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Ec/output/thiophene.nofci.out

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Added outputs in output
2021-06-21 14:01:29 +02:00
Master : irene5314
Slaves : irene5320,irene5331,irene5325,irene5323,irene5330,irene5315,irene5317,irene5327,irene5326
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Warning:
Two-electron integrals were not saved to disk in a previous run.
If the 4-index transformation takes time, you may consider
killing this job and running
qp_run four_idx_transform thiophene
as a single-node job before re-submitting the current job.
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Date: 12/05/2021 09:55:04
===============
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 : thiophene
Task server running : tcp://10.131.9.55:41279
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.012867 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.000274 s ] [ CPU TIME: 0.023130 s ] <<<<< ..
* mo_num 94
MO map initialized: 9970345
.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.016365 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.036384 s ] [ CPU TIME: 0.231684 s ] <<<<< ..
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.016563 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.040047 s ] [ CPU TIME: 0.696298 s ] <<<<< ..
* N_int 2
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.016563 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.041769 s ] [ CPU TIME: 0.915721 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.016563 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.042930 s ] [ CPU TIME: 1.063606 s ] <<<<< ..
AO map initialized : 12253725
Providing the AO integrals
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.016777 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.046437 s ] [ CPU TIME: 1.505044 s ] <<<<< ..
.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.016777 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.047124 s ] [ CPU TIME: 1.593540 s ] <<<<< ..
.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.016777 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.047848 s ] [ CPU TIME: 1.684551 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.016891 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.052313 s ] [ CPU TIME: 2.199537 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.016941 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.201535 s ] [ CPU TIME: 21.128065 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.016968 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.376237 s ] [ CPU TIME: 43.260455 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.016968 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.377569 s ] [ CPU TIME: 43.431569 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.017166 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.546383 s ] [ CPU TIME: 64.863939 s ] <<<<< ..
.. >>>>> [ IO READ: is_periodic ] <<<<< ..
.. >>>>> [ RES MEM : 0.019642 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.651397 s ] [ CPU TIME: 73.917377 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019875 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.653927 s ] [ CPU TIME: 74.244196 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.019901 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.012053 s ] [ CPU TIME: 119.723642 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.019913 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.019977 s ] [ CPU TIME: 120.731855 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.019928 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.032479 s ] [ CPU TIME: 122.320194 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 1.234796 -0.052169
C 6.000000 0.000000 -1.234796 -0.052169
C 6.000000 0.000000 0.711065 -1.313935
C 6.000000 0.000000 -0.711065 -1.313935
S 16.000000 0.000000 0.000000 1.149641
H 1.000000 0.000000 2.270319 0.235893
H 1.000000 0.000000 -2.270319 0.235893
H 1.000000 0.000000 1.316382 -2.205444
H 1.000000 0.000000 -1.316382 -2.205444
================ ============ ============ ============ ============
Minimal interatomic distance found: 1.0748 Angstrom
Sorting the map
AO integrals provided:
Size of AO map : 75.8041572570801 MB
Number of AO integrals : 6444674
cpu time : 535.881303000000 s
wall time : 4.35723590850830 s ( x 122.986525001686 )
AO -> MO integrals transformation
---------------------------------
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.117081 GB ] [ VIRT MEM : 8.907970 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.402637 s ] [ CPU TIME: 537.286691 s ] <<<<< ..
Read mo_coef
Buffers : 28.68890 MB / core
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 0.735226 GB ] [ VIRT MEM : 11.565971 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.698395 s ] [ CPU TIME: 553.701725 s ] <<<<< ..
.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.735226 GB ] [ VIRT MEM : 11.565971 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.699189 s ] [ CPU TIME: 553.804433 s ] <<<<< ..
18.18182 % in 2.27328300476074 s 92.9547080993652 MB
Molecular integrals provided:
Size of MO map 93.9313468933105 MB
Number of MO integrals: 5238445
cpu time : 263.072277000000 s
wall time : 2.86385107040405 s ( x 91.8596220727651 )
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 0.490726 GB ] [ VIRT MEM : 9.375507 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.270244 s ] [ CPU TIME: 800.833674 s ] <<<<< ..
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.490726 GB ] [ VIRT MEM : 9.375507 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.271842 s ] [ CPU TIME: 801.039530 s ] <<<<< ..
* mo_label Natural
* Number of determinants 1
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.490726 GB ] [ VIRT MEM : 9.375507 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.277198 s ] [ CPU TIME: 801.718576 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.490726 GB ] [ VIRT MEM : 9.375507 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.281175 s ] [ CPU TIME: 802.223411 s ] <<<<< ..
* Dimension of the psi arrays 100000
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.493656 GB ] [ VIRT MEM : 9.378494 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.284963 s ] [ CPU TIME: 802.711325 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 0.494400 GB ] [ VIRT MEM : 9.382404 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.293598 s ] [ CPU TIME: 803.809158 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 0.494400 GB ] [ VIRT MEM : 9.382404 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.294359 s ] [ CPU TIME: 803.905443 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 1.191319 GB ] [ VIRT MEM : 11.504177 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.450288 s ] [ CPU TIME: 823.851792 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 1.191319 GB ] [ VIRT MEM : 11.504177 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.452665 s ] [ CPU TIME: 824.157430 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.191319 GB ] [ VIRT MEM : 11.504177 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.454683 s ] [ CPU TIME: 824.414884 s ] <<<<< ..
.. >>>>> [ IO READ: restore_symm ] <<<<< ..
.. >>>>> [ RES MEM : 1.198689 GB ] [ VIRT MEM : 11.564285 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.480511 s ] [ CPU TIME: 827.706306 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.198689 GB ] [ VIRT MEM : 11.564285 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.505001 s ] [ CPU TIME: 830.842001 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.198689 GB ] [ VIRT MEM : 11.564285 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.509096 s ] [ CPU TIME: 831.361394 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 1.198841 GB ] [ VIRT MEM : 11.564285 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.536151 s ] [ CPU TIME: 834.823031 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 1.198997 GB ] [ VIRT MEM : 11.564285 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.540132 s ] [ CPU TIME: 835.329500 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.198997 GB ] [ VIRT MEM : 11.564285 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.540427 s ] [ CPU TIME: 835.367167 s ] <<<<< ..
* Nuclear repulsion energy 202.7006506490766
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 1.198997 GB ] [ VIRT MEM : 11.564285 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.544482 s ] [ CPU TIME: 835.882540 s ] <<<<< ..
.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< ..
.. >>>>> [ RES MEM : 1.204609 GB ] [ VIRT MEM : 11.567272 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.554006 s ] [ CPU TIME: 837.094982 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.205231 GB ] [ VIRT MEM : 11.567406 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.876120 s ] [ CPU TIME: 877.992336 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.205231 GB ] [ VIRT MEM : 11.570393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.877076 s ] [ CPU TIME: 878.114402 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 1.205231 GB ] [ VIRT MEM : 11.570393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.877791 s ] [ CPU TIME: 878.205445 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.205231 GB ] [ VIRT MEM : 11.570393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.878607 s ] [ CPU TIME: 878.309883 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.205231 GB ] [ VIRT MEM : 11.570393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.879498 s ] [ CPU TIME: 878.422658 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.205231 GB ] [ VIRT MEM : 11.570393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.880347 s ] [ CPU TIME: 878.531671 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.205231 GB ] [ VIRT MEM : 11.570393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.881085 s ] [ CPU TIME: 878.626271 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 1.205231 GB ] [ VIRT MEM : 11.570393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.881891 s ] [ CPU TIME: 878.728590 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 1.205231 GB ] [ VIRT MEM : 11.570393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.882805 s ] [ CPU TIME: 878.844603 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 1.205231 GB ] [ VIRT MEM : 11.570393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.883565 s ] [ CPU TIME: 878.940331 s ] <<<<< ..
* Target maximum memory (GB) 250
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.245819 GB ] [ VIRT MEM : 11.629044 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.895789 s ] [ CPU TIME: 880.425286 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.246048 GB ] [ VIRT MEM : 11.629044 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.896272 s ] [ CPU TIME: 880.484660 s ] <<<<< ..
* Energy of state 1 -551.3185775248944
* S^2 of state 1 0.000000000000000
* Saved determinants 1
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.246338 GB ] [ VIRT MEM : 11.629230 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.811236 s ] [ CPU TIME: 933.153597 s ] <<<<< ..
* Number of generators 1
* Number of comb teeth 1
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 1.246338 GB ] [ VIRT MEM : 11.629230 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.812241 s ] [ CPU TIME: 933.282009 s ] <<<<< ..
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 1.246338 GB ] [ VIRT MEM : 11.629230 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.813067 s ] [ CPU TIME: 933.390457 s ] <<<<< ..
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 1.246338 GB ] [ VIRT MEM : 11.629230 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.813882 s ] [ CPU TIME: 933.494061 s ] <<<<< ..
* Number of unique beta determinants 1
* Number of unique alpha determinants 1
.. >>>>> [ RES MEM : 1.246338 GB ] [ VIRT MEM : 11.629230 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.814577 s ] [ CPU TIME: 933.582216 s ] <<<<< ..
* Number of selectors 1
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
.. >>>>> [ RES MEM : 1.246513 GB ] [ VIRT MEM : 11.632313 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.815527 s ] [ CPU TIME: 933.703444 s ] <<<<< ..
* Number of core MOs 9
* pt2_n_tasks_max 1
* PT2 Energy denominator -551.3185775248944
* Estimated memory/thread (Gb) 0.1490116119384766E-06
* Number of active MOs 85
Starting slaves
Active MOs:
10 11 12 13 14 15
16 17 18 19 20 21
22 23 24 25 26 27
28 29 30 31 32 33
34 35 36 37 38 39
40 41 42 43 44 45
46 47 48 49 50 51
52 53 54 55 56 57
58 59 60 61 62 63
64 65 66 67 68 69
70 71 72 73 74 75
76 77 78 79 80 81
82 83 84 85 86 87
88 89 90 91 92 93
94
* Number of virtual MOs 0
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 1.252514 GB ] [ VIRT MEM : 11.635807 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.120982 s ] [ CPU TIME: 959.721145 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.252617 GB ] [ VIRT MEM : 11.635807 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.226308 s ] [ CPU TIME: 959.825806 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.252617 GB ] [ VIRT MEM : 11.635807 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.227166 s ] [ CPU TIME: 959.826072 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.252617 GB ] [ VIRT MEM : 11.635807 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.227901 s ] [ CPU TIME: 959.826323 s ] <<<<< ..
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.252617 GB ] [ VIRT MEM : 11.635807 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.228601 s ] [ CPU TIME: 959.826565 s ] <<<<< ..
Overlap of perturbed states:
0.534788791632401
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio -0.4086379749159266E-02
Summary at N_det = 1
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.31857752
# PT2 -0.91448938 0.00000000
# rPT2 -0.59584054 0.00000000
#
# E+PT2 -552.23306691 0.00000000
# E+rPT2 -551.91441806 0.00000000
# ============ =============================
N_det = 1
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -551.318577524894
Variance = 1.94486269915673 +/- 0.000000000000000E+000
PT norm = 0.731292548596251 +/- 0.000000000000000E+000
PT2 = -0.914489380714689 +/- 0.000000000000000E+000
rPT2 = -0.595840538907011 +/- 0.000000000000000E+000
E+PT2 = -552.233066905609 +/- 0.000000000000000E+000
E+rPT2 = -551.914418063801 +/- 0.000000000000000E+000
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.252949 GB ] [ VIRT MEM : 11.635807 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.435743 s ] [ CPU TIME: 960.072446 s ] <<<<< ..
Energy components
=================
Vnn : Nucleus-Nucleus potential energy
Ven : Electron-Nucleus potential energy
Vee : Electron-Electron potential energy
Vecp : Potential energy of the pseudo-potentials
T : Electronic kinetic energy
State 1
---------
Vnn = 202.700650649077
Ven = -1710.46343271425
Vee = 405.004281297860
Vecp = 0.000000000000000E+000
T = 551.439923242415
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.262974 GB ] [ VIRT MEM : 11.667088 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.632696 s ] [ CPU TIME: 984.984903 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.262978 GB ] [ VIRT MEM : 11.667088 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.636634 s ] [ CPU TIME: 985.480674 s ] <<<<< ..
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.262978 GB ] [ VIRT MEM : 11.667088 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.639852 s ] [ CPU TIME: 985.882301 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 1.262978 GB ] [ VIRT MEM : 11.667088 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.754507 s ] [ CPU TIME: 1000.421332 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.264332 GB ] [ VIRT MEM : 11.667088 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.759496 s ] [ CPU TIME: 1001.058179 s ] <<<<< ..
* Energy of state 1 -551.3428990511997
* S^2 of state 1 0.000000000000000
* Saved determinants 5
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.264393 GB ] [ VIRT MEM : 11.667088 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.341097 s ] [ CPU TIME: 1057.887776 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 : 1.264393 GB ] [ VIRT MEM : 11.667088 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.341532 s ] [ CPU TIME: 1057.945444 s ] <<<<< ..
* Number of selectors 5
* pt2_n_tasks_max 1
* PT2 Energy denominator -551.3428990511997
* Estimated memory/thread (Gb) 0.7450580596923828E-06
Overlap of perturbed states:
0.460830398929495
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.3603970152152872E-01
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.34289905
# PT2 -0.85556801 0.00000000
# rPT2 -0.58567238 0.00000000
#
# E+PT2 -552.19846706 0.00000000
# E+rPT2 -551.92857143 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -551.342899051200
Variance = 1.90462843142094 +/- 0.000000000000000E+000
PT norm = 0.678844900496053 +/- 0.000000000000000E+000
PT2 = -0.855568011644623 +/- 0.000000000000000E+000
rPT2 = -0.585672376664388 +/- 0.000000000000000E+000
E+PT2 = -552.198467062844 +/- 0.000000000000000E+000
E+rPT2 = -551.928571427864 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 202.700650649077
Ven = -1710.53454994866
Vee = 405.003990965078
Vecp = 0.000000000000000E+000
T = 551.487009283301
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5958 -552.74378603
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.278225 GB ] [ VIRT MEM : 11.684982 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.750855 s ] [ CPU TIME: 1104.509334 s ] <<<<< ..
* Energy of state 1 -551.3653467655296
* S^2 of state 1 0.3871693148674202E-01
* Saved determinants 10
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.278309 GB ] [ VIRT MEM : 11.684982 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.825279 s ] [ CPU TIME: 1226.241833 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 8
* Number of unique alpha determinants 8
.. >>>>> [ RES MEM : 1.278309 GB ] [ VIRT MEM : 11.684982 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.825673 s ] [ CPU TIME: 1226.294780 s ] <<<<< ..
* Number of selectors 10
* pt2_n_tasks_max 1
* PT2 Energy denominator -551.3653467655296
* Estimated memory/thread (Gb) 0.1490116119384766E-05
Overlap of perturbed states:
0.396790692187805
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.7211540033519567E-01
Summary at N_det = 10
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.36534677
# PT2 -0.79695770 0.00000000
# rPT2 -0.57056344 0.00000000
#
# E+PT2 -552.16230447 0.00000000
# E+rPT2 -551.93591020 0.00000000
# ============ =============================
N_det = 10
N_states = 1
* State 1
< S^2 > = 3.871693148674202E-002
E = -551.365346765530
Variance = 1.85630041680487 +/- 0.000000000000000E+000
PT norm = 0.629913241794301 +/- 0.000000000000000E+000
PT2 = -0.796957699559809 +/- 0.000000000000000E+000
rPT2 = -0.570563438042050 +/- 0.000000000000000E+000
E+PT2 = -552.162304465089 +/- 0.000000000000000E+000
E+rPT2 = -551.935910203572 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 202.700650649077
Ven = -1710.59269025081
Vee = 404.991596049048
Vecp = 0.000000000000000E+000
T = 551.535096787158
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5857 -552.21304662
-0.5958 -552.40649989
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.279037 GB ] [ VIRT MEM : 11.684982 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.945019 s ] [ CPU TIME: 1343.775733 s ] <<<<< ..
* Energy of state 1 -551.3812076909359
* S^2 of state 1 0.5554305924962100E-01
* Saved determinants 20
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.279110 GB ] [ VIRT MEM : 11.684982 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.743534 s ] [ CPU TIME: 1477.350373 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 11
* Number of unique alpha determinants 11
.. >>>>> [ RES MEM : 1.279110 GB ] [ VIRT MEM : 11.684982 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.744189 s ] [ CPU TIME: 1477.412360 s ] <<<<< ..
* Number of selectors 20
* pt2_n_tasks_max 1
* PT2 Energy denominator -551.3812076909359
* Estimated memory/thread (Gb) 0.2980232238769531E-05
Overlap of perturbed states:
0.362445851656545
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9740343756034220E-01
Summary at N_det = 20
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.38120769
# PT2 -0.76010391 0.00000000
# rPT2 -0.55789660 0.00000000
#
# E+PT2 -552.14131160 0.00000000
# E+rPT2 -551.93910429 0.00000000
# ============ =============================
N_det = 20
N_states = 1
* State 1
< S^2 > = 5.554305924962100E-002
E = -551.381207690936
Variance = 1.82166625161406 +/- 0.000000000000000E+000
PT norm = 0.602034759508573 +/- 0.000000000000000E+000
PT2 = -0.760103909234966 +/- 0.000000000000000E+000
rPT2 = -0.557896600669146 +/- 0.000000000000000E+000
E+PT2 = -552.141311600171 +/- 0.000000000000000E+000
E+rPT2 = -551.939104291605 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 202.700650649077
Ven = -1710.61105294550
Vee = 404.973786182494
Vecp = 0.000000000000000E+000
T = 551.555408422993
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5706 -552.07978431
-0.5857 -552.15313640
-0.5958 -552.28677709
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.280872 GB ] [ VIRT MEM : 11.684982 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.811400 s ] [ CPU TIME: 1646.427650 s ] <<<<< ..
* Energy of state 1 -551.3998546015214
* S^2 of state 1 0.2582553329921789E-01
* Saved determinants 40
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.281425 GB ] [ VIRT MEM : 11.684982 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.439776 s ] [ CPU TIME: 1777.113915 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 19
* Number of unique alpha determinants 20
.. >>>>> [ RES MEM : 1.281517 GB ] [ VIRT MEM : 11.684982 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.440550 s ] [ CPU TIME: 1777.190811 s ] <<<<< ..
* Number of selectors 40
* pt2_n_tasks_max 1
* PT2 Energy denominator -551.3998546015214
* Estimated memory/thread (Gb) 0.5960464477539062E-05
Overlap of perturbed states:
0.330698474891411
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.1263901690412504
Summary at N_det = 40
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.39985460
# PT2 -0.72526621 0.00000000
# rPT2 -0.54502671 0.00000000
#
# E+PT2 -552.12512081 0.00000000
# E+rPT2 -551.94488131 0.00000000
# ============ =============================
N_det = 40
N_states = 1
* State 1
< S^2 > = 2.582553329921789E-002
E = -551.399854601521
Variance = 1.78833390246748 +/- 0.000000000000000E+000
PT norm = 0.575063887660677 +/- 0.000000000000000E+000
PT2 = -0.725266210177404 +/- 0.000000000000000E+000
rPT2 = -0.545026708801623 +/- 0.000000000000000E+000
E+PT2 = -552.125120811699 +/- 0.000000000000000E+000
E+rPT2 = -551.944881310323 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 202.700650649077
Ven = -1710.61399403831
Vee = 404.947589994259
Vecp = 0.000000000000000E+000
T = 551.565898793457
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5579 -552.18953212
-0.5706 -552.13607715
-0.5857 -552.15653639
-0.5958 -552.24426641
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.284058 GB ] [ VIRT MEM : 11.843227 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.424798 s ] [ CPU TIME: 1922.049417 s ] <<<<< ..
* Energy of state 1 -551.4216498141903
* S^2 of state 1 0.1653122410569917E-01
* Saved determinants 80
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.284065 GB ] [ VIRT MEM : 11.843227 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35.456099 s ] [ CPU TIME: 2070.698567 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 40
* Number of unique alpha determinants 40
.. >>>>> [ RES MEM : 1.284065 GB ] [ VIRT MEM : 11.843227 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35.456765 s ] [ CPU TIME: 2070.767150 s ] <<<<< ..
* Number of selectors 80
* pt2_n_tasks_max 1
* PT2 Energy denominator -551.4216498141903
* Estimated memory/thread (Gb) 0.1192092895507812E-04
Overlap of perturbed states:
0.301357462804217
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.1602561847018125
Summary at N_det = 80
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.42164981
# PT2 -0.68632693 0.00000000
# rPT2 -0.52739309 0.00000000
#
# E+PT2 -552.10797675 0.00000000
# E+rPT2 -551.94904291 0.00000000
# ============ =============================
N_det = 80
N_states = 1
* State 1
< S^2 > = 1.653122410569917E-002
E = -551.421649814190
Variance = 1.74053611307102 +/- 0.000000000000000E+000
PT norm = 0.548960347205713 +/- 0.000000000000000E+000
PT2 = -0.686326934635624 +/- 0.000000000000000E+000
rPT2 = -0.527393090870436 +/- 0.000000000000000E+000
E+PT2 = -552.107976748826 +/- 0.000000000000000E+000
E+rPT2 = -551.949042905061 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 202.700650649077
Ven = -1710.63073386852
Vee = 404.920799640894
Vecp = 0.000000000000000E+000
T = 551.587633764356
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5450 -552.07350950
-0.5579 -552.11849140
-0.5706 -552.11570937
-0.5857 -552.13460221
-0.5958 -552.19698348
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.286766 GB ] [ VIRT MEM : 12.021114 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.773228 s ] [ CPU TIME: 2241.885389 s ] <<<<< ..
* Energy of state 1 -551.4468894029352
* S^2 of state 1 0.2639827983024664E-01
* Saved determinants 160
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.286808 GB ] [ VIRT MEM : 12.021114 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45.786647 s ] [ CPU TIME: 2413.025561 s ] <<<<< ..
* Number of generators 160
* Number of comb teeth 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Number of unique beta determinants 71
* Number of unique alpha determinants 72
.. >>>>> [ RES MEM : 1.286808 GB ] [ VIRT MEM : 12.021114 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45.787379 s ] [ CPU TIME: 2413.102524 s ] <<<<< ..
* Number of selectors 160
* pt2_n_tasks_max 1
* PT2 Energy denominator -551.4468894029352
* Estimated memory/thread (Gb) 0.2384185791015625E-04
Overlap of perturbed states:
0.273646660069266
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.1990445119834679
Summary at N_det = 160
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.44688940
# PT2 -0.64519036 0.00000000
# rPT2 -0.50656935 0.00000000
#
# E+PT2 -552.09207976 0.00000000
# E+rPT2 -551.95345875 0.00000000
# ============ =============================
N_det = 160
N_states = 1
* State 1
< S^2 > = 2.639827983024664E-002
E = -551.446889402935
Variance = 1.68543607156216 +/- 0.000000000000000E+000
PT norm = 0.523112473631881 +/- 0.000000000000000E+000
PT2 = -0.645190358194780 +/- 0.000000000000000E+000
rPT2 = -0.506569348016578 +/- 0.000000000000000E+000
E+PT2 = -552.092079761130 +/- 0.000000000000000E+000
E+rPT2 = -551.953458750952 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 202.700650649077
Ven = -1710.61629321318
Vee = 404.875316043108
Vecp = 0.000000000000000E+000
T = 551.593437118062
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5274 -552.06088095
-0.5450 -552.06634637
-0.5579 -552.09103003
-0.5706 -552.09634410
-0.5857 -552.11279281
-0.5958 -552.15809971
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.292812 GB ] [ VIRT MEM : 12.234581 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47.843763 s ] [ CPU TIME: 2573.279574 s ] <<<<< ..
* Energy of state 1 -551.4792178681392
* S^2 of state 1 0.3440211329540707E-01
* Saved determinants 320
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.293041 GB ] [ VIRT MEM : 12.234581 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49.476073 s ] [ CPU TIME: 2632.914412 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 121
* Number of unique alpha determinants 121
.. >>>>> [ RES MEM : 1.293041 GB ] [ VIRT MEM : 12.234581 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49.476699 s ] [ CPU TIME: 2632.996627 s ] <<<<< ..
