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~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Warning:
Two-electron integrals were not saved to disk in a previous run.
If the 4-index transformation takes time, you may consider
killing this job and running
qp_run four_idx_transform thiophene
as a single-node job before re-submitting the current job.
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Date: 18/05/2021 01:12:26
===============
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://10.131.13.218:41279
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.012859 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.000293 s ] [ CPU TIME: 0.029771 s ] <<<<< ..
* mo_num 94
MO map initialized: 9970345
.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.016331 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.038685 s ] [ CPU TIME: 0.408133 s ] <<<<< ..
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.016514 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.065457 s ] [ CPU TIME: 3.808852 s ] <<<<< ..
* N_int 2
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.016514 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.068103 s ] [ CPU TIME: 4.144232 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.016514 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.083770 s ] [ CPU TIME: 6.135886 s ] <<<<< ..
AO map initialized : 12253725
Providing the AO integrals
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.016727 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.089205 s ] [ CPU TIME: 6.816574 s ] <<<<< ..
.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.016727 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.090180 s ] [ CPU TIME: 6.941071 s ] <<<<< ..
.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.016727 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.091054 s ] [ CPU TIME: 7.052667 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.016846 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.102142 s ] [ CPU TIME: 8.412215 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.016895 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.107300 s ] [ CPU TIME: 9.044236 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.016922 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.117793 s ] [ CPU TIME: 10.316639 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.016922 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.119360 s ] [ CPU TIME: 10.516598 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.017120 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.123815 s ] [ CPU TIME: 11.077619 s ] <<<<< ..
.. >>>>> [ IO READ: is_periodic ] <<<<< ..
.. >>>>> [ RES MEM : 0.019596 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.196401 s ] [ CPU TIME: 16.467894 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019596 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.199095 s ] [ CPU TIME: 16.815600 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.019844 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.207505 s ] [ CPU TIME: 17.884925 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.019855 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.221259 s ] [ CPU TIME: 19.632332 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.019871 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.237702 s ] [ CPU TIME: 21.721340 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 : 388.201492000000 s
wall time : 3.20020413398743 s ( x 121.305227962538 )
AO -> MO integrals transformation
---------------------------------
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.123337 GB ] [ VIRT MEM : 8.905045 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.285609 s ] [ CPU TIME: 394.382518 s ] <<<<< ..
Read mo_coef
Buffers : 28.68890 MB / core
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 0.740498 GB ] [ VIRT MEM : 11.403496 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.361654 s ] [ CPU TIME: 401.805639 s ] <<<<< ..
.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.740498 GB ] [ VIRT MEM : 11.403496 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.362384 s ] [ CPU TIME: 401.902322 s ] <<<<< ..
29.29293 % in 2.47863197326660 s 128.619323730469 MB
Molecular integrals provided:
Size of MO map 128.619190216064 MB
Number of MO integrals: 6763670
cpu time : 273.850920000000 s
wall time : 2.95610690116882 s ( x 92.6390449180716 )
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 0.844006 GB ] [ VIRT MEM : 9.764050 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.242577 s ] [ CPU TIME: 668.497118 s ] <<<<< ..
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.844006 GB ] [ VIRT MEM : 9.764050 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.243863 s ] [ CPU TIME: 668.660818 s ] <<<<< ..
* mo_label Natural
* Number of determinants 1
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.844059 GB ] [ VIRT MEM : 9.764050 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.258647 s ] [ CPU TIME: 670.539509 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.844059 GB ] [ VIRT MEM : 9.764050 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.259358 s ] [ CPU TIME: 670.629905 s ] <<<<< ..
* Dimension of the psi arrays 100000
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.847046 GB ] [ VIRT MEM : 9.767036 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.263260 s ] [ CPU TIME: 671.128388 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 0.847794 GB ] [ VIRT MEM : 9.770947 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.279025 s ] [ CPU TIME: 673.126877 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 0.847794 GB ] [ VIRT MEM : 9.770947 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.279821 s ] [ CPU TIME: 673.231141 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 1.539005 GB ] [ VIRT MEM : 11.892719 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.495216 s ] [ CPU TIME: 700.372432 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 1.539005 GB ] [ VIRT MEM : 11.892719 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.496045 s ] [ CPU TIME: 700.452740 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.539005 GB ] [ VIRT MEM : 11.892719 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.510285 s ] [ CPU TIME: 701.777521 s ] <<<<< ..
.. >>>>> [ IO READ: restore_symm ] <<<<< ..
.. >>>>> [ RES MEM : 1.548527 GB ] [ VIRT MEM : 11.952827 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.608710 s ] [ CPU TIME: 714.141649 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.548527 GB ] [ VIRT MEM : 11.952827 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.657700 s ] [ CPU TIME: 720.415726 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.548527 GB ] [ VIRT MEM : 11.952827 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.658620 s ] [ CPU TIME: 720.532625 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 1.548824 GB ] [ VIRT MEM : 11.952827 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.709552 s ] [ CPU TIME: 727.051679 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 1.548824 GB ] [ VIRT MEM : 11.952827 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.710473 s ] [ CPU TIME: 727.169176 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.548824 GB ] [ VIRT MEM : 11.952827 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.710721 s ] [ CPU TIME: 727.203060 s ] <<<<< ..
* Nuclear repulsion energy 202.7006506490766
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 1.548824 GB ] [ VIRT MEM : 11.952827 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.711796 s ] [ CPU TIME: 727.337737 s ] <<<<< ..
.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< ..
.. >>>>> [ RES MEM : 1.553936 GB ] [ VIRT MEM : 11.955814 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.719545 s ] [ CPU TIME: 728.325518 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.554573 GB ] [ VIRT MEM : 11.955948 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.747350 s ] [ CPU TIME: 731.848095 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.554573 GB ] [ VIRT MEM : 11.958935 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.748305 s ] [ CPU TIME: 731.970101 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 1.554573 GB ] [ VIRT MEM : 11.958935 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.749155 s ] [ CPU TIME: 732.078559 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.554573 GB ] [ VIRT MEM : 11.958935 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.749969 s ] [ CPU TIME: 732.181306 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.554573 GB ] [ VIRT MEM : 11.958935 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.750856 s ] [ CPU TIME: 732.296338 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.554573 GB ] [ VIRT MEM : 11.958935 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.751727 s ] [ CPU TIME: 732.406414 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.554573 GB ] [ VIRT MEM : 11.958935 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.752632 s ] [ CPU TIME: 732.521473 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 1.554573 GB ] [ VIRT MEM : 11.958935 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.753549 s ] [ CPU TIME: 732.638249 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 1.554573 GB ] [ VIRT MEM : 11.958935 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.754320 s ] [ CPU TIME: 732.736757 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 1.554573 GB ] [ VIRT MEM : 11.958935 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.755141 s ] [ CPU TIME: 732.841008 s ] <<<<< ..
* Target maximum memory (GB) 250
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.583672 GB ] [ VIRT MEM : 11.994125 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.762273 s ] [ CPU TIME: 733.727629 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.583672 GB ] [ VIRT MEM : 11.994125 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.768450 s ] [ CPU TIME: 734.513617 s ] <<<<< ..
* Energy of state 1 -551.3185150327791
* S^2 of state 1 0.000000000000000
* Saved determinants 1
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.583881 GB ] [ VIRT MEM : 11.994316 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.972932 s ] [ CPU TIME: 760.489057 s ] <<<<< ..
* Number of generators 1
* Number of comb teeth 1
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 1.583881 GB ] [ VIRT MEM : 11.994316 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.973692 s ] [ CPU TIME: 760.588520 s ] <<<<< ..
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 1.583881 GB ] [ VIRT MEM : 11.994316 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.974503 s ] [ CPU TIME: 760.691549 s ] <<<<< ..
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 1.583881 GB ] [ VIRT MEM : 11.994316 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.975343 s ] [ CPU TIME: 760.799796 s ] <<<<< ..
* Number of unique beta determinants 1
* Number of unique alpha determinants 1
.. >>>>> [ RES MEM : 1.584126 GB ] [ VIRT MEM : 12.003300 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.975990 s ] [ CPU TIME: 760.881359 s ] <<<<< ..
* Number of selectors 1
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
.. >>>>> [ RES MEM : 1.584354 GB ] [ VIRT MEM : 12.010292 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.977099 s ] [ CPU TIME: 761.021767 s ] <<<<< ..
* Number of core MOs 9
* pt2_n_tasks_max 1
* PT2 Energy denominator -551.3185150327791
* Estimated memory/thread (Gb) 0.1490116119384766E-06
* Number of active MOs 85
Active MOs:
10 11 12 13 14 15
16 17 18 19 20 21
22 23 24 25 26 27
28 29 30 31 32 33
34 35 36 37 38 39
40 41 42 43 44 45
46 47 48 49 50 51
52 53 54 55 56 57
58 59 60 61 62 63
64 65 66 67 68 69
70 71 72 73 74 75
76 77 78 79 80 81
82 83 84 85 86 87
88 89 90 91 92 93
94
* Number of virtual MOs 0
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 1.588650 GB ] [ VIRT MEM : 12.013783 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.005726 s ] [ CPU TIME: 762.860407 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.588764 GB ] [ VIRT MEM : 12.013783 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.091864 s ] [ CPU TIME: 773.884269 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.588764 GB ] [ VIRT MEM : 12.013783 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.092734 s ] [ CPU TIME: 773.997697 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.588764 GB ] [ VIRT MEM : 12.013783 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.093669 s ] [ CPU TIME: 774.116887 s ] <<<<< ..
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.588764 GB ] [ VIRT MEM : 12.013783 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.094570 s ] [ CPU TIME: 774.231763 s ] <<<<< ..
Overlap of perturbed states:
0.204105902764130
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio -0.4923618812071540E-02
Summary at N_det = 1
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.31851503
# PT2 -0.61130977 0.00000000
# rPT2 -0.50768771 0.00000000
#
# E+PT2 -551.92982480 0.00000000
# E+rPT2 -551.82620274 0.00000000
# ============ =============================
N_det = 1
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -551.318515032779
Variance = 1.94486192851726 +/- 0.000000000000000E+000
PT norm = 0.451780812744554 +/- 0.000000000000000E+000
PT2 = -0.611309766898766 +/- 0.000000000000000E+000
rPT2 = -0.507687708776655 +/- 0.000000000000000E+000
E+PT2 = -551.929824799678 +/- 0.000000000000000E+000
E+rPT2 = -551.826202741556 +/- 0.000000000000000E+000
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.588974 GB ] [ VIRT MEM : 12.013783 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.296307 s ] [ CPU TIME: 787.082585 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 = -1710.46318856344
Vee = 405.004181962268
Vecp = 0.000000000000000E+000
T = 551.439840919318
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.595470 GB ] [ VIRT MEM : 12.013783 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.402413 s ] [ CPU TIME: 800.529883 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.595474 GB ] [ VIRT MEM : 12.013783 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.407813 s ] [ CPU TIME: 801.212744 s ] <<<<< ..
