 -247.555806 0.460E-03 0.428125 0.497E-02 0.005903 0.444E-04 9074.9958
95 -247.555779 0.455E-03 0.427828 0.492E-02 0.005901 0.440E-04 9111.6185
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1551 -247.555292 0.102E-03 0.422528 0.113E-02 0.005856 0.958E-05 19058.9553
1563 -247.555302 0.102E-03 0.422633 0.113E-02 0.005857 0.956E-05 19082.6174
1566 -247.555298 0.102E-03 0.422583 0.113E-02 0.005857 0.955E-05 19084.1105
1571 -247.555290 0.102E-03 0.422497 0.112E-02 0.005856 0.953E-05 19104.1350
1583 -247.555292 0.101E-03 0.422521 0.112E-02 0.005856 0.947E-05 19113.6371
1584 -247.555291 0.101E-03 0.422511 0.112E-02 0.005856 0.947E-05 19116.9818
1591 -247.555296 0.101E-03 0.422558 0.111E-02 0.005857 0.944E-05 19128.5289
1602 -247.555293 0.100E-03 0.422528 0.111E-02 0.005856 0.939E-05 19160.6735
1611 -247.555292 0.100E-03 0.422517 0.111E-02 0.005856 0.940E-05 19162.7957
1614 -247.555296 0.100E-03 0.422552 0.111E-02 0.005857 0.939E-05 19170.9113
1621 -247.555288 0.100E-03 0.422474 0.110E-02 0.005856 0.937E-05 19188.1428
1624 -247.555291 0.100E-03 0.422498 0.110E-02 0.005856 0.936E-05 19192.2967
1629 -247.555295 0.100E-03 0.422535 0.111E-02 0.005857 0.939E-05 19201.6476
1630 -247.555292 0.100E-03 0.422504 0.111E-02 0.005857 0.939E-05 19204.9281
1636 -247.555303 0.100E-03 0.422640 0.110E-02 0.005857 0.936E-05 19220.7717
1646 -247.555293 0.999E-04 0.422545 0.110E-02 0.005856 0.935E-05 19221.9191
1650 -247.555290 0.997E-04 0.422508 0.110E-02 0.005856 0.933E-05 19227.7308
1652 -247.555288 0.996E-04 0.422503 0.110E-02 0.005856 0.932E-05 19247.8091
1657 -247.555287 0.995E-04 0.422484 0.110E-02 0.005856 0.931E-05 19256.3697
1658 -247.555286 0.994E-04 0.422469 0.110E-02 0.005856 0.930E-05 19266.5435
1667 -247.555288 0.992E-04 0.422505 0.109E-02 0.005856 0.928E-05 19287.8534
1677 -247.555287 0.988E-04 0.422490 0.109E-02 0.005856 0.924E-05 19292.4600
1684 -247.555289 0.985E-04 0.422515 0.109E-02 0.005856 0.922E-05 19304.0645
1685 -247.555292 0.985E-04 0.422544 0.109E-02 0.005856 0.921E-05 19308.8428
1698 -247.555298 0.980E-04 0.422596 0.108E-02 0.005857 0.917E-05 19336.6174
1701 -247.555300 0.980E-04 0.422636 0.108E-02 0.005857 0.917E-05 19341.1080
1708 -247.555297 0.977E-04 0.422597 0.108E-02 0.005857 0.914E-05 19353.6018
1713 -247.555287 0.975E-04 0.422492 0.107E-02 0.005856 0.912E-05 19365.7944
1714 -247.555287 0.974E-04 0.422494 0.107E-02 0.005856 0.912E-05 19407.0351
1751 -247.555295 0.961E-04 0.422573 0.106E-02 0.005856 0.900E-05 19412.5128
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
5.856924583891737E-003
-------
.. >>>>> [ RES MEM : 22.212605 GB ] [ VIRT MEM : 35.922268 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 176002.296692 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 20971481
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 22.212605 GB ] [ VIRT MEM : 35.922268 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 176002.772788 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 20971481
* pt2_n_tasks_max 870
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9421992591083405
Summary at N_det = 20971520
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -247.50647202
# PT2 -0.04882711 0.00009577
# rPT2 -0.04854280 0.00009522
#
# E+PT2 -247.55529913 0.00009577
# E+rPT2 -247.55501482 0.00009522
# ============ =============================
N_det = 20971520
N_states = 1
* State 1
< S^2 > = 3.536034378676416E-003
E = -247.506472019355
Variance = 0.422609351117019 +/- 1.055952781560413E-003
PT norm = 7.653054673718029E-002 +/- 5.856066764022560E-005
PT2 = -4.882711443708883E-002 +/- 9.577437105059942E-005
rPT2 = -4.854280290140458E-002 +/- 9.521669405439533E-005
E+PT2 = -247.555299133792 +/- 9.577437105059942E-005
E+rPT2 = -247.555014822256 +/- 9.521669405439533E-005
-----
Energy components
=================
State 1
---------
Vnn = 206.521977569841
Ven = -988.914807055491
Vee = 287.559894959282
Vecp = 0.000000000000000E+000
T = 247.326462507013
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0553 -247.59694804
-0.0623 -247.59614126
-0.0697 -247.59460667
-0.0770 -247.59414817
-0.0839 -247.59511621
-0.0922 -247.59497818
-0.1015 -247.59458912
=========== ===================
* Number of unique alpha determinants 1814227
* Number of unique beta determinants 1814008
.. >>>>> [ RES MEM : 24.770180 GB ] [ VIRT MEM : 41.841599 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 177157.943898 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) 68.27290140092373
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -247.5064720193 0.003536 0.146E-02
1 -247.5180308529 0.003096 0.202E-03
2 -247.5183752760 0.003243 0.217E-04
3 -247.5184341476 0.003304 0.276E-05
4 -247.5184508699 0.003319 0.846E-06
5 -247.5184573404 0.003316 0.353E-06
6 -247.5184600296 0.003319 0.130E-06
7 -247.5184609562 0.003321 0.387E-07
8 -247.5184611946 0.003322 0.988E-08
9 -247.5184612520 0.003323 0.252E-08
10 -247.5184612668 0.003323 0.684E-09
11 -247.5184612709 0.003323 0.190E-09
12 -247.5184612721 0.003323 0.542E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 72.288681 GB ] [ VIRT MEM : 98.216614 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 187091.146048 s ] [ CPU TIME: ************** s ] <<<<< ..