* Number of selectors 320
* pt2_n_tasks_max 1
* PT2 Energy denominator -551.4792178681392
* Estimated memory/thread (Gb) 0.4768371582031250E-04
Overlap of perturbed states:
0.241317517427158
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.2482002391545869
Summary at N_det = 320
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.47921787
# PT2 -0.59488317 0.00000000
# rPT2 -0.47923530 0.00000000
#
# E+PT2 -552.07410104 0.00000000
# E+rPT2 -551.95845317 0.00000000
# ============ =============================
N_det = 320
N_states = 1
* State 1
< S^2 > = 3.440211329540707E-002
E = -551.479217868139
Variance = 1.61511458960724 +/- 0.000000000000000E+000
PT norm = 0.491240793732725 +/- 0.000000000000000E+000
PT2 = -0.594883173420782 +/- 0.000000000000000E+000
rPT2 = -0.479235300452199 +/- 0.000000000000000E+000
E+PT2 = -552.074101041560 +/- 0.000000000000000E+000
E+rPT2 = -551.958453168591 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 202.700650649077
Ven = -1710.60125491380
Vee = 404.818752600667
Vecp = 0.000000000000000E+000
T = 551.602633795915
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5066 -552.04601800
-0.5274 -552.05188827
-0.5450 -552.05726639
-0.5579 -552.07256215
-0.5706 -552.07913002
-0.5857 -552.09252409
-0.5958 -552.12515757
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.311382 GB ] [ VIRT MEM : 12.768036 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 59.120898 s ] [ CPU TIME: 2904.422611 s ] <<<<< ..
* Energy of state 1 -551.5196280713417
* S^2 of state 1 0.3313804247813745E-01
* Saved determinants 640
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.311615 GB ] [ VIRT MEM : 12.768036 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 65.687787 s ] [ CPU TIME: 3073.890005 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 195
* Number of unique alpha determinants 195
.. >>>>> [ RES MEM : 1.311863 GB ] [ VIRT MEM : 12.768036 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 65.688699 s ] [ CPU TIME: 3074.008028 s ] <<<<< ..
* Number of selectors 640
* pt2_n_tasks_max 1
* PT2 Energy denominator -551.5196280713417
* Estimated memory/thread (Gb) 0.9536743164062500E-04
Overlap of perturbed states:
0.207637507226927
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.3083921190998171
Summary at N_det = 640
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.51962807
# PT2 -0.53793343 0.00000000
# rPT2 -0.44544280 0.00000000
#
# E+PT2 -552.05756150 0.00000000
# E+rPT2 -551.96507087 0.00000000
# ============ =============================
N_det = 640
N_states = 1
* State 1
< S^2 > = 3.313804247813745E-002
E = -551.519628071342
Variance = 1.52714751992266 +/- 0.000000000000000E+000
PT norm = 0.455672587750159 +/- 0.000000000000000E+000
PT2 = -0.537933426690923 +/- 0.000000000000000E+000
rPT2 = -0.445442795103448 +/- 0.000000000000000E+000
E+PT2 = -552.057561498033 +/- 0.000000000000000E+000
E+rPT2 = -551.965070866445 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 202.700650649077
Ven = -1710.58318771715
Vee = 404.745857967575
Vecp = 0.000000000000000E+000
T = 551.617051029157
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4792 -552.05230340
-0.5066 -552.04973343
-0.5274 -552.05151054
-0.5450 -552.05447906
-0.5579 -552.06372670
-0.5706 -552.06895825
-0.5857 -552.07880554
=========== ===================
* Number of unique alpha determinants 337
* Number of unique beta determinants 337
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.312637 GB ] [ VIRT MEM : 12.768044 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 69.462448 s ] [ CPU TIME: 3288.219588 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 1.312637 GB ] [ VIRT MEM : 12.768044 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 69.464232 s ] [ CPU TIME: 3288.447638 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 1.312637 GB ] [ VIRT MEM : 12.768044 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 69.464974 s ] [ CPU TIME: 3288.546113 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.312637 GB ] [ VIRT MEM : 12.768044 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 69.465685 s ] [ CPU TIME: 3288.635652 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 1.312637 GB ] [ VIRT MEM : 12.768044 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 69.466934 s ] [ CPU TIME: 3288.794286 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.312637 GB ] [ VIRT MEM : 12.768044 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 69.467212 s ] [ CPU TIME: 3288.828479 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) 0.3705359995365143E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -551.5196280713 0.033138 0.243E-01
1 -551.5676149061 0.038490 0.155E-03
2 -551.5678790524 0.038818 0.246E-05
3 -551.5678827882 0.038784 0.368E-07
4 -551.5678828471 0.038777 0.503E-09
5 -551.5678828479 0.038777 0.786E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.313744 GB ] [ VIRT MEM : 12.769100 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 69.480851 s ] [ CPU TIME: 3290.572636 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.313744 GB ] [ VIRT MEM : 12.769100 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 69.481105 s ] [ CPU TIME: 3290.607152 s ] <<<<< ..
* Energy of state 1 -551.5678828478989
* S^2 of state 1 0.3877705731261407E-01
* Saved determinants 1280
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.313938 GB ] [ VIRT MEM : 12.769100 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 71.539302 s ] [ CPU TIME: 3397.755456 s ] <<<<< ..
* Number of generators 1280
* Number of comb teeth 68
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.313938 GB ] [ VIRT MEM : 12.769100 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 71.544121 s ] [ CPU TIME: 3398.371007 s ] <<<<< ..
* Number of selectors 1280
* pt2_n_tasks_max 1
* PT2 Energy denominator -551.5678828478989
.. >>>>> [ RES MEM : 1.314026 GB ] [ VIRT MEM : 12.769100 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 71.546121 s ] [ CPU TIME: 3398.627098 s ] <<<<< ..
* Number of generators 1280
* Number of comb teeth 68
.. >>>>> [ RES MEM : 1.314026 GB ] [ VIRT MEM : 12.769100 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 71.550613 s ] [ CPU TIME: 3399.199675 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) 0.3304867297410965E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -552.041713 0.223E-03 1.421999 0.798E-03 0.172146 0.779E-04 1.0408
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
0.172106255689726
-------
.. >>>>> [ RES MEM : 1.330784 GB ] [ VIRT MEM : 12.800381 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 72.835910 s ] [ CPU TIME: 3560.898305 s ] <<<<< ..
* Number of generators 1280
* Number of comb teeth 68
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.330784 GB ] [ VIRT MEM : 12.800381 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 72.840783 s ] [ CPU TIME: 3561.527270 s ] <<<<< ..
* Number of selectors 1280
* pt2_n_tasks_max 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.3792537965155486
Summary at N_det = 1280
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.56788285
# PT2 -0.47362840 0.00016972
# rPT2 -0.40408316 0.00014480
#
# E+PT2 -552.04151125 0.00016972
# E+rPT2 -551.97196601 0.00014480
# ============ =============================
N_det = 1280
N_states = 1
* State 1
< S^2 > = 3.877705731261407E-002
E = -551.567882847899
Variance = 1.42097540586836 +/- 6.511823577434804E-004
PT norm = 0.414856909897529 +/- 6.403797004881409E-005
PT2 = -0.473628397715337 +/- 1.697219931742369E-004
rPT2 = -0.404083158345256 +/- 1.448008594360449E-004
E+PT2 = -552.041511245614 +/- 1.697219931742369E-004
E+rPT2 = -551.971966006244 +/- 1.448008594360449E-004
-----
Energy components
=================
State 1
---------
Vnn = 202.700650649077
Ven = -1710.56777834479
Vee = 404.662959518003
Vecp = 0.000000000000000E+000
T = 551.636285329812
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4454 -552.03933144
-0.4792 -552.04458974
-0.5066 -552.04560177
-0.5274 -552.04743910
-0.5450 -552.04982983
-0.5579 -552.05598379
-0.5706 -552.06010008
=========== ===================
* Number of unique alpha determinants 559
* Number of unique beta determinants 560
.. >>>>> [ RES MEM : 1.333454 GB ] [ VIRT MEM : 12.800381 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 74.814610 s ] [ CPU TIME: 3639.836570 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) 0.6668779999017715E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -551.5678828479 0.038777 0.251E-01
1 -551.6213468019 0.042133 0.438E-03
2 -551.6218376419 0.041618 0.559E-05
3 -551.6218471767 0.041513 0.855E-07
4 -551.6218473172 0.041497 0.139E-08
5 -551.6218473196 0.041497 0.328E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.335461 GB ] [ VIRT MEM : 12.801605 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 74.832594 s ] [ CPU TIME: 3642.137383 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.335461 GB ] [ VIRT MEM : 12.801605 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 74.832835 s ] [ CPU TIME: 3642.169959 s ] <<<<< ..
* Energy of state 1 -551.6218473196323
* S^2 of state 1 0.4149688186997224E-01
* Saved determinants 2560
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.335861 GB ] [ VIRT MEM : 12.801605 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 75.347744 s ] [ CPU TIME: 3706.952289 s ] <<<<< ..
* Number of generators 2560
* Number of comb teeth 86
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.335861 GB ] [ VIRT MEM : 12.801605 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 75.351231 s ] [ CPU TIME: 3707.397047 s ] <<<<< ..
* Number of selectors 2560
* pt2_n_tasks_max 1
* PT2 Energy denominator -551.6218473196323
.. >>>>> [ RES MEM : 1.335922 GB ] [ VIRT MEM : 12.801605 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 75.356028 s ] [ CPU TIME: 3708.012982 s ] <<<<< ..
* Number of generators 2560
* Number of comb teeth 86
.. >>>>> [ RES MEM : 1.335922 GB ] [ VIRT MEM : 12.801605 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 75.358570 s ] [ CPU TIME: 3708.337342 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) 0.5760284215211868E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -552.028905 0.166E-03 1.299454 0.223E-02 0.138395 0.213E-03 1.7394
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
0.138452175901204
-------
.. >>>>> [ RES MEM : 1.387352 GB ] [ VIRT MEM : 12.852451 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 77.441803 s ] [ CPU TIME: 3966.725617 s ] <<<<< ..
* Number of generators 2560
* Number of comb teeth 86
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.387352 GB ] [ VIRT MEM : 12.852451 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 77.444811 s ] [ CPU TIME: 3967.115232 s ] <<<<< ..
* Number of selectors 2560
* pt2_n_tasks_max 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.4568228216939837
Summary at N_det = 2560
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.62184732
# PT2 -0.40724066 0.00019935
# rPT2 -0.35771433 0.00017511
#
# E+PT2 -552.02908798 0.00019935
# E+rPT2 -551.97956165 0.00017511
# ============ =============================
N_det = 2560
N_states = 1
* State 1
< S^2 > = 4.149688186997224E-002
E = -551.621847319632
Variance = 1.30015913966884 +/- 8.841869437383737E-004
PT norm = 0.372091622992516 +/- 7.112506986877783E-005
PT2 = -0.407240656663591 +/- 1.993539257787364E-004
rPT2 = -0.357714329406255 +/- 1.751096181277240E-004
E+PT2 = -552.029087976296 +/- 1.993539257787364E-004
E+rPT2 = -551.979561649038 +/- 1.751096181277240E-004
-----
Energy components
=================
State 1
---------
Vnn = 202.700650649077
Ven = -1710.55917917910
Vee = 404.577230840267
Vecp = 0.000000000000000E+000
T = 551.659450370123
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4041 -552.03815856
-0.4454 -552.03865815
-0.4792 -552.04150141
-0.5066 -552.04274710
-0.5274 -552.04430009
-0.5450 -552.04617973
-0.5579 -552.05044289
=========== ===================
* Number of unique alpha determinants 970
* Number of unique beta determinants 970
.. >>>>> [ RES MEM : 1.393456 GB ] [ VIRT MEM : 12.852451 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 79.036824 s ] [ CPU TIME: 4097.624545 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) 0.1240665838122368E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -551.6218473196 0.041497 0.250E-01
1 -551.6795369592 0.038232 0.272E-03
2 -551.6800034819 0.038331 0.481E-05
3 -551.6800125042 0.038307 0.108E-06
4 -551.6800127034 0.038287 0.255E-08
5 -551.6800127084 0.038287 0.596E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.397568 GB ] [ VIRT MEM : 12.852451 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 79.068929 s ] [ CPU TIME: 4101.732167 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.396019 GB ] [ VIRT MEM : 12.848541 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 79.069480 s ] [ CPU TIME: 4101.799896 s ] <<<<< ..
* Energy of state 1 -551.6800127084048
* S^2 of state 1 0.3828742955711314E-01
* Saved determinants 5120
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.396019 GB ] [ VIRT MEM : 12.848541 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 82.959102 s ] [ CPU TIME: 4242.871179 s ] <<<<< ..
* Number of generators 5120
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.396019 GB ] [ VIRT MEM : 12.848541 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 82.961983 s ] [ CPU TIME: 4243.095211 s ] <<<<< ..
* Number of selectors 5120
* pt2_n_tasks_max 1
* PT2 Energy denominator -551.6800127084048
.. >>>>> [ RES MEM : 1.396343 GB ] [ VIRT MEM : 12.848541 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 82.965002 s ] [ CPU TIME: 4243.482806 s ] <<<<< ..
* Number of generators 5120
* Number of comb teeth 100
.. >>>>> [ RES MEM : 1.396343 GB ] [ VIRT MEM : 12.848541 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 82.966299 s ] [ CPU TIME: 4243.649005 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) 0.1067105248570442
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -552.022039 0.157E-02 1.172228 0.522E-02 0.107778 0.462E-03 3.1868
35 -552.021726 0.165E-03 1.171169 0.782E-03 0.107686 0.415E-04 4.2233
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
0.107690654688163
-------
.. >>>>> [ RES MEM : 1.509094 GB ] [ VIRT MEM : 12.967484 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 87.480364 s ] [ CPU TIME: 4817.629672 s ] <<<<< ..
* Number of generators 5120
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.509094 GB ] [ VIRT MEM : 12.967484 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 87.481851 s ] [ CPU TIME: 4817.824668 s ] <<<<< ..
* Number of selectors 5120
* pt2_n_tasks_max 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.5378207465028141
Summary at N_det = 5120
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.68001271
# PT2 -0.34174192 0.00011090
# rPT2 -0.30851747 0.00010012
#
# E+PT2 -552.02175462 0.00011090
# E+rPT2 -551.98853018 0.00010012
# ============ =============================
N_det = 5120
N_states = 1
* State 1
< S^2 > = 3.828742955711314E-002
E = -551.680012708405
Variance = 1.17128574044489 +/- 6.007591366638257E-004
PT norm = 0.328162543091320 +/- 3.671712767169928E-005
PT2 = -0.341741915939449 +/- 1.109031836334092E-004
rPT2 = -0.308517467844536 +/- 1.001210790792766E-004
E+PT2 = -552.021754624344 +/- 1.109031836334092E-004
E+rPT2 = -551.988530176249 +/- 1.001210790792766E-004
-----
Energy components
=================
State 1
---------
Vnn = 202.700650649077
Ven = -1710.56346066123
Vee = 404.495180653904
Vecp = 0.000000000000000E+000
T = 551.687616649844
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3577 -552.04477253
-0.4041 -552.04189014
-0.4454 -552.04096467
-0.4792 -552.04204924
-0.5066 -552.04270549
-0.5274 -552.04368762
-0.5450 -552.04496921
=========== ===================
* Number of unique alpha determinants 1717
* Number of unique beta determinants 1717
.. >>>>> [ RES MEM : 1.509254 GB ] [ VIRT MEM : 12.965984 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 89.493079 s ] [ CPU TIME: 4937.030251 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) 0.2349924296140671E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -551.6800127084 0.038287 0.230E-01
1 -551.7384268359 0.032797 0.130E-02
2 -551.7391745929 0.031496 0.597E-04
3 -551.7392541294 0.031579 0.684E-06
4 -551.7392556097 0.031558 0.162E-07
5 -551.7392556446 0.031554 0.448E-09
6 -551.7392556455 0.031553 0.123E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.517483 GB ] [ VIRT MEM : 12.975773 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 89.554460 s ] [ CPU TIME: 4944.883161 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.515076 GB ] [ VIRT MEM : 12.970879 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 89.555080 s ] [ CPU TIME: 4944.965977 s ] <<<<< ..
* Energy of state 1 -551.7392556455475
* S^2 of state 1 0.3155327702388585E-01
* Saved determinants 10240
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.515396 GB ] [ VIRT MEM : 12.970879 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 90.258955 s ] [ CPU TIME: 5023.784422 s ] <<<<< ..
* Number of generators 10240
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.515396 GB ] [ VIRT MEM : 12.970879 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 90.263007 s ] [ CPU TIME: 5024.302171 s ] <<<<< ..
* Number of selectors 10240
* pt2_n_tasks_max 2
* PT2 Energy denominator -551.7392556455475
.. >>>>> [ RES MEM : 1.517349 GB ] [ VIRT MEM : 12.970879 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 90.266779 s ] [ CPU TIME: 5024.786264 s ] <<<<< ..
* Number of generators 10240
* Number of comb teeth 100
.. >>>>> [ RES MEM : 1.513790 GB ] [ VIRT MEM : 12.966969 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 90.268354 s ] [ CPU TIME: 5024.988212 s ] <<<<< ..
* Number of selectors 10240
* pt2_n_tasks_max 2
* Number of tasks 10612
* Number of fragmented tasks 372
* Number of threads for PT2 128
* Memory (Gb) 0.2049913734197616
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -552.018052 0.623E-03 1.029986 0.438E-02 0.081086 0.847E-04 3.0783
23 -552.018947 0.300E-03 1.033560 0.147E-02 0.081300 0.746E-04 4.1472
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
8.126103293744819E-002
-------
.. >>>>> [ RES MEM : 1.740665 GB ] [ VIRT MEM : 13.181313 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 94.884642 s ] [ CPU TIME: 5612.092242 s ] <<<<< ..
* Number of generators 10240
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.740665 GB ] [ VIRT MEM : 13.181313 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 94.885898 s ] [ CPU TIME: 5612.255336 s ] <<<<< ..
* Number of selectors 10240
* pt2_n_tasks_max 2
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.6180202543570220
Summary at N_det = 10240
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.73925565
# PT2 -0.27951650 0.00026038
# rPT2 -0.25850973 0.00024081
#
# E+PT2 -552.01877215 0.00026038
# E+rPT2 -551.99776538 0.00024081
# ============ =============================
N_det = 10240
N_states = 1
* State 1
< S^2 > = 3.155327702388585E-002
E = -551.739255645547
Variance = 1.03273168380305 +/- 1.239913902419942E-003
PT norm = 0.285063208670372 +/- 1.159283658748683E-004
PT2 = -0.279516500334657 +/- 2.603825773694522E-004
rPT2 = -0.258509732451283 +/- 2.408137992932883E-004
E+PT2 = -552.018772145882 +/- 2.603825773694522E-004
E+rPT2 = -551.997765377999 +/- 2.408137992932883E-004
-----
Energy components
=================
State 1
---------
Vnn = 202.700650649077
Ven = -1710.55884926656
Vee = 404.407210830793
Vecp = 0.000000000000000E+000
T = 551.711732141141
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3085 -552.04550578
-0.3577 -552.04518245
-0.4041 -552.04352947
-0.4454 -552.04258560
-0.4792 -552.04295610
-0.5066 -552.04324965
-0.5274 -552.04384145
=========== ===================
* Number of unique alpha determinants 2981
* Number of unique beta determinants 2980
.. >>>>> [ RES MEM : 1.742062 GB ] [ VIRT MEM : 13.181313 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 98.471367 s ] [ CPU TIME: 5731.701719 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) 0.4447715729475021E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -551.7392556455 0.031553 0.198E-01
1 -551.7949586923 0.024050 0.758E-03
2 -551.7956243680 0.023200 0.585E-04
3 -551.7956947637 0.023212 0.902E-06
4 -551.7956967612 0.023202 0.261E-07
5 -551.7956968194 0.023200 0.867E-09
6 -551.7956968214 0.023200 0.284E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.755844 GB ] [ VIRT MEM : 13.207699 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 98.603241 s ] [ CPU TIME: 5748.573045 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.748539 GB ] [ VIRT MEM : 13.192059 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 98.604656 s ] [ CPU TIME: 5748.758570 s ] <<<<< ..
* Energy of state 1 -551.7956968213795
* S^2 of state 1 0.2320013210415187E-01
* Saved determinants 20480
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.739605 GB ] [ VIRT MEM : 13.185223 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 103.004506 s ] [ CPU TIME: 5919.483548 s ] <<<<< ..
* Number of generators 20480
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.739895 GB ] [ VIRT MEM : 13.185223 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 103.012997 s ] [ CPU TIME: 5920.571180 s ] <<<<< ..
* Number of selectors 20480
* pt2_n_tasks_max 3
* PT2 Energy denominator -551.7956968213795
.. >>>>> [ RES MEM : 1.741657 GB ] [ VIRT MEM : 13.186279 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 103.019612 s ] [ CPU TIME: 5921.417419 s ] <<<<< ..
* Number of generators 20480
* Number of comb teeth 100
.. >>>>> [ RES MEM : 1.737938 GB ] [ VIRT MEM : 13.182545 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 103.021274 s ] [ CPU TIME: 5921.631568 s ] <<<<< ..
* Number of selectors 20480
* pt2_n_tasks_max 3
* Number of tasks 21384
* Number of fragmented tasks 452
* Number of threads for PT2 128
* Memory (Gb) 0.4014867529273033
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -552.018236 0.993E-03 0.891744 0.345E-02 0.059434 0.267E-03 4.2351
22 -552.019206 0.460E-03 0.895487 0.232E-02 0.059673 0.101E-03 5.3902
29 -552.019258 0.393E-03 0.895420 0.199E-02 0.059700 0.859E-04 6.6032
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
5.966944140366819E-002
-------
.. >>>>> [ RES MEM : 2.119877 GB ] [ VIRT MEM : 13.551468 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 110.226671 s ] [ CPU TIME: 6836.465037 s ] <<<<< ..
* Number of generators 20480
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.119877 GB ] [ VIRT MEM : 13.551468 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 110.228212 s ] [ CPU TIME: 6836.665686 s ] <<<<< ..
* Number of selectors 20480
* pt2_n_tasks_max 3
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.6924285272113795
Summary at N_det = 20480
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.79569682
# PT2 -0.22343726 0.00038142
# rPT2 -0.21085562 0.00035995
#
# E+PT2 -552.01913408 0.00038142
# E+rPT2 -552.00655244 0.00035995
# ============ =============================
N_det = 20480
N_states = 1
* State 1
< S^2 > = 2.320013210415187E-002
E = -551.795696821379
Variance = 0.894901160373454 +/- 1.899590401844811E-003
PT norm = 0.244273292448577 +/- 1.727203740293569E-004
PT2 = -0.223437259524396 +/- 3.814248567993175E-004
rPT2 = -0.210855622323529 +/- 3.599470192271198E-004
E+PT2 = -552.019134080904 +/- 3.814248567993175E-004
E+rPT2 = -552.006552443703 +/- 3.599470192271198E-004
-----
Energy components
=================
State 1
---------
Vnn = 202.700650649077
Ven = -1710.55819618368
Vee = 404.325040357101
Vecp = 0.000000000000000E+000
T = 551.736808356123
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2585 -552.04543266
-0.3085 -552.04546580
-0.3577 -552.04530482
-0.4041 -552.04428922
-0.4454 -552.04353975
-0.4792 -552.04363950
-0.5066 -552.04375836
=========== ===================
* Number of unique alpha determinants 5549
* Number of unique beta determinants 5552
.. >>>>> [ RES MEM : 2.122505 GB ] [ VIRT MEM : 13.551468 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 112.077505 s ] [ CPU TIME: 6972.212990 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) 0.8665869012475014E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -551.7956968214 0.023200 0.155E-01
1 -551.8435418069 0.014450 0.273E-03
2 -551.8440922778 0.014147 0.858E-05
3 -551.8441107465 0.014130 0.311E-06
4 -551.8441114209 0.014125 0.106E-07
5 -551.8441114447 0.014126 0.358E-09
6 -551.8441114455 0.014126 0.120E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.150558 GB ] [ VIRT MEM : 13.605190 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 112.479583 s ] [ CPU TIME: 7023.619124 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.135914 GB ] [ VIRT MEM : 13.572956 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 112.481930 s ] [ CPU TIME: 7023.922664 s ] <<<<< ..