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.595474 GB ] [ VIRT MEM : 12.013783 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.412526 s ] [ CPU TIME: 801.802522 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 1.595474 GB ] [ VIRT MEM : 12.013783 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.444738 s ] [ CPU TIME: 805.873643 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.596745 GB ] [ VIRT MEM : 12.013783 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.464359 s ] [ CPU TIME: 808.366241 s ] <<<<< ..
* Energy of state 1 -551.3486837538135
* S^2 of state 1 0.000000000000000
* Saved determinants 5
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.596790 GB ] [ VIRT MEM : 12.013783 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.632705 s ] [ CPU TIME: 829.756216 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 : 1.596790 GB ] [ VIRT MEM : 12.013783 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.633133 s ] [ CPU TIME: 829.812577 s ] <<<<< ..
* Number of selectors 5
* pt2_n_tasks_max 1
* PT2 Energy denominator -551.3486837538135
* Estimated memory/thread (Gb) 0.7450580596923828E-06
Overlap of perturbed states:
0.188623239051174
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.5442769869280489E-01
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.34868375
# PT2 -0.57161759 0.00000000
# rPT2 -0.48090730 0.00000000
#
# E+PT2 -551.92030134 0.00000000
# E+rPT2 -551.82959105 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -551.348683753813
Variance = 1.84638180065041 +/- 0.000000000000000E+000
PT norm = 0.434307769964082 +/- 0.000000000000000E+000
PT2 = -0.571617589937754 +/- 0.000000000000000E+000
rPT2 = -0.480907297752357 +/- 0.000000000000000E+000
E+PT2 = -551.920301343751 +/- 0.000000000000000E+000
E+rPT2 = -551.829591051566 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 202.700650649077
Ven = -1710.51168733554
Vee = 404.965174425684
Vecp = 0.000000000000000E+000
T = 551.497178506966
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5077 -551.89043638
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.604282 GB ] [ VIRT MEM : 12.019039 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.897614 s ] [ CPU TIME: 861.441991 s ] <<<<< ..
* Energy of state 1 -551.3804949969947
* S^2 of state 1 0.000000000000000
* Saved determinants 10
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.604362 GB ] [ VIRT MEM : 12.019039 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.961198 s ] [ CPU TIME: 869.521698 s ] <<<<< ..
* Number of generators 10
* Number of comb teeth 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Number of unique beta determinants 10
* Number of unique alpha determinants 10
.. >>>>> [ RES MEM : 1.604362 GB ] [ VIRT MEM : 12.019039 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.961607 s ] [ CPU TIME: 869.577079 s ] <<<<< ..
* Number of selectors 10
* pt2_n_tasks_max 1
* PT2 Energy denominator -551.3804949969947
* Estimated memory/thread (Gb) 0.1490116119384766E-05
Overlap of perturbed states:
0.176143035697168
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.1151504800324392
Summary at N_det = 10
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.38049500
# PT2 -0.53768311 0.00000000
# rPT2 -0.45715793 0.00000000
#
# E+PT2 -551.91817811 0.00000000
# E+rPT2 -551.83765292 0.00000000
# ============ =============================
N_det = 10
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -551.380494996995
Variance = 1.75247530943200 +/- 0.000000000000000E+000
PT norm = 0.419693978628677 +/- 0.000000000000000E+000
PT2 = -0.537683112475079 +/- 0.000000000000000E+000
rPT2 = -0.457157927357333 +/- 0.000000000000000E+000
E+PT2 = -551.918178109470 +/- 0.000000000000000E+000
E+rPT2 = -551.837652924352 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 202.700650649077
Ven = -1710.56015946815
Vee = 404.927943814933
Vecp = 0.000000000000000E+000
T = 551.551070007144
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4809 -551.99283805
-0.5077 -551.93933173
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.604630 GB ] [ VIRT MEM : 12.019039 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.301567 s ] [ CPU TIME: 908.815842 s ] <<<<< ..
* Energy of state 1 -551.4105914058318
* S^2 of state 1 0.8368802720114888E-02
* Saved determinants 20
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.604702 GB ] [ VIRT MEM : 12.019039 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.369753 s ] [ CPU TIME: 917.472680 s ] <<<<< ..
* Number of generators 20
* Number of comb teeth 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Number of unique beta determinants 16
* Number of unique alpha determinants 16
.. >>>>> [ RES MEM : 1.604702 GB ] [ VIRT MEM : 12.019039 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.370213 s ] [ CPU TIME: 917.532560 s ] <<<<< ..
* Number of selectors 20
* pt2_n_tasks_max 1
* PT2 Energy denominator -551.4105914058318
* Estimated memory/thread (Gb) 0.2980232238769531E-05
Overlap of perturbed states:
0.159564304658608
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.1708159857704954
Summary at N_det = 20
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.41059141
# PT2 -0.50427999 0.00000000
# rPT2 -0.43488748 0.00000000
#
# E+PT2 -551.91487140 0.00000000
# E+rPT2 -551.84547888 0.00000000
# ============ =============================
N_det = 20
N_states = 1
* State 1
< S^2 > = 8.368802720114888E-003
E = -551.410591405832
Variance = 1.69586294858179 +/- 0.000000000000000E+000
PT norm = 0.399455009555028 +/- 0.000000000000000E+000
PT2 = -0.504279994077514 +/- 0.000000000000000E+000
rPT2 = -0.434887476314633 +/- 0.000000000000000E+000
E+PT2 = -551.914871399909 +/- 0.000000000000000E+000
E+rPT2 = -551.845478882146 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 202.700650649077
Ven = -1710.58386911092
Vee = 404.892626286806
Vecp = 0.000000000000000E+000
T = 551.580000769202
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4572 -551.99830071
-0.4809 -551.99554391
-0.5077 -551.96157574
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.607819 GB ] [ VIRT MEM : 12.019039 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.679590 s ] [ CPU TIME: 952.334480 s ] <<<<< ..
* Energy of state 1 -551.4406154142598
* S^2 of state 1 0.1043103825213842E-02
* Saved determinants 40
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.607868 GB ] [ VIRT MEM : 12.019039 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.768704 s ] [ CPU TIME: 963.623497 s ] <<<<< ..
* Number of generators 40
* Number of comb teeth 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Number of unique beta determinants 34
* Number of unique alpha determinants 34
.. >>>>> [ RES MEM : 1.607868 GB ] [ VIRT MEM : 12.019039 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.772119 s ] [ CPU TIME: 964.062185 s ] <<<<< ..
* Number of selectors 40
* pt2_n_tasks_max 1
* PT2 Energy denominator -551.4406154142598
* Estimated memory/thread (Gb) 0.5960464477539062E-05
Overlap of perturbed states:
0.149085191902333
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.2238078412979414
Summary at N_det = 40
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.44061541
# PT2 -0.47667727 0.00000000
# rPT2 -0.41483197 0.00000000
#
# E+PT2 -551.91729269 0.00000000
# E+rPT2 -551.85544738 0.00000000
# ============ =============================
N_det = 40
N_states = 1
* State 1
< S^2 > = 1.043103825213842E-003
E = -551.440615414260
Variance = 1.62221614353533 +/- 0.000000000000000E+000
PT norm = 0.386115516267260 +/- 0.000000000000000E+000
PT2 = -0.476677273759008 +/- 0.000000000000000E+000
rPT2 = -0.414831969916747 +/- 0.000000000000000E+000
E+PT2 = -551.917292688019 +/- 0.000000000000000E+000
E+rPT2 = -551.855447384177 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 202.700650649077
Ven = -1710.54959076363
Vee = 404.819196004942
Vecp = 0.000000000000000E+000
T = 551.589128695348
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4349 -552.06163781
-0.4572 -552.02878527
-0.4809 -552.01455429
-0.5077 -551.98457478
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.611801 GB ] [ VIRT MEM : 12.177284 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.151807 s ] [ CPU TIME: 1006.688724 s ] <<<<< ..
* Energy of state 1 -551.4747906382634
* S^2 of state 1 0.2961257278356678E-02
* Saved determinants 80
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.611805 GB ] [ VIRT MEM : 12.177284 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.314015 s ] [ CPU TIME: 1027.238083 s ] <<<<< ..
* Number of generators 80
* Number of comb teeth 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Number of unique beta determinants 50
* Number of unique alpha determinants 50
.. >>>>> [ RES MEM : 1.611805 GB ] [ VIRT MEM : 12.177284 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.314469 s ] [ CPU TIME: 1027.299923 s ] <<<<< ..
* Number of selectors 80
* pt2_n_tasks_max 1
* PT2 Energy denominator -551.4747906382634
* Estimated memory/thread (Gb) 0.1192092895507812E-04
Overlap of perturbed states:
0.134943328689724
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.2829517266719048
Summary at N_det = 80
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.47479064
# PT2 -0.44231657 0.00000000
# rPT2 -0.38972569 0.00000000
#
# E+PT2 -551.91710721 0.00000000
# E+rPT2 -551.86451633 0.00000000
# ============ =============================
N_det = 80
N_states = 1
* State 1
< S^2 > = 2.961257278356678E-003
E = -551.474790638263
Variance = 1.54864509531950 +/- 0.000000000000000E+000
PT norm = 0.367346333437159 +/- 0.000000000000000E+000
PT2 = -0.442316573809211 +/- 0.000000000000000E+000
rPT2 = -0.389725691695865 +/- 0.000000000000000E+000
E+PT2 = -551.917107212073 +/- 0.000000000000000E+000
E+rPT2 = -551.864516329959 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 202.700650649077
Ven = -1710.55777095818
Vee = 404.765613421744
Vecp = 0.000000000000000E+000
T = 551.616716249100
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4148 -552.00529391
-0.4349 -552.02827704
-0.4572 -552.02315762
-0.4809 -552.01616196
-0.5077 -551.99516445
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.614502 GB ] [ VIRT MEM : 12.355171 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.725454 s ] [ CPU TIME: 1071.736343 s ] <<<<< ..
* Energy of state 1 -551.5078676820928
* S^2 of state 1 0.1324247814178623E-01
* Saved determinants 160
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.614544 GB ] [ VIRT MEM : 12.355171 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.828642 s ] [ CPU TIME: 1084.746633 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 87
* Number of unique alpha determinants 87
.. >>>>> [ RES MEM : 1.614544 GB ] [ VIRT MEM : 12.355171 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.829135 s ] [ CPU TIME: 1084.811026 s ] <<<<< ..