.. >>>>> [ RES MEM : 24.476124 GB ] [ VIRT MEM : 41.497845 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 187095.419172 s ] [ CPU TIME: ************** s ] <<<<< ..
* Energy of state 1 -247.5184612720951
* S^2 of state 1 0.3323165659757193E-02
* Saved determinants 41943040
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 24.468548 GB ] [ VIRT MEM : 41.497845 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 187341.054965 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41942947
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 22.464668 GB ] [ VIRT MEM : 35.644890 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 187355.295959 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41942947
* pt2_n_tasks_max 870
* PT2 Energy denominator -247.5184612720951
.. >>>>> [ RES MEM : 28.808308 GB ] [ VIRT MEM : 42.355835 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 187388.747681 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41942947
* Number of comb teeth 100
.. >>>>> [ RES MEM : 28.808308 GB ] [ VIRT MEM : 42.355835 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 187389.671349 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41942947
* pt2_n_tasks_max 870
* Number of tasks 42765414
* Number of fragmented tasks 14386
* Number of threads for PT2 128
* Memory (Gb) 69.78040368366986
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -247.562532 0.467E-02 0.394700 0.497E-01 0.005123 0.441E-03 3303.0228
4 -247.562682 0.313E-02 0.396366 0.334E-01 0.005142 0.296E-03 4013.6476
5 -247.564590 0.313E-02 0.419872 0.356E-01 0.005297 0.278E-03 4619.3880
6 -247.564231 0.255E-02 0.415903 0.290E-01 0.005262 0.227E-03 5295.6063
7 -247.563138 0.242E-02 0.403160 0.277E-01 0.005166 0.215E-03 5781.7662
8 -247.562211 0.229E-02 0.393551 0.258E-01 0.005076 0.207E-03 6446.1005
9 -247.561998 0.202E-02 0.389635 0.230E-01 0.005071 0.182E-03 7053.0533
10 -247.561705 0.183E-02 0.386247 0.208E-01 0.005046 0.164E-03 7240.7142
11 -247.561056 0.178E-02 0.379461 0.200E-01 0.004982 0.162E-03 7361.2227
12 -247.560519 0.171E-02 0.373656 0.192E-01 0.004930 0.157E-03 7770.5691
13 -247.560477 0.157E-02 0.373268 0.176E-01 0.004924 0.144E-03 7892.4581
14 -247.560353 0.145E-02 0.371911 0.163E-01 0.004913 0.133E-03 8323.7120
15 -247.560106 0.138E-02 0.369251 0.154E-01 0.004890 0.126E-03 8655.7229
16 -247.560095 0.129E-02 0.369325 0.144E-01 0.004888 0.118E-03 8658.4480
17 -247.559973 0.121E-02 0.367559 0.136E-01 0.004880 0.111E-03 8748.8288
18 -247.559853 0.115E-02 0.367185 0.128E-01 0.004863 0.106E-03 9080.6442
19 -247.560063 0.110E-02 0.369168 0.123E-01 0.004886 0.102E-03 9589.0356
20 -247.560210 0.106E-02 0.370668 0.117E-01 0.004900 0.982E-04 10073.0220
21 -247.559967 0.103E-02 0.368131 0.115E-01 0.004877 0.963E-04 10114.3344
22 -247.559919 0.988E-03 0.367361 0.110E-01 0.004875 0.919E-04 10266.1355
23 -247.560006 0.948E-03 0.368587 0.105E-01 0.004879 0.878E-04 10387.4102
24 -247.559875 0.917E-03 0.367135 0.102E-01 0.004866 0.851E-04 10694.2257
25 -247.559935 0.882E-03 0.367935 0.981E-02 0.004870 0.817E-04 10761.1763
26 -247.559723 0.874E-03 0.365452 0.975E-02 0.004852 0.806E-04 10844.2543
27 -247.559801 0.844E-03 0.365843 0.939E-02 0.004864 0.784E-04 11300.7069
28 -247.559725 0.817E-03 0.364881 0.909E-02 0.004858 0.758E-04 11690.6361
29 -247.559674 0.788E-03 0.364227 0.878E-02 0.004854 0.731E-04 11996.5592
30 -247.559613 0.763E-03 0.363516 0.851E-02 0.004849 0.707E-04 12356.4838
31 -247.559452 0.756E-03 0.361738 0.841E-02 0.004834 0.704E-04 12457.1791