* Energy of state 1 -551.8441114455471
* S^2 of state 1 0.1412629333621332E-01
* Saved determinants 40960
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.115974 GB ] [ VIRT MEM : 13.552349 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 115.550118 s ] [ CPU TIME: 7168.619083 s ] <<<<< ..
* Number of generators 40960
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.115974 GB ] [ VIRT MEM : 13.552349 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 115.560340 s ] [ CPU TIME: 7169.927644 s ] <<<<< ..
* Number of selectors 40960
* pt2_n_tasks_max 5
* PT2 Energy denominator -551.8441114455471
.. >>>>> [ RES MEM : 2.120728 GB ] [ VIRT MEM : 13.558537 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 115.571509 s ] [ CPU TIME: 7171.356008 s ] <<<<< ..
* Number of generators 40960
* Number of comb teeth 100
.. >>>>> [ RES MEM : 2.117043 GB ] [ VIRT MEM : 13.554802 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 115.573295 s ] [ CPU TIME: 7171.586002 s ] <<<<< ..
* Number of selectors 40960
* pt2_n_tasks_max 5
* Number of tasks 51256
* Number of fragmented tasks 8700
* Number of threads for PT2 128
* Memory (Gb) 0.7944775119423866
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -552.021079 0.117E-02 0.759248 0.448E-02 0.043803 0.301E-03 5.1908
16 -552.020238 0.391E-03 0.759490 0.156E-02 0.043448 0.108E-03 6.2870
20 -552.020356 0.319E-03 0.759771 0.143E-02 0.043484 0.823E-04 7.4206
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
4.346270432991051E-002
-------
.. >>>>> [ RES MEM : 2.759590 GB ] [ VIRT MEM : 14.203491 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 123.463490 s ] [ CPU TIME: 8173.658084 s ] <<<<< ..
* Number of generators 40960
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.759590 GB ] [ VIRT MEM : 14.203491 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 123.465179 s ] [ CPU TIME: 8173.877037 s ] <<<<< ..
* Number of selectors 40960
* pt2_n_tasks_max 5
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.7560605854691496
Summary at N_det = 40960
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.84411145
# PT2 -0.17611425 0.00033077
# rPT2 -0.16877867 0.00031700
#
# E+PT2 -552.02022570 0.00033077
# E+rPT2 -552.01289012 0.00031700
# ============ =============================
N_det = 40960
N_states = 1
* State 1
< S^2 > = 1.412629333621332E-002
E = -551.844111445547
Variance = 0.759010749689710 +/- 1.563194868878127E-003
PT norm = 0.208477107448061 +/- 1.947763601467868E-004
PT2 = -0.176114251460346 +/- 3.307737452663970E-004
rPT2 = -0.168778673861125 +/- 3.169962317712283E-004
E+PT2 = -552.020225697008 +/- 3.307737452663970E-004
E+rPT2 = -552.012890119408 +/- 3.169962317712283E-004
-----
Energy components
=================
State 1
---------
Vnn = 202.700650649077
Ven = -1710.58451756437
Vee = 404.272278143805
Vecp = 0.000000000000000E+000
T = 551.767477325940
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2109 -552.03831175
-0.2585 -552.04166443
-0.3085 -552.04300419
-0.3577 -552.04356382
-0.4041 -552.04326461
-0.4454 -552.04292299
-0.4792 -552.04307158
=========== ===================
* Number of unique alpha determinants 10606
* Number of unique beta determinants 10606
.. >>>>> [ RES MEM : 2.765511 GB ] [ VIRT MEM : 14.203491 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 123.882289 s ] [ CPU TIME: 8227.119840 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) 0.1705598495900631
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -551.8441114455 0.014126 0.104E-01
1 -551.8791294774 0.007493 0.290E-03
2 -551.8796485470 0.007249 0.221E-04
3 -551.8796798637 0.007255 0.748E-06
4 -551.8796816181 0.007251 0.284E-07
5 -551.8796816873 0.007251 0.132E-08
6 -551.8796816906 0.007251 0.673E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.831280 GB ] [ VIRT MEM : 14.309692 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 124.890931 s ] [ CPU TIME: 8355.926722 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.802002 GB ] [ VIRT MEM : 14.245232 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 124.895057 s ] [ CPU TIME: 8356.456792 s ] <<<<< ..
* Energy of state 1 -551.8796816905914
* S^2 of state 1 0.7251204950436691E-02
* Saved determinants 81920
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.763966 GB ] [ VIRT MEM : 14.202259 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 128.589070 s ] [ CPU TIME: 8508.436441 s ] <<<<< ..
* Number of generators 81920
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.763966 GB ] [ VIRT MEM : 14.202259 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 128.604136 s ] [ CPU TIME: 8510.363406 s ] <<<<< ..
* Number of selectors 81920
* pt2_n_tasks_max 9
* PT2 Energy denominator -551.8796816905914
.. >>>>> [ RES MEM : 2.778751 GB ] [ VIRT MEM : 14.215782 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 128.621413 s ] [ CPU TIME: 8512.574473 s ] <<<<< ..
* Number of generators 81920
* Number of comb teeth 100
.. >>>>> [ RES MEM : 2.778751 GB ] [ VIRT MEM : 14.215782 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 128.622934 s ] [ CPU TIME: 8512.771072 s ] <<<<< ..
* Number of selectors 81920
* pt2_n_tasks_max 9
* Number of tasks 108686
* Number of fragmented tasks 11616
* Number of threads for PT2 128
* Memory (Gb) 1.580459029972553
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -552.023025 0.146E-02 0.661869 0.105E-01 0.032951 0.308E-03 6.3256
4 -552.022949 0.109E-02 0.660912 0.769E-02 0.032954 0.188E-03 7.8155
5 -552.022697 0.101E-02 0.659620 0.613E-02 0.032878 0.222E-03 9.3774
6 -552.023259 0.998E-03 0.661844 0.543E-02 0.033015 0.222E-03 11.0373
7 -552.023043 0.866E-03 0.661087 0.462E-02 0.032950 0.198E-03 12.4413
8 -552.023435 0.826E-03 0.662810 0.449E-02 0.033029 0.175E-03 13.8860
9 -552.023254 0.749E-03 0.661522 0.416E-02 0.033023 0.153E-03 15.3183
11 -552.023387 0.690E-03 0.661346 0.358E-02 0.033109 0.156E-03 16.8755
12 -552.023305 0.634E-03 0.660635 0.334E-02 0.033101 0.142E-03 17.8960
14 -552.023272 0.570E-03 0.660931 0.290E-02 0.033077 0.131E-03 20.3447
15 -552.023762 0.675E-03 0.663319 0.339E-02 0.033177 0.155E-03 21.3908
18 -552.023620 0.574E-03 0.662732 0.300E-02 0.033144 0.129E-03 23.2093
19 -552.023592 0.542E-03 0.662631 0.289E-02 0.033132 0.117E-03 24.2990
20 -552.023572 0.514E-03 0.662509 0.274E-02 0.033125 0.111E-03 25.6309
22 -552.023537 0.479E-03 0.662720 0.257E-02 0.033102 0.102E-03 26.7076
24 -552.023645 0.460E-03 0.663472 0.246E-02 0.033117 0.985E-04 28.3786
26 -552.023678 0.430E-03 0.663339 0.230E-02 0.033139 0.933E-04 29.5863
27 -552.023701 0.414E-03 0.663500 0.222E-02 0.033143 0.898E-04 30.8534
28 -552.023721 0.399E-03 0.663356 0.214E-02 0.033157 0.877E-04 31.9723
29 -552.023706 0.385E-03 0.663221 0.207E-02 0.033155 0.846E-04 33.2376
30 -552.023855 0.401E-03 0.663604 0.204E-02 0.033202 0.945E-04 34.4145
32 -552.023721 0.363E-03 0.662871 0.187E-02 0.033178 0.861E-04 36.0194
34 -552.023812 0.347E-03 0.663022 0.176E-02 0.033208 0.838E-04 37.9450
36 -552.023804 0.298E-03 0.663331 0.156E-02 0.033193 0.718E-04 39.3852
38 -552.023897 0.280E-03 0.664053 0.157E-02 0.033204 0.637E-04 40.4401
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
3.319707747315821E-002
-------
.. >>>>> [ RES MEM : 3.976406 GB ] [ VIRT MEM : 15.405357 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 170.073894 s ] [ CPU TIME: 13803.593087 s ] <<<<< ..
* Number of generators 81920
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.976406 GB ] [ VIRT MEM : 15.405357 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 170.076092 s ] [ CPU TIME: 13803.877144 s ] <<<<< ..
* Number of selectors 81920
* pt2_n_tasks_max 9
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8001314575948997
Summary at N_det = 81920
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.87968169
# PT2 -0.14418790 0.00027406
# rPT2 -0.13955508 0.00026526
#
# E+PT2 -552.02386959 0.00027406
# E+rPT2 -552.01923677 0.00026526
# ============ =============================
N_det = 81920
N_states = 1
* State 1
< S^2 > = 7.251204950436691E-003
E = -551.879681690591
Variance = 0.663954098424586 +/- 1.531267811580200E-003
PT norm = 0.182200651681486 +/- 1.713587518302754E-004
PT2 = -0.144187896440829 +/- 2.740624264412743E-004
rPT2 = -0.139555075778440 +/- 2.652566798887352E-004
E+PT2 = -552.023869587032 +/- 2.740624264412743E-004
E+rPT2 = -552.019236766370 +/- 2.652566798887352E-004
-----
Energy components
=================
State 1
---------
Vnn = 202.700650649077
Ven = -1710.59387199696
Vee = 404.224089739373
Vecp = 0.000000000000000E+000
T = 551.789449917917
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1688 -552.04954470
-0.2109 -552.04334970
-0.2585 -552.04346707
-0.3085 -552.04383442
-0.3577 -552.04403904
-0.4041 -552.04373924
-0.4454 -552.04342065
=========== ===================
* Number of unique alpha determinants 20955
* Number of unique beta determinants 20958
.. >>>>> [ RES MEM : 3.958694 GB ] [ VIRT MEM : 15.384022 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 171.531267 s ] [ CPU TIME: 13959.250457 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) 0.3396429084241390
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -551.8796816906 0.007251 0.614E-02
1 -551.9011912807 0.004290 0.189E-03
2 -551.9016247267 0.004304 0.129E-04
3 -551.9016542295 0.004360 0.100E-05
4 -551.9016564768 0.004375 0.782E-07
5 -551.9016566519 0.004380 0.685E-08
6 -551.9016566679 0.004382 0.605E-09
7 -551.9016566693 0.004383 0.418E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.949284 GB ] [ VIRT MEM : 15.454231 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 173.296768 s ] [ CPU TIME: 14185.206106 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.805328 GB ] [ VIRT MEM : 15.239376 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 173.312392 s ] [ CPU TIME: 14187.222895 s ] <<<<< ..
* Energy of state 1 -551.9016566692983
* S^2 of state 1 0.4382530945238334E-02
* Saved determinants 163840
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 3.805115 GB ] [ VIRT MEM : 15.239376 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 179.856543 s ] [ CPU TIME: 14321.224582 s ] <<<<< ..
* Number of generators 163840
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.806168 GB ] [ VIRT MEM : 15.239376 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 179.896199 s ] [ CPU TIME: 14326.296644 s ] <<<<< ..
* Number of selectors 163840
* pt2_n_tasks_max 17
* PT2 Energy denominator -551.9016566692983
.. >>>>> [ RES MEM : 3.825214 GB ] [ VIRT MEM : 15.257881 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 179.927945 s ] [ CPU TIME: 14330.361861 s ] <<<<< ..
* Number of generators 163840
* Number of comb teeth 100
.. >>>>> [ RES MEM : 3.825321 GB ] [ VIRT MEM : 15.257881 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 179.930628 s ] [ CPU TIME: 14330.706205 s ] <<<<< ..
* Number of selectors 163840
* pt2_n_tasks_max 17
* Number of tasks 212905
* Number of fragmented tasks 13716
* Number of threads for PT2 128
* Memory (Gb) 3.152422066032886
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -552.028343 0.226E-02 0.612165 0.115E-01 0.027663 0.501E-03 7.2682
31 -552.025991 0.573E-03 0.597070 0.304E-02 0.027294 0.120E-03 8.4429
37 -552.026194 0.511E-03 0.597980 0.268E-02 0.027336 0.108E-03 9.5969
44 -552.026474 0.389E-03 0.599403 0.209E-02 0.027391 0.832E-04 10.6631
54 -552.026379 0.333E-03 0.599032 0.178E-02 0.027366 0.706E-04 11.7956
63 -552.026513 0.279E-03 0.599946 0.152E-02 0.027387 0.596E-04 12.8596
76 -552.026612 0.247E-03 0.600634 0.134E-02 0.027401 0.528E-04 13.8977
84 -552.026587 0.233E-03 0.600291 0.126E-02 0.027403 0.499E-04 14.9391
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
2.742615264061973E-002
-------
.. >>>>> [ RES MEM : 4.970737 GB ] [ VIRT MEM : 16.633389 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 195.916676 s ] [ CPU TIME: 16324.051394 s ] <<<<< ..
* Number of generators 163840
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.970737 GB ] [ VIRT MEM : 16.633389 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 195.928989 s ] [ CPU TIME: 16325.628072 s ] <<<<< ..
* Number of selectors 163840
* pt2_n_tasks_max 17
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8267686683862846
Summary at N_det = 163840
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.90165667
# PT2 -0.12500018 0.00022821
# rPT2 -0.12166342 0.00022212
#
# E+PT2 -552.02665685 0.00022821
# E+rPT2 -552.02332009 0.00022212
# ============ =============================
N_det = 163840
N_states = 1
* State 1
< S^2 > = 4.382530945238334E-003
E = -551.901656669298
Variance = 0.600404483245873 +/- 1.228634115404539E-003
PT norm = 0.165608431671276 +/- 1.485256416478910E-004
PT2 = -0.125000180130873 +/- 2.282096181558405E-004
rPT2 = -0.121663420587073 +/- 2.221177819635133E-004
E+PT2 = -552.026656849429 +/- 2.282096181558405E-004
E+rPT2 = -552.023320089885 +/- 2.221177819635133E-004
-----
Energy components
=================
State 1
---------
Vnn = 202.700650649077
Ven = -1710.58606236220
Vee = 404.176390697713
Vecp = 0.000000000000000E+000
T = 551.807364346111
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1396 -552.05108673
-0.1688 -552.05015334
-0.2109 -552.04556978
-0.2585 -552.04488973
-0.3085 -552.04480139
-0.3577 -552.04476904
-0.4041 -552.04442145
=========== ===================
* Number of unique alpha determinants 38161
* Number of unique beta determinants 38147
.. >>>>> [ RES MEM : 3.602470 GB ] [ VIRT MEM : 15.016365 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 199.411635 s ] [ CPU TIME: 16554.245282 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) 0.6594325080513954
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -551.9016566693 0.004383 0.372E-02
1 -551.9149557923 0.003904 0.268E-03
2 -551.9153095774 0.004086 0.432E-04
3 -551.9153713656 0.004185 0.351E-05
4 -551.9153785156 0.004236 0.323E-06
5 -551.9153792233 0.004254 0.311E-07
6 -551.9153792924 0.004260 0.348E-08
7 -551.9153793000 0.004262 0.321E-09
8 -551.9153793007 0.004262 0.257E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.903782 GB ] [ VIRT MEM : 15.446064 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 203.583061 s ] [ CPU TIME: 17088.623172 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.601116 GB ] [ VIRT MEM : 15.016365 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 203.608087 s ] [ CPU TIME: 17091.826816 s ] <<<<< ..
* Energy of state 1 -551.9153793006957
* S^2 of state 1 0.4262075258025934E-02
* Saved determinants 327680
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 3.589836 GB ] [ VIRT MEM : 15.006577 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 208.251197 s ] [ CPU TIME: 17266.055579 s ] <<<<< ..
* Number of generators 327680
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.584942 GB ] [ VIRT MEM : 15.001682 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 208.334434 s ] [ CPU TIME: 17276.709564 s ] <<<<< ..
* Number of selectors 327680
* pt2_n_tasks_max 33
* PT2 Energy denominator -551.9153793006957
.. >>>>> [ RES MEM : 3.633827 GB ] [ VIRT MEM : 15.049553 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 208.416154 s ] [ CPU TIME: 17287.168067 s ] <<<<< ..
* Number of generators 327680
* Number of comb teeth 100
.. >>>>> [ RES MEM : 3.633827 GB ] [ VIRT MEM : 15.049553 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 208.421063 s ] [ CPU TIME: 17287.796700 s ] <<<<< ..
* Number of selectors 327680
* pt2_n_tasks_max 33
* Number of tasks 404816
* Number of fragmented tasks 15021
* Number of threads for PT2 128
* Memory (Gb) 6.296348138153553
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -552.029914 0.358E-02 0.567213 0.170E-01 0.024274 0.787E-03 4.1853
6 -552.028047 0.170E-02 0.559915 0.803E-02 0.023802 0.383E-03 6.5223
9 -552.027275 0.116E-02 0.555752 0.559E-02 0.023649 0.262E-03 8.1994
12 -552.026842 0.974E-03 0.553253 0.471E-02 0.023573 0.221E-03 9.2466
14 -552.027145 0.848E-03 0.555638 0.427E-02 0.023596 0.189E-03 10.4271
18 -552.027118 0.725E-03 0.555471 0.382E-02 0.023590 0.156E-03 11.6441
20 -552.027009 0.673E-03 0.555041 0.344E-02 0.023565 0.147E-03 13.0971
24 -552.026890 0.597E-03 0.554560 0.315E-02 0.023537 0.126E-03 14.4286
28 -552.027247 0.536E-03 0.556287 0.279E-02 0.023611 0.118E-03 15.6326
30 -552.027158 0.507E-03 0.555641 0.265E-02 0.023601 0.111E-03 16.7837
34 -552.027486 0.494E-03 0.556608 0.251E-02 0.023692 0.111E-03 18.1948
38 -552.027406 0.464E-03 0.556334 0.234E-02 0.023670 0.104E-03 19.2327
42 -552.027604 0.439E-03 0.557458 0.223E-02 0.023706 0.973E-04 20.4728
46 -552.027725 0.454E-03 0.557906 0.223E-02 0.023733 0.102E-03 21.6433
50 -552.027878 0.434E-03 0.558721 0.211E-02 0.023764 0.973E-04 22.6482
56 -552.027972 0.389E-03 0.559120 0.196E-02 0.023787 0.849E-04 23.7761
60 -552.027928 0.369E-03 0.558907 0.188E-02 0.023779 0.799E-04 24.9165
72 -552.027939 0.330E-03 0.558562 0.167E-02 0.023796 0.715E-04 25.9308
77 -552.027976 0.312E-03 0.558877 0.158E-02 0.023800 0.672E-04 26.9392
83 -552.027948 0.294E-03 0.558912 0.150E-02 0.023789 0.630E-04 28.0493
91 -552.027972 0.269E-03 0.559137 0.138E-02 0.023790 0.577E-04 29.1276
97 -552.027963 0.253E-03 0.559212 0.130E-02 0.023784 0.540E-04 30.1760
109 -552.027946 0.224E-03 0.558937 0.116E-02 0.023788 0.478E-04 31.1813
112 -552.027904 0.214E-03 0.558762 0.112E-02 0.023778 0.457E-04 32.6385
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
2.379415166243307E-002
-------
.. >>>>> [ RES MEM : 3.913845 GB ] [ VIRT MEM : 15.329475 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 243.569921 s ] [ CPU TIME: 21632.128336 s ] <<<<< ..
* Number of generators 327680
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.913845 GB ] [ VIRT MEM : 15.329475 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 243.598862 s ] [ CPU TIME: 21635.832703 s ] <<<<< ..
* Number of selectors 327680
* pt2_n_tasks_max 33
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8438585082240224
Summary at N_det = 327680
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.91537930
# PT2 -0.11259607 0.00021453
# rPT2 -0.10997921 0.00020954
#
# E+PT2 -552.02797537 0.00021453
# E+rPT2 -552.02535851 0.00020954
# ============ =============================
N_det = 327680
N_states = 1
* State 1
< S^2 > = 4.262075258025934E-003
E = -551.915379300696
Variance = 0.559071281731626 +/- 1.106492072427399E-003
PT norm = 0.154253530469915 +/- 1.499889440714696E-004
PT2 = -0.112596067891848 +/- 2.145298280431193E-004
rPT2 = -0.109979205984929 +/- 2.095439085042306E-004
E+PT2 = -552.027975368588 +/- 2.145298280431193E-004
E+rPT2 = -552.025358506681 +/- 2.095439085042306E-004
-----
Energy components
=================
State 1
---------
Vnn = 202.700650649077
Ven = -1710.58786765195
Vee = 404.143217967508
Vecp = 0.000000000000000E+000
T = 551.828619734670
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1217 -552.04454537
-0.1396 -552.04846839
-0.1688 -552.04918195
-0.2109 -552.04605121
-0.2585 -552.04535482
-0.3085 -552.04517392
-0.3577 -552.04508095
=========== ===================
* Number of unique alpha determinants 63142
* Number of unique beta determinants 63144
.. >>>>> [ RES MEM : 3.769131 GB ] [ VIRT MEM : 15.153717 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 246.488715 s ] [ CPU TIME: 21894.181634 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) 1.249551001936197
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -551.9153793007 0.004262 0.275E-02
1 -551.9256874540 0.004539 0.210E-03
2 -551.9259332675 0.004811 0.205E-04
3 -551.9259751294 0.004891 0.238E-05
4 -551.9259804118 0.004958 0.244E-06
5 -551.9259809889 0.004976 0.306E-07
6 -551.9259810640 0.004985 0.413E-08
7 -551.9259810736 0.004988 0.445E-09
8 -551.9259810746 0.004989 0.497E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.415821 GB ] [ VIRT MEM : 16.074463 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 254.879879 s ] [ CPU TIME: 22963.828666 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.810520 GB ] [ VIRT MEM : 15.215076 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 254.928038 s ] [ CPU TIME: 22969.992154 s ] <<<<< ..
* Energy of state 1 -551.9259810745776
* S^2 of state 1 0.4988621151944745E-02
* Saved determinants 655360
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 3.786873 GB ] [ VIRT MEM : 15.190357 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 261.463760 s ] [ CPU TIME: 23174.994093 s ] <<<<< ..
* Number of generators 655358
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.659149 GB ] [ VIRT MEM : 15.052898 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 261.657489 s ] [ CPU TIME: 23199.788418 s ] <<<<< ..
* Number of selectors 655358
* pt2_n_tasks_max 66
* PT2 Energy denominator -551.9259810745776
.. >>>>> [ RES MEM : 3.741138 GB ] [ VIRT MEM : 15.140659 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 261.803860 s ] [ CPU TIME: 23218.522485 s ] <<<<< ..
* Number of generators 655358
* Number of comb teeth 100
.. >>>>> [ RES MEM : 3.741138 GB ] [ VIRT MEM : 15.140659 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 261.812651 s ] [ CPU TIME: 23219.648041 s ] <<<<< ..