* Number of selectors 160
* pt2_n_tasks_max 1
* PT2 Energy denominator -551.5078676820928
* Estimated memory/thread (Gb) 0.2384185791015625E-04
Overlap of perturbed states:
0.121148743305859
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.3391743726063983
Summary at N_det = 160
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.50786768
# PT2 -0.40818364 0.00000000
# rPT2 -0.36407626 0.00000000
#
# E+PT2 -551.91605132 0.00000000
# E+rPT2 -551.87194394 0.00000000
# ============ =============================
N_det = 160
N_states = 1
* State 1
< S^2 > = 1.324247814178623E-002
E = -551.507867682093
Variance = 1.46991970224303 +/- 0.000000000000000E+000
PT norm = 0.348064280422251 +/- 0.000000000000000E+000
PT2 = -0.408183639751291 +/- 0.000000000000000E+000
rPT2 = -0.364076258559329 +/- 0.000000000000000E+000
E+PT2 = -551.916051321844 +/- 0.000000000000000E+000
E+rPT2 = -551.871943940652 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 202.700650649077
Ven = -1710.56394126798
Vee = 404.714136683468
Vecp = 0.000000000000000E+000
T = 551.641286253345
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3897 -551.97737382
-0.4148 -551.99052875
-0.4349 -552.00769572
-0.4572 -552.01052392
-0.4809 -552.00922102
-0.5077 -551.99613579
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.622036 GB ] [ VIRT MEM : 12.574093 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.466562 s ] [ CPU TIME: 1164.785256 s ] <<<<< ..
* Energy of state 1 -551.5543401922230
* S^2 of state 1 0.2305105007192572E-01
* Saved determinants 320
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.621956 GB ] [ VIRT MEM : 12.572548 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.584432 s ] [ CPU TIME: 1179.601542 s ] <<<<< ..
* Number of generators 320
* Number of comb teeth 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Number of unique beta determinants 130
* Number of unique alpha determinants 130
.. >>>>> [ RES MEM : 1.621956 GB ] [ VIRT MEM : 12.572548 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.585064 s ] [ CPU TIME: 1179.683740 s ] <<<<< ..
* Number of selectors 320
* pt2_n_tasks_max 1
* PT2 Energy denominator -551.5543401922230
* Estimated memory/thread (Gb) 0.4768371582031250E-04
Overlap of perturbed states:
0.104247575098636
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.4158084537681621
Summary at N_det = 320
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.55434019
# PT2 -0.36200403 0.00000000
# rPT2 -0.32782868 0.00000000
#
# E+PT2 -551.91634422 0.00000000
# E+rPT2 -551.88216888 0.00000000
# ============ =============================
N_det = 320
N_states = 1
* State 1
< S^2 > = 2.305105007192572E-002
E = -551.554340192223
Variance = 1.35040224034290 +/- 0.000000000000000E+000
PT norm = 0.322873930658138 +/- 0.000000000000000E+000
PT2 = -0.362004030148769 +/- 0.000000000000000E+000
rPT2 = -0.327828684719034 +/- 0.000000000000000E+000
E+PT2 = -551.916344222372 +/- 0.000000000000000E+000
E+rPT2 = -551.882168876942 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 202.700650649077
Ven = -1710.59902786784
Vee = 404.657990215442
Vecp = 0.000000000000000E+000
T = 551.686046811097
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3641 -551.97464479
-0.3897 -551.97562647
-0.4148 -551.98233127
-0.4349 -551.99346314
-0.4572 -551.99822239
-0.4809 -551.99991335
-0.5077 -551.99288757
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.636532 GB ] [ VIRT MEM : 13.115131 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.627222 s ] [ CPU TIME: 1311.452391 s ] <<<<< ..
* Energy of state 1 -551.6059759807403
* S^2 of state 1 0.1529768956459375E-01
* Saved determinants 640
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.636532 GB ] [ VIRT MEM : 13.115131 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.023580 s ] [ CPU TIME: 1361.531628 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 212
* Number of unique alpha determinants 212
.. >>>>> [ RES MEM : 1.636532 GB ] [ VIRT MEM : 13.115131 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.024376 s ] [ CPU TIME: 1361.635258 s ] <<<<< ..
* Number of selectors 640
* pt2_n_tasks_max 1
* PT2 Energy denominator -551.6059759807403
* Estimated memory/thread (Gb) 0.9536743164062500E-04
Overlap of perturbed states:
8.663720171877799E-002
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.4973319833189022
Summary at N_det = 640
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.60597598
# PT2 -0.31298532 0.00000000
# rPT2 -0.28803111 0.00000000
#
# E+PT2 -551.91896130 0.00000000
# E+rPT2 -551.89400709 0.00000000
# ============ =============================
N_det = 640
N_states = 1
* State 1
< S^2 > = 1.529768956459375E-002
E = -551.605975980740
Variance = 1.22157834070432 +/- 0.000000000000000E+000
PT norm = 0.294341980897693 +/- 0.000000000000000E+000
PT2 = -0.312985315208294 +/- 0.000000000000000E+000
rPT2 = -0.288031106162418 +/- 0.000000000000000E+000
E+PT2 = -551.918961295949 +/- 0.000000000000000E+000
E+rPT2 = -551.894007086903 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 202.700650649077
Ven = -1710.58277856440
Vee = 404.575786088019
Vecp = 0.000000000000000E+000
T = 551.700365846567
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3278 -551.97968498
-0.3641 -551.97751592
-0.3897 -551.97721806
-0.4148 -551.98048225
-0.4349 -551.98728284
-0.4572 -551.99122958
-0.4809 -551.99343294
=========== ===================
* Number of unique alpha determinants 341
* Number of unique beta determinants 341
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.642670 GB ] [ VIRT MEM : 13.130783 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.243692 s ] [ CPU TIME: 1515.936049 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 1.642700 GB ] [ VIRT MEM : 13.130783 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.244709 s ] [ CPU TIME: 1516.070812 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 1.642700 GB ] [ VIRT MEM : 13.130783 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.245652 s ] [ CPU TIME: 1516.191904 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.642700 GB ] [ VIRT MEM : 13.130783 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.246668 s ] [ CPU TIME: 1516.322328 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 1.642700 GB ] [ VIRT MEM : 13.130783 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.248164 s ] [ CPU TIME: 1516.514410 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.642700 GB ] [ VIRT MEM : 13.130783 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.248451 s ] [ CPU TIME: 1516.553504 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) 0.3726355731487274E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -551.6059759807 0.015298 0.161E-01
1 -551.6581339005 0.018692 0.178E-03
2 -551.6587022289 0.018810 0.745E-05
3 -551.6587270566 0.018783 0.347E-06
4 -551.6587281946 0.018796 0.161E-07
5 -551.6587282509 0.018802 0.643E-09
6 -551.6587282532 0.018802 0.316E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.644112 GB ] [ VIRT MEM : 13.131840 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.270345 s ] [ CPU TIME: 1519.362596 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.644112 GB ] [ VIRT MEM : 13.131840 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.270609 s ] [ CPU TIME: 1519.398897 s ] <<<<< ..
* Energy of state 1 -551.6587282531757
* S^2 of state 1 0.1880165248870798E-01
* Saved determinants 1280
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.644268 GB ] [ VIRT MEM : 13.131840 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.608344 s ] [ CPU TIME: 1561.837089 s ] <<<<< ..
* Number of generators 1280
* Number of comb teeth 54
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.644268 GB ] [ VIRT MEM : 13.131840 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.614809 s ] [ CPU TIME: 1562.662155 s ] <<<<< ..
* Number of selectors 1280
* pt2_n_tasks_max 1
* PT2 Energy denominator -551.6587282531757
.. >>>>> [ RES MEM : 1.644272 GB ] [ VIRT MEM : 13.131840 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.618372 s ] [ CPU TIME: 1563.118626 s ] <<<<< ..
* Number of generators 1280
* Number of comb teeth 54
.. >>>>> [ RES MEM : 1.644272 GB ] [ VIRT MEM : 13.131840 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.624262 s ] [ CPU TIME: 1563.869593 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) 0.3304825574159622E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -551.924782 0.286E-03 1.095982 0.198E-02 0.070265 0.465E-04 1.1899
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
7.029452474568409E-002
-------
.. >>>>> [ RES MEM : 1.651447 GB ] [ VIRT MEM : 13.128777 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.043384 s ] [ CPU TIME: 1743.219662 s ] <<<<< ..
* Number of generators 1280
* Number of comb teeth 54
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.651447 GB ] [ VIRT MEM : 13.128777 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.049754 s ] [ CPU TIME: 1744.042109 s ] <<<<< ..
* Number of selectors 1280
* pt2_n_tasks_max 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.5759984943064203
Summary at N_det = 1280
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.65872825
# PT2 -0.26608084 0.00003432
# rPT2 -0.24860525 0.00003207
#
# E+PT2 -551.92480909 0.00003432
# E+rPT2 -551.90733350 0.00003207
# ============ =============================
N_det = 1280
N_states = 1
* State 1
< S^2 > = 1.880165248870798E-002
E = -551.658728253176
Variance = 1.09511047779570 +/- 3.530434857617419E-004
PT norm = 0.265131146313827 +/- 8.448265928917402E-006
PT2 = -0.266080839540766 +/- 3.432177305498593E-005
rPT2 = -0.248605251534843 +/- 3.206759659276144E-005
E+PT2 = -551.924809092716 +/- 3.432177305498593E-005
E+rPT2 = -551.907333504711 +/- 3.206759659276144E-005
-----
Energy components
=================
State 1
---------
Vnn = 202.700650649077
Ven = -1710.60688364108
Vee = 404.514347545341
Vecp = 0.000000000000000E+000
T = 551.733157193491
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2880 -551.99136510
-0.3278 -551.98602393
-0.3641 -551.98276977
-0.3897 -551.98145275
-0.4148 -551.98268605
-0.4349 -551.98669268
-0.4572 -551.98935732
=========== ===================
* Number of unique alpha determinants 622
* Number of unique beta determinants 622
.. >>>>> [ RES MEM : 1.653038 GB ] [ VIRT MEM : 13.128777 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.114195 s ] [ CPU TIME: 1752.286868 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) 0.6994213908910751E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -551.6587282532 0.018802 0.153E-01
1 -551.7102387877 0.016770 0.303E-03
2 -551.7112267299 0.017144 0.205E-04
3 -551.7112858979 0.017048 0.189E-05
4 -551.7112900244 0.017037 0.738E-07
5 -551.7112902630 0.017034 0.381E-08
6 -551.7112902757 0.017033 0.219E-09
7 -551.7112902765 0.017033 0.140E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.655663 GB ] [ VIRT MEM : 13.131233 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.149554 s ] [ CPU TIME: 1756.803054 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.655663 GB ] [ VIRT MEM : 13.131233 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.149810 s ] [ CPU TIME: 1756.839370 s ] <<<<< ..
* Energy of state 1 -551.7112902764986
* S^2 of state 1 0.1703276030676810E-01
* Saved determinants 2560
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.655796 GB ] [ VIRT MEM : 13.131233 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.471395 s ] [ CPU TIME: 1796.864935 s ] <<<<< ..
* Number of generators 2560
* Number of comb teeth 69
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.655796 GB ] [ VIRT MEM : 13.131233 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.476506 s ] [ CPU TIME: 1797.517725 s ] <<<<< ..