32 -247.559392 0.734E-03 0.360959 0.818E-02 0.004829 0.683E-04 12741.7031
33 -247.559242 0.727E-03 0.359293 0.810E-02 0.004816 0.676E-04 12829.3300
34 -247.559215 0.709E-03 0.359003 0.789E-02 0.004813 0.660E-04 13223.6152
35 -247.559241 0.689E-03 0.359568 0.768E-02 0.004813 0.641E-04 13339.1950
36 -247.559234 0.670E-03 0.359468 0.748E-02 0.004813 0.621E-04 13489.3462
37 -247.559386 0.669E-03 0.361476 0.754E-02 0.004824 0.614E-04 13612.2852
38 -247.559391 0.651E-03 0.361452 0.734E-02 0.004825 0.597E-04 13625.9551
39 -247.559286 0.643E-03 0.360397 0.723E-02 0.004814 0.592E-04 13809.9915
40 -247.559236 0.628E-03 0.359747 0.707E-02 0.004810 0.578E-04 13921.5747
41 -247.559261 0.613E-03 0.360092 0.691E-02 0.004813 0.565E-04 14135.8092
42 -247.559187 0.602E-03 0.359593 0.676E-02 0.004803 0.558E-04 14335.0949
43 -247.559335 0.607E-03 0.361088 0.677E-02 0.004818 0.565E-04 14656.0415
44 -247.559326 0.593E-03 0.361088 0.661E-02 0.004816 0.553E-04 14713.4005
45 -247.559324 0.579E-03 0.360832 0.647E-02 0.004818 0.540E-04 14878.9448
46 -247.559303 0.567E-03 0.360472 0.633E-02 0.004818 0.528E-04 14928.0353
47 -247.559413 0.567E-03 0.361747 0.634E-02 0.004827 0.528E-04 15185.7271
48 -247.559423 0.555E-03 0.361742 0.621E-02 0.004829 0.517E-04 15300.1785
49 -247.559597 0.567E-03 0.363388 0.628E-02 0.004848 0.534E-04 15407.6132
50 -247.559544 0.558E-03 0.362924 0.617E-02 0.004843 0.526E-04 15540.3874
51 -247.559636 0.555E-03 0.364108 0.617E-02 0.004849 0.519E-04 15680.8764
52 -247.559735 0.552E-03 0.365323 0.617E-02 0.004857 0.512E-04 15742.8647
53 -247.559810 0.546E-03 0.366084 0.610E-02 0.004865 0.508E-04 15816.8671
54 -247.559790 0.536E-03 0.365928 0.598E-02 0.004862 0.499E-04 15959.0433
55 -247.559901 0.538E-03 0.367281 0.603E-02 0.004871 0.499E-04 16060.4903
56 -247.559968 0.534E-03 0.368335 0.602E-02 0.004875 0.493E-04 16083.8064
57 -247.560157 0.558E-03 0.370358 0.626E-02 0.004893 0.516E-04 16113.8548
58 -247.560185 0.549E-03 0.370796 0.616E-02 0.004894 0.507E-04 16216.7914
59 -247.560175 0.539E-03 0.370583 0.606E-02 0.004895 0.498E-04 16247.9024
60 -247.560102 0.535E-03 0.369856 0.600E-02 0.004887 0.495E-04 16350.1761
61 -247.560051 0.529E-03 0.369314 0.593E-02 0.004883 0.489E-04 16385.6441
62 -247.559982 0.525E-03 0.368508 0.589E-02 0.004877 0.485E-04 16491.4543
63 -247.560006 0.517E-03 0.368823 0.580E-02 0.004878 0.478E-04 16632.9491
64 -247.560066 0.513E-03 0.369499 0.575E-02 0.004884 0.473E-04 16661.6369
65 -247.559928 0.523E-03 0.368031 0.585E-02 0.004870 0.485E-04 16738.7654
66 -247.559889 0.515E-03 0.367478 0.578E-02 0.004868 0.476E-04 16770.4140
67 -247.559846 0.509E-03 0.367049 0.571E-02 0.004864 0.471E-04 16784.1269
68 -247.559721 0.517E-03 0.365712 0.578E-02 0.004852 0.478E-04 16898.9878
69 -247.559697 0.510E-03 0.365460 0.570E-02 0.004850 0.472E-04 16987.0635
70 -247.559641 0.506E-03 0.364826 0.565E-02 0.004844 0.468E-04 17022.5415
71 -247.559566 0.505E-03 0.363997 0.564E-02 0.004837 0.467E-04 17153.4551
72 -247.559611 0.500E-03 0.364378 0.557E-02 0.004842 0.463E-04 17171.6565
73 -247.559599 0.493E-03 0.364329 0.549E-02 0.004840 0.458E-04 17261.6084
74 -247.559659 0.491E-03 0.365001 0.546E-02 0.004846 0.456E-04 17427.1335
75 -247.559723 0.488E-03 0.365835 0.545E-02 0.004851 0.453E-04 17436.6053
76 -247.559859 0.500E-03 0.367150 0.554E-02 0.004865 0.470E-04 17505.6385
77 -247.560000 0.514E-03 0.368524 0.564E-02 0.004880 0.487E-04 17571.8553
78 -247.560068 0.512E-03 0.369134 0.560E-02 0.004888 0.487E-04 17642.2269