* Number of selectors 655358
* pt2_n_tasks_max 66
* Number of tasks 802571
* Number of fragmented tasks 16001
* Number of threads for PT2 128
* Memory (Gb) 12.58426653094590
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -552.028234 0.323E-02 0.521703 0.181E-01 0.020948 0.630E-03 8.7930
4 -552.029322 0.248E-02 0.526540 0.135E-01 0.021195 0.496E-03 10.8258
5 -552.028740 0.200E-02 0.524090 0.107E-01 0.021052 0.402E-03 12.9188
6 -552.028862 0.160E-02 0.525206 0.882E-02 0.021049 0.310E-03 14.4735
7 -552.029320 0.142E-02 0.527450 0.775E-02 0.021142 0.277E-03 15.9675
8 -552.030009 0.142E-02 0.531458 0.790E-02 0.021276 0.271E-03 18.1904
9 -552.029525 0.134E-02 0.528675 0.750E-02 0.021194 0.253E-03 20.4784
12 -552.029673 0.102E-02 0.529405 0.565E-02 0.021238 0.197E-03 22.3140
14 -552.029586 0.867E-03 0.529202 0.472E-02 0.021213 0.171E-03 24.1655
15 -552.029682 0.812E-03 0.529465 0.440E-02 0.021241 0.162E-03 25.3680
18 -552.029918 0.799E-03 0.530389 0.406E-02 0.021294 0.168E-03 27.1711
19 -552.029995 0.759E-03 0.530488 0.384E-02 0.021321 0.161E-03 28.8439
20 -552.029923 0.723E-03 0.530371 0.364E-02 0.021296 0.154E-03 30.0851
22 -552.030336 0.723E-03 0.532454 0.367E-02 0.021379 0.152E-03 31.2379
24 -552.030465 0.682E-03 0.532686 0.342E-02 0.021424 0.147E-03 34.5413
28 -552.030402 0.609E-03 0.532507 0.305E-02 0.021405 0.131E-03 36.1383
29 -552.030306 0.595E-03 0.532091 0.297E-02 0.021382 0.128E-03 37.5776
30 -552.030311 0.573E-03 0.531994 0.283E-02 0.021388 0.125E-03 39.0881
32 -552.030183 0.545E-03 0.531471 0.271E-02 0.021361 0.118E-03 41.1796
34 -552.030078 0.529E-03 0.531125 0.263E-02 0.021332 0.115E-03 43.0241
37 -552.029920 0.486E-03 0.530417 0.243E-02 0.021297 0.105E-03 45.4663
41 -552.029679 0.442E-03 0.528932 0.229E-02 0.021257 0.929E-04 46.6366
42 -552.029656 0.432E-03 0.528573 0.226E-02 0.021262 0.907E-04 48.1376
44 -552.029554 0.417E-03 0.528001 0.222E-02 0.021243 0.858E-04 49.6705
47 -552.029403 0.411E-03 0.527263 0.216E-02 0.021214 0.852E-04 51.5005
50 -552.029377 0.399E-03 0.527195 0.206E-02 0.021204 0.839E-04 53.3314
53 -552.029446 0.367E-03 0.527658 0.189E-02 0.021218 0.784E-04 54.5602
55 -552.029535 0.361E-03 0.528184 0.188E-02 0.021234 0.765E-04 55.7358
58 -552.029558 0.363E-03 0.528224 0.188E-02 0.021241 0.776E-04 57.0479
63 -552.029626 0.343E-03 0.528420 0.181E-02 0.021261 0.728E-04 58.6422
67 -552.029563 0.338E-03 0.528179 0.178E-02 0.021246 0.714E-04 60.2660
71 -552.029636 0.324E-03 0.528446 0.171E-02 0.021264 0.689E-04 61.7972
76 -552.029721 0.313E-03 0.529005 0.165E-02 0.021275 0.667E-04 62.7991
78 -552.029747 0.306E-03 0.529187 0.162E-02 0.021278 0.650E-04 64.0024
79 -552.029762 0.302E-03 0.529252 0.160E-02 0.021282 0.643E-04 65.1887
83 -552.029558 0.297E-03 0.528086 0.157E-02 0.021246 0.634E-04 66.2819
87 -552.029625 0.291E-03 0.528465 0.153E-02 0.021258 0.624E-04 67.6308
92 -552.029589 0.279E-03 0.528144 0.148E-02 0.021254 0.589E-04 68.9491
96 -552.029671 0.272E-03 0.528480 0.146E-02 0.021273 0.573E-04 70.4606
101 -552.029595 0.267E-03 0.528130 0.142E-02 0.021256 0.562E-04 73.2916
112 -552.029616 0.251E-03 0.528202 0.136E-02 0.021260 0.520E-04 74.9949
118 -552.029602 0.238E-03 0.528236 0.129E-02 0.021253 0.495E-04 76.4309
119 -552.029602 0.236E-03 0.528270 0.128E-02 0.021252 0.491E-04 77.7163
124 -552.029548 0.231E-03 0.528048 0.125E-02 0.021238 0.481E-04 78.8829
131 -552.029589 0.225E-03 0.528149 0.122E-02 0.021249 0.467E-04 79.9059
136 -552.029590 0.221E-03 0.528059 0.120E-02 0.021254 0.458E-04 81.3689
143 -552.029652 0.217E-03 0.528267 0.116E-02 0.021270 0.455E-04 83.7082
148 -552.029626 0.211E-03 0.528101 0.113E-02 0.021265 0.442E-04 85.1189
153 -552.029661 0.207E-03 0.528310 0.111E-02 0.021272 0.436E-04 86.5048
156 -552.029643 0.205E-03 0.528228 0.109E-02 0.021268 0.429E-04 87.8756
157 -552.029632 0.203E-03 0.528169 0.108E-02 0.021266 0.427E-04 89.4529
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
2.125935629482224E-002
-------
.. >>>>> [ RES MEM : 3.149914 GB ] [ VIRT MEM : 14.561947 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 355.705773 s ] [ CPU TIME: 34881.095657 s ] <<<<< ..
* Number of generators 655358
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.110630 GB ] [ VIRT MEM : 14.519203 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 355.723918 s ] [ CPU TIME: 34881.113649 s ] <<<<< ..
* Number of selectors 655358
* pt2_n_tasks_max 66
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8563957819672143
Summary at N_det = 655360
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.92598107
# PT2 -0.10360215 0.00019488
# rPT2 -0.10144548 0.00019083
#
# E+PT2 -552.02958322 0.00019488
# E+rPT2 -552.02742656 0.00019083
# ============ =============================
N_det = 655360
N_states = 1
* State 1
< S^2 > = 4.988621151944745E-003
E = -551.925981074578
Variance = 0.527826573222038 +/- 1.048282230389636E-003
PT norm = 0.145805885665916 +/- 1.383316907332216E-004
PT2 = -0.103602147567055 +/- 1.948822587611905E-004
rPT2 = -0.101445481922367 +/- 1.908254328932003E-004
E+PT2 = -552.029583222145 +/- 1.948822587611905E-004
E+rPT2 = -552.027426556500 +/- 1.908254328932003E-004
-----
Energy components
=================
State 1
---------
Vnn = 202.700650649077
Ven = -1710.59206971239
Vee = 404.117638823483
Vecp = 0.000000000000000E+000
T = 551.847799165254
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1100 -552.05201070
-0.1217 -552.04773012
-0.1396 -552.04883020
-0.1688 -552.04921412
-0.2109 -552.04662538
-0.2585 -552.04586904
-0.3085 -552.04560246
=========== ===================
* Number of unique alpha determinants 101411
* Number of unique beta determinants 101418
.. >>>>> [ RES MEM : 3.209743 GB ] [ VIRT MEM : 14.651031 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 360.419197 s ] [ CPU TIME: 35333.206908 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) 2.368417453020811
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -551.9259810746 0.004989 0.240E-02
1 -551.9354155863 0.005351 0.255E-03
2 -551.9356234778 0.005475 0.185E-04
3 -551.9356629837 0.005600 0.149E-05
4 -551.9356669505 0.005645 0.211E-06
5 -551.9356674323 0.005655 0.284E-07
6 -551.9356674986 0.005661 0.375E-08
7 -551.9356675083 0.005664 0.561E-09
8 -551.9356675097 0.005665 0.779E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.664230 GB ] [ VIRT MEM : 16.647423 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 378.687543 s ] [ CPU TIME: 37488.795186 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.453259 GB ] [ VIRT MEM : 14.928661 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 378.777808 s ] [ CPU TIME: 37500.346299 s ] <<<<< ..
* Energy of state 1 -551.9356675097060
* S^2 of state 1 0.5665236091657498E-02
* Saved determinants 1310720
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 3.264450 GB ] [ VIRT MEM : 14.708630 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 387.699577 s ] [ CPU TIME: 37665.569806 s ] <<<<< ..
* Number of generators 1310720
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.119305 GB ] [ VIRT MEM : 14.543613 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 388.112842 s ] [ CPU TIME: 37718.464639 s ] <<<<< ..
* Number of selectors 1310720
* pt2_n_tasks_max 132
* PT2 Energy denominator -551.9356675097060
.. >>>>> [ RES MEM : 3.312061 GB ] [ VIRT MEM : 14.754787 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 388.484744 s ] [ CPU TIME: 37766.065189 s ] <<<<< ..
* Number of generators 1310720
* Number of comb teeth 100
.. >>>>> [ RES MEM : 3.321880 GB ] [ VIRT MEM : 14.765533 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 388.506047 s ] [ CPU TIME: 37768.791964 s ] <<<<< ..
* Number of selectors 1310720
* pt2_n_tasks_max 132
* Number of tasks 1550026
* Number of fragmented tasks 16719
* Number of threads for PT2 128
* Memory (Gb) 25.16010352373123
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -552.029906 0.100E-02 0.492666 0.542E-02 0.018754 0.195E-03 41.6845
4 -552.031007 0.136E-02 0.497967 0.673E-02 0.018998 0.296E-03 54.2683
5 -552.031836 0.136E-02 0.502283 0.679E-02 0.019157 0.286E-03 62.1385
6 -552.031483 0.116E-02 0.501955 0.547E-02 0.019029 0.266E-03 73.3410
7 -552.031720 0.999E-03 0.501620 0.453E-02 0.019144 0.255E-03 81.1131
8 -552.031517 0.885E-03 0.500072 0.422E-02 0.019118 0.221E-03 90.4033
9 -552.031066 0.889E-03 0.498133 0.407E-02 0.019019 0.220E-03 101.5432
11 -552.030539 0.863E-03 0.496284 0.429E-02 0.018890 0.201E-03 105.4153
12 -552.030686 0.800E-03 0.497144 0.400E-02 0.018913 0.185E-03 111.9684
13 -552.030925 0.776E-03 0.497799 0.376E-02 0.018983 0.181E-03 116.9892
14 -552.031044 0.727E-03 0.498846 0.363E-02 0.018999 0.168E-03 123.8128
15 -552.031189 0.695E-03 0.499399 0.345E-02 0.019037 0.162E-03 129.7436
16 -552.031011 0.674E-03 0.498739 0.330E-02 0.018992 0.158E-03 131.4025
17 -552.031200 0.661E-03 0.499701 0.324E-02 0.019030 0.153E-03 132.5844
18 -552.031255 0.625E-03 0.499682 0.306E-02 0.019050 0.146E-03 139.0040
19 -552.030891 0.658E-03 0.497524 0.333E-02 0.018990 0.147E-03 146.4161
20 -552.031304 0.751E-03 0.499864 0.395E-02 0.019062 0.157E-03 154.5444
22 -552.031103 0.696E-03 0.499062 0.366E-02 0.019009 0.147E-03 161.2888
23 -552.031163 0.673E-03 0.499228 0.353E-02 0.019027 0.143E-03 162.2913
24 -552.030865 0.711E-03 0.497581 0.377E-02 0.018974 0.147E-03 166.8183
25 -552.030883 0.682E-03 0.497902 0.363E-02 0.018967 0.141E-03 170.4975
27 -552.031433 0.739E-03 0.500728 0.391E-02 0.019079 0.152E-03 178.4061
28 -552.031542 0.721E-03 0.500978 0.377E-02 0.019114 0.151E-03 185.0954
29 -552.031417 0.703E-03 0.500098 0.372E-02 0.019100 0.145E-03 193.1120
30 -552.031281 0.692E-03 0.499317 0.367E-02 0.019077 0.142E-03 198.5544
31 -552.031170 0.679E-03 0.498754 0.360E-02 0.019053 0.139E-03 201.6430
32 -552.031039 0.670E-03 0.498181 0.353E-02 0.019023 0.138E-03 209.1514
33 -552.031073 0.652E-03 0.498058 0.343E-02 0.019043 0.135E-03 210.2853
34 -552.031019 0.635E-03 0.497773 0.334E-02 0.019031 0.132E-03 217.3285
35 -552.030991 0.617E-03 0.497506 0.326E-02 0.019032 0.128E-03 221.6648
36 -552.030931 0.599E-03 0.497390 0.314E-02 0.019013 0.125E-03 223.5027
37 -552.030856 0.588E-03 0.496932 0.309E-02 0.019000 0.122E-03 225.4358
38 -552.030711 0.590E-03 0.496007 0.315E-02 0.018979 0.121E-03 226.6496
40 -552.030659 0.561E-03 0.495557 0.299E-02 0.018977 0.115E-03 231.9584
41 -552.030722 0.551E-03 0.495864 0.293E-02 0.018991 0.113E-03 235.6177
42 -552.030692 0.547E-03 0.495575 0.292E-02 0.018991 0.112E-03 242.3807
43 -552.030595 0.543E-03 0.494932 0.292E-02 0.018977 0.110E-03 248.1169
44 -552.030615 0.531E-03 0.494802 0.286E-02 0.018989 0.108E-03 249.3599
45 -552.030594 0.521E-03 0.494830 0.280E-02 0.018979 0.106E-03 252.6045
46 -552.030622 0.510E-03 0.495098 0.275E-02 0.018979 0.104E-03 254.8250
47 -552.030640 0.495E-03 0.495230 0.265E-02 0.018980 0.102E-03 256.8273
48 -552.030551 0.492E-03 0.494684 0.265E-02 0.018966 0.101E-03 261.2372
50 -552.030478 0.484E-03 0.494296 0.260E-02 0.018952 0.988E-04 265.1370
51 -552.030420 0.478E-03 0.493947 0.258E-02 0.018942 0.974E-04 268.8700
52 -552.030355 0.473E-03 0.493782 0.253E-02 0.018923 0.975E-04 270.8373
53 -552.030338 0.468E-03 0.493886 0.249E-02 0.018911 0.967E-04 272.1730
54 -552.030307 0.461E-03 0.493811 0.245E-02 0.018901 0.954E-04 275.9464
56 -552.030278 0.458E-03 0.493833 0.244E-02 0.018889 0.946E-04 279.4529
58 -552.030240 0.449E-03 0.493740 0.240E-02 0.018879 0.924E-04 281.3693
60 -552.030181 0.436E-03 0.493411 0.233E-02 0.018868 0.896E-04 282.6496
61 -552.030121 0.433E-03 0.493193 0.230E-02 0.018852 0.895E-04 284.1217
62 -552.030182 0.431E-03 0.493427 0.228E-02 0.018868 0.894E-04 287.0677
63 -552.030211 0.416E-03 0.493400 0.220E-02 0.018880 0.866E-04 289.8629
65 -552.030217 0.416E-03 0.493260 0.224E-02 0.018887 0.855E-04 291.0792
67 -552.030170 0.406E-03 0.493067 0.218E-02 0.018875 0.834E-04 293.3922
68 -552.030190 0.400E-03 0.493291 0.216E-02 0.018875 0.822E-04 294.9236
69 -552.030199 0.384E-03 0.493309 0.206E-02 0.018879 0.792E-04 297.1269
70 -552.030206 0.379E-03 0.493374 0.204E-02 0.018880 0.781E-04 299.9616
71 -552.030218 0.374E-03 0.493419 0.201E-02 0.018883 0.770E-04 301.3943
73 -552.030119 0.373E-03 0.492995 0.200E-02 0.018860 0.769E-04 303.2229
74 -552.030079 0.370E-03 0.492856 0.198E-02 0.018849 0.766E-04 307.5963
76 -552.030051 0.361E-03 0.492777 0.193E-02 0.018841 0.749E-04 309.9599
77 -552.030067 0.354E-03 0.492885 0.188E-02 0.018843 0.738E-04 311.2849
79 -552.030102 0.347E-03 0.493212 0.185E-02 0.018844 0.720E-04 313.3351
80 -552.030173 0.350E-03 0.493515 0.186E-02 0.018860 0.728E-04 315.3772
81 -552.030124 0.349E-03 0.493301 0.185E-02 0.018848 0.728E-04 317.2734
82 -552.030107 0.345E-03 0.493232 0.182E-02 0.018844 0.720E-04 319.8418
84 -552.030157 0.337E-03 0.493460 0.178E-02 0.018856 0.707E-04 323.4638
86 -552.030112 0.331E-03 0.493341 0.174E-02 0.018843 0.697E-04 326.1276
87 -552.030154 0.330E-03 0.493503 0.173E-02 0.018853 0.697E-04 328.5765
90 -552.030174 0.320E-03 0.493638 0.168E-02 0.018856 0.677E-04 330.1430
91 -552.030202 0.318E-03 0.493768 0.167E-02 0.018862 0.672E-04 334.3416
92 -552.030216 0.315E-03 0.493751 0.165E-02 0.018868 0.668E-04 336.3570
94 -552.030315 0.314E-03 0.494221 0.164E-02 0.018888 0.662E-04 337.4509
95 -552.030261 0.315E-03 0.493898 0.166E-02 0.018879 0.661E-04 338.7124
96 -552.030222 0.314E-03 0.493663 0.166E-02 0.018872 0.658E-04 340.7246
97 -552.030264 0.314E-03 0.493885 0.165E-02 0.018880 0.656E-04 342.5055
99 -552.030234 0.308E-03 0.493801 0.162E-02 0.018873 0.646E-04 344.0590
101 -552.030228 0.300E-03 0.493808 0.157E-02 0.018870 0.629E-04 345.8805
103 -552.030198 0.296E-03 0.493646 0.154E-02 0.018864 0.620E-04 348.0384
104 -552.030251 0.297E-03 0.493987 0.157E-02 0.018873 0.620E-04 351.1717
109 -552.030269 0.292E-03 0.493974 0.154E-02 0.018880 0.607E-04 353.4155
111 -552.030257 0.289E-03 0.493880 0.153E-02 0.018879 0.598E-04 355.8871
113 -552.030259 0.284E-03 0.493893 0.150E-02 0.018879 0.588E-04 358.2699
114 -552.030305 0.285E-03 0.494117 0.150E-02 0.018889 0.591E-04 360.0625
115 -552.030321 0.283E-03 0.494209 0.149E-02 0.018892 0.587E-04 361.1982
117 -552.030309 0.279E-03 0.494212 0.147E-02 0.018887 0.579E-04 362.3256
119 -552.030313 0.275E-03 0.494237 0.145E-02 0.018888 0.571E-04 363.6199
121 -552.030329 0.274E-03 0.494284 0.144E-02 0.018892 0.567E-04 365.4202
122 -552.030354 0.277E-03 0.494332 0.145E-02 0.018900 0.575E-04 367.8632
123 -552.030359 0.274E-03 0.494320 0.144E-02 0.018903 0.571E-04 368.9139
125 -552.030338 0.273E-03 0.494169 0.144E-02 0.018900 0.566E-04 371.2061
126 -552.030333 0.271E-03 0.494094 0.143E-02 0.018901 0.561E-04 374.1264
128 -552.030397 0.270E-03 0.494340 0.141E-02 0.018916 0.564E-04 375.9540
129 -552.030441 0.272E-03 0.494602 0.143E-02 0.018924 0.565E-04 377.1486
132 -552.030382 0.272E-03 0.494239 0.143E-02 0.018915 0.560E-04 378.9882
134 -552.030409 0.269E-03 0.494315 0.141E-02 0.018922 0.555E-04 381.0549
136 -552.030421 0.265E-03 0.494473 0.140E-02 0.018922 0.547E-04 384.6412
138 -552.030411 0.262E-03 0.494449 0.138E-02 0.018919 0.541E-04 385.8934
141 -552.030408 0.254E-03 0.494601 0.134E-02 0.018911 0.526E-04 386.9237
142 -552.030416 0.252E-03 0.494673 0.133E-02 0.018912 0.522E-04 388.7004
144 -552.030496 0.257E-03 0.495101 0.137E-02 0.018928 0.529E-04 391.9714
147 -552.030519 0.253E-03 0.495167 0.134E-02 0.018935 0.518E-04 395.6771
149 -552.030523 0.251E-03 0.495217 0.133E-02 0.018935 0.515E-04 398.2955
152 -552.030466 0.252E-03 0.494900 0.133E-02 0.018924 0.517E-04 400.7586
154 -552.030437 0.252E-03 0.494743 0.134E-02 0.018919 0.511E-04 403.7860
156 -552.030450 0.249E-03 0.494820 0.132E-02 0.018921 0.508E-04 406.1129
158 -552.030420 0.247E-03 0.494691 0.131E-02 0.018914 0.504E-04 408.9107
160 -552.030394 0.245E-03 0.494620 0.130E-02 0.018907 0.501E-04 410.0031
161 -552.030401 0.243E-03 0.494604 0.129E-02 0.018910 0.499E-04 411.8157
165 -552.030415 0.236E-03 0.494705 0.123E-02 0.018911 0.487E-04 415.1163
168 -552.030408 0.234E-03 0.494672 0.123E-02 0.018910 0.483E-04 417.4704
169 -552.030392 0.233E-03 0.494604 0.123E-02 0.018907 0.482E-04 419.1179
171 -552.030389 0.232E-03 0.494566 0.122E-02 0.018907 0.479E-04 421.0116
172 -552.030395 0.231E-03 0.494573 0.121E-02 0.018909 0.476E-04 424.3697
174 -552.030413 0.230E-03 0.494649 0.121E-02 0.018913 0.471E-04 426.2358
175 -552.030408 0.228E-03 0.494632 0.120E-02 0.018912 0.468E-04 427.5248
180 -552.030438 0.227E-03 0.494714 0.120E-02 0.018920 0.465E-04 428.7693
181 -552.030433 0.229E-03 0.494623 0.120E-02 0.018921 0.469E-04 430.7943
182 -552.030430 0.228E-03 0.494607 0.120E-02 0.018921 0.467E-04 432.7503
186 -552.030435 0.225E-03 0.494602 0.118E-02 0.018922 0.461E-04 434.2171
187 -552.030440 0.224E-03 0.494639 0.118E-02 0.018923 0.459E-04 438.1396
191 -552.030454 0.218E-03 0.494678 0.114E-02 0.018927 0.446E-04 439.1785
192 -552.030451 0.216E-03 0.494699 0.114E-02 0.018925 0.444E-04 441.4190
196 -552.030448 0.216E-03 0.494735 0.114E-02 0.018923 0.441E-04 443.1760
198 -552.030456 0.214E-03 0.494763 0.113E-02 0.018925 0.438E-04 445.9288
200 -552.030478 0.214E-03 0.494916 0.113E-02 0.018928 0.437E-04 447.2818
203 -552.030567 0.218E-03 0.495349 0.115E-02 0.018946 0.444E-04 448.7567
205 -552.030604 0.220E-03 0.495487 0.116E-02 0.018956 0.451E-04 450.4519
209 -552.030587 0.222E-03 0.495331 0.116E-02 0.018955 0.456E-04 452.0124
210 -552.030594 0.221E-03 0.495355 0.116E-02 0.018956 0.454E-04 453.5217
212 -552.030632 0.220E-03 0.495548 0.115E-02 0.018964 0.453E-04 455.2050
215 -552.030577 0.215E-03 0.495260 0.112E-02 0.018954 0.443E-04 456.6531
216 -552.030608 0.216E-03 0.495399 0.112E-02 0.018961 0.446E-04 458.1143
218 -552.030585 0.215E-03 0.495282 0.112E-02 0.018956 0.444E-04 460.2803
220 -552.030572 0.213E-03 0.495210 0.111E-02 0.018954 0.440E-04 461.3678
221 -552.030561 0.212E-03 0.495174 0.110E-02 0.018950 0.439E-04 462.6667
222 -552.030547 0.212E-03 0.495090 0.110E-02 0.018948 0.438E-04 463.8419
226 -552.030575 0.209E-03 0.495253 0.109E-02 0.018954 0.432E-04 466.1526
228 -552.030550 0.210E-03 0.495135 0.109E-02 0.018948 0.432E-04 467.1821
229 -552.030542 0.209E-03 0.495093 0.109E-02 0.018947 0.431E-04 471.0883
232 -552.030549 0.208E-03 0.495161 0.109E-02 0.018947 0.427E-04 472.8755
234 -552.030538 0.206E-03 0.495091 0.108E-02 0.018946 0.424E-04 474.1021
239 -552.030534 0.206E-03 0.495053 0.107E-02 0.018945 0.425E-04 475.2398
240 -552.030538 0.205E-03 0.495114 0.107E-02 0.018945 0.422E-04 477.2651
243 -552.030585 0.205E-03 0.495347 0.107E-02 0.018954 0.422E-04 478.4407
244 -552.030586 0.205E-03 0.495353 0.107E-02 0.018955 0.420E-04 480.3370
248 -552.030563 0.202E-03 0.495228 0.105E-02 0.018950 0.415E-04 482.2507
251 -552.030592 0.200E-03 0.495365 0.104E-02 0.018956 0.412E-04 486.1095
257 -552.030558 0.197E-03 0.495075 0.102E-02 0.018954 0.407E-04 489.0009
260 -552.030546 0.196E-03 0.495022 0.102E-02 0.018951 0.405E-04 492.0748
263 -552.030531 0.194E-03 0.494950 0.101E-02 0.018948 0.401E-04 493.8346
266 -552.030542 0.193E-03 0.494990 0.999E-03 0.018951 0.399E-04 496.7141
267 -552.030532 0.193E-03 0.494941 0.997E-03 0.018948 0.398E-04 498.0706
270 -552.030560 0.193E-03 0.495116 0.100E-02 0.018953 0.399E-04 499.2590
272 -552.030545 0.192E-03 0.495040 0.995E-03 0.018950 0.396E-04 502.5441
277 -552.030541 0.190E-03 0.495014 0.985E-03 0.018950 0.392E-04 504.5687
279 -552.030547 0.189E-03 0.495049 0.981E-03 0.018951 0.390E-04 506.2713
280 -552.030561 0.189E-03 0.495118 0.980E-03 0.018954 0.390E-04 509.3937
289 -552.030538 0.187E-03 0.494953 0.972E-03 0.018951 0.383E-04 510.6554
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.895409895407441E-002
-------
.. >>>>> [ RES MEM : 3.810345 GB ] [ VIRT MEM : 15.359989 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 905.854023 s ] [ CPU TIME: 103277.579722 s ] <<<<< ..