* Number of selectors 2560
* pt2_n_tasks_max 1
* PT2 Energy denominator -551.7112902764986
.. >>>>> [ RES MEM : 1.655891 GB ] [ VIRT MEM : 13.131233 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.482615 s ] [ CPU TIME: 1798.298899 s ] <<<<< ..
* Number of generators 2560
* Number of comb teeth 69
.. >>>>> [ RES MEM : 1.655891 GB ] [ VIRT MEM : 13.131233 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.487087 s ] [ CPU TIME: 1798.868602 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) 0.5760233551263809E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -551.934007 0.940E-03 0.976876 0.691E-02 0.055703 0.129E-03 2.0572
69 -551.934099 0.274E-04 0.976658 0.220E-03 0.055739 0.398E-05 3.0928
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
5.573801986160970E-002
-------
.. >>>>> [ RES MEM : 1.675625 GB ] [ VIRT MEM : 13.161293 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.827464 s ] [ CPU TIME: 2222.784387 s ] <<<<< ..
* Number of generators 2560
* Number of comb teeth 69
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.675625 GB ] [ VIRT MEM : 13.161293 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.832382 s ] [ CPU TIME: 2223.420468 s ] <<<<< ..
* Number of selectors 2560
* pt2_n_tasks_max 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.6490362453116312
Summary at N_det = 2560
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.71129028
# PT2 -0.22280990 0.00001845
# rPT2 -0.21104658 0.00001747
#
# E+PT2 -551.93410018 0.00001845
# E+rPT2 -551.92233686 0.00001747
# ============ =============================
N_det = 2560
N_states = 1
* State 1
< S^2 > = 1.703276030676810E-002
E = -551.711290276499
Variance = 0.976704096027403 +/- 1.321828543180874E-004
PT norm = 0.236089008345602 +/- 6.150272433203908E-006
PT2 = -0.222809902325986 +/- 1.844731541374051E-005
rPT2 = -0.211046583654525 +/- 1.747338361098207E-005
E+PT2 = -551.934100178825 +/- 1.844731541374051E-005
E+rPT2 = -551.922336860153 +/- 1.747338361098207E-005
-----
Energy components
=================
State 1
---------
Vnn = 202.700650649077
Ven = -1710.61972776597
Vee = 404.446734467141
Vecp = 0.000000000000000E+000
T = 551.761052373250
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2486 -552.00664248
-0.2880 -551.99954468
-0.3278 -551.99370247
-0.3641 -551.98969199
-0.3897 -551.98759427
-0.4148 -551.98750558
-0.4349 -551.98966328
=========== ===================
* Number of unique alpha determinants 1075
* Number of unique beta determinants 1076
.. >>>>> [ RES MEM : 1.676140 GB ] [ VIRT MEM : 13.161293 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.894146 s ] [ CPU TIME: 2231.333106 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) 0.1296304538846016E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -551.7112902765 0.017033 0.148E-01
1 -551.7635404832 0.014759 0.330E-03
2 -551.7646551244 0.015157 0.364E-04
3 -551.7647277187 0.015111 0.415E-05
4 -551.7647359649 0.015132 0.245E-06
5 -551.7647367934 0.015145 0.238E-07
6 -551.7647368728 0.015149 0.179E-08
7 -551.7647368790 0.015150 0.109E-09
8 -551.7647368794 0.015150 0.784E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.680733 GB ] [ VIRT MEM : 13.161293 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.961461 s ] [ CPU TIME: 2239.991435 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.680733 GB ] [ VIRT MEM : 13.161293 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.961775 s ] [ CPU TIME: 2240.036935 s ] <<<<< ..
* Energy of state 1 -551.7647368793706
* S^2 of state 1 0.1514969728280078E-01
* Saved determinants 5120
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.680809 GB ] [ VIRT MEM : 13.161293 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.304701 s ] [ CPU TIME: 2281.159424 s ] <<<<< ..
* Number of generators 5120
* Number of comb teeth 85
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.680809 GB ] [ VIRT MEM : 13.161293 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.308948 s ] [ CPU TIME: 2281.699713 s ] <<<<< ..
* Number of selectors 5120
* pt2_n_tasks_max 1
* PT2 Energy denominator -551.7647368793706
.. >>>>> [ RES MEM : 1.680946 GB ] [ VIRT MEM : 13.161293 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.312734 s ] [ CPU TIME: 2282.187251 s ] <<<<< ..
* Number of generators 5120
* Number of comb teeth 85
.. >>>>> [ RES MEM : 1.680946 GB ] [ VIRT MEM : 13.161293 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.315469 s ] [ CPU TIME: 2282.535353 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) 0.1067100778222084
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -551.946517 0.693E-03 0.860590 0.411E-02 0.042339 0.124E-03 3.5697
69 -551.947043 0.305E-04 0.864569 0.272E-03 0.042415 0.365E-05 4.5921
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
4.241305245455529E-002
-------
.. >>>>> [ RES MEM : 1.767582 GB ] [ VIRT MEM : 13.247459 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.183167 s ] [ CPU TIME: 2902.071175 s ] <<<<< ..
* Number of generators 5120
* Number of comb teeth 85
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.767582 GB ] [ VIRT MEM : 13.247459 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.186354 s ] [ CPU TIME: 2902.484838 s ] <<<<< ..
* Number of selectors 5120
* pt2_n_tasks_max 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.7173074378349865
Summary at N_det = 5120
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.76473688
# PT2 -0.18229385 0.00002992
# rPT2 -0.17487679 0.00002870
#
# E+PT2 -551.94703073 0.00002992
# E+rPT2 -551.93961367 0.00002870
# ============ =============================
N_det = 5120
N_states = 1
* State 1
< S^2 > = 1.514969728280078E-002
E = -551.764736879371
Variance = 0.864497553009911 +/- 2.592904027757186E-004
PT norm = 0.205944294542372 +/- 8.938333292392484E-006
PT2 = -0.182293850777624 +/- 2.991879127360006E-005
rPT2 = -0.174876792216271 +/- 2.870147414515840E-005
E+PT2 = -551.947030730148 +/- 2.991879127360006E-005
E+rPT2 = -551.939613671587 +/- 2.870147414515840E-005
-----
Energy components
=================
State 1
---------
Vnn = 202.700650649077
Ven = -1710.62845108053
Vee = 404.379684075709
Vecp = 0.000000000000000E+000
T = 551.783379476371
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2110 -552.02314507
-0.2486 -552.01564696
-0.2880 -552.00856072
-0.3278 -552.00245397
-0.3641 -551.99793062
-0.3897 -551.99523987
-0.4148 -551.99422381
=========== ===================
* Number of unique alpha determinants 2077
* Number of unique beta determinants 2077
.. >>>>> [ RES MEM : 1.770016 GB ] [ VIRT MEM : 13.247459 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.335137 s ] [ CPU TIME: 2921.492453 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) 0.2538885921239853E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -551.7647368794 0.015150 0.126E-01
1 -551.8107482664 0.011098 0.321E-03
2 -551.8118199385 0.011511 0.383E-04
3 -551.8118985139 0.011572 0.338E-05
4 -551.8119097484 0.011638 0.386E-06
5 -551.8119110588 0.011665 0.320E-07
6 -551.8119111696 0.011670 0.290E-08
7 -551.8119111799 0.011670 0.293E-09
8 -551.8119111809 0.011670 0.282E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.778675 GB ] [ VIRT MEM : 13.257248 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.427917 s ] [ CPU TIME: 2933.362725 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.775623 GB ] [ VIRT MEM : 13.252354 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.428776 s ] [ CPU TIME: 2933.477519 s ] <<<<< ..
* Energy of state 1 -551.8119111809148
* S^2 of state 1 0.1166977609615815E-01
* Saved determinants 10240
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.774143 GB ] [ VIRT MEM : 13.248444 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.850943 s ] [ CPU TIME: 2983.782029 s ] <<<<< ..
* Number of generators 10240
* Number of comb teeth 97
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.774143 GB ] [ VIRT MEM : 13.248444 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.855341 s ] [ CPU TIME: 2984.348401 s ] <<<<< ..
* Number of selectors 10240
* pt2_n_tasks_max 2
* PT2 Energy denominator -551.8119111809148
.. >>>>> [ RES MEM : 1.775429 GB ] [ VIRT MEM : 13.248444 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.858893 s ] [ CPU TIME: 2984.803946 s ] <<<<< ..
* Number of generators 10240
* Number of comb teeth 97
.. >>>>> [ RES MEM : 1.775429 GB ] [ VIRT MEM : 13.248444 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.860430 s ] [ CPU TIME: 2985.000586 s ] <<<<< ..
* Number of selectors 10240
* pt2_n_tasks_max 2
* Number of tasks 10555
* Number of fragmented tasks 315
* Number of threads for PT2 128
* Memory (Gb) 0.2049912840127945
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -551.958185 0.322E-03 0.753432 0.202E-02 0.031362 0.499E-04 3.7599
30 -551.958891 0.957E-04 0.759853 0.590E-03 0.031434 0.178E-04 4.9046
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
3.143224155025895E-002
-------
.. >>>>> [ RES MEM : 2.023762 GB ] [ VIRT MEM : 13.509689 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.328238 s ] [ CPU TIME: 3679.572556 s ] <<<<< ..
* Number of generators 10240
* Number of comb teeth 97
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.023762 GB ] [ VIRT MEM : 13.509689 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.330376 s ] [ CPU TIME: 3679.850898 s ] <<<<< ..
* Number of selectors 10240
* pt2_n_tasks_max 2
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.7750477846460549
Summary at N_det = 10240
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.81191118
# PT2 -0.14696139 0.00010574
# rPT2 -0.14248284 0.00010251
#
# E+PT2 -551.95887257 0.00010574
# E+rPT2 -551.95439402 0.00010251
# ============ =============================
N_det = 10240
N_states = 1
* State 1
< S^2 > = 1.166977609615815E-002
E = -551.811911180915
Variance = 0.759667960150347 +/- 7.361817781961357E-004
PT norm = 0.177291402922587 +/- 4.790940771849433E-005
PT2 = -0.146961392197126 +/- 1.057372407847179E-004
rPT2 = -0.142482837240225 +/- 1.025149656227472E-004
E+PT2 = -551.958872573112 +/- 1.057372407847179E-004
E+rPT2 = -551.954394018155 +/- 1.025149656227472E-004
-----
Energy components
=================
State 1
---------
Vnn = 202.700650649077
Ven = -1710.62436470115
Vee = 404.313262536312
Vecp = 0.000000000000000E+000
T = 551.798540334848
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1749 -552.01940447
-0.2110 -552.02116852
-0.2486 -552.01767027
-0.2880 -552.01270715
-0.3278 -552.00770422
-0.3641 -552.00360915
-0.3897 -552.00093807
=========== ===================
* Number of unique alpha determinants 3981
* Number of unique beta determinants 3983
.. >>>>> [ RES MEM : 2.025902 GB ] [ VIRT MEM : 13.505779 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.412448 s ] [ CPU TIME: 3690.299014 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) 0.4973658919334412E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -551.8119111809 0.011670 0.957E-02
1 -551.8482721896 0.007833 0.296E-03
2 -551.8492102354 0.007956 0.518E-04
3 -551.8492970756 0.007881 0.383E-05
4 -551.8493090901 0.007841 0.401E-06
5 -551.8493105103 0.007829 0.444E-07
6 -551.8493106741 0.007826 0.527E-08
7 -551.8493106943 0.007824 0.688E-09
8 -551.8493106968 0.007824 0.776E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.042789 GB ] [ VIRT MEM : 13.532166 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.764621 s ] [ CPU TIME: 3735.228213 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.033638 GB ] [ VIRT MEM : 13.516525 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.766321 s ] [ CPU TIME: 3735.450854 s ] <<<<< ..