80 -247.560131 0.502E-03 0.369705 0.548E-02 0.004895 0.478E-04 17764.2046
81 -247.560115 0.496E-03 0.369498 0.542E-02 0.004893 0.472E-04 17786.8658
82 -247.560040 0.495E-03 0.368621 0.542E-02 0.004887 0.471E-04 17854.6444
84 -247.559961 0.486E-03 0.367703 0.533E-02 0.004880 0.461E-04 17969.9597
85 -247.559945 0.481E-03 0.367570 0.527E-02 0.004878 0.456E-04 17998.0033
86 -247.559895 0.478E-03 0.367119 0.523E-02 0.004873 0.454E-04 18085.2798
87 -247.559951 0.475E-03 0.367656 0.519E-02 0.004878 0.452E-04 18141.5186
89 -247.559906 0.466E-03 0.367198 0.509E-02 0.004873 0.444E-04 18199.4963
91 -247.559957 0.459E-03 0.367852 0.501E-02 0.004877 0.436E-04 18321.7411
92 -247.559968 0.454E-03 0.367952 0.496E-02 0.004879 0.432E-04 18375.1757
93 -247.559932 0.451E-03 0.367576 0.494E-02 0.004875 0.428E-04 18437.0075
94 -247.559962 0.447E-03 0.367830 0.489E-02 0.004879 0.425E-04 18464.1449
95 -247.560016 0.446E-03 0.368339 0.487E-02 0.004884 0.424E-04 18473.8168
96 -247.559983 0.442E-03 0.367988 0.483E-02 0.004881 0.421E-04 18552.7496
97 -247.560017 0.439E-03 0.368419 0.480E-02 0.004884 0.418E-04 18637.2755
98 -247.560031 0.435E-03 0.368467 0.475E-02 0.004886 0.414E-04 18649.3541
100 -247.560078 0.428E-03 0.368950 0.467E-02 0.004891 0.407E-04 18716.8275
101 -247.560061 0.426E-03 0.368775 0.465E-02 0.004890 0.406E-04 18724.8273
103 -247.560063 0.418E-03 0.368753 0.456E-02 0.004891 0.399E-04 18826.3806
104 -247.560080 0.414E-03 0.368984 0.452E-02 0.004892 0.395E-04 18899.3498
105 -247.560075 0.410E-03 0.368931 0.448E-02 0.004891 0.391E-04 19002.1330
107 -247.560016 0.406E-03 0.368351 0.443E-02 0.004885 0.388E-04 19023.2867
109 -247.560107 0.405E-03 0.369417 0.441E-02 0.004892 0.385E-04 19074.5522
111 -247.560045 0.400E-03 0.368739 0.436E-02 0.004886 0.380E-04 19198.0193
113 -247.560080 0.398E-03 0.369159 0.434E-02 0.004889 0.378E-04 19254.0095
114 -247.560064 0.395E-03 0.368939 0.431E-02 0.004888 0.374E-04 19370.7199
115 -247.560024 0.393E-03 0.368534 0.429E-02 0.004884 0.374E-04 19417.8009
118 -247.560113 0.397E-03 0.369723 0.436E-02 0.004890 0.374E-04 19432.3139
119 -247.560071 0.396E-03 0.369241 0.435E-02 0.004886 0.373E-04 19484.6079
120 -247.560121 0.395E-03 0.369793 0.435E-02 0.004891 0.373E-04 19552.1615
122 -247.560199 0.393E-03 0.370687 0.432E-02 0.004898 0.370E-04 19612.0529
123 -247.560227 0.391E-03 0.370967 0.430E-02 0.004901 0.368E-04 19718.5291
124 -247.560241 0.388E-03 0.371183 0.427E-02 0.004901 0.365E-04 19791.8003
125 -247.560198 0.387E-03 0.370686 0.426E-02 0.004897 0.364E-04 19879.1502
126 -247.560239 0.386E-03 0.371092 0.425E-02 0.004901 0.363E-04 19953.6385
127 -247.560230 0.383E-03 0.370972 0.421E-02 0.004901 0.361E-04 19969.3988
128 -247.560216 0.381E-03 0.370850 0.418E-02 0.004899 0.358E-04 20057.7445
129 -247.560157 0.382E-03 0.370203 0.420E-02 0.004894 0.360E-04 20081.7265
131 -247.560075 0.381E-03 0.369240 0.419E-02 0.004887 0.358E-04 20132.5478
132 -247.560147 0.385E-03 0.369956 0.422E-02 0.004894 0.362E-04 20145.6217
134 -247.560142 0.379E-03 0.369885 0.417E-02 0.004894 0.357E-04 20212.0101
135 -247.560166 0.377E-03 0.370176 0.415E-02 0.004896 0.354E-04 20268.8868
136 -247.560140 0.375E-03 0.369896 0.413E-02 0.004893 0.353E-04 20302.5880
137 -247.560128 0.373E-03 0.369747 0.410E-02 0.004892 0.350E-04 20400.1167
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1417 -247.560683 0.116E-03 0.376161 0.128E-02 0.004939 0.108E-04 38402.1464
1419 -247.560686 0.116E-03 0.376192 0.128E-02 0.004939 0.108E-04 38405.5275