* Number of generators 1310720
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.810345 GB ] [ VIRT MEM : 15.359989 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 905.879610 s ] [ CPU TIME: 103280.853647 s ] <<<<< ..
* Number of selectors 1310720
* pt2_n_tasks_max 132
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8684304683030859
Summary at N_det = 1310720
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.93566751
# PT2 -0.09488847 0.00018702
# rPT2 -0.09312340 0.00018354
#
# E+PT2 -552.03055598 0.00018702
# E+rPT2 -552.02879091 0.00018354
# ============ =============================
N_det = 1310720
N_states = 1
* State 1
< S^2 > = 5.665236091657498E-003
E = -551.935667509706
Variance = 0.495058423298523 +/- 9.741760193008629E-004
PT norm = 0.137673886245992 +/- 1.392829085754956E-004
PT2 = -9.488846620827385E-002 +/- 1.870197583545370E-004
rPT2 = -9.312339614284293E-002 +/- 1.835409058626950E-004
E+PT2 = -552.030555975914 +/- 1.870197583545370E-004
E+rPT2 = -552.028790905849 +/- 1.835409058626950E-004
-----
Energy components
=================
State 1
---------
Vnn = 202.700650649077
Ven = -1710.59815396343
Vee = 404.095665084264
Vecp = 0.000000000000000E+000
T = 551.866170720387
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1014 -552.04405785
-0.1100 -552.04788065
-0.1217 -552.04709510
-0.1396 -552.04817597
-0.1688 -552.04876677
-0.2109 -552.04675445
-0.2585 -552.04606544
=========== ===================
* Number of unique alpha determinants 162125
* Number of unique beta determinants 162128
.. >>>>> [ RES MEM : 3.259380 GB ] [ VIRT MEM : 15.110638 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 914.732650 s ] [ CPU TIME: 104206.402857 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) 4.523017738014460
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -551.9356675097 0.005665 0.229E-02
1 -551.9450697058 0.005984 0.252E-03
2 -551.9452636449 0.006033 0.139E-04
3 -551.9452963117 0.006091 0.122E-05
4 -551.9452995206 0.006110 0.186E-06
5 -551.9452999612 0.006110 0.245E-07
6 -551.9453000207 0.006111 0.329E-08
7 -551.9453000291 0.006111 0.457E-09
8 -551.9453000303 0.006111 0.760E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 5.787476 GB ] [ VIRT MEM : 18.657288 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 957.008771 s ] [ CPU TIME: 108843.136657 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.287430 GB ] [ VIRT MEM : 15.133835 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 957.205565 s ] [ CPU TIME: 108861.392504 s ] <<<<< ..
* Energy of state 1 -551.9453000302908
* S^2 of state 1 0.6111383410162024E-02
* Saved determinants 2621440
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 3.270203 GB ] [ VIRT MEM : 15.133835 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 972.297306 s ] [ CPU TIME: 109121.805909 s ] <<<<< ..
* Number of generators 2621433
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.330517 GB ] [ VIRT MEM : 15.176804 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 973.124092 s ] [ CPU TIME: 109209.364353 s ] <<<<< ..
* Number of selectors 2621433
* pt2_n_tasks_max 263
* PT2 Energy denominator -551.9453000302908
.. >>>>> [ RES MEM : 3.664795 GB ] [ VIRT MEM : 15.526417 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 973.831018 s ] [ CPU TIME: 109299.844373 s ] <<<<< ..
* Number of generators 2621433
* Number of comb teeth 100
.. >>>>> [ RES MEM : 3.665520 GB ] [ VIRT MEM : 15.526417 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 973.866036 s ] [ CPU TIME: 109304.327123 s ] <<<<< ..
* Number of selectors 2621433
* pt2_n_tasks_max 263
* Number of tasks 3023142
* Number of fragmented tasks 17197
* Number of threads for PT2 128
* Memory (Gb) 48.16815612431616
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -552.031852 0.538E-02 0.464949 0.262E-01 0.016773 0.112E-02 133.8699
4 -552.031520 0.362E-02 0.461648 0.180E-01 0.016773 0.740E-03 166.3165
5 -552.031861 0.275E-02 0.464698 0.139E-01 0.016789 0.560E-03 197.1946
6 -552.030786 0.248E-02 0.458553 0.129E-01 0.016591 0.496E-03 225.2167
7 -552.033127 0.321E-02 0.470300 0.163E-01 0.017065 0.647E-03 253.1153
8 -552.032901 0.277E-02 0.468710 0.142E-01 0.017037 0.555E-03 283.3504
9 -552.032440 0.248E-02 0.466547 0.127E-01 0.016937 0.498E-03 312.4497
10 -552.032186 0.222E-02 0.465388 0.114E-01 0.016879 0.448E-03 316.7904
11 -552.033595 0.247E-02 0.472961 0.129E-01 0.017147 0.489E-03 326.2615
12 -552.033130 0.230E-02 0.470122 0.121E-01 0.017071 0.452E-03 349.5716
13 -552.032709 0.216E-02 0.467757 0.113E-01 0.016990 0.425E-03 360.2896
14 -552.032796 0.200E-02 0.467755 0.105E-01 0.017019 0.394E-03 378.3365
15 -552.032757 0.186E-02 0.467318 0.974E-02 0.017020 0.366E-03 398.3469
16 -552.032876 0.174E-02 0.468345 0.908E-02 0.017029 0.343E-03 401.6249
17 -552.032722 0.164E-02 0.467502 0.856E-02 0.017001 0.324E-03 405.0030
18 -552.033275 0.164E-02 0.470690 0.869E-02 0.017101 0.321E-03 423.8547
19 -552.033051 0.157E-02 0.469572 0.831E-02 0.017055 0.308E-03 451.4871
20 -552.033180 0.150E-02 0.470371 0.792E-02 0.017074 0.293E-03 473.9695
21 -552.033298 0.143E-02 0.471321 0.759E-02 0.017084 0.278E-03 477.0523
22 -552.033215 0.136E-02 0.470437 0.729E-02 0.017083 0.265E-03 484.1546
23 -552.033145 0.130E-02 0.469866 0.698E-02 0.017075 0.252E-03 493.1754
24 -552.033418 0.127E-02 0.471163 0.680E-02 0.017134 0.249E-03 505.8644
25 -552.033241 0.123E-02 0.470360 0.657E-02 0.017095 0.242E-03 514.5502
26 -552.033091 0.120E-02 0.469684 0.640E-02 0.017061 0.235E-03 518.8624
27 -552.032956 0.116E-02 0.469019 0.619E-02 0.017032 0.228E-03 541.6478
28 -552.032957 0.112E-02 0.468810 0.597E-02 0.017040 0.220E-03 562.2525
29 -552.032832 0.109E-02 0.468211 0.579E-02 0.017015 0.214E-03 580.0491
30 -552.032841 0.105E-02 0.468240 0.559E-02 0.017017 0.206E-03 602.2667
31 -552.032978 0.102E-02 0.468812 0.542E-02 0.017049 0.200E-03 604.2699
32 -552.032994 0.986E-03 0.468954 0.525E-02 0.017050 0.193E-03 622.7158
33 -552.033190 0.976E-03 0.469903 0.517E-02 0.017090 0.192E-03 629.2849
34 -552.032983 0.961E-03 0.468564 0.512E-02 0.017059 0.188E-03 650.3681
35 -552.032927 0.934E-03 0.468060 0.500E-02 0.017055 0.183E-03 660.2289
36 -552.032872 0.909E-03 0.467515 0.486E-02 0.017054 0.178E-03 665.8928
37 -552.032786 0.888E-03 0.467103 0.475E-02 0.017034 0.174E-03 674.8034
38 -552.032688 0.870E-03 0.466667 0.464E-02 0.017013 0.171E-03 679.4057
39 -552.032598 0.852E-03 0.466154 0.455E-02 0.016996 0.167E-03 683.8229
40 -552.032466 0.841E-03 0.465349 0.450E-02 0.016976 0.164E-03 690.1049
41 -552.032422 0.817E-03 0.465150 0.436E-02 0.016966 0.160E-03 708.0838
42 -552.032315 0.804E-03 0.464590 0.429E-02 0.016944 0.158E-03 724.7739
43 -552.032169 0.799E-03 0.463742 0.428E-02 0.016919 0.156E-03 745.5640
45 -552.032219 0.771E-03 0.463951 0.414E-02 0.016931 0.151E-03 751.8558
46 -552.032279 0.757E-03 0.464281 0.406E-02 0.016942 0.148E-03 756.4474
47 -552.032234 0.742E-03 0.464072 0.398E-02 0.016933 0.145E-03 773.7414
48 -552.032168 0.731E-03 0.463634 0.392E-02 0.016924 0.143E-03 776.5436
49 -552.032114 0.718E-03 0.463365 0.385E-02 0.016913 0.140E-03 782.8840
50 -552.032213 0.711E-03 0.463968 0.382E-02 0.016929 0.138E-03 791.4723
51 -552.032219 0.696E-03 0.464107 0.374E-02 0.016925 0.135E-03 800.7876
52 -552.032190 0.683E-03 0.463964 0.367E-02 0.016920 0.133E-03 808.2026
53 -552.032221 0.670E-03 0.464050 0.360E-02 0.016928 0.131E-03 812.5653
54 -552.032207 0.665E-03 0.463910 0.357E-02 0.016927 0.129E-03 822.4945
55 -552.032265 0.655E-03 0.464305 0.353E-02 0.016934 0.127E-03 826.2485
56 -552.032320 0.646E-03 0.464561 0.348E-02 0.016947 0.125E-03 829.4929
58 -552.032300 0.628E-03 0.464416 0.339E-02 0.016944 0.122E-03 839.0946
59 -552.032255 0.619E-03 0.464270 0.333E-02 0.016932 0.120E-03 841.6418
60 -552.032238 0.606E-03 0.464206 0.326E-02 0.016928 0.118E-03 846.3955
61 -552.032159 0.602E-03 0.463932 0.322E-02 0.016907 0.118E-03 851.0336
62 -552.032201 0.593E-03 0.464090 0.317E-02 0.016918 0.117E-03 857.3235
63 -552.032209 0.584E-03 0.464065 0.312E-02 0.016921 0.115E-03 863.2198
64 -552.032111 0.583E-03 0.463493 0.312E-02 0.016904 0.114E-03 866.3673
65 -552.032222 0.585E-03 0.464097 0.313E-02 0.016925 0.114E-03 867.5869
66 -552.032156 0.579E-03 0.463688 0.311E-02 0.016915 0.113E-03 870.3475
67 -552.032136 0.571E-03 0.463670 0.306E-02 0.016909 0.112E-03 875.0689
68 -552.032138 0.563E-03 0.463724 0.303E-02 0.016906 0.110E-03 880.3294
69 -552.032072 0.559E-03 0.463390 0.300E-02 0.016893 0.109E-03 884.1644
70 -552.032120 0.553E-03 0.463641 0.297E-02 0.016901 0.108E-03 886.6687
71 -552.032139 0.545E-03 0.463744 0.293E-02 0.016905 0.106E-03 894.1166
73 -552.032162 0.536E-03 0.463814 0.288E-02 0.016911 0.104E-03 900.7734
74 -552.032212 0.531E-03 0.464149 0.286E-02 0.016919 0.103E-03 907.1764
75 -552.032247 0.525E-03 0.464434 0.283E-02 0.016923 0.102E-03 910.6055
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445 -552.032230 0.177E-03 0.464523 0.946E-03 0.016916 0.349E-04 1669.5139
450 -552.032211 0.176E-03 0.464400 0.940E-03 0.016913 0.346E-04 1671.5615
453 -552.032201 0.173E-03 0.464354 0.928E-03 0.016911 0.342E-04 1673.9749
454 -552.032210 0.173E-03 0.464395 0.927E-03 0.016913 0.342E-04 1678.9107
456 -552.032201 0.173E-03 0.464344 0.924E-03 0.016911 0.341E-04 1680.6369
462 -552.032211 0.171E-03 0.464410 0.914E-03 0.016913 0.338E-04 1681.6785
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.691024725959613E-002
-------
.. >>>>> [ RES MEM : 4.439430 GB ] [ VIRT MEM : 16.100883 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2667.950728 s ] [ CPU TIME: 324564.707048 s ] <<<<< ..
* Number of generators 2621433
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.478390 GB ] [ VIRT MEM : 16.143860 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2668.015923 s ] [ CPU TIME: 324573.050880 s ] <<<<< ..
* Number of selectors 2621433
* pt2_n_tasks_max 263
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8796003977072523
Summary at N_det = 2621440
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.94530003
# PT2 -0.08689883 0.00016978
# rPT2 -0.08545378 0.00016696
#
# E+PT2 -552.03219886 0.00016978
# E+rPT2 -552.03075381 0.00016696
# ============ =============================
N_det = 2621440
N_states = 1
* State 1
< S^2 > = 6.111383410162024E-003
E = -551.945300030291
Variance = 0.464341572808072 +/- 9.079441462267621E-004
PT norm = 0.130039406564303 +/- 1.290015527717121E-004
PT2 = -8.689882678322197E-002 +/- 1.697793862660068E-004
rPT2 = -8.545378219700298E-002 +/- 1.669561170452692E-004
E+PT2 = -552.032198857074 +/- 1.697793862660068E-004
E+rPT2 = -552.030753812488 +/- 1.669561170452692E-004
-----
Energy components
=================
State 1
---------
Vnn = 202.700650649077
Ven = -1710.60389800933
Vee = 404.073811353449
Vecp = 0.000000000000000E+000
T = 551.884135976513
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0931 -552.05262425
-0.1014 -552.04835280
-0.1100 -552.04896217
-0.1217 -552.04802886
-0.1396 -552.04848180
-0.1688 -552.04884228
-0.2109 -552.04709503
=========== ===================
* Number of unique alpha determinants 261731
* Number of unique beta determinants 261809
.. >>>>> [ RES MEM : 5.265778 GB ] [ VIRT MEM : 17.632030 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2686.439166 s ] [ CPU TIME: 326424.084708 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 5242880
* Number of threads for diagonalization 128
* Memory(Gb) 8.718111731112003
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -551.9453000303 0.006111 0.225E-02
1 -551.9550160744 0.006569 0.169E-03
2 -551.9551819244 0.006376 0.109E-04
3 -551.9552081425 0.006366 0.152E-05
4 -551.9552119737 0.006351 0.242E-06
5 -551.9552125694 0.006337 0.348E-07
6 -551.9552126565 0.006332 0.635E-08
7 -551.9552126729 0.006330 0.119E-08
8 -551.9552126760 0.006329 0.239E-09
9 -551.9552126766 0.006329 0.430E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 9.904316 GB ] [ VIRT MEM : 24.031075 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2795.523383 s ] [ CPU TIME: 338228.510694 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.669895 GB ] [ VIRT MEM : 16.984184 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2795.966286 s ] [ CPU TIME: 338244.456898 s ] <<<<< ..
* Energy of state 1 -551.9552126766235
* S^2 of state 1 0.6328544669895229E-02
* Saved determinants 5242880
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 4.653870 GB ] [ VIRT MEM : 16.984184 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2822.430369 s ] [ CPU TIME: 338564.869925 s ] <<<<< ..
* Number of generators 5242875
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.768097 GB ] [ VIRT MEM : 17.104321 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2823.810672 s ] [ CPU TIME: 338688.554928 s ] <<<<< ..
* Number of selectors 5242875
* pt2_n_tasks_max 525
* PT2 Energy denominator -551.9552126766235
.. >>>>> [ RES MEM : 5.434406 GB ] [ VIRT MEM : 17.822903 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2825.647478 s ] [ CPU TIME: 338916.798572 s ] <<<<< ..
* Number of generators 5242875
* Number of comb teeth 100
.. >>>>> [ RES MEM : 5.436039 GB ] [ VIRT MEM : 17.822903 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2825.717028 s ] [ CPU TIME: 338919.677141 s ] <<<<< ..