* Energy of state 1 -551.8493106968299
* S^2 of state 1 0.7823809368496519E-02
* Saved determinants 20480
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.034359 GB ] [ VIRT MEM : 13.516525 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31.657772 s ] [ CPU TIME: 3822.929712 s ] <<<<< ..
* Number of generators 20480
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.034359 GB ] [ VIRT MEM : 13.516525 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31.663753 s ] [ CPU TIME: 3823.696417 s ] <<<<< ..
* Number of selectors 20480
* pt2_n_tasks_max 3
* PT2 Energy denominator -551.8493106968299
.. >>>>> [ RES MEM : 2.026539 GB ] [ VIRT MEM : 13.508068 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31.670258 s ] [ CPU TIME: 3824.527110 s ] <<<<< ..
* Number of generators 20480
* Number of comb teeth 100
.. >>>>> [ RES MEM : 2.022987 GB ] [ VIRT MEM : 13.504333 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31.671884 s ] [ CPU TIME: 3824.738776 s ] <<<<< ..
* Number of selectors 20480
* pt2_n_tasks_max 3
* Number of tasks 21202
* Number of fragmented tasks 361
* Number of threads for PT2 128
* Memory (Gb) 0.4014867529273033
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -551.970512 0.854E-03 0.681952 0.336E-02 0.023664 0.199E-03 5.3431
27 -551.969970 0.115E-03 0.679112 0.929E-03 0.023561 0.180E-04 6.8476
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
2.356681471199299E-002
-------
.. >>>>> [ RES MEM : 2.441933 GB ] [ VIRT MEM : 13.909252 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39.289525 s ] [ CPU TIME: 4796.013380 s ] <<<<< ..
* Number of generators 20480
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.441933 GB ] [ VIRT MEM : 13.909252 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39.290771 s ] [ CPU TIME: 4796.176751 s ] <<<<< ..
* Number of selectors 20480
* pt2_n_tasks_max 3
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8174949789162040
Summary at N_det = 20480
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.84931070
# PT2 -0.12072392 0.00012862
# rPT2 -0.11794434 0.00012565
#
# E+PT2 -551.97003461 0.00012862
# E+rPT2 -551.96725504 0.00012565
# ============ =============================
N_det = 20480
N_states = 1
* State 1
< S^2 > = 7.823809368496519E-003
E = -551.849310696830
Variance = 0.679687339240839 +/- 1.162301713016617E-003
PT norm = 0.153514868048645 +/- 5.663374438409482E-005
PT2 = -0.120723915702106 +/- 1.286151489962180E-004
rPT2 = -0.117944343219133 +/- 1.256538871206050E-004
E+PT2 = -551.970034612532 +/- 1.286151489962180E-004
E+rPT2 = -551.967255040049 +/- 1.256538871206050E-004
-----
Energy components
=================
State 1
---------
Vnn = 202.700650649077
Ven = -1710.57602392751
Vee = 404.231881954499
Vecp = 0.000000000000000E+000
T = 551.794180627106
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1425 -552.02907158
-0.1749 -552.02398195
-0.2110 -552.02329087
-0.2486 -552.02037404
-0.2880 -552.01629777
-0.3278 -552.01199705
-0.3641 -552.00829431
=========== ===================
* Number of unique alpha determinants 7564
* Number of unique beta determinants 7560
.. >>>>> [ RES MEM : 2.444874 GB ] [ VIRT MEM : 13.909252 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39.524396 s ] [ CPU TIME: 4825.920207 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) 0.9721954539418221E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -551.8493106968 0.007824 0.671E-02
1 -551.8767263400 0.005396 0.266E-03
2 -551.8773993481 0.005436 0.571E-04
3 -551.8774738640 0.005396 0.381E-05
4 -551.8774851883 0.005376 0.538E-06
5 -551.8774869272 0.005369 0.577E-07
6 -551.8774871406 0.005365 0.827E-08
7 -551.8774871738 0.005363 0.143E-08
8 -551.8774871796 0.005362 0.226E-09
9 -551.8774871804 0.005362 0.309E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.479912 GB ] [ VIRT MEM : 13.962975 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40.186534 s ] [ CPU TIME: 4910.612610 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.459770 GB ] [ VIRT MEM : 13.930740 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40.189568 s ] [ CPU TIME: 4911.005867 s ] <<<<< ..
* Energy of state 1 -551.8774871803895
* S^2 of state 1 0.5361597074748471E-02
* Saved determinants 40960
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.439617 GB ] [ VIRT MEM : 13.910133 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40.803365 s ] [ CPU TIME: 4971.866215 s ] <<<<< ..
* Number of generators 40960
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.439617 GB ] [ VIRT MEM : 13.910133 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40.812800 s ] [ CPU TIME: 4973.075666 s ] <<<<< ..
* Number of selectors 40960
* pt2_n_tasks_max 5
* PT2 Energy denominator -551.8774871803895
.. >>>>> [ RES MEM : 2.442097 GB ] [ VIRT MEM : 13.913868 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40.821774 s ] [ CPU TIME: 4974.223848 s ] <<<<< ..
* Number of generators 40960
* Number of comb teeth 100
.. >>>>> [ RES MEM : 2.438362 GB ] [ VIRT MEM : 13.910133 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40.823615 s ] [ CPU TIME: 4974.461845 s ] <<<<< ..
* Number of selectors 40960
* pt2_n_tasks_max 5
* Number of tasks 47201
* Number of fragmented tasks 5104
* Number of threads for PT2 128
* Memory (Gb) 0.7944775119423866
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -551.979804 0.834E-03 0.621481 0.726E-02 0.018266 0.111E-03 5.9605
18 -551.979435 0.373E-03 0.615442 0.338E-02 0.018286 0.429E-04 7.1941
22 -551.979517 0.280E-03 0.616016 0.256E-02 0.018299 0.329E-04 8.2595
27 -551.979453 0.231E-03 0.615511 0.206E-02 0.018290 0.282E-04 9.3160
32 -551.979648 0.191E-03 0.616803 0.162E-02 0.018321 0.261E-04 10.7225
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.832621029349073E-002
-------
.. >>>>> [ RES MEM : 2.957809 GB ] [ VIRT MEM : 14.418400 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52.123905 s ] [ CPU TIME: 6412.256472 s ] <<<<< ..
* Number of generators 40960
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.957809 GB ] [ VIRT MEM : 14.418400 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52.125244 s ] [ CPU TIME: 6412.431338 s ] <<<<< ..
* Number of selectors 40960
* pt2_n_tasks_max 5
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8471981687350023
Summary at N_det = 40960
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.87748718
# PT2 -0.10220773 0.00017650
# rPT2 -0.10036835 0.00017332
#
# E+PT2 -551.97969491 0.00017650
# E+rPT2 -551.97785554 0.00017332
# ============ =============================
N_det = 40960
N_states = 1
* State 1
< S^2 > = 5.361597074748471E-003
E = -551.877487180389
Variance = 0.617196675472153 +/- 1.483354700886578E-003
PT norm = 0.135374333954006 +/- 9.193048138544118E-005
PT2 = -0.102207726413622 +/- 1.764987237683673E-004
rPT2 = -0.100368354836084 +/- 1.733223813590134E-004
E+PT2 = -551.979694906803 +/- 1.764987237683673E-004
E+rPT2 = -551.977855535226 +/- 1.733223813590134E-004
-----
Energy components
=================
State 1
---------
Vnn = 202.700650649077
Ven = -1710.61837333064
Vee = 404.217215998620
Vecp = 0.000000000000000E+000
T = 551.823019502555
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1179 -552.03839007
-0.1425 -552.03324759
-0.1749 -552.02811093
-0.2110 -552.02626055
-0.2486 -552.02337688
-0.2880 -552.01969109
-0.3278 -552.01580286
=========== ===================
* Number of unique alpha determinants 14111
* Number of unique beta determinants 14107
.. >>>>> [ RES MEM : 2.963463 GB ] [ VIRT MEM : 14.418400 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52.449736 s ] [ CPU TIME: 6453.822566 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) 0.1889573633670807
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -551.8774871804 0.005362 0.462E-02
1 -551.8979581045 0.003928 0.257E-03
2 -551.8984918843 0.004028 0.531E-04
3 -551.8985631789 0.004037 0.353E-05
4 -551.8985735527 0.004035 0.425E-06
5 -551.8985750415 0.004036 0.481E-07
6 -551.8985752301 0.004036 0.668E-08
7 -551.8985752585 0.004035 0.119E-08
8 -551.8985752634 0.004034 0.224E-09
9 -551.8985752644 0.004034 0.385E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.056660 GB ] [ VIRT MEM : 14.525833 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54.076374 s ] [ CPU TIME: 6661.497161 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.016422 GB ] [ VIRT MEM : 14.461372 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54.081669 s ] [ CPU TIME: 6662.178370 s ] <<<<< ..
* Energy of state 1 -551.8985752643820
* S^2 of state 1 0.4034181769029780E-02
* Saved determinants 81920
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.980442 GB ] [ VIRT MEM : 14.418400 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 55.314323 s ] [ CPU TIME: 6768.352065 s ] <<<<< ..
* Number of generators 81920
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.980881 GB ] [ VIRT MEM : 14.418400 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 55.331583 s ] [ CPU TIME: 6770.562436 s ] <<<<< ..
* Number of selectors 81920
* pt2_n_tasks_max 9
* PT2 Energy denominator -551.8985752643820
.. >>>>> [ RES MEM : 2.992378 GB ] [ VIRT MEM : 14.428188 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 55.350013 s ] [ CPU TIME: 6772.919748 s ] <<<<< ..
* Number of generators 81920
* Number of comb teeth 100
.. >>>>> [ RES MEM : 2.992378 GB ] [ VIRT MEM : 14.428188 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 55.351451 s ] [ CPU TIME: 6773.107607 s ] <<<<< ..