1420 -247.560686 0.116E-03 0.376199 0.128E-02 0.004939 0.108E-04 38416.7852
1422 -247.560691 0.116E-03 0.376257 0.128E-02 0.004940 0.108E-04 38428.3532
1423 -247.560692 0.116E-03 0.376272 0.128E-02 0.004940 0.108E-04 38456.6959
1430 -247.560681 0.115E-03 0.376158 0.128E-02 0.004939 0.108E-04 38465.2183
1440 -247.560666 0.115E-03 0.375997 0.127E-02 0.004937 0.107E-04 38509.8649
1448 -247.560680 0.115E-03 0.376141 0.127E-02 0.004939 0.107E-04 38554.7473
1450 -247.560675 0.115E-03 0.376081 0.127E-02 0.004938 0.107E-04 38567.3467
1453 -247.560682 0.115E-03 0.376148 0.127E-02 0.004939 0.107E-04 38574.4253
1454 -247.560684 0.115E-03 0.376177 0.127E-02 0.004939 0.107E-04 38604.6646
1461 -247.560684 0.114E-03 0.376176 0.126E-02 0.004939 0.107E-04 38614.5081
1462 -247.560683 0.114E-03 0.376155 0.126E-02 0.004939 0.107E-04 38628.1771
1463 -247.560684 0.114E-03 0.376167 0.126E-02 0.004939 0.107E-04 38656.1646
1472 -247.560674 0.114E-03 0.376061 0.126E-02 0.004938 0.106E-04 38680.9659
1479 -247.560679 0.113E-03 0.376114 0.125E-02 0.004939 0.106E-04 38721.9936
1480 -247.560682 0.113E-03 0.376141 0.125E-02 0.004939 0.106E-04 38726.3259
1483 -247.560691 0.113E-03 0.376249 0.125E-02 0.004940 0.106E-04 38740.9752
1484 -247.560689 0.113E-03 0.376230 0.125E-02 0.004940 0.106E-04 38755.3002
1489 -247.560701 0.113E-03 0.376371 0.125E-02 0.004941 0.106E-04 38763.8873
1490 -247.560705 0.113E-03 0.376420 0.125E-02 0.004941 0.106E-04 38796.1075
1496 -247.560711 0.114E-03 0.376480 0.126E-02 0.004941 0.106E-04 38799.7969
1503 -247.560711 0.113E-03 0.376477 0.125E-02 0.004942 0.106E-04 38855.1580
1520 -247.560720 0.113E-03 0.376562 0.125E-02 0.004942 0.105E-04 38912.7416
1527 -247.560728 0.113E-03 0.376646 0.124E-02 0.004943 0.105E-04 38931.8093
1528 -247.560729 0.112E-03 0.376647 0.124E-02 0.004943 0.105E-04 38935.8700
1532 -247.560729 0.112E-03 0.376659 0.124E-02 0.004943 0.105E-04 38963.0458
1534 -247.560727 0.112E-03 0.376633 0.124E-02 0.004943 0.105E-04 38966.8532
1535 -247.560724 0.112E-03 0.376605 0.124E-02 0.004943 0.105E-04 38971.7876
1545 -247.560725 0.112E-03 0.376607 0.123E-02 0.004943 0.104E-04 39019.8351
1546 -247.560724 0.112E-03 0.376603 0.123E-02 0.004943 0.104E-04 39023.5382
1556 -247.560716 0.111E-03 0.376505 0.123E-02 0.004942 0.104E-04 39071.6004
1559 -247.560711 0.111E-03 0.376462 0.123E-02 0.004942 0.104E-04 39094.2515
1566 -247.560718 0.111E-03 0.376524 0.122E-02 0.004942 0.104E-04 39105.6451
1567 -247.560720 0.111E-03 0.376546 0.122E-02 0.004943 0.103E-04 39137.4447
1575 -247.560723 0.110E-03 0.376568 0.122E-02 0.004943 0.103E-04 39145.0632
1586 -247.560728 0.110E-03 0.376628 0.122E-02 0.004943 0.103E-04 39212.5095
1599 -247.560725 0.110E-03 0.376609 0.121E-02 0.004943 0.102E-04 39248.7629
1603 -247.560726 0.109E-03 0.376607 0.121E-02 0.004943 0.102E-04 39260.0783
1606 -247.560729 0.109E-03 0.376640 0.121E-02 0.004944 0.102E-04 39268.4705
1608 -247.560735 0.109E-03 0.376704 0.121E-02 0.004944 0.102E-04 39284.4145
1612 -247.560745 0.109E-03 0.376805 0.121E-02 0.004945 0.102E-04 39315.7273
1626 -247.560750 0.109E-03 0.376854 0.120E-02 0.004946 0.102E-04 39369.3303
1630 -247.560753 0.109E-03 0.376871 0.120E-02 0.004946 0.102E-04 39383.0050
1638 -247.560742 0.108E-03 0.376736 0.120E-02 0.004945 0.101E-04 39415.3550
1643 -247.560746 0.108E-03 0.376788 0.119E-02 0.004946 0.101E-04 39439.0853
1647 -247.560744 0.108E-03 0.376773 0.120E-02 0.004945 0.101E-04 39458.0780