* Number of selectors 5242875
* pt2_n_tasks_max 525
* Number of tasks 5901008
* Number of fragmented tasks 17591
* Number of threads for PT2 128
* Memory (Gb) 48.47137125302106
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -552.033743 0.240E-02 0.426551 0.154E-01 0.015013 0.380E-03 319.6686
4 -552.035375 0.241E-02 0.436857 0.154E-01 0.015265 0.375E-03 398.0762
5 -552.034401 0.209E-02 0.431902 0.128E-01 0.015067 0.352E-03 471.5124
6 -552.035228 0.190E-02 0.437041 0.116E-01 0.015199 0.318E-03 543.7638
7 -552.035361 0.160E-02 0.438139 0.976E-02 0.015213 0.266E-03 601.6013
8 -552.035028 0.142E-02 0.436662 0.855E-02 0.015136 0.243E-03 672.8622
9 -552.034440 0.139E-02 0.433445 0.829E-02 0.015025 0.242E-03 743.7443
10 -552.034200 0.127E-02 0.432364 0.747E-02 0.014977 0.222E-03 760.7000
11 -552.034340 0.115E-02 0.433922 0.693E-02 0.014979 0.199E-03 781.1368
12 -552.034314 0.105E-02 0.433516 0.633E-02 0.014981 0.181E-03 828.1232
13 -552.034162 0.973E-03 0.432835 0.585E-02 0.014949 0.170E-03 851.3152
14 -552.033860 0.952E-03 0.431300 0.563E-02 0.014887 0.170E-03 895.7577
15 -552.034149 0.932E-03 0.432684 0.542E-02 0.014949 0.170E-03 931.1024
16 -552.033655 0.101E-02 0.429978 0.576E-02 0.014858 0.184E-03 933.0902
17 -552.033584 0.946E-03 0.429361 0.544E-02 0.014851 0.173E-03 946.7343
18 -552.033608 0.893E-03 0.429448 0.514E-02 0.014856 0.163E-03 996.8716
19 -552.033582 0.844E-03 0.429370 0.486E-02 0.014847 0.154E-03 1044.7907
20 -552.033391 0.824E-03 0.428419 0.471E-02 0.014808 0.151E-03 1110.2575
21 -552.033206 0.805E-03 0.427331 0.461E-02 0.014775 0.148E-03 1112.7157
22 -552.033126 0.767E-03 0.427194 0.435E-02 0.014751 0.142E-03 1133.7226
23 -552.033033 0.739E-03 0.426925 0.417E-02 0.014726 0.138E-03 1142.4754
24 -552.032888 0.722E-03 0.426190 0.405E-02 0.014695 0.136E-03 1171.6610
25 -552.033090 0.721E-03 0.427358 0.405E-02 0.014732 0.135E-03 1189.6795
26 -552.033009 0.697E-03 0.426965 0.391E-02 0.014715 0.131E-03 1198.6026
27 -552.033093 0.676E-03 0.427432 0.379E-02 0.014730 0.127E-03 1250.7611
28 -552.033046 0.653E-03 0.427307 0.365E-02 0.014717 0.123E-03 1299.7312
29 -552.032781 0.684E-03 0.425838 0.382E-02 0.014668 0.129E-03 1350.8426
30 -552.032871 0.667E-03 0.426320 0.372E-02 0.014684 0.125E-03 1394.3345
31 -552.033022 0.667E-03 0.427155 0.370E-02 0.014711 0.126E-03 1404.0347
32 -552.033128 0.654E-03 0.427632 0.362E-02 0.014735 0.124E-03 1453.1312
33 -552.033176 0.636E-03 0.427800 0.351E-02 0.014746 0.121E-03 1468.9336
34 -552.033362 0.637E-03 0.428868 0.351E-02 0.014780 0.121E-03 1518.8658
35 -552.033353 0.618E-03 0.428840 0.340E-02 0.014778 0.118E-03 1535.5290
36 -552.033669 0.679E-03 0.430531 0.370E-02 0.014837 0.130E-03 1552.3214
37 -552.033480 0.688E-03 0.429526 0.373E-02 0.014801 0.131E-03 1564.0022
38 -552.033500 0.670E-03 0.429481 0.363E-02 0.014811 0.128E-03 1574.7106
39 -552.033525 0.650E-03 0.429669 0.352E-02 0.014814 0.125E-03 1584.9510
40 -552.033505 0.634E-03 0.429609 0.343E-02 0.014808 0.122E-03 1598.6971
41 -552.033535 0.619E-03 0.429660 0.335E-02 0.014816 0.119E-03 1640.9979
42 -552.033527 0.604E-03 0.429673 0.326E-02 0.014814 0.116E-03 1672.0608
43 -552.033458 0.593E-03 0.429320 0.321E-02 0.014799 0.114E-03 1707.5228
44 -552.033390 0.583E-03 0.429073 0.314E-02 0.014783 0.113E-03 1718.6287
45 -552.033236 0.591E-03 0.428169 0.320E-02 0.014757 0.113E-03 1736.0791
46 -552.033246 0.583E-03 0.428192 0.316E-02 0.014759 0.112E-03 1740.5131
47 -552.033425 0.598E-03 0.429166 0.324E-02 0.014794 0.115E-03 1783.6396
48 -552.033310 0.591E-03 0.428380 0.322E-02 0.014778 0.113E-03 1797.5080
49 -552.033390 0.585E-03 0.428769 0.318E-02 0.014796 0.112E-03 1808.2296
50 -552.033347 0.575E-03 0.428516 0.313E-02 0.014788 0.110E-03 1824.5486
51 -552.033446 0.572E-03 0.428968 0.310E-02 0.014811 0.110E-03 1837.0193
52 -552.033365 0.568E-03 0.428549 0.307E-02 0.014794 0.110E-03 1857.7265
53 -552.033468 0.566E-03 0.429149 0.307E-02 0.014813 0.109E-03 1864.0038
54 -552.033594 0.570E-03 0.429844 0.309E-02 0.014836 0.110E-03 1888.4317
55 -552.033627 0.562E-03 0.430053 0.304E-02 0.014841 0.108E-03 1910.6307
56 -552.033544 0.558E-03 0.429558 0.303E-02 0.014827 0.107E-03 1916.8922
58 -552.033441 0.545E-03 0.429134 0.295E-02 0.014802 0.105E-03 1933.9248
59 -552.033414 0.536E-03 0.428890 0.291E-02 0.014800 0.103E-03 1937.4925
60 -552.033421 0.527E-03 0.428928 0.286E-02 0.014801 0.102E-03 1956.3563
61 -552.033437 0.516E-03 0.429004 0.279E-02 0.014804 0.997E-04 1959.9007
62 -552.033542 0.519E-03 0.429670 0.283E-02 0.014822 0.997E-04 1971.6319
63 -552.033611 0.515E-03 0.430105 0.282E-02 0.014834 0.988E-04 1992.2873
64 -552.033542 0.512E-03 0.429782 0.279E-02 0.014819 0.984E-04 1999.7992
65 -552.033612 0.508E-03 0.430239 0.279E-02 0.014829 0.974E-04 2000.9206
66 -552.033554 0.504E-03 0.429925 0.276E-02 0.014818 0.966E-04 2006.4776
67 -552.033591 0.498E-03 0.430012 0.272E-02 0.014829 0.958E-04 2017.5498
68 -552.033562 0.494E-03 0.429774 0.271E-02 0.014826 0.948E-04 2028.5929
69 -552.033576 0.487E-03 0.429855 0.267E-02 0.014829 0.935E-04 2039.1960
70 -552.033568 0.480E-03 0.429773 0.263E-02 0.014829 0.922E-04 2041.7960
71 -552.033508 0.477E-03 0.429455 0.261E-02 0.014817 0.916E-04 2063.4602
73 -552.033636 0.476E-03 0.430042 0.259E-02 0.014844 0.922E-04 2071.2504
74 -552.033581 0.473E-03 0.429769 0.257E-02 0.014833 0.916E-04 2097.9905
75 -552.033609 0.467E-03 0.429913 0.254E-02 0.014838 0.905E-04 2099.4806
76 -552.033643 0.462E-03 0.430134 0.251E-02 0.014843 0.895E-04 2111.9417
77 -552.033613 0.459E-03 0.430036 0.248E-02 0.014836 0.893E-04 2129.5762
78 -552.033584 0.454E-03 0.429812 0.246E-02 0.014833 0.883E-04 2142.7555
79 -552.033544 0.450E-03 0.429513 0.245E-02 0.014827 0.873E-04 2148.1331
80 -552.033528 0.445E-03 0.429436 0.242E-02 0.014824 0.863E-04 2172.5502
81 -552.033493 0.441E-03 0.429266 0.239E-02 0.014817 0.854E-04 2175.7610
82 -552.033439 0.439E-03 0.429001 0.238E-02 0.014806 0.851E-04 2193.4763
83 -552.033385 0.437E-03 0.428688 0.237E-02 0.014796 0.847E-04 2197.7292
84 -552.033461 0.438E-03 0.429057 0.237E-02 0.014813 0.853E-04 2206.2743
85 -552.033525 0.434E-03 0.429462 0.234E-02 0.014823 0.847E-04 2219.6309
86 -552.033549 0.429E-03 0.429525 0.232E-02 0.014829 0.839E-04 2234.7362
87 -552.033536 0.424E-03 0.429503 0.229E-02 0.014825 0.831E-04 2251.1859
88 -552.033503 0.421E-03 0.429275 0.227E-02 0.014821 0.823E-04 2255.3363
89 -552.033557 0.420E-03 0.429575 0.227E-02 0.014831 0.820E-04 2262.5564
90 -552.033552 0.415E-03 0.429535 0.224E-02 0.014830 0.810E-04 2271.3871
91 -552.033510 0.413E-03 0.429306 0.223E-02 0.014822 0.806E-04 2299.4856
92 -552.033510 0.408E-03 0.429347 0.221E-02 0.014821 0.797E-04 2302.4201
93 -552.033493 0.406E-03 0.429207 0.220E-02 0.014819 0.792E-04 2315.2854
94 -552.033515 0.402E-03 0.429355 0.218E-02 0.014822 0.785E-04 2322.7144
95 -552.033456 0.402E-03 0.429075 0.218E-02 0.014810 0.787E-04 2329.9929
96 -552.033451 0.398E-03 0.429040 0.215E-02 0.014809 0.779E-04 2336.3508
97 -552.033441 0.394E-03 0.428941 0.213E-02 0.014809 0.771E-04 2354.7590
98 -552.033469 0.391E-03 0.429067 0.211E-02 0.014815 0.765E-04 2355.8268
99 -552.033489 0.388E-03 0.429182 0.210E-02 0.014819 0.758E-04 2361.8258
100 -552.033462 0.385E-03 0.429045 0.208E-02 0.014814 0.752E-04 2376.2272
102 -552.033427 0.380E-03 0.428862 0.205E-02 0.014807 0.743E-04 2383.9204
103 -552.033425 0.376E-03 0.428905 0.203E-02 0.014805 0.736E-04 2400.0091
104 -552.033422 0.373E-03 0.428962 0.201E-02 0.014802 0.729E-04 2411.1202
105 -552.033410 0.369E-03 0.428909 0.200E-02 0.014799 0.723E-04 2416.5052
107 -552.033552 0.379E-03 0.429573 0.203E-02 0.014829 0.745E-04 2429.8113
109 -552.033498 0.376E-03 0.429269 0.201E-02 0.014819 0.741E-04 2434.0280
110 -552.033538 0.375E-03 0.429513 0.200E-02 0.014826 0.738E-04 2443.7537
111 -552.033558 0.372E-03 0.429581 0.199E-02 0.014831 0.733E-04 2456.7751
113 -552.033599 0.368E-03 0.429814 0.197E-02 0.014838 0.724E-04 2465.5409
114 -552.033550 0.368E-03 0.429574 0.196E-02 0.014828 0.724E-04 2471.3861
115 -552.033530 0.365E-03 0.429473 0.195E-02 0.014824 0.719E-04 2483.8309
118 -552.033560 0.356E-03 0.429678 0.191E-02 0.014828 0.698E-04 2492.8796
120 -552.033580 0.359E-03 0.429807 0.193E-02 0.014831 0.705E-04 2509.3676
122 -552.033535 0.355E-03 0.429610 0.190E-02 0.014821 0.697E-04 2517.8904
123 -552.033636 0.366E-03 0.430130 0.195E-02 0.014841 0.720E-04 2524.7540
124 -552.033657 0.364E-03 0.430241 0.194E-02 0.014846 0.715E-04 2538.7550
125 -552.033659 0.361E-03 0.430269 0.193E-02 0.014845 0.709E-04 2551.8726
126 -552.033690 0.359E-03 0.430431 0.192E-02 0.014852 0.707E-04 2564.7846
128 -552.033680 0.353E-03 0.430441 0.189E-02 0.014848 0.693E-04 2574.0759
129 -552.033666 0.350E-03 0.430347 0.187E-02 0.014846 0.688E-04 2578.5351
131 -552.033779 0.355E-03 0.430964 0.190E-02 0.014867 0.695E-04 2591.0683
132 -552.033794 0.352E-03 0.431094 0.189E-02 0.014869 0.690E-04 2593.6613
134 -552.033792 0.346E-03 0.431145 0.186E-02 0.014866 0.676E-04 2602.1679
135 -552.033808 0.344E-03 0.431265 0.185E-02 0.014868 0.672E-04 2605.4252
136 -552.033840 0.343E-03 0.431489 0.185E-02 0.014873 0.668E-04 2619.8364
137 -552.033882 0.343E-03 0.431718 0.185E-02 0.014881 0.669E-04 2630.8687
138 -552.033865 0.341E-03 0.431592 0.184E-02 0.014879 0.664E-04 2632.7251
140 -552.033912 0.341E-03 0.431833 0.184E-02 0.014887 0.664E-04 2636.0209
141 -552.033894 0.339E-03 0.431726 0.183E-02 0.014884 0.660E-04 2648.7405
142 -552.033871 0.337E-03 0.431607 0.182E-02 0.014880 0.657E-04 2658.2280
143 -552.033832 0.337E-03 0.431330 0.182E-02 0.014875 0.656E-04 2660.1320
144 -552.033821 0.335E-03 0.431297 0.181E-02 0.014872 0.652E-04 2673.2607
145 -552.033849 0.334E-03 0.431480 0.181E-02 0.014876 0.648E-04 2675.1490
146 -552.033834 0.332E-03 0.431410 0.180E-02 0.014873 0.645E-04 2685.6079
147 -552.033807 0.331E-03 0.431276 0.179E-02 0.014868 0.643E-04 2687.0508
148 -552.033831 0.329E-03 0.431411 0.178E-02 0.014872 0.640E-04 2700.6448
149 -552.033815 0.327E-03 0.431349 0.177E-02 0.014868 0.637E-04 2711.1195
150 -552.033778 0.327E-03 0.431143 0.177E-02 0.014861 0.636E-04 2712.8934
151 -552.033766 0.325E-03 0.431076 0.176E-02 0.014858 0.632E-04 2714.9268
152 -552.033756 0.326E-03 0.431089 0.176E-02 0.014853 0.634E-04 2728.8416
153 -552.033795 0.326E-03 0.431292 0.176E-02 0.014861 0.634E-04 2740.4037
154 -552.033776 0.324E-03 0.431186 0.176E-02 0.014858 0.631E-04 2742.0837
155 -552.033767 0.322E-03 0.431133 0.175E-02 0.014856 0.627E-04 2756.0262
156 -552.033773 0.320E-03 0.431179 0.174E-02 0.014857 0.623E-04 2766.9945
157 -552.033797 0.319E-03 0.431236 0.173E-02 0.014864 0.623E-04 2769.5724
158 -552.033800 0.317E-03 0.431230 0.171E-02 0.014865 0.619E-04 2780.2546
159 -552.033812 0.316E-03 0.431239 0.170E-02 0.014869 0.617E-04 2783.8703
160 -552.033837 0.315E-03 0.431359 0.170E-02 0.014874 0.615E-04 2796.2913
163 -552.033772 0.312E-03 0.430934 0.168E-02 0.014865 0.609E-04 2811.5110
165 -552.033787 0.312E-03 0.430985 0.169E-02 0.014868 0.609E-04 2824.0401
168 -552.033849 0.312E-03 0.431313 0.169E-02 0.014880 0.608E-04 2835.4603
169 -552.033837 0.310E-03 0.431235 0.168E-02 0.014878 0.605E-04 2838.8926
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488 -552.033726 0.181E-03 0.430218 0.988E-03 0.014871 0.349E-04 4134.3813
489 -552.033720 0.181E-03 0.430185 0.986E-03 0.014870 0.349E-04 4138.9288
492 -552.033725 0.180E-03 0.430216 0.982E-03 0.014871 0.347E-04 4143.1736
493 -552.033739 0.180E-03 0.430302 0.984E-03 0.014873 0.348E-04 4154.8342
494 -552.033729 0.180E-03 0.430252 0.983E-03 0.014871 0.347E-04 4157.4744
495 -552.033726 0.180E-03 0.430223 0.982E-03 0.014871 0.347E-04 4161.6684
496 -552.033722 0.179E-03 0.430202 0.980E-03 0.014870 0.346E-04 4162.8810
497 -552.033719 0.179E-03 0.430200 0.978E-03 0.014869 0.346E-04 4166.3810
502 -552.033769 0.179E-03 0.430445 0.978E-03 0.014880 0.345E-04 4167.6749
505 -552.033770 0.178E-03 0.430450 0.973E-03 0.014880 0.343E-04 4184.0801
511 -552.033769 0.176E-03 0.430420 0.964E-03 0.014881 0.340E-04 4191.0788
513 -552.033783 0.176E-03 0.430512 0.962E-03 0.014883 0.339E-04 4194.5069
520 -552.033760 0.174E-03 0.430395 0.954E-03 0.014878 0.336E-04 4208.4660
521 -552.033757 0.174E-03 0.430389 0.952E-03 0.014877 0.335E-04 4209.7726
522 -552.033750 0.174E-03 0.430357 0.951E-03 0.014876 0.335E-04 4211.0210
523 -552.033751 0.173E-03 0.430371 0.949E-03 0.014876 0.334E-04 4212.1346
525 -552.033763 0.173E-03 0.430443 0.947E-03 0.014878 0.334E-04 4216.7507
526 -552.033773 0.173E-03 0.430477 0.946E-03 0.014880 0.334E-04 4218.5142
528 -552.033750 0.173E-03 0.430357 0.946E-03 0.014876 0.334E-04 4222.6168
532 -552.033755 0.172E-03 0.430385 0.940E-03 0.014877 0.332E-04 4237.7645
534 -552.033774 0.172E-03 0.430476 0.941E-03 0.014881 0.332E-04 4239.0822
535 -552.033774 0.172E-03 0.430468 0.939E-03 0.014881 0.332E-04 4243.6912
536 -552.033768 0.172E-03 0.430434 0.938E-03 0.014880 0.331E-04 4245.9294
538 -552.033759 0.171E-03 0.430387 0.936E-03 0.014878 0.330E-04 4249.1527
541 -552.033733 0.170E-03 0.430288 0.933E-03 0.014872 0.328E-04 4254.9172
544 -552.033746 0.170E-03 0.430374 0.929E-03 0.014874 0.327E-04 4266.6184
545 -552.033737 0.170E-03 0.430314 0.929E-03 0.014872 0.327E-04 4271.6074
546 -552.033735 0.169E-03 0.430318 0.928E-03 0.014872 0.326E-04 4273.0296
548 -552.033737 0.169E-03 0.430312 0.925E-03 0.014873 0.325E-04 4278.3189
553 -552.033727 0.167E-03 0.430277 0.917E-03 0.014870 0.322E-04 4281.0308
554 -552.033716 0.167E-03 0.430214 0.918E-03 0.014868 0.322E-04 4291.5531
555 -552.033718 0.167E-03 0.430218 0.916E-03 0.014869 0.322E-04 4294.4694
556 -552.033729 0.167E-03 0.430272 0.916E-03 0.014871 0.322E-04 4299.2862
557 -552.033714 0.168E-03 0.430184 0.919E-03 0.014868 0.323E-04 4304.4988
558 -552.033711 0.167E-03 0.430165 0.917E-03 0.014868 0.322E-04 4305.9123
560 -552.033698 0.167E-03 0.430097 0.916E-03 0.014865 0.322E-04 4307.1206
562 -552.033693 0.167E-03 0.430085 0.913E-03 0.014864 0.321E-04 4310.4894
563 -552.033686 0.166E-03 0.430049 0.912E-03 0.014863 0.321E-04 4322.4235
564 -552.033692 0.166E-03 0.430081 0.911E-03 0.014864 0.320E-04 4327.2142
565 -552.033696 0.166E-03 0.430099 0.909E-03 0.014865 0.320E-04 4328.2754
566 -552.033697 0.166E-03 0.430106 0.908E-03 0.014865 0.319E-04 4332.1595
567 -552.033704 0.166E-03 0.430128 0.907E-03 0.014866 0.319E-04 4333.6622
568 -552.033705 0.165E-03 0.430125 0.905E-03 0.014867 0.318E-04 4336.0847
570 -552.033698 0.165E-03 0.430093 0.903E-03 0.014866 0.318E-04 4348.9914
571 -552.033698 0.165E-03 0.430102 0.902E-03 0.014865 0.317E-04 4350.2753
573 -552.033700 0.164E-03 0.430128 0.902E-03 0.014865 0.316E-04 4356.4957
576 -552.033699 0.164E-03 0.430145 0.903E-03 0.014864 0.316E-04 4360.9632
579 -552.033686 0.164E-03 0.430033 0.897E-03 0.014863 0.315E-04 4362.3625
580 -552.033684 0.163E-03 0.430024 0.896E-03 0.014862 0.314E-04 4372.3394
582 -552.033672 0.163E-03 0.429972 0.894E-03 0.014860 0.314E-04 4375.3586
583 -552.033667 0.163E-03 0.429954 0.892E-03 0.014859 0.313E-04 4380.5452
584 -552.033667 0.163E-03 0.429953 0.891E-03 0.014859 0.313E-04 4383.5403
585 -552.033660 0.162E-03 0.429912 0.890E-03 0.014858 0.312E-04 4388.1106
589 -552.033672 0.161E-03 0.429991 0.886E-03 0.014859 0.310E-04 4392.7713
590 -552.033680 0.161E-03 0.430033 0.886E-03 0.014861 0.310E-04 4399.7509
592 -552.033683 0.161E-03 0.430048 0.883E-03 0.014862 0.309E-04 4404.2828
593 -552.033686 0.161E-03 0.430066 0.881E-03 0.014862 0.309E-04 4408.8888
594 -552.033682 0.160E-03 0.430044 0.880E-03 0.014861 0.308E-04 4411.5494
595 -552.033677 0.160E-03 0.430023 0.879E-03 0.014860 0.308E-04 4416.4475
600 -552.033674 0.160E-03 0.430012 0.877E-03 0.014860 0.308E-04 4417.7370
602 -552.033664 0.160E-03 0.429955 0.875E-03 0.014858 0.307E-04 4433.8466
606 -552.033656 0.159E-03 0.429912 0.871E-03 0.014856 0.305E-04 4436.9790
607 -552.033660 0.159E-03 0.429923 0.869E-03 0.014857 0.305E-04 4438.2440
608 -552.033676 0.159E-03 0.430006 0.872E-03 0.014860 0.306E-04 4444.1576
612 -552.033689 0.159E-03 0.430084 0.870E-03 0.014863 0.305E-04 4457.4336
614 -552.033696 0.159E-03 0.430111 0.870E-03 0.014864 0.305E-04 4459.8149
616 -552.033695 0.159E-03 0.430102 0.870E-03 0.014864 0.305E-04 4463.4985
617 -552.033695 0.158E-03 0.430096 0.869E-03 0.014864 0.305E-04 4465.0711
619 -552.033699 0.158E-03 0.430124 0.867E-03 0.014865 0.304E-04 4471.8398
624 -552.033704 0.157E-03 0.430135 0.863E-03 0.014866 0.303E-04 4482.1171
625 -552.033695 0.157E-03 0.430078 0.863E-03 0.014865 0.303E-04 4489.4264
627 -552.033692 0.157E-03 0.430067 0.861E-03 0.014864 0.302E-04 4493.0554
630 -552.033675 0.157E-03 0.429981 0.859E-03 0.014861 0.302E-04 4501.1876
631 -552.033684 0.157E-03 0.430026 0.858E-03 0.014862 0.302E-04 4510.9385
638 -552.033660 0.155E-03 0.429895 0.852E-03 0.014858 0.299E-04 4513.9171
642 -552.033664 0.155E-03 0.429924 0.848E-03 0.014858 0.298E-04 4515.2547
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.485839974670192E-002
-------
.. >>>>> [ RES MEM : 10.576309 GB ] [ VIRT MEM : 22.714008 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7362.750966 s ] [ CPU TIME: 915641.514783 s ] <<<<< ..
* Number of generators 5242875
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 10.576309 GB ] [ VIRT MEM : 22.714008 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7362.848518 s ] [ CPU TIME: 915641.612191 s ] <<<<< ..
* Number of selectors 5242875
* pt2_n_tasks_max 525
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8913546743859440
Summary at N_det = 5242880
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.95521268
# PT2 -0.07845113 0.00015464
# rPT2 -0.07730254 0.00015238
#
# E+PT2 -552.03366380 0.00015464
# E+rPT2 -552.03251521 0.00015238
# ============ =============================
N_det = 5242880
N_states = 1
* State 1
< S^2 > = 6.328544669895229E-003
E = -551.955212676624
Variance = 0.429924281950309 +/- 8.479954910278979E-004
PT norm = 0.121895035775465 +/- 1.220791129546660E-004
PT2 = -7.845112816214067E-002 +/- 1.546448404325989E-004
rPT2 = -7.730253617817151E-002 +/- 1.523807069746840E-004
E+PT2 = -552.033663804786 +/- 1.546448404325989E-004
E+rPT2 = -552.032515212802 +/- 1.523807069746840E-004
-----
Energy components
=================
State 1
---------
Vnn = 202.700650649077
Ven = -1710.61185920314
Vee = 404.052948116621
Vecp = 0.000000000000000E+000
T = 551.903047760814
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0855 -552.04921949
-0.0931 -552.05074786
-0.1014 -552.04906481
-0.1100 -552.04922863
-0.1217 -552.04849700
-0.1396 -552.04868440
-0.1688 -552.04890614
=========== ===================
* Number of unique alpha determinants 429912
* Number of unique beta determinants 429826
.. >>>>> [ RES MEM : 7.025280 GB ] [ VIRT MEM : 19.880962 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7419.872540 s ] [ CPU TIME: 921530.918330 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) 16.94422328844666
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -551.9552126766 0.006329 0.223E-02
1 -551.9652555363 0.006466 0.182E-03
2 -551.9654271131 0.006353 0.111E-04
3 -551.9654536041 0.006355 0.152E-05
4 -551.9654576129 0.006354 0.277E-06
5 -551.9654582960 0.006341 0.424E-07
6 -551.9654584083 0.006334 0.847E-08
7 -551.9654584308 0.006332 0.198E-08
8 -551.9654584357 0.006331 0.409E-09
9 -551.9654584368 0.006331 0.784E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 17.435024 GB ] [ VIRT MEM : 33.888783 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7791.819088 s ] [ CPU TIME: 962013.860326 s ] <<<<< ..
.. >>>>> [ RES MEM : 6.888092 GB ] [ VIRT MEM : 19.709076 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7792.815113 s ] [ CPU TIME: 962017.951572 s ] <<<<< ..
* Energy of state 1 -551.9654584367794
* S^2 of state 1 0.6330644983834054E-02
* Saved determinants 10485760
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 6.878540 GB ] [ VIRT MEM : 19.709076 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7847.048420 s ] [ CPU TIME: 962638.164407 s ] <<<<< ..
* Number of generators 10485751
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 6.672451 GB ] [ VIRT MEM : 18.806744 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7850.284671 s ] [ CPU TIME: 962826.410268 s ] <<<<< ..
* Number of selectors 10485751
* pt2_n_tasks_max 950
* PT2 Energy denominator -551.9654584367794
.. >>>>> [ RES MEM : 8.323761 GB ] [ VIRT MEM : 20.580200 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7855.833903 s ] [ CPU TIME: 963421.245198 s ] <<<<< ..
* Number of generators 10485751
* Number of comb teeth 100
.. >>>>> [ RES MEM : 8.323761 GB ] [ VIRT MEM : 20.580200 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7856.061069 s ] [ CPU TIME: 963421.472196 s ] <<<<< ..