* Number of selectors 81920
* pt2_n_tasks_max 9
* Number of tasks 96734
* Number of fragmented tasks 6222
* Number of threads for PT2 128
* Memory (Gb) 1.580459029972553
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -551.985831 0.963E-03 0.551516 0.608E-02 0.014687 0.177E-03 7.7810
4 -551.986603 0.101E-02 0.559486 0.956E-02 0.014749 0.119E-03 9.3860
5 -551.986534 0.831E-03 0.559631 0.752E-02 0.014721 0.988E-04 10.8583
6 -551.987015 0.839E-03 0.562079 0.658E-02 0.014811 0.124E-03 12.4029
7 -551.987119 0.711E-03 0.562986 0.559E-02 0.014821 0.104E-03 13.8257
8 -551.986972 0.588E-03 0.562139 0.465E-02 0.014798 0.862E-04 15.4071
9 -551.987047 0.473E-03 0.563637 0.415E-02 0.014787 0.657E-04 16.6842
12 -551.987310 0.438E-03 0.565248 0.363E-02 0.014834 0.678E-04 18.3859
14 -551.987108 0.400E-03 0.562299 0.353E-02 0.014838 0.572E-04 20.1734
17 -551.987181 0.335E-03 0.562256 0.312E-02 0.014860 0.482E-04 21.5146
19 -551.987055 0.308E-03 0.562106 0.273E-02 0.014825 0.497E-04 23.4590
20 -551.987106 0.324E-03 0.562787 0.280E-02 0.014825 0.504E-04 24.7007
23 -551.987027 0.276E-03 0.562510 0.240E-02 0.014808 0.401E-04 25.7251
25 -551.987124 0.273E-03 0.563334 0.238E-02 0.014820 0.386E-04 27.0152
27 -551.987103 0.250E-03 0.562889 0.211E-02 0.014823 0.352E-04 28.4563
29 -551.987174 0.247E-03 0.562971 0.198E-02 0.014843 0.376E-04 30.3356
31 -551.987126 0.240E-03 0.562551 0.178E-02 0.014838 0.378E-04 31.6818
33 -551.987206 0.240E-03 0.563258 0.180E-02 0.014848 0.368E-04 32.9977
35 -551.987096 0.232E-03 0.562219 0.180E-02 0.014837 0.346E-04 34.2975
38 -551.987110 0.202E-03 0.562214 0.155E-02 0.014841 0.308E-04 35.4786
40 -551.987265 0.197E-03 0.563291 0.148E-02 0.014864 0.300E-04 36.4826
42 -551.987334 0.194E-03 0.564104 0.154E-02 0.014868 0.284E-04 37.8779
45 -551.987370 0.195E-03 0.564334 0.151E-02 0.014874 0.295E-04 39.4279
48 -551.987289 0.180E-03 0.563832 0.141E-02 0.014861 0.270E-04 40.6303
51 -551.987278 0.148E-03 0.563699 0.126E-02 0.014861 0.204E-04 42.0803
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.486056181127073E-002
-------
.. >>>>> [ RES MEM : 4.238880 GB ] [ VIRT MEM : 15.705467 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 98.464370 s ] [ CPU TIME: 12274.134090 s ] <<<<< ..
* Number of generators 81920
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.238880 GB ] [ VIRT MEM : 15.705467 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 98.466493 s ] [ CPU TIME: 12274.408051 s ] <<<<< ..
* Number of selectors 81920
* pt2_n_tasks_max 9
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8685549193752202
Summary at N_det = 81920
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.89857526
# PT2 -0.08870747 0.00014377
# rPT2 -0.08740853 0.00014166
#
# E+PT2 -551.98728273 0.00014377
# E+rPT2 -551.98598379 0.00014166
# ============ =============================
N_det = 81920
N_states = 1
* State 1
< S^2 > = 4.034181769029780E-003
E = -551.898575264382
Variance = 0.563741940373355 +/- 1.222028508876224E-003
PT norm = 0.121903904003402 +/- 8.079982714818093E-005
PT2 = -8.870746623153417E-002 +/- 1.437674252320698E-004
rPT2 = -8.740852642181075E-002 +/- 1.416622446885523E-004
E+PT2 = -551.987282730614 +/- 1.437674252320698E-004
E+rPT2 = -551.985983790804 +/- 1.416622446885523E-004
-----
Energy components
=================
State 1
---------
Vnn = 202.700650649077
Ven = -1710.62300543015
Vee = 404.178984890178
Vecp = 0.000000000000000E+000
T = 551.844794626517
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1004 -552.04080541
-0.1179 -552.03947493
-0.1425 -552.03557958
-0.1749 -552.03096363
-0.2110 -552.02871538
-0.2486 -552.02590196
-0.2880 -552.02249852
=========== ===================
* Number of unique alpha determinants 25720
* Number of unique beta determinants 25716
.. >>>>> [ RES MEM : 4.233173 GB ] [ VIRT MEM : 15.691570 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 99.186663 s ] [ CPU TIME: 12366.514044 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) 0.3646383322775364
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -551.8985752644 0.004034 0.321E-02
1 -551.9144929954 0.003045 0.265E-03
2 -551.9149408876 0.003115 0.451E-04
3 -551.9150137400 0.003124 0.372E-05
4 -551.9150265445 0.003113 0.471E-06
5 -551.9150287642 0.003110 0.801E-07
6 -551.9150291288 0.003110 0.146E-07
7 -551.9150291947 0.003110 0.250E-08
8 -551.9150292054 0.003110 0.417E-09
9 -551.9150292072 0.003110 0.695E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.228428 GB ] [ VIRT MEM : 15.750351 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 104.751759 s ] [ CPU TIME: 13079.399729 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.069733 GB ] [ VIRT MEM : 15.535496 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 104.769481 s ] [ CPU TIME: 13081.685873 s ] <<<<< ..
* Energy of state 1 -551.9150292071738
* S^2 of state 1 0.3109803679133263E-02
* Saved determinants 163840
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 4.063179 GB ] [ VIRT MEM : 15.535496 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 106.056125 s ] [ CPU TIME: 13164.550105 s ] <<<<< ..
* Number of generators 163840
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.065216 GB ] [ VIRT MEM : 15.535496 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 106.101633 s ] [ CPU TIME: 13170.375217 s ] <<<<< ..
* Number of selectors 163840
* pt2_n_tasks_max 17
* PT2 Energy denominator -551.9150292071738
.. >>>>> [ RES MEM : 4.082127 GB ] [ VIRT MEM : 15.551014 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 106.134871 s ] [ CPU TIME: 13174.627132 s ] <<<<< ..
* Number of generators 163840
* Number of comb teeth 100
.. >>>>> [ RES MEM : 4.082882 GB ] [ VIRT MEM : 15.551014 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 106.137838 s ] [ CPU TIME: 13175.008431 s ] <<<<< ..
* Number of selectors 163840
* pt2_n_tasks_max 17
* Number of tasks 190747
* Number of fragmented tasks 7188
* Number of threads for PT2 128
* Memory (Gb) 3.152422066032886
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -551.994208 0.118E-02 0.523694 0.865E-02 0.012584 0.193E-03 18.8275
4 -551.993725 0.973E-03 0.518998 0.776E-02 0.012538 0.151E-03 23.1391
5 -551.993762 0.632E-03 0.519810 0.566E-02 0.012536 0.882E-04 27.1419
6 -551.993794 0.510E-03 0.519418 0.458E-02 0.012553 0.732E-04 30.6233
7 -551.993678 0.444E-03 0.518153 0.405E-02 0.012544 0.620E-04 34.0498
8 -551.993681 0.413E-03 0.518096 0.369E-02 0.012546 0.568E-04 38.0037
9 -551.993797 0.354E-03 0.518975 0.321E-02 0.012563 0.492E-04 40.9076
11 -551.993641 0.303E-03 0.517590 0.283E-02 0.012551 0.394E-04 43.0235
12 -551.994022 0.348E-03 0.521035 0.344E-02 0.012589 0.401E-04 45.0887
13 -551.994198 0.367E-03 0.522363 0.344E-02 0.012615 0.454E-04 46.2955
14 -551.994265 0.346E-03 0.523225 0.330E-02 0.012616 0.419E-04 48.4638
15 -551.994293 0.319E-03 0.523479 0.305E-02 0.012617 0.395E-04 49.9185
17 -551.994370 0.261E-03 0.524534 0.272E-02 0.012622 0.316E-04 51.2810
18 -551.994345 0.247E-03 0.524348 0.257E-02 0.012617 0.301E-04 53.3103
19 -551.994249 0.253E-03 0.523539 0.256E-02 0.012607 0.302E-04 56.0923
20 -551.994187 0.237E-03 0.523292 0.244E-02 0.012593 0.285E-04 58.1771
22 -551.994187 0.211E-03 0.523448 0.226E-02 0.012589 0.259E-04 59.7967
23 -551.994119 0.213E-03 0.522713 0.228E-02 0.012584 0.253E-04 61.0963
24 -551.994067 0.213E-03 0.522298 0.222E-02 0.012577 0.254E-04 62.4517
26 -551.993957 0.212E-03 0.521312 0.215E-02 0.012565 0.255E-04 64.1147
27 -551.993896 0.202E-03 0.520659 0.202E-02 0.012560 0.250E-04 66.9294
28 -551.993900 0.195E-03 0.520924 0.197E-02 0.012556 0.244E-04 69.1248
29 -551.993917 0.204E-03 0.521074 0.204E-02 0.012557 0.233E-04 71.6648
30 -551.993907 0.194E-03 0.521016 0.184E-02 0.012556 0.248E-04 73.2847
32 -551.993921 0.173E-03 0.521076 0.158E-02 0.012559 0.241E-04 76.2897
33 -551.993897 0.167E-03 0.520936 0.151E-02 0.012554 0.232E-04 77.5197
34 -551.993934 0.167E-03 0.521132 0.148E-02 0.012562 0.238E-04 79.2615
35 -551.994004 0.176E-03 0.522056 0.160E-02 0.012564 0.245E-04 80.7594
37 -551.993997 0.174E-03 0.522027 0.167E-02 0.012563 0.215E-04 82.2185
39 -551.994018 0.170E-03 0.522206 0.166E-02 0.012565 0.209E-04 83.5150
40 -551.994098 0.184E-03 0.522983 0.180E-02 0.012572 0.216E-04 84.5946
41 -551.994064 0.180E-03 0.522692 0.174E-02 0.012568 0.212E-04 86.0682
42 -551.994033 0.172E-03 0.522307 0.165E-02 0.012567 0.210E-04 87.7380
43 -551.994021 0.168E-03 0.522225 0.161E-02 0.012565 0.206E-04 89.4476
45 -551.993997 0.173E-03 0.522022 0.164E-02 0.012562 0.211E-04 90.8638
47 -551.994028 0.171E-03 0.522187 0.163E-02 0.012568 0.205E-04 92.5464
49 -551.994051 0.165E-03 0.522367 0.157E-02 0.012570 0.201E-04 94.0782
50 -551.994158 0.184E-03 0.523193 0.172E-02 0.012585 0.213E-04 95.5622
52 -551.994082 0.186E-03 0.522503 0.173E-02 0.012577 0.213E-04 96.9840
54 -551.994015 0.166E-03 0.521897 0.156E-02 0.012570 0.190E-04 98.5515
56 -551.994030 0.156E-03 0.522022 0.147E-02 0.012571 0.175E-04 99.6224
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.257020394194363E-002
-------
.. >>>>> [ RES MEM : 5.760456 GB ] [ VIRT MEM : 17.230679 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 207.703716 s ] [ CPU TIME: 26130.616678 s ] <<<<< ..