1652 -247.560745 0.108E-03 0.376799 0.120E-02 0.004945 0.101E-04 39512.7533
1670 -247.560751 0.107E-03 0.376852 0.118E-02 0.004946 0.100E-04 39541.5003
1674 -247.560751 0.107E-03 0.376849 0.118E-02 0.004946 0.999E-05 39553.3500
1683 -247.560752 0.107E-03 0.376893 0.118E-02 0.004946 0.995E-05 39587.8406
1685 -247.560752 0.106E-03 0.376889 0.118E-02 0.004946 0.994E-05 39604.6154
1687 -247.560756 0.106E-03 0.376936 0.118E-02 0.004946 0.994E-05 39610.3693
1691 -247.560757 0.106E-03 0.376956 0.117E-02 0.004946 0.992E-05 39632.0833
1694 -247.560764 0.106E-03 0.377040 0.118E-02 0.004947 0.992E-05 39646.5261
1697 -247.560758 0.106E-03 0.376986 0.117E-02 0.004946 0.991E-05 39651.7675
1698 -247.560756 0.106E-03 0.376956 0.117E-02 0.004946 0.991E-05 39657.6291
1703 -247.560751 0.106E-03 0.376909 0.117E-02 0.004945 0.989E-05 39681.9518
1712 -247.560753 0.106E-03 0.376923 0.117E-02 0.004946 0.987E-05 39710.7119
1715 -247.560749 0.105E-03 0.376879 0.117E-02 0.004945 0.986E-05 39727.1920
1723 -247.560738 0.105E-03 0.376768 0.116E-02 0.004944 0.981E-05 39761.2723
1726 -247.560736 0.105E-03 0.376748 0.116E-02 0.004944 0.981E-05 39777.9381
1727 -247.560739 0.105E-03 0.376788 0.116E-02 0.004944 0.981E-05 39783.0763
1733 -247.560738 0.105E-03 0.376764 0.116E-02 0.004944 0.978E-05 39804.2594
1736 -247.560733 0.105E-03 0.376715 0.116E-02 0.004944 0.977E-05 39818.3739
1738 -247.560735 0.105E-03 0.376742 0.116E-02 0.004944 0.977E-05 39831.2241
1744 -247.560736 0.104E-03 0.376750 0.116E-02 0.004944 0.975E-05 39851.1385
1753 -247.560732 0.104E-03 0.376712 0.115E-02 0.004944 0.973E-05 39883.9547
1757 -247.560725 0.104E-03 0.376641 0.115E-02 0.004943 0.971E-05 39929.7082
1766 -247.560711 0.104E-03 0.376480 0.115E-02 0.004942 0.969E-05 39944.1217
1769 -247.560708 0.104E-03 0.376434 0.115E-02 0.004941 0.968E-05 39951.1572
1771 -247.560708 0.104E-03 0.376446 0.115E-02 0.004941 0.967E-05 39956.0959
1776 -247.560710 0.103E-03 0.376449 0.114E-02 0.004942 0.965E-05 39974.2675
1781 -247.560714 0.103E-03 0.376498 0.114E-02 0.004942 0.965E-05 40005.9982
1788 -247.560727 0.103E-03 0.376646 0.114E-02 0.004943 0.965E-05 40023.2534
1797 -247.560721 0.103E-03 0.376590 0.114E-02 0.004943 0.961E-05 40057.1740
1810 -247.560705 0.103E-03 0.376436 0.113E-02 0.004941 0.959E-05 40101.0865
1814 -247.560709 0.102E-03 0.376483 0.113E-02 0.004941 0.957E-05 40115.0592
1815 -247.560706 0.102E-03 0.376450 0.113E-02 0.004941 0.957E-05 40139.7983
1821 -247.560706 0.102E-03 0.376432 0.113E-02 0.004941 0.954E-05 40145.3747
1825 -247.560704 0.102E-03 0.376407 0.113E-02 0.004941 0.954E-05 40159.3872
1827 -247.560700 0.102E-03 0.376353 0.113E-02 0.004941 0.953E-05 40198.2859
1834 -247.560700 0.102E-03 0.376349 0.113E-02 0.004941 0.951E-05 40215.6257
1844 -247.560693 0.102E-03 0.376273 0.112E-02 0.004940 0.949E-05 40243.2246
1854 -247.560697 0.101E-03 0.376321 0.112E-02 0.004940 0.945E-05 40269.6497
1859 -247.560703 0.101E-03 0.376389 0.112E-02 0.004941 0.944E-05 40288.1772
1862 -247.560707 0.101E-03 0.376423 0.112E-02 0.004941 0.943E-05 40291.3422
1866 -247.560702 0.101E-03 0.376377 0.111E-02 0.004941 0.941E-05 40312.6619
1871 -247.560690 0.101E-03 0.376245 0.111E-02 0.004940 0.941E-05 40328.3621
1876 -247.560683 0.101E-03 0.376164 0.111E-02 0.004939 0.940E-05 40369.8168
1882 -247.560691 0.101E-03 0.376240 0.111E-02 0.004940 0.939E-05 40393.5913
1896 -247.560685 0.994E-04 0.376181 0.110E-02 0.004939 0.928E-05 40418.3982
1904 -247.560682 0.992E-04 0.376137 0.110E-02 0.004939 0.926E-05 40438.9067