* Number of selectors 10485751
* pt2_n_tasks_max 950
* Number of tasks 11536055
* Number of fragmented tasks 17976
* Number of threads for PT2 128
* Memory (Gb) 49.07123578999192
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -552.034956 0.878E-03 0.388909 0.644E-02 0.012865 0.123E-03 704.5462
4 -552.035684 0.998E-03 0.392101 0.555E-02 0.013025 0.198E-03 866.1974
5 -552.035736 0.757E-03 0.393314 0.437E-02 0.012995 0.154E-03 1030.8900
6 -552.035351 0.733E-03 0.391537 0.396E-02 0.012911 0.154E-03 1188.2667
7 -552.035986 0.904E-03 0.396217 0.591E-02 0.012993 0.154E-03 1316.6869
8 -552.035541 0.911E-03 0.393241 0.599E-02 0.012929 0.149E-03 1467.4636
9 -552.035325 0.835E-03 0.392531 0.533E-02 0.012872 0.144E-03 1618.0925
10 -552.035880 0.938E-03 0.395123 0.545E-02 0.012998 0.182E-03 1654.2355
11 -552.036172 0.898E-03 0.396255 0.505E-02 0.013066 0.179E-03 1688.6774
12 -552.036097 0.821E-03 0.395400 0.469E-02 0.013069 0.163E-03 1787.8466
13 -552.036130 0.755E-03 0.395510 0.430E-02 0.013078 0.150E-03 1843.3127
14 -552.036226 0.707E-03 0.396523 0.415E-02 0.013080 0.138E-03 1945.0271
15 -552.036206 0.658E-03 0.396194 0.387E-02 0.013082 0.128E-03 2028.0433
16 -552.036418 0.651E-03 0.397660 0.391E-02 0.013113 0.124E-03 2035.4310
17 -552.036820 0.735E-03 0.400250 0.452E-02 0.013176 0.133E-03 2064.3238
18 -552.037217 0.801E-03 0.402367 0.477E-02 0.013254 0.148E-03 2158.6550
19 -552.036999 0.789E-03 0.401712 0.456E-02 0.013197 0.151E-03 2278.7124
20 -552.036610 0.846E-03 0.399845 0.472E-02 0.013117 0.165E-03 2402.1693
21 -552.036316 0.857E-03 0.398478 0.469E-02 0.013055 0.169E-03 2424.5307
22 -552.036166 0.830E-03 0.397722 0.454E-02 0.013024 0.163E-03 2467.1713
23 -552.035896 0.839E-03 0.396184 0.460E-02 0.012976 0.163E-03 2492.7017
24 -552.035623 0.849E-03 0.394607 0.469E-02 0.012927 0.164E-03 2566.7114
25 -552.035488 0.825E-03 0.394048 0.453E-02 0.012899 0.160E-03 2611.0745
26 -552.035791 0.849E-03 0.395622 0.463E-02 0.012958 0.165E-03 2634.9403
27 -552.035598 0.839E-03 0.394330 0.464E-02 0.012928 0.161E-03 2741.1973
28 -552.035433 0.826E-03 0.393375 0.457E-02 0.012898 0.158E-03 2845.1310
29 -552.035273 0.813E-03 0.392286 0.455E-02 0.012875 0.154E-03 2943.3640
30 -552.035080 0.809E-03 0.391205 0.452E-02 0.012840 0.153E-03 3035.5806
31 -552.035042 0.781E-03 0.391036 0.436E-02 0.012832 0.148E-03 3068.9100
32 -552.034999 0.757E-03 0.390785 0.423E-02 0.012825 0.144E-03 3155.5907
33 -552.034911 0.739E-03 0.390219 0.414E-02 0.012810 0.140E-03 3202.3903
34 -552.035039 0.732E-03 0.390998 0.412E-02 0.012830 0.138E-03 3304.9733
35 -552.035140 0.718E-03 0.391662 0.405E-02 0.012848 0.135E-03 3354.7495
36 -552.035247 0.706E-03 0.392332 0.400E-02 0.012864 0.132E-03 3386.4024
37 -552.035194 0.688E-03 0.391862 0.392E-02 0.012860 0.128E-03 3418.6576
38 -552.035248 0.672E-03 0.392058 0.382E-02 0.012873 0.125E-03 3434.6507
39 -552.035402 0.673E-03 0.392901 0.382E-02 0.012902 0.126E-03 3462.7083
40 -552.035480 0.660E-03 0.393254 0.373E-02 0.012920 0.124E-03 3507.6268
41 -552.035610 0.657E-03 0.394023 0.372E-02 0.012942 0.123E-03 3580.9067
42 -552.035621 0.641E-03 0.394186 0.363E-02 0.012942 0.120E-03 3657.1335
43 -552.035875 0.677E-03 0.395484 0.377E-02 0.012995 0.129E-03 3746.1603
44 -552.035878 0.661E-03 0.395466 0.368E-02 0.012996 0.126E-03 3768.4835
45 -552.035792 0.652E-03 0.395142 0.361E-02 0.012976 0.125E-03 3809.7571
46 -552.035763 0.637E-03 0.395058 0.353E-02 0.012970 0.122E-03 3828.1492
47 -552.035568 0.654E-03 0.394001 0.362E-02 0.012933 0.125E-03 3907.3268
48 -552.035673 0.649E-03 0.394432 0.357E-02 0.012957 0.124E-03 3947.6042
49 -552.035746 0.640E-03 0.394792 0.350E-02 0.012971 0.123E-03 3977.1575
50 -552.035680 0.631E-03 0.394414 0.345E-02 0.012959 0.121E-03 4013.4508
51 -552.035617 0.621E-03 0.394024 0.341E-02 0.012948 0.119E-03 4042.5252
52 -552.035624 0.609E-03 0.394030 0.334E-02 0.012951 0.117E-03 4080.6689
53 -552.035642 0.599E-03 0.394166 0.328E-02 0.012953 0.115E-03 4102.1392
54 -552.035659 0.588E-03 0.394436 0.323E-02 0.012951 0.113E-03 4133.4925
55 -552.035684 0.577E-03 0.394586 0.317E-02 0.012955 0.111E-03 4165.2169
56 -552.035706 0.567E-03 0.394740 0.312E-02 0.012958 0.109E-03 4190.3892
58 -552.035625 0.551E-03 0.394274 0.303E-02 0.012943 0.105E-03 4225.3209
59 -552.035647 0.542E-03 0.394323 0.298E-02 0.012950 0.104E-03 4232.0442
60 -552.035593 0.535E-03 0.394147 0.294E-02 0.012936 0.103E-03 4254.1201
61 -552.035562 0.527E-03 0.394005 0.289E-02 0.012930 0.102E-03 4284.3719
62 -552.035541 0.519E-03 0.393891 0.285E-02 0.012925 0.999E-04 4310.6271
63 -552.035551 0.511E-03 0.393892 0.280E-02 0.012929 0.984E-04 4350.3075
64 -552.035612 0.506E-03 0.394185 0.276E-02 0.012942 0.977E-04 4366.5575
65 -552.035651 0.499E-03 0.394252 0.272E-02 0.012953 0.969E-04 4383.0610
66 -552.035666 0.492E-03 0.394304 0.268E-02 0.012957 0.955E-04 4387.6912
67 -552.035743 0.490E-03 0.394688 0.267E-02 0.012973 0.953E-04 4420.9867
68 -552.035693 0.486E-03 0.394532 0.263E-02 0.012960 0.948E-04 4431.6845
69 -552.035633 0.482E-03 0.394202 0.262E-02 0.012949 0.941E-04 4462.5301
70 -552.035507 0.488E-03 0.393473 0.264E-02 0.012926 0.951E-04 4478.2570
71 -552.035578 0.486E-03 0.393949 0.265E-02 0.012937 0.943E-04 4517.5965
72 -552.035514 0.484E-03 0.393548 0.264E-02 0.012927 0.936E-04 4520.6950
73 -552.035599 0.485E-03 0.393952 0.264E-02 0.012945 0.941E-04 4546.7917
74 -552.035627 0.480E-03 0.394172 0.262E-02 0.012948 0.930E-04 4588.8073
75 -552.035691 0.478E-03 0.394504 0.261E-02 0.012960 0.926E-04 4607.1036
76 -552.035696 0.472E-03 0.394495 0.257E-02 0.012962 0.914E-04 4630.4068
77 -552.035718 0.466E-03 0.394672 0.255E-02 0.012964 0.902E-04 4666.7134
78 -552.035742 0.461E-03 0.394816 0.252E-02 0.012969 0.892E-04 4696.9181
79 -552.035672 0.460E-03 0.394502 0.251E-02 0.012953 0.893E-04 4707.1511
80 -552.035609 0.459E-03 0.394230 0.249E-02 0.012940 0.893E-04 4749.8636
81 -552.035618 0.453E-03 0.394246 0.246E-02 0.012943 0.882E-04 4771.8197
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643 -552.035194 0.166E-03 0.392507 0.924E-03 0.012844 0.312E-04 10136.0409
645 -552.035188 0.166E-03 0.392469 0.922E-03 0.012843 0.312E-04 10149.1911
646 -552.035186 0.165E-03 0.392466 0.921E-03 0.012842 0.311E-04 10155.4000
647 -552.035186 0.165E-03 0.392466 0.919E-03 0.012842 0.311E-04 10159.2618
649 -552.035175 0.165E-03 0.392401 0.918E-03 0.012840 0.310E-04 10163.4029
653 -552.035173 0.164E-03 0.392394 0.913E-03 0.012839 0.309E-04 10175.0212
656 -552.035164 0.163E-03 0.392356 0.910E-03 0.012838 0.308E-04 10183.1650
658 -552.035160 0.163E-03 0.392329 0.910E-03 0.012837 0.308E-04 10196.1001
659 -552.035160 0.163E-03 0.392330 0.908E-03 0.012837 0.307E-04 10198.6754
661 -552.035163 0.163E-03 0.392348 0.906E-03 0.012837 0.307E-04 10211.5827
664 -552.035171 0.162E-03 0.392411 0.903E-03 0.012838 0.305E-04 10223.0188
666 -552.035166 0.162E-03 0.392378 0.901E-03 0.012837 0.305E-04 10230.0914
669 -552.035167 0.161E-03 0.392363 0.900E-03 0.012838 0.304E-04 10245.8975
670 -552.035177 0.162E-03 0.392426 0.900E-03 0.012840 0.304E-04 10250.3566
672 -552.035177 0.161E-03 0.392418 0.898E-03 0.012840 0.303E-04 10259.2077
676 -552.035177 0.160E-03 0.392406 0.895E-03 0.012840 0.302E-04 10271.5285
678 -552.035171 0.160E-03 0.392374 0.893E-03 0.012839 0.301E-04 10282.5963
681 -552.035180 0.160E-03 0.392443 0.891E-03 0.012840 0.300E-04 10292.4887
682 -552.035172 0.160E-03 0.392396 0.891E-03 0.012839 0.300E-04 10303.6761
683 -552.035172 0.159E-03 0.392401 0.890E-03 0.012839 0.300E-04 10306.7871
684 -552.035175 0.159E-03 0.392421 0.888E-03 0.012839 0.299E-04 10319.6452
685 -552.035170 0.159E-03 0.392392 0.888E-03 0.012838 0.299E-04 10332.6773
688 -552.035167 0.159E-03 0.392389 0.886E-03 0.012837 0.298E-04 10336.4476
689 -552.035166 0.159E-03 0.392376 0.884E-03 0.012838 0.298E-04 10338.3061
690 -552.035170 0.158E-03 0.392403 0.884E-03 0.012838 0.297E-04 10344.7809
693 -552.035167 0.158E-03 0.392383 0.880E-03 0.012837 0.296E-04 10351.4475
694 -552.035165 0.157E-03 0.392374 0.879E-03 0.012837 0.296E-04 10353.2559
698 -552.035158 0.157E-03 0.392346 0.875E-03 0.012835 0.294E-04 10366.2894
700 -552.035166 0.156E-03 0.392383 0.873E-03 0.012837 0.294E-04 10380.0452
701 -552.035177 0.157E-03 0.392447 0.874E-03 0.012839 0.294E-04 10384.8326
704 -552.035171 0.156E-03 0.392419 0.870E-03 0.012838 0.293E-04 10392.4186
706 -552.035178 0.156E-03 0.392468 0.869E-03 0.012839 0.293E-04 10399.1276
707 -552.035172 0.156E-03 0.392446 0.868E-03 0.012838 0.292E-04 10400.7521
709 -552.035169 0.155E-03 0.392434 0.866E-03 0.012837 0.292E-04 10414.4793
711 -552.035172 0.155E-03 0.392447 0.864E-03 0.012837 0.291E-04 10431.1454
713 -552.035195 0.155E-03 0.392586 0.862E-03 0.012841 0.291E-04 10440.4746
714 -552.035191 0.154E-03 0.392570 0.861E-03 0.012841 0.290E-04 10442.2451
715 -552.035196 0.154E-03 0.392597 0.860E-03 0.012841 0.290E-04 10448.3420
718 -552.035195 0.154E-03 0.392577 0.858E-03 0.012841 0.290E-04 10461.9519
719 -552.035188 0.154E-03 0.392542 0.858E-03 0.012840 0.290E-04 10478.4464
723 -552.035182 0.154E-03 0.392495 0.856E-03 0.012839 0.289E-04 10484.1309
724 -552.035189 0.154E-03 0.392520 0.855E-03 0.012841 0.289E-04 10487.3011
725 -552.035185 0.153E-03 0.392491 0.854E-03 0.012840 0.289E-04 10496.4372
734 -552.035204 0.152E-03 0.392604 0.845E-03 0.012844 0.286E-04 10508.7259
735 -552.035197 0.152E-03 0.392566 0.845E-03 0.012842 0.286E-04 10529.3836
738 -552.035218 0.152E-03 0.392687 0.845E-03 0.012846 0.285E-04 10531.0760
739 -552.035213 0.152E-03 0.392657 0.844E-03 0.012845 0.285E-04 10535.9158
741 -552.035206 0.151E-03 0.392618 0.843E-03 0.012844 0.285E-04 10544.0783
742 -552.035212 0.151E-03 0.392653 0.842E-03 0.012845 0.284E-04 10555.4509
746 -552.035221 0.151E-03 0.392701 0.839E-03 0.012847 0.284E-04 10577.5993
747 -552.035230 0.151E-03 0.392749 0.840E-03 0.012849 0.284E-04 10591.1660
751 -552.035238 0.150E-03 0.392788 0.836E-03 0.012850 0.282E-04 10607.5728
759 -552.035229 0.149E-03 0.392743 0.829E-03 0.012849 0.280E-04 10608.8390
760 -552.035225 0.149E-03 0.392724 0.828E-03 0.012848 0.280E-04 10624.3257
761 -552.035219 0.149E-03 0.392693 0.828E-03 0.012847 0.280E-04 10630.0200
764 -552.035216 0.148E-03 0.392674 0.825E-03 0.012846 0.279E-04 10638.8620
768 -552.035212 0.148E-03 0.392664 0.824E-03 0.012845 0.278E-04 10654.9622
770 -552.035200 0.148E-03 0.392606 0.823E-03 0.012843 0.278E-04 10668.3153
772 -552.035189 0.148E-03 0.392537 0.822E-03 0.012841 0.278E-04 10677.0772
774 -552.035190 0.147E-03 0.392537 0.820E-03 0.012841 0.277E-04 10684.6584
779 -552.035175 0.147E-03 0.392468 0.818E-03 0.012838 0.276E-04 10702.6589
785 -552.035172 0.146E-03 0.392457 0.813E-03 0.012837 0.274E-04 10716.1290
786 -552.035168 0.146E-03 0.392432 0.812E-03 0.012836 0.274E-04 10732.6785
795 -552.035142 0.145E-03 0.392290 0.808E-03 0.012832 0.272E-04 10751.2808
797 -552.035157 0.145E-03 0.392371 0.810E-03 0.012834 0.273E-04 10763.5034
799 -552.035156 0.145E-03 0.392365 0.808E-03 0.012834 0.272E-04 10771.7757
800 -552.035150 0.145E-03 0.392337 0.807E-03 0.012833 0.272E-04 10781.8227
801 -552.035142 0.145E-03 0.392299 0.807E-03 0.012832 0.272E-04 10783.0907
804 -552.035149 0.145E-03 0.392321 0.808E-03 0.012833 0.273E-04 10798.8804
805 -552.035145 0.145E-03 0.392298 0.807E-03 0.012832 0.272E-04 10809.0461
806 -552.035140 0.145E-03 0.392279 0.806E-03 0.012831 0.272E-04 10812.8940
807 -552.035154 0.145E-03 0.392346 0.808E-03 0.012834 0.273E-04 10816.3936
808 -552.035160 0.145E-03 0.392368 0.807E-03 0.012836 0.273E-04 10822.0592
812 -552.035153 0.145E-03 0.392331 0.806E-03 0.012835 0.273E-04 10825.2489
814 -552.035145 0.145E-03 0.392290 0.804E-03 0.012833 0.273E-04 10831.0433
821 -552.035127 0.144E-03 0.392192 0.800E-03 0.012829 0.271E-04 10846.0180
824 -552.035120 0.144E-03 0.392151 0.797E-03 0.012828 0.270E-04 10856.8170
826 -552.035124 0.143E-03 0.392173 0.796E-03 0.012829 0.270E-04 10863.9114
828 -552.035124 0.143E-03 0.392167 0.796E-03 0.012829 0.270E-04 10872.6562
830 -552.035123 0.143E-03 0.392153 0.794E-03 0.012829 0.270E-04 10876.9998
831 -552.035132 0.143E-03 0.392204 0.794E-03 0.012831 0.270E-04 10879.1581
833 -552.035143 0.143E-03 0.392270 0.795E-03 0.012833 0.270E-04 10892.9042
835 -552.035149 0.143E-03 0.392306 0.794E-03 0.012834 0.270E-04 10910.8722
837 -552.035174 0.144E-03 0.392436 0.797E-03 0.012839 0.272E-04 10917.6827
839 -552.035167 0.144E-03 0.392403 0.796E-03 0.012837 0.271E-04 10919.3958
842 -552.035160 0.143E-03 0.392361 0.794E-03 0.012836 0.271E-04 10923.8508
843 -552.035152 0.143E-03 0.392324 0.794E-03 0.012834 0.271E-04 10926.4283
846 -552.035161 0.143E-03 0.392385 0.794E-03 0.012836 0.271E-04 10940.4864
850 -552.035152 0.143E-03 0.392335 0.791E-03 0.012834 0.270E-04 10950.0558
851 -552.035152 0.143E-03 0.392334 0.790E-03 0.012834 0.269E-04 10961.1319
856 -552.035167 0.142E-03 0.392401 0.787E-03 0.012837 0.269E-04 10966.1516
857 -552.035160 0.142E-03 0.392357 0.787E-03 0.012836 0.269E-04 10971.4768
866 -552.035180 0.141E-03 0.392438 0.782E-03 0.012841 0.267E-04 10988.2240
869 -552.035186 0.141E-03 0.392477 0.780E-03 0.012842 0.267E-04 10997.2183
870 -552.035180 0.141E-03 0.392444 0.780E-03 0.012840 0.267E-04 11001.7959
872 -552.035171 0.141E-03 0.392392 0.779E-03 0.012839 0.266E-04 11019.6802
881 -552.035175 0.140E-03 0.392409 0.773E-03 0.012840 0.264E-04 11036.5656
883 -552.035172 0.140E-03 0.392384 0.773E-03 0.012839 0.264E-04 11045.4653
884 -552.035172 0.140E-03 0.392384 0.772E-03 0.012839 0.264E-04 11053.1279
885 -552.035172 0.139E-03 0.392384 0.771E-03 0.012839 0.264E-04 11056.9222
886 -552.035177 0.139E-03 0.392422 0.768E-03 0.012840 0.263E-04 11079.3265
894 -552.035195 0.139E-03 0.392506 0.766E-03 0.012844 0.263E-04 11081.0463
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.284430514791828E-002
-------
.. >>>>> [ RES MEM : 13.609352 GB ] [ VIRT MEM : 26.345402 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18975.639297 s ] [ CPU TIME: 2374760.298433 s ] <<<<< ..
* Number of generators 10485751
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.609352 GB ] [ VIRT MEM : 26.345402 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18975.881498 s ] [ CPU TIME: 2374760.540467 s ] <<<<< ..
* Number of selectors 10485751
* pt2_n_tasks_max 950
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9034710628954424
Summary at N_det = 10485760
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.96545844
# PT2 -0.06973956 0.00013868
# rPT2 -0.06885517 0.00013692
#
# E+PT2 -552.03519800 0.00013868
# E+rPT2 -552.03431360 0.00013692
# ============ =============================
N_det = 10485760
N_states = 1
* State 1
< S^2 > = 6.330644983834054E-003
E = -551.965458436779
Variance = 0.392526287769709 +/- 7.655297021365201E-004
PT norm = 0.113332718788169 +/- 1.159645350131830E-004
PT2 = -6.973956471907224E-002 +/- 1.386788005086235E-004
rPT2 = -6.885516793115334E-002 +/- 1.369201562409639E-004
E+PT2 = -552.035198001498 +/- 1.386788005086235E-004
E+rPT2 = -552.034313604711 +/- 1.369201562409639E-004
-----
Energy components
=================
State 1
---------
Vnn = 202.700650649077
Ven = -1710.62293177519
Vee = 404.033492782524
Vecp = 0.000000000000000E+000
T = 551.923329906809
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0773 -552.04897244
-0.0855 -552.04908419
-0.0931 -552.04995741
-0.1014 -552.04916397
-0.1100 -552.04924739
-0.1217 -552.04872233
-0.1396 -552.04880040
=========== ===================
* Number of unique alpha determinants 716932
* Number of unique beta determinants 716736
.. >>>>> [ RES MEM : 12.213730 GB ] [ VIRT MEM : 26.264034 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19163.877277 s ] [ CPU TIME: 2393745.848146 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) 33.13827233389020
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -551.9654584368 0.006331 0.218E-02
1 -551.9756895314 0.006115 0.183E-03
2 -551.9758645636 0.006093 0.114E-04
3 -551.9758916718 0.006104 0.144E-05
4 -551.9758957115 0.006113 0.295E-06
5 -551.9758964672 0.006104 0.467E-07
6 -551.9758965972 0.006098 0.942E-08
7 -551.9758966233 0.006097 0.188E-08
8 -551.9758966281 0.006096 0.363E-09
9 -551.9758966290 0.006096 0.737E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 33.171135 GB ] [ VIRT MEM : 54.451550 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20622.388411 s ] [ CPU TIME: 2549640.610738 s ] <<<<< ..
.. >>>>> [ RES MEM : 12.077328 GB ] [ VIRT MEM : 26.092155 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20624.069469 s ] [ CPU TIME: 2549642.811508 s ] <<<<< ..
* Energy of state 1 -551.9758966290119
* S^2 of state 1 0.6095797938665316E-02
* Saved determinants 20971520
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 12.070156 GB ] [ VIRT MEM : 26.092155 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20725.327457 s ] [ CPU TIME: 2550631.156080 s ] <<<<< ..
* Number of generators 20971497
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 11.527988 GB ] [ VIRT MEM : 24.232815 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20732.300801 s ] [ CPU TIME: 2551016.353047 s ] <<<<< ..
* Number of selectors 20971497
* pt2_n_tasks_max 950
* PT2 Energy denominator -551.9758966290119
.. >>>>> [ RES MEM : 14.700581 GB ] [ VIRT MEM : 27.572666 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20744.400745 s ] [ CPU TIME: 2552249.405406 s ] <<<<< ..
* Number of generators 20971497
* Number of comb teeth 100
.. >>>>> [ RES MEM : 14.700581 GB ] [ VIRT MEM : 27.572666 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20744.817897 s ] [ CPU TIME: 2552249.822333 s ] <<<<< ..