* Number of generators 163840
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.760456 GB ] [ VIRT MEM : 17.230679 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 207.707608 s ] [ CPU TIME: 26131.115870 s ] <<<<< ..
* Number of selectors 163840
* pt2_n_tasks_max 17
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8839157326916053
Summary at N_det = 163840
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.91502921
# PT2 -0.07899392 0.00015336
# rPT2 -0.07801328 0.00015146
#
# E+PT2 -551.99402313 0.00015336
# E+rPT2 -551.99304248 0.00015146
# ============ =============================
N_det = 163840
N_states = 1
* State 1
< S^2 > = 3.109803679133263E-003
E = -551.915029207174
Variance = 0.521971641968840 +/- 1.443683943048142E-003
PT norm = 0.112116920854720 +/- 7.693063599844977E-005
PT2 = -7.899391794670958E-002 +/- 1.533601609609104E-004
rPT2 = -7.801327516767298E-002 +/- 1.514563240789410E-004
E+PT2 = -551.994023125121 +/- 1.533601609609104E-004
E+rPT2 = -551.993042482341 +/- 1.514563240789410E-004
-----
Energy components
=================
State 1
---------
Vnn = 202.700650649077
Ven = -1710.60894831869
Vee = 404.136549603748
Vecp = 0.000000000000000E+000
T = 551.856718858694
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0874 -552.05165418
-0.1004 -552.04553314
-0.1179 -552.04244060
-0.1425 -552.03837180
-0.1749 -552.03380989
-0.2110 -552.03123443
-0.2486 -552.02840060
=========== ===================
* Number of unique alpha determinants 44092
* Number of unique beta determinants 44086
.. >>>>> [ RES MEM : 4.344322 GB ] [ VIRT MEM : 15.794960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 209.704436 s ] [ CPU TIME: 26383.059601 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) 0.6905639357864857
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -551.9150292072 0.003110 0.240E-02
1 -551.9281465762 0.002669 0.252E-03
2 -551.9285021886 0.002757 0.319E-04
3 -551.9285638146 0.002789 0.273E-05
4 -551.9285749769 0.002791 0.431E-06
5 -551.9285772395 0.002795 0.922E-07
6 -551.9285776927 0.002797 0.190E-07
7 -551.9285777842 0.002797 0.342E-08
8 -551.9285777996 0.002797 0.553E-09
9 -551.9285778020 0.002797 0.865E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.158516 GB ] [ VIRT MEM : 15.722866 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 223.947091 s ] [ CPU TIME: 28207.041162 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.841122 GB ] [ VIRT MEM : 15.293167 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 223.978495 s ] [ CPU TIME: 28211.064078 s ] <<<<< ..
* Energy of state 1 -551.9285778020129
* S^2 of state 1 0.2796695161905602E-02
* Saved determinants 327680
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 3.781334 GB ] [ VIRT MEM : 15.240074 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 226.258960 s ] [ CPU TIME: 28308.417515 s ] <<<<< ..
* Number of generators 327680
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.781338 GB ] [ VIRT MEM : 15.240074 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 226.350178 s ] [ CPU TIME: 28320.095869 s ] <<<<< ..
* Number of selectors 327680
* pt2_n_tasks_max 33
* PT2 Energy denominator -551.9285778020129
.. >>>>> [ RES MEM : 3.754749 GB ] [ VIRT MEM : 15.217247 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 226.467166 s ] [ CPU TIME: 28335.068340 s ] <<<<< ..
* Number of generators 327680
* Number of comb teeth 100
.. >>>>> [ RES MEM : 3.754776 GB ] [ VIRT MEM : 15.217247 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 226.472367 s ] [ CPU TIME: 28335.734567 s ] <<<<< ..
* Number of selectors 327680
* pt2_n_tasks_max 33
* Number of tasks 370984
* Number of fragmented tasks 7907
* Number of threads for PT2 128
* Memory (Gb) 6.296348138153553
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -551.998569 0.683E-03 0.470287 0.441E-02 0.010847 0.116E-03 45.8882
4 -551.998170 0.652E-03 0.468916 0.329E-02 0.010757 0.130E-03 55.0089
5 -551.998302 0.451E-03 0.470608 0.295E-02 0.010763 0.819E-04 62.6156
6 -551.998927 0.752E-03 0.475672 0.584E-02 0.010846 0.109E-03 71.8078
7 -551.999347 0.768E-03 0.479244 0.615E-02 0.010892 0.103E-03 78.1232
8 -551.999301 0.679E-03 0.479045 0.544E-02 0.010885 0.898E-04 86.2967
9 -551.999918 0.853E-03 0.485034 0.762E-02 0.010943 0.983E-04 94.0200
10 -552.000079 0.780E-03 0.486998 0.712E-02 0.010952 0.882E-04 95.3889
11 -552.000230 0.720E-03 0.488358 0.658E-02 0.010968 0.812E-04 97.4695
12 -552.000105 0.659E-03 0.487600 0.600E-02 0.010947 0.751E-04 102.3993
13 -551.999944 0.686E-03 0.485718 0.631E-02 0.010939 0.752E-04 104.4209
14 -551.999988 0.636E-03 0.486022 0.584E-02 0.010946 0.698E-04 109.5114
15 -552.000156 0.623E-03 0.486993 0.555E-02 0.010975 0.740E-04 112.8134
17 -552.000193 0.582E-03 0.487413 0.534E-02 0.010977 0.665E-04 115.4973
18 -552.000011 0.596E-03 0.485854 0.536E-02 0.010956 0.684E-04 118.1975
19 -552.000018 0.563E-03 0.485934 0.507E-02 0.010957 0.647E-04 124.3376
20 -551.999939 0.531E-03 0.485072 0.485E-02 0.010952 0.598E-04 129.4994
22 -551.999750 0.520E-03 0.483463 0.473E-02 0.010931 0.580E-04 132.4937
23 -551.999646 0.508E-03 0.482724 0.458E-02 0.010916 0.575E-04 133.9422
24 -551.999881 0.529E-03 0.484583 0.466E-02 0.010948 0.624E-04 136.2857
25 -551.999814 0.511E-03 0.484060 0.450E-02 0.010940 0.604E-04 137.7879
26 -551.999893 0.497E-03 0.484770 0.438E-02 0.010950 0.588E-04 139.2185
27 -551.999818 0.473E-03 0.483812 0.419E-02 0.010948 0.560E-04 145.8224
28 -551.999780 0.457E-03 0.483428 0.406E-02 0.010943 0.541E-04 149.5269
29 -551.999724 0.425E-03 0.482915 0.375E-02 0.010938 0.505E-04 153.0349
30 -551.999736 0.411E-03 0.482992 0.363E-02 0.010940 0.488E-04 156.5496
31 -551.999711 0.398E-03 0.482723 0.348E-02 0.010938 0.478E-04 158.1266
32 -551.999765 0.389E-03 0.483192 0.340E-02 0.010945 0.469E-04 161.4828
33 -551.999806 0.373E-03 0.483587 0.328E-02 0.010948 0.444E-04 163.6880
34 -551.999757 0.365E-03 0.483137 0.322E-02 0.010944 0.433E-04 167.0031
35 -551.999781 0.335E-03 0.483363 0.298E-02 0.010946 0.395E-04 168.5983
36 -551.999707 0.334E-03 0.482677 0.297E-02 0.010938 0.393E-04 170.2179
37 -551.999688 0.325E-03 0.482617 0.289E-02 0.010933 0.384E-04 171.5116
39 -551.999584 0.322E-03 0.481591 0.287E-02 0.010924 0.382E-04 174.0155
40 -551.999581 0.314E-03 0.481639 0.280E-02 0.010921 0.373E-04 175.9626
41 -551.999611 0.308E-03 0.481961 0.275E-02 0.010924 0.365E-04 179.0024
42 -551.999612 0.311E-03 0.482144 0.278E-02 0.010921 0.363E-04 182.3510
43 -551.999635 0.304E-03 0.482593 0.275E-02 0.010921 0.355E-04 185.2042
45 -551.999673 0.292E-03 0.483202 0.267E-02 0.010921 0.343E-04 187.7909
47 -551.999731 0.280E-03 0.483713 0.259E-02 0.010928 0.322E-04 190.8529
48 -551.999703 0.276E-03 0.483440 0.255E-02 0.010925 0.316E-04 192.3336
49 -551.999617 0.276E-03 0.482663 0.256E-02 0.010916 0.313E-04 193.7629
50 -551.999642 0.271E-03 0.482893 0.252E-02 0.010919 0.307E-04 195.7175
51 -551.999639 0.266E-03 0.482735 0.247E-02 0.010920 0.302E-04 197.6950
52 -551.999615 0.261E-03 0.482518 0.242E-02 0.010917 0.299E-04 199.0747
54 -551.999625 0.252E-03 0.482602 0.233E-02 0.010918 0.291E-04 201.7058
56 -551.999613 0.242E-03 0.482524 0.226E-02 0.010917 0.273E-04 202.8376
58 -551.999696 0.263E-03 0.483249 0.239E-02 0.010926 0.309E-04 204.7797
60 -551.999718 0.255E-03 0.483560 0.232E-02 0.010927 0.299E-04 205.9536
62 -551.999716 0.240E-03 0.483413 0.217E-02 0.010929 0.285E-04 207.7945
63 -551.999716 0.236E-03 0.483303 0.214E-02 0.010931 0.281E-04 209.5441
67 -551.999677 0.227E-03 0.482890 0.206E-02 0.010927 0.271E-04 210.9467
68 -551.999699 0.225E-03 0.483125 0.204E-02 0.010929 0.268E-04 212.1904
69 -551.999706 0.222E-03 0.483227 0.201E-02 0.010929 0.264E-04 213.5080
71 -551.999685 0.216E-03 0.483005 0.197E-02 0.010927 0.257E-04 214.9753
73 -551.999699 0.212E-03 0.483029 0.193E-02 0.010931 0.251E-04 216.2112
74 -551.999658 0.213E-03 0.482697 0.193E-02 0.010925 0.253E-04 217.9839
76 -551.999693 0.209E-03 0.482990 0.189E-02 0.010929 0.248E-04 219.3231
77 -551.999638 0.207E-03 0.482449 0.189E-02 0.010924 0.241E-04 220.9309
78 -551.999628 0.204E-03 0.482401 0.187E-02 0.010923 0.238E-04 222.8003
80 -551.999596 0.206E-03 0.482015 0.188E-02 0.010921 0.238E-04 224.3704
82 -551.999603 0.201E-03 0.482073 0.183E-02 0.010922 0.233E-04 226.6321