1909 -247.560678 0.990E-04 0.376107 0.110E-02 0.004939 0.925E-05 40460.6044
1910 -247.560680 0.990E-04 0.376120 0.110E-02 0.004939 0.924E-05 40462.7600
1916 -247.560670 0.989E-04 0.376017 0.109E-02 0.004938 0.923E-05 40485.2834
1922 -247.560665 0.986E-04 0.375951 0.109E-02 0.004938 0.921E-05 40499.4048
1928 -247.560670 0.985E-04 0.376011 0.109E-02 0.004938 0.920E-05 40527.6285
1932 -247.560674 0.983E-04 0.376059 0.109E-02 0.004938 0.918E-05 40538.4709
1938 -247.560675 0.981E-04 0.376057 0.109E-02 0.004939 0.916E-05 40560.0386
1940 -247.560675 0.980E-04 0.376061 0.108E-02 0.004938 0.915E-05 40566.8886
1948 -247.560684 0.979E-04 0.376165 0.108E-02 0.004939 0.914E-05 40588.4295
1955 -247.560682 0.978E-04 0.376137 0.108E-02 0.004939 0.913E-05 40608.7589
1962 -247.560675 0.976E-04 0.376047 0.108E-02 0.004939 0.912E-05 40633.7959
1968 -247.560672 0.974E-04 0.376002 0.108E-02 0.004938 0.910E-05 40655.6083
1973 -247.560666 0.972E-04 0.375944 0.108E-02 0.004938 0.909E-05 40671.3189
1981 -247.560667 0.970E-04 0.375958 0.107E-02 0.004938 0.906E-05 40694.1975
1985 -247.560669 0.968E-04 0.375984 0.107E-02 0.004938 0.905E-05 40710.5827
1992 -247.560657 0.967E-04 0.375848 0.107E-02 0.004937 0.904E-05 40733.7025
1994 -247.560658 0.966E-04 0.375853 0.107E-02 0.004937 0.903E-05 40750.1184
2001 -247.560661 0.964E-04 0.375877 0.107E-02 0.004937 0.901E-05 40761.7660
2008 -247.560653 0.962E-04 0.375791 0.106E-02 0.004937 0.899E-05 40780.9744
2014 -247.560652 0.960E-04 0.375778 0.106E-02 0.004937 0.897E-05 40803.1339
2015 -247.560651 0.960E-04 0.375766 0.106E-02 0.004937 0.897E-05 40808.0208
2021 -247.560645 0.958E-04 0.375705 0.106E-02 0.004936 0.896E-05 40831.5508
2026 -247.560645 0.956E-04 0.375692 0.106E-02 0.004936 0.894E-05 40845.5224
2034 -247.560642 0.955E-04 0.375659 0.106E-02 0.004936 0.893E-05 40865.9221
2039 -247.560638 0.954E-04 0.375622 0.105E-02 0.004935 0.892E-05 40885.1457
2046 -247.560641 0.952E-04 0.375662 0.105E-02 0.004936 0.890E-05 40900.9947
2052 -247.560635 0.950E-04 0.375597 0.105E-02 0.004935 0.888E-05 40921.8835
2055 -247.560637 0.949E-04 0.375620 0.105E-02 0.004935 0.887E-05 40935.2761
2060 -247.560630 0.948E-04 0.375533 0.105E-02 0.004935 0.886E-05 40958.3902
2067 -247.560634 0.946E-04 0.375566 0.105E-02 0.004935 0.884E-05 40970.7681
2069 -247.560638 0.946E-04 0.375611 0.105E-02 0.004936 0.884E-05 40978.4584
2075 -247.560644 0.945E-04 0.375664 0.104E-02 0.004936 0.883E-05 41002.3866
2081 -247.560640 0.943E-04 0.375620 0.104E-02 0.004936 0.882E-05 41012.3267
2091 -247.560618 0.935E-04 0.375391 0.103E-02 0.004934 0.874E-05 41032.3006
2106 -247.560613 0.930E-04 0.375317 0.103E-02 0.004933 0.869E-05 41055.6874
2118 -247.560612 0.927E-04 0.375313 0.103E-02 0.004933 0.866E-05 41078.9977
2133 -247.560604 0.923E-04 0.375228 0.102E-02 0.004932 0.862E-05 41100.2243
2143 -247.560592 0.920E-04 0.375119 0.102E-02 0.004931 0.860E-05 41102.7136
2161 -247.560596 0.917E-04 0.375145 0.101E-02 0.004932 0.857E-05 41121.2395
2171 -247.560595 0.914E-04 0.375139 0.101E-02 0.004931 0.854E-05 41137.5706
2177 -247.560593 0.912E-04 0.375120 0.101E-02 0.004931 0.852E-05 41149.0595
2190 -247.560589 0.908E-04 0.375085 0.100E-02 0.004931 0.849E-05 41162.7654
2204 -247.560598 0.904E-04 0.375180 0.100E-02 0.004932 0.845E-05 41184.3340
2221 -247.560588 0.900E-04 0.375071 0.997E-03 0.004931 0.841E-05 41208.4083
2238 -247.560580 0.896E-04 0.374966 0.992E-03 0.004930 0.836E-05 41213.6457
2257 -247.560580 0.892E-04 0.374953 0.987E-03 0.004930 0.833E-05 41251.9083