* Number of selectors 20971497
* pt2_n_tasks_max 950
* Number of tasks 22034661
* Number of fragmented tasks 18356
* Number of threads for PT2 128
* Memory (Gb) 50.21459468152374
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -552.035208 0.357E-02 0.344782 0.190E-01 0.010600 0.707E-03 1334.7705
4 -552.035651 0.244E-02 0.346763 0.130E-01 0.010690 0.484E-03 1663.9376
5 -552.037452 0.267E-02 0.358624 0.160E-01 0.010965 0.470E-03 1954.9015
6 -552.036698 0.229E-02 0.353951 0.138E-01 0.010831 0.404E-03 2242.2372
7 -552.036512 0.193E-02 0.352112 0.117E-01 0.010817 0.339E-03 2485.5366
8 -552.037592 0.200E-02 0.358551 0.121E-01 0.011003 0.350E-03 2785.0071
9 -552.037296 0.179E-02 0.356405 0.109E-01 0.010966 0.309E-03 3068.7077
10 -552.037919 0.172E-02 0.359344 0.101E-01 0.011097 0.307E-03 3136.2685
11 -552.037453 0.162E-02 0.357302 0.939E-02 0.010996 0.295E-03 3202.9067
12 -552.037183 0.150E-02 0.355334 0.879E-02 0.010959 0.272E-03 3420.7560
13 -552.036587 0.151E-02 0.352151 0.870E-02 0.010850 0.274E-03 3512.7465
14 -552.036254 0.143E-02 0.350193 0.828E-02 0.010788 0.261E-03 3717.2394
15 -552.035991 0.136E-02 0.348667 0.784E-02 0.010742 0.247E-03 3908.7119
16 -552.035660 0.131E-02 0.346573 0.763E-02 0.010687 0.238E-03 3973.1752
17 -552.036121 0.132E-02 0.348969 0.756E-02 0.010775 0.240E-03 3995.4766
18 -552.036464 0.129E-02 0.351488 0.757E-02 0.010822 0.231E-03 4162.4569
19 -552.036138 0.126E-02 0.350047 0.730E-02 0.010752 0.230E-03 4396.8449
20 -552.036212 0.120E-02 0.350680 0.695E-02 0.010759 0.218E-03 4636.1938
21 -552.036459 0.117E-02 0.352362 0.682E-02 0.010793 0.210E-03 4676.9455
22 -552.036233 0.113E-02 0.351111 0.662E-02 0.010751 0.204E-03 4761.4444
23 -552.036495 0.112E-02 0.352708 0.653E-02 0.010795 0.200E-03 4821.9001
24 -552.036371 0.107E-02 0.352051 0.628E-02 0.010772 0.193E-03 4934.8223
25 -552.036598 0.106E-02 0.353125 0.611E-02 0.010820 0.191E-03 5017.0325
26 -552.036438 0.103E-02 0.352119 0.595E-02 0.010794 0.185E-03 5057.1674
27 -552.036434 0.987E-03 0.352261 0.573E-02 0.010788 0.178E-03 5269.1250
28 -552.036328 0.957E-03 0.351654 0.555E-02 0.010768 0.173E-03 5475.1617
29 -552.036378 0.924E-03 0.351698 0.536E-02 0.010785 0.168E-03 5662.7791
30 -552.036495 0.901E-03 0.352301 0.520E-02 0.010807 0.164E-03 5848.3956
31 -552.036597 0.877E-03 0.352994 0.508E-02 0.010824 0.159E-03 5905.0129
32 -552.036579 0.849E-03 0.352745 0.492E-02 0.010825 0.154E-03 6067.4367
33 -552.036859 0.870E-03 0.354262 0.501E-02 0.010878 0.159E-03 6156.9050
34 -552.036950 0.849E-03 0.354642 0.487E-02 0.010900 0.155E-03 6357.8851
35 -552.036935 0.824E-03 0.354447 0.474E-02 0.010900 0.151E-03 6435.7792
36 -552.036959 0.801E-03 0.354554 0.460E-02 0.010906 0.147E-03 6519.7536
37 -552.036954 0.779E-03 0.354708 0.448E-02 0.010901 0.143E-03 6571.5820
38 -552.036884 0.761E-03 0.354276 0.438E-02 0.010889 0.139E-03 6612.2143
39 -552.036831 0.742E-03 0.353841 0.428E-02 0.010882 0.136E-03 6661.1980
40 -552.036657 0.744E-03 0.352887 0.428E-02 0.010849 0.136E-03 6737.1094
41 -552.036657 0.725E-03 0.352972 0.417E-02 0.010846 0.133E-03 6887.0185
42 -552.036620 0.709E-03 0.352694 0.408E-02 0.010842 0.130E-03 7030.2413
43 -552.037021 0.800E-03 0.354744 0.449E-02 0.010920 0.149E-03 7206.6843
44 -552.037039 0.782E-03 0.354607 0.439E-02 0.010931 0.146E-03 7247.2163
45 -552.037050 0.764E-03 0.354773 0.429E-02 0.010929 0.143E-03 7335.6850
46 -552.036961 0.752E-03 0.354299 0.422E-02 0.010912 0.140E-03 7367.2643
47 -552.036859 0.743E-03 0.353708 0.417E-02 0.010894 0.139E-03 7521.0440
48 -552.036807 0.729E-03 0.353469 0.409E-02 0.010882 0.136E-03 7590.8719
49 -552.036691 0.723E-03 0.352805 0.407E-02 0.010860 0.135E-03 7637.0200
50 -552.036576 0.718E-03 0.352079 0.405E-02 0.010840 0.134E-03 7697.2350
51 -552.036615 0.705E-03 0.352380 0.398E-02 0.010846 0.131E-03 7755.0239
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939 -552.036880 0.146E-03 0.353745 0.829E-03 0.010895 0.269E-04 21210.9314
941 -552.036877 0.146E-03 0.353720 0.829E-03 0.010895 0.269E-04 21217.7533
943 -552.036875 0.145E-03 0.353701 0.827E-03 0.010895 0.269E-04 21241.0802
947 -552.036864 0.145E-03 0.353632 0.825E-03 0.010893 0.268E-04 21270.7212
948 -552.036863 0.145E-03 0.353621 0.824E-03 0.010893 0.267E-04 21275.0950
949 -552.036856 0.145E-03 0.353584 0.824E-03 0.010892 0.267E-04 21286.3665
950 -552.036856 0.145E-03 0.353587 0.823E-03 0.010891 0.267E-04 21297.4377
951 -552.036860 0.145E-03 0.353605 0.823E-03 0.010892 0.267E-04 21305.4257
952 -552.036863 0.144E-03 0.353624 0.822E-03 0.010893 0.267E-04 21318.1506
955 -552.036837 0.144E-03 0.353442 0.819E-03 0.010889 0.266E-04 21329.2185
959 -552.036823 0.144E-03 0.353360 0.818E-03 0.010886 0.265E-04 21362.9013
962 -552.036820 0.143E-03 0.353352 0.815E-03 0.010886 0.265E-04 21385.6013
965 -552.036814 0.143E-03 0.353324 0.814E-03 0.010884 0.264E-04 21391.7086
966 -552.036814 0.143E-03 0.353320 0.813E-03 0.010884 0.264E-04 21404.0154
967 -552.036818 0.143E-03 0.353343 0.812E-03 0.010885 0.264E-04 21417.2128
973 -552.036815 0.142E-03 0.353316 0.809E-03 0.010885 0.263E-04 21451.8685
975 -552.036813 0.142E-03 0.353301 0.808E-03 0.010885 0.262E-04 21465.9075
978 -552.036823 0.142E-03 0.353351 0.806E-03 0.010887 0.262E-04 21471.9469
979 -552.036823 0.142E-03 0.353359 0.805E-03 0.010887 0.262E-04 21480.3462
982 -552.036844 0.142E-03 0.353465 0.806E-03 0.010891 0.262E-04 21490.6334
984 -552.036846 0.142E-03 0.353486 0.805E-03 0.010891 0.262E-04 21503.9092
987 -552.036865 0.142E-03 0.353594 0.806E-03 0.010894 0.262E-04 21553.8946
989 -552.036864 0.142E-03 0.353588 0.805E-03 0.010894 0.262E-04 21559.5220
992 -552.036866 0.141E-03 0.353598 0.804E-03 0.010895 0.261E-04 21565.8807
995 -552.036862 0.141E-03 0.353563 0.803E-03 0.010894 0.261E-04 21576.7947
996 -552.036861 0.141E-03 0.353558 0.802E-03 0.010894 0.261E-04 21593.4450
1003 -552.036861 0.141E-03 0.353565 0.799E-03 0.010894 0.260E-04 21624.2832
1006 -552.036861 0.140E-03 0.353563 0.797E-03 0.010894 0.259E-04 21638.7360
1007 -552.036854 0.140E-03 0.353528 0.797E-03 0.010892 0.259E-04 21640.3840
1008 -552.036852 0.140E-03 0.353513 0.796E-03 0.010892 0.259E-04 21645.9724
1011 -552.036850 0.140E-03 0.353499 0.794E-03 0.010892 0.259E-04 21651.2617
1013 -552.036868 0.141E-03 0.353603 0.799E-03 0.010895 0.260E-04 21661.3897
1017 -552.036863 0.140E-03 0.353572 0.797E-03 0.010894 0.259E-04 21679.8347
1021 -552.036866 0.140E-03 0.353587 0.794E-03 0.010895 0.259E-04 21711.4432
1023 -552.036855 0.140E-03 0.353524 0.794E-03 0.010893 0.259E-04 21726.8253
1024 -552.036862 0.140E-03 0.353572 0.795E-03 0.010894 0.259E-04 21729.0960
1026 -552.036862 0.140E-03 0.353573 0.794E-03 0.010894 0.258E-04 21738.9151
1029 -552.036863 0.139E-03 0.353559 0.792E-03 0.010895 0.258E-04 21748.7029
1032 -552.036867 0.139E-03 0.353573 0.791E-03 0.010896 0.258E-04 21767.0612
1039 -552.036878 0.139E-03 0.353630 0.790E-03 0.010898 0.257E-04 21771.7177
1040 -552.036875 0.139E-03 0.353602 0.790E-03 0.010897 0.257E-04 21796.5745
1042 -552.036872 0.139E-03 0.353597 0.788E-03 0.010897 0.257E-04 21816.1507
1043 -552.036872 0.139E-03 0.353599 0.788E-03 0.010897 0.256E-04 21826.3613
1046 -552.036874 0.139E-03 0.353609 0.787E-03 0.010897 0.256E-04 21833.8570
1050 -552.036871 0.139E-03 0.353588 0.788E-03 0.010897 0.256E-04 21855.9799
1055 -552.036886 0.138E-03 0.353660 0.785E-03 0.010900 0.256E-04 21883.6340
1057 -552.036888 0.138E-03 0.353677 0.784E-03 0.010900 0.255E-04 21900.8807
1059 -552.036902 0.138E-03 0.353741 0.784E-03 0.010903 0.255E-04 21904.7548
1061 -552.036903 0.138E-03 0.353739 0.782E-03 0.010904 0.255E-04 21912.3747
1062 -552.036906 0.138E-03 0.353751 0.782E-03 0.010904 0.255E-04 21920.8237
1067 -552.036914 0.138E-03 0.353804 0.783E-03 0.010905 0.255E-04 21943.5089
1070 -552.036917 0.137E-03 0.353825 0.781E-03 0.010906 0.254E-04 21969.6388
1072 -552.036910 0.137E-03 0.353787 0.780E-03 0.010905 0.254E-04 21992.0564
1074 -552.036906 0.137E-03 0.353757 0.779E-03 0.010904 0.253E-04 21998.0086
1076 -552.036903 0.137E-03 0.353727 0.779E-03 0.010904 0.253E-04 22007.3480
1078 -552.036894 0.137E-03 0.353677 0.778E-03 0.010902 0.253E-04 22029.3187
1082 -552.036880 0.137E-03 0.353589 0.777E-03 0.010900 0.252E-04 22057.1073
1088 -552.036879 0.136E-03 0.353591 0.775E-03 0.010899 0.251E-04 22074.8466
1089 -552.036879 0.136E-03 0.353588 0.774E-03 0.010899 0.251E-04 22085.4984
1091 -552.036897 0.136E-03 0.353688 0.776E-03 0.010903 0.252E-04 22095.5338
1096 -552.036894 0.136E-03 0.353681 0.775E-03 0.010902 0.251E-04 22115.4888
1103 -552.036903 0.136E-03 0.353728 0.773E-03 0.010904 0.251E-04 22144.3857
1106 -552.036925 0.136E-03 0.353861 0.773E-03 0.010908 0.251E-04 22162.2860
1107 -552.036916 0.136E-03 0.353810 0.774E-03 0.010906 0.251E-04 22168.1023
1108 -552.036913 0.136E-03 0.353789 0.774E-03 0.010906 0.251E-04 22172.1441
1110 -552.036906 0.136E-03 0.353757 0.773E-03 0.010904 0.251E-04 22181.2615
1116 -552.036904 0.135E-03 0.353735 0.770E-03 0.010904 0.250E-04 22201.5771
1119 -552.036899 0.135E-03 0.353708 0.768E-03 0.010903 0.249E-04 22232.9956
1122 -552.036890 0.135E-03 0.353664 0.767E-03 0.010901 0.249E-04 22247.0027
1123 -552.036888 0.135E-03 0.353655 0.766E-03 0.010901 0.249E-04 22258.6923
1126 -552.036877 0.135E-03 0.353587 0.766E-03 0.010899 0.248E-04 22268.7234
1127 -552.036875 0.134E-03 0.353581 0.765E-03 0.010898 0.248E-04 22289.8678
1133 -552.036884 0.134E-03 0.353628 0.763E-03 0.010900 0.247E-04 22320.3782
1138 -552.036870 0.134E-03 0.353551 0.762E-03 0.010897 0.247E-04 22335.8300
1139 -552.036873 0.134E-03 0.353573 0.762E-03 0.010898 0.247E-04 22339.0156
1141 -552.036870 0.134E-03 0.353558 0.761E-03 0.010897 0.246E-04 22346.2090
1142 -552.036870 0.134E-03 0.353554 0.760E-03 0.010897 0.246E-04 22355.0950
1147 -552.036877 0.133E-03 0.353600 0.761E-03 0.010898 0.246E-04 22375.8006
1151 -552.036874 0.133E-03 0.353578 0.759E-03 0.010898 0.245E-04 22415.2633
1155 -552.036880 0.133E-03 0.353613 0.757E-03 0.010899 0.245E-04 22433.2953
1159 -552.036874 0.132E-03 0.353582 0.754E-03 0.010898 0.244E-04 22442.0589
1163 -552.036885 0.132E-03 0.353648 0.753E-03 0.010900 0.244E-04 22473.7405
1168 -552.036893 0.132E-03 0.353694 0.752E-03 0.010901 0.243E-04 22494.5070
1169 -552.036898 0.132E-03 0.353721 0.752E-03 0.010902 0.243E-04 22499.4389
1171 -552.036891 0.132E-03 0.353684 0.751E-03 0.010901 0.243E-04 22512.9177
1173 -552.036889 0.131E-03 0.353673 0.750E-03 0.010901 0.242E-04 22519.1861
1174 -552.036893 0.131E-03 0.353698 0.749E-03 0.010901 0.242E-04 22522.8727
1175 -552.036891 0.131E-03 0.353693 0.749E-03 0.010901 0.242E-04 22529.8173
1179 -552.036874 0.131E-03 0.353599 0.748E-03 0.010897 0.242E-04 22560.0022
1186 -552.036859 0.130E-03 0.353486 0.744E-03 0.010896 0.240E-04 22581.4162
1188 -552.036871 0.131E-03 0.353550 0.748E-03 0.010898 0.241E-04 22595.1865
1189 -552.036870 0.131E-03 0.353545 0.748E-03 0.010898 0.241E-04 22599.3442
1190 -552.036867 0.131E-03 0.353523 0.747E-03 0.010897 0.241E-04 22610.9285
1192 -552.036865 0.131E-03 0.353512 0.748E-03 0.010897 0.241E-04 22617.1696
1196 -552.036861 0.131E-03 0.353486 0.748E-03 0.010896 0.241E-04 22646.5808
1200 -552.036872 0.131E-03 0.353547 0.747E-03 0.010898 0.240E-04 22668.5195
1201 -552.036872 0.131E-03 0.353545 0.746E-03 0.010898 0.240E-04 22677.5810
1203 -552.036868 0.131E-03 0.353523 0.745E-03 0.010898 0.240E-04 22685.9469
1206 -552.036871 0.130E-03 0.353544 0.745E-03 0.010898 0.240E-04 22698.2054
1207 -552.036871 0.130E-03 0.353544 0.744E-03 0.010898 0.240E-04 22702.9752
1215 -552.036851 0.130E-03 0.353438 0.741E-03 0.010895 0.239E-04 22733.7007
1217 -552.036858 0.130E-03 0.353471 0.740E-03 0.010896 0.238E-04 22760.2597
1222 -552.036854 0.129E-03 0.353445 0.738E-03 0.010895 0.238E-04 22768.4309
1224 -552.036852 0.129E-03 0.353430 0.737E-03 0.010895 0.238E-04 22773.0928
1227 -552.036868 0.129E-03 0.353522 0.738E-03 0.010898 0.238E-04 22778.8870
1228 -552.036867 0.129E-03 0.353514 0.737E-03 0.010898 0.237E-04 22790.7766
1232 -552.036874 0.129E-03 0.353552 0.736E-03 0.010899 0.237E-04 22818.1488
1238 -552.036859 0.129E-03 0.353458 0.734E-03 0.010897 0.236E-04 22847.2935
1239 -552.036852 0.129E-03 0.353422 0.735E-03 0.010895 0.237E-04 22855.0303
1240 -552.036852 0.129E-03 0.353418 0.734E-03 0.010895 0.236E-04 22864.1969
1242 -552.036846 0.129E-03 0.353387 0.734E-03 0.010894 0.236E-04 22868.6162
1243 -552.036848 0.129E-03 0.353399 0.733E-03 0.010895 0.236E-04 22871.4144
1244 -552.036850 0.128E-03 0.353416 0.733E-03 0.010895 0.236E-04 22885.5978
1250 -552.036858 0.128E-03 0.353470 0.732E-03 0.010896 0.235E-04 22903.6493
1255 -552.036852 0.128E-03 0.353442 0.729E-03 0.010895 0.235E-04 22933.0331
1257 -552.036854 0.128E-03 0.353451 0.729E-03 0.010895 0.234E-04 22945.9709
1261 -552.036852 0.127E-03 0.353434 0.728E-03 0.010895 0.234E-04 22969.4389
1264 -552.036860 0.127E-03 0.353483 0.728E-03 0.010896 0.234E-04 22972.7842
1270 -552.036862 0.127E-03 0.353493 0.726E-03 0.010896 0.233E-04 22990.9340
1274 -552.036857 0.127E-03 0.353454 0.725E-03 0.010896 0.232E-04 23031.8229
1277 -552.036853 0.126E-03 0.353438 0.723E-03 0.010895 0.232E-04 23040.8117
1280 -552.036855 0.126E-03 0.353448 0.723E-03 0.010896 0.232E-04 23060.1871
1284 -552.036861 0.126E-03 0.353478 0.723E-03 0.010897 0.232E-04 23086.3853
1296 -552.036845 0.126E-03 0.353378 0.718E-03 0.010894 0.230E-04 23120.2495
1297 -552.036851 0.126E-03 0.353417 0.718E-03 0.010895 0.230E-04 23127.3195
1300 -552.036847 0.125E-03 0.353393 0.717E-03 0.010894 0.230E-04 23146.4984
1303 -552.036837 0.125E-03 0.353337 0.716E-03 0.010893 0.230E-04 23155.7464
1304 -552.036842 0.125E-03 0.353368 0.716E-03 0.010894 0.230E-04 23175.0073
1313 -552.036843 0.125E-03 0.353364 0.714E-03 0.010894 0.229E-04 23210.7832
1317 -552.036842 0.125E-03 0.353359 0.714E-03 0.010894 0.229E-04 23214.8343
1319 -552.036842 0.125E-03 0.353351 0.713E-03 0.010894 0.228E-04 23234.4182
1327 -552.036829 0.124E-03 0.353284 0.709E-03 0.010891 0.227E-04 23262.8237
1334 -552.036839 0.124E-03 0.353348 0.707E-03 0.010893 0.227E-04 23264.9140
1335 -552.036844 0.124E-03 0.353368 0.707E-03 0.010894 0.226E-04 23294.7301
1337 -552.036843 0.123E-03 0.353365 0.706E-03 0.010894 0.226E-04 23302.1340
1341 -552.036846 0.123E-03 0.353380 0.705E-03 0.010894 0.226E-04 23321.4686
1345 -552.036856 0.124E-03 0.353434 0.708E-03 0.010896 0.227E-04 23322.5790
1349 -552.036850 0.124E-03 0.353393 0.706E-03 0.010895 0.227E-04 23349.3424
1357 -552.036857 0.123E-03 0.353421 0.704E-03 0.010897 0.226E-04 23385.6648
1360 -552.036867 0.123E-03 0.353473 0.703E-03 0.010899 0.226E-04 23389.1437
1365 -552.036873 0.123E-03 0.353505 0.702E-03 0.010900 0.226E-04 23407.5705
1370 -552.036885 0.122E-03 0.353583 0.698E-03 0.010902 0.224E-04 23437.1006
1375 -552.036884 0.122E-03 0.353580 0.696E-03 0.010902 0.223E-04 23467.0845
1376 -552.036878 0.122E-03 0.353549 0.696E-03 0.010900 0.223E-04 23509.6694
1393 -552.036878 0.121E-03 0.353553 0.690E-03 0.010900 0.221E-04 23514.2079
1394 -552.036874 0.121E-03 0.353526 0.690E-03 0.010900 0.221E-04 23515.2575
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.089947035772417E-002
-------
.. >>>>> [ RES MEM : 15.048912 GB ] [ VIRT MEM : 28.727207 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 44336.981239 s ] [ CPU TIME: 5545235.973148 s ] <<<<< ..
* Number of generators 20971497
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 15.048912 GB ] [ VIRT MEM : 28.727207 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 44337.471358 s ] [ CPU TIME: 5545236.463087 s ] <<<<< ..
* Number of selectors 20971497
* pt2_n_tasks_max 950
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9156624246535425
Summary at N_det = 20971520
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.97589663
# PT2 -0.06097683 0.00012054
# rPT2 -0.06031938 0.00011924
#
# E+PT2 -552.03687346 0.00012054
# E+rPT2 -552.03621601 0.00011924
# ============ =============================
N_det = 20971520
N_states = 1
* State 1
< S^2 > = 6.095797938665316E-003
E = -551.975896629012
Variance = 0.353530170004920 +/- 6.889576608194836E-004
PT norm = 0.104400528531824 +/- 1.057797165186852E-004
PT2 = -6.097682677808133E-002 +/- 1.205404759844529E-004
rPT2 = -6.031937751090485E-002 +/- 1.192408142639521E-004
E+PT2 = -552.036873455790 +/- 1.205404759844529E-004
E+rPT2 = -552.036216006523 +/- 1.192408142639521E-004
-----
Energy components
=================
State 1
---------
Vnn = 202.700650649077
Ven = -1710.63378190649
Vee = 404.013348971970
Vecp = 0.000000000000000E+000
T = 551.943885656433
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0689 -552.04965960
-0.0773 -552.04934665
-0.0855 -552.04927859
-0.0931 -552.04975367
-0.1014 -552.04928572
-0.1100 -552.04931772
-0.1217 -552.04892117
=========== ===================
* Number of unique alpha determinants 1208703
* Number of unique beta determinants 1209041
.. >>>>> [ RES MEM : 23.275074 GB ] [ VIRT MEM : 39.403976 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45052.413835 s ] [ CPU TIME: 5620131.733028 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) 65.09632001072168
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -551.9758966290 0.006096 0.208E-02
1 -551.9860438537 0.005563 0.248E-03
2 -551.9862489377 0.005599 0.116E-04
3 -551.9862778565 0.005607 0.128E-05
4 -551.9862814513 0.005610 0.282E-06
5 -551.9862822275 0.005601 0.481E-07
6 -551.9862823650 0.005595 0.105E-07
7 -551.9862823929 0.005594 0.222E-08
8 -551.9862823988 0.005594 0.398E-09
9 -551.9862823999 0.005594 0.779E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 65.164661 GB ] [ VIRT MEM : 95.778992 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50422.326934 s ] [ CPU TIME: 6184024.777256 s ] <<<<< ..
.. >>>>> [ RES MEM : 22.977104 GB ] [ VIRT MEM : 39.060223 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50425.723883 s ] [ CPU TIME: 6184028.163595 s ] <<<<< ..
* Energy of state 1 -551.9862823999416
* S^2 of state 1 0.5593719632620912E-02
* Saved determinants 41943040
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 22.965755 GB ] [ VIRT MEM : 39.057549 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50635.800830 s ] [ CPU TIME: 6186077.410466 s ] <<<<< ..
* Number of generators 41943000
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 21.725349 GB ] [ VIRT MEM : 35.359188 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50649.332774 s ] [ CPU TIME: 6186590.728013 s ] <<<<< ..
* Number of selectors 41943000
* pt2_n_tasks_max 950
* PT2 Energy denominator -551.9862823999416
.. >>>>> [ RES MEM : 28.070946 GB ] [ VIRT MEM : 42.117008 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50672.190891 s ] [ CPU TIME: 6188730.994847 s ] <<<<< ..
* Number of generators 41943000
* Number of comb teeth 100
.. >>>>> [ RES MEM : 28.070946 GB ] [ VIRT MEM : 42.117008 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50673.112552 s ] [ CPU TIME: 6188731.916216 s ] <<<<< ..
* Number of selectors 41943000
* pt2_n_tasks_max 950
* Number of tasks 43034683
* Number of fragmented tasks 18927
* Number of threads for PT2 128
* Memory (Gb) 52.50131284445524
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -552.035702 0.420E-02 0.294366 0.235E-01 0.008600 0.765E-03 2667.9475
4 -552.036068 0.285E-02 0.296449 0.159E-01 0.008662 0.518E-03 3298.5315
5 -552.037567 0.269E-02 0.303530 0.142E-01 0.008974 0.515E-03 3913.0289
6 -552.038507 0.238E-02 0.309499 0.131E-01 0.009127 0.445E-03 4516.9021
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490 -552.038700 0.214E-03 0.313168 0.126E-02 0.009094 0.384E-04 34811.7383
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