2273 -247.560584 0.890E-04 0.375003 0.985E-03 0.004931 0.831E-05 41273.9910
2288 -247.560582 0.886E-04 0.374968 0.980E-03 0.004931 0.827E-05 41278.2295
2302 -247.560588 0.882E-04 0.375037 0.977E-03 0.004931 0.825E-05 41312.6924
2319 -247.560574 0.878E-04 0.374881 0.972E-03 0.004930 0.821E-05 41322.4757
2340 -247.560588 0.870E-04 0.375062 0.963E-03 0.004931 0.813E-05 41375.0623
2361 -247.560581 0.866E-04 0.374992 0.958E-03 0.004930 0.809E-05 41389.3202
2393 -247.560582 0.860E-04 0.374990 0.952E-03 0.004930 0.804E-05 41423.2820
2410 -247.560588 0.856E-04 0.375051 0.948E-03 0.004931 0.801E-05 41433.2981
2415 -247.560591 0.855E-04 0.375085 0.946E-03 0.004931 0.799E-05 41453.9553
2438 -247.560600 0.852E-04 0.375175 0.943E-03 0.004932 0.797E-05 41470.3572
2442 -247.560598 0.851E-04 0.375156 0.942E-03 0.004932 0.795E-05 41499.5115
2491 -247.560587 0.845E-04 0.375033 0.935E-03 0.004931 0.789E-05 41548.5819
2502 -247.560585 0.842E-04 0.375007 0.932E-03 0.004931 0.786E-05 41559.6622
2503 -247.560585 0.841E-04 0.375006 0.932E-03 0.004931 0.786E-05 41646.5370
2569 -247.560603 0.835E-04 0.375248 0.925E-03 0.004932 0.779E-05 41647.6440
2618 -247.560592 0.823E-04 0.375146 0.912E-03 0.004931 0.768E-05 41659.3343
2625 -247.560599 0.821E-04 0.375224 0.910E-03 0.004931 0.767E-05 41662.5169
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
4.931918978893481E-003
-------
.. >>>>> [ RES MEM : 27.160488 GB ] [ VIRT MEM : 42.683868 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 229271.774301 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41942947
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 27.160488 GB ] [ VIRT MEM : 42.683868 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 229272.772985 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41942947
* pt2_n_tasks_max 870
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9503835231031184
Summary at N_det = 41943040
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -247.51846127
# PT2 -0.04214332 0.00008181
# rPT2 -0.04193649 0.00008141
#
# E+PT2 -247.56060459 0.00008181
# E+rPT2 -247.56039777 0.00008141
# ============ =============================
N_det = 41943040
N_states = 1
* State 1
< S^2 > = 3.323165659757193E-003
E = -247.518461272095
Variance = 0.375300750328907 +/- 9.064985335891056E-004
PT norm = 7.022762262025876E-002 +/- 5.438495372326646E-005
PT2 = -4.214332163775532E-002 +/- 8.181394947617035E-005
rPT2 = -4.193649424587582E-002 +/- 8.141242996769484E-005
E+PT2 = -247.560604593733 +/- 8.181394947617035E-005
E+rPT2 = -247.560397766341 +/- 8.141242996769484E-005
-----
Energy components
=================
State 1
---------
Vnn = 206.521977569841
Ven = -988.932162885316
Vee = 287.539682839667
Vecp = 0.000000000000000E+000
T = 247.352041203712
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0485 -247.59456841
-0.0553 -247.59566685
-0.0623 -247.59568033
-0.0697 -247.59485789
-0.0770 -247.59448927
-0.0839 -247.59510334
-0.0922 -247.59500482
=========== ===================
* Number of unique alpha determinants 3193618
* Number of unique beta determinants 3193446
.. >>>>> [ RES MEM : 47.499279 GB ] [ VIRT MEM : 69.231560 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 234047.383474 s ] [ CPU TIME: ************** s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 83886080
* Number of threads for diagonalization 128
* Memory(Gb) 134.2632337622344
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
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