84 -551.999576 0.197E-03 0.481750 0.180E-02 0.010920 0.226E-04 228.2525
86 -551.999553 0.193E-03 0.481569 0.177E-02 0.010917 0.222E-04 230.6061
87 -551.999536 0.192E-03 0.481364 0.176E-02 0.010916 0.220E-04 231.8527
89 -551.999580 0.190E-03 0.481772 0.175E-02 0.010921 0.217E-04 232.8613
91 -551.999585 0.187E-03 0.481870 0.172E-02 0.010921 0.213E-04 234.9585
92 -551.999605 0.186E-03 0.481986 0.171E-02 0.010924 0.214E-04 236.1285
95 -551.999643 0.182E-03 0.482282 0.167E-02 0.010930 0.211E-04 237.9762
96 -551.999623 0.181E-03 0.482075 0.166E-02 0.010928 0.209E-04 239.0459
98 -551.999590 0.180E-03 0.481806 0.165E-02 0.010924 0.209E-04 240.8757
101 -551.999586 0.176E-03 0.481719 0.162E-02 0.010924 0.204E-04 242.2048
103 -551.999590 0.173E-03 0.481838 0.159E-02 0.010923 0.200E-04 243.6294
104 -551.999590 0.171E-03 0.481819 0.157E-02 0.010923 0.198E-04 245.6333
105 -551.999614 0.171E-03 0.482058 0.158E-02 0.010926 0.198E-04 246.6758
109 -551.999631 0.169E-03 0.482207 0.155E-02 0.010928 0.196E-04 248.2843
111 -551.999624 0.167E-03 0.482126 0.153E-02 0.010927 0.193E-04 250.4194
113 -551.999615 0.166E-03 0.482020 0.153E-02 0.010927 0.191E-04 251.9656
114 -551.999610 0.165E-03 0.481972 0.152E-02 0.010926 0.190E-04 253.3622
117 -551.999639 0.162E-03 0.482263 0.149E-02 0.010929 0.187E-04 254.4206
120 -551.999597 0.160E-03 0.481831 0.147E-02 0.010925 0.184E-04 257.1111
123 -551.999562 0.155E-03 0.481617 0.144E-02 0.010919 0.175E-04 259.2542
124 -551.999572 0.154E-03 0.481739 0.144E-02 0.010919 0.174E-04 261.1558
125 -551.999597 0.155E-03 0.481947 0.144E-02 0.010922 0.175E-04 262.2768
126 -551.999596 0.154E-03 0.481942 0.143E-02 0.010922 0.174E-04 263.9940
128 -551.999583 0.152E-03 0.481796 0.141E-02 0.010921 0.171E-04 265.4236
131 -551.999586 0.150E-03 0.481845 0.140E-02 0.010921 0.169E-04 266.8635
133 -551.999602 0.149E-03 0.481983 0.138E-02 0.010923 0.167E-04 267.9527
135 -551.999602 0.147E-03 0.482070 0.137E-02 0.010922 0.165E-04 269.3448
137 -551.999607 0.146E-03 0.482129 0.135E-02 0.010922 0.165E-04 271.8231
139 -551.999606 0.143E-03 0.482141 0.133E-02 0.010922 0.162E-04 273.0119
141 -551.999592 0.142E-03 0.482003 0.132E-02 0.010920 0.161E-04 274.1074
142 -551.999592 0.141E-03 0.482005 0.131E-02 0.010920 0.159E-04 275.7478
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.092036570745755E-002
-------
.. >>>>> [ RES MEM : 4.311901 GB ] [ VIRT MEM : 15.724285 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 503.931745 s ] [ CPU TIME: 63716.468124 s ] <<<<< ..
* Number of generators 327680
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.311901 GB ] [ VIRT MEM : 15.724285 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 503.966045 s ] [ CPU TIME: 63720.856342 s ] <<<<< ..
* Number of selectors 327680
* pt2_n_tasks_max 33
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8963630334370795
Summary at N_det = 327680
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.92857780
# PT2 -0.07101463 0.00014075
# rPT2 -0.07024751 0.00013923
#
# E+PT2 -551.99959244 0.00014075
# E+rPT2 -551.99882531 0.00013923
# ============ =============================
N_det = 327680
N_states = 1
* State 1
< S^2 > = 2.796695161905602E-003
E = -551.928577802013
Variance = 0.482004573154798 +/- 1.307926547740830E-003
PT norm = 0.104500553622732 +/- 7.628554722970361E-005
PT2 = -7.101463359703653E-002 +/- 1.407464484577139E-004
rPT2 = -7.024750515075379E-002 +/- 1.392260490856937E-004
E+PT2 = -551.999592435610 +/- 1.407464484577139E-004
E+rPT2 = -551.998825307164 +/- 1.392260490856937E-004
-----
Energy components
=================
State 1
---------
Vnn = 202.700650649077
Ven = -1710.60060360898
Vee = 404.099847303371
Vecp = 0.000000000000000E+000
T = 551.871527854524
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0780 -552.05113551
-0.0874 -552.05140879
-0.1004 -552.04754345
-0.1179 -552.04447661
-0.1425 -552.04056304
-0.1749 -552.03615643
-0.2110 -552.03342094
=========== ===================
* Number of unique alpha determinants 73577
* Number of unique beta determinants 73563
.. >>>>> [ RES MEM : 4.088799 GB ] [ VIRT MEM : 15.502811 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 507.807848 s ] [ CPU TIME: 64212.326158 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) 1.304313130676746
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -551.9285778020 0.002797 0.196E-02
1 -551.9401643991 0.002650 0.236E-03
2 -551.9404643455 0.002752 0.237E-04
3 -551.9405176649 0.002797 0.226E-05
4 -551.9405281097 0.002804 0.430E-06
5 -551.9405305263 0.002807 0.104E-06
6 -551.9405310620 0.002809 0.223E-07
7 -551.9405311744 0.002809 0.436E-08
8 -551.9405311950 0.002809 0.793E-09
9 -551.9405311988 0.002808 0.140E-09
10 -551.9405311994 0.002808 0.254E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.401237 GB ] [ VIRT MEM : 16.009968 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 543.173555 s ] [ CPU TIME: 68736.627926 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.737141 GB ] [ VIRT MEM : 15.150581 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 543.246269 s ] [ CPU TIME: 68745.935767 s ] <<<<< ..
* Energy of state 1 -551.9405311994152
* S^2 of state 1 0.2808352000051559E-02
* Saved determinants 655360
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 3.715519 GB ] [ VIRT MEM : 15.138950 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 547.673255 s ] [ CPU TIME: 68863.368359 s ] <<<<< ..
* Number of generators 655348
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.599567 GB ] [ VIRT MEM : 14.999794 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 547.946781 s ] [ CPU TIME: 68898.378560 s ] <<<<< ..
* Number of selectors 655348
* pt2_n_tasks_max 66
* PT2 Energy denominator -551.9405311994152
.. >>>>> [ RES MEM : 3.679760 GB ] [ VIRT MEM : 15.085281 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 548.144857 s ] [ CPU TIME: 68923.732839 s ] <<<<< ..
* Number of generators 655348
* Number of comb teeth 100
.. >>>>> [ RES MEM : 3.679760 GB ] [ VIRT MEM : 15.085281 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 548.154772 s ] [ CPU TIME: 68925.002600 s ] <<<<< ..
* Number of selectors 655348
* pt2_n_tasks_max 66
* Number of tasks 739297
* Number of fragmented tasks 8521
* Number of threads for PT2 128
* Memory (Gb) 12.58426618561149
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -552.001746 0.127E-02 0.421324 0.946E-02 0.009219 0.184E-03 101.0775
4 -552.002180 0.954E-03 0.424445 0.725E-02 0.009289 0.137E-03 121.5107
5 -552.002652 0.907E-03 0.430372 0.847E-02 0.009310 0.112E-03 139.3946
6 -552.003150 0.900E-03 0.433127 0.741E-02 0.009399 0.130E-03 158.6470
7 -552.003819 0.103E-02 0.438362 0.827E-02 0.009491 0.145E-03 172.3987
8 -552.003793 0.923E-03 0.438227 0.731E-02 0.009484 0.132E-03 191.6952
9 -552.003833 0.803E-03 0.437933 0.640E-02 0.009503 0.115E-03 210.1078
10 -552.003702 0.712E-03 0.436403 0.586E-02 0.009497 0.976E-04 213.5559
11 -552.003777 0.646E-03 0.436660 0.529E-02 0.009516 0.901E-04 217.2551
12 -552.003820 0.581E-03 0.437501 0.489E-02 0.009513 0.776E-04 228.3944
13 -552.003762 0.537E-03 0.437239 0.450E-02 0.009502 0.722E-04 233.1001
14 -552.004058 0.608E-03 0.439516 0.496E-02 0.009541 0.808E-04 244.0889
15 -552.004106 0.567E-03 0.439907 0.453E-02 0.009547 0.779E-04 252.8534
16 -552.004015 0.538E-03 0.438867 0.436E-02 0.009542 0.730E-04 253.8608
17 -552.004177 0.523E-03 0.439680 0.418E-02 0.009571 0.719E-04 258.0447
18 -552.004279 0.503E-03 0.440835 0.411E-02 0.009579 0.681E-04 266.3574
19 -552.004254 0.460E-03 0.440594 0.378E-02 0.009575 0.625E-04 278.7734
20 -552.004355 0.448E-03 0.441852 0.381E-02 0.009581 0.595E-04 291.7399
21 -552.004285 0.431E-03 0.441299 0.372E-02 0.009572 0.557E-04 294.8814
22 -552.004275 0.410E-03 0.441380 0.355E-02 0.009567 0.533E-04 298.8129
23 -552.004333 0.396E-03 0.441905 0.343E-02 0.009574 0.513E-04 302.4991
24 -552.004300 0.383E-03 0.441601 0.333E-02 0.009571 0.486E-04 308.1625
25 -552.004277 0.367E-03 0.441669 0.319E-02 0.009563 0.473E-04 312.1838
26 -552.004273 0.353E-03 0.441703 0.307E-02 0.009560 0.455E-04 315.1495
27 -552.004223 0.348E-03 0.441160 0.303E-02 0.009556 0.439E-04 328.1488
28 -552.004185 0.337E-03 0.440936 0.293E-02 0.009550 0.427E-04 338.5957
29 -552.004089 0.328E-03 0.440270 0.285E-02 0.009535 0.421E-04 347.3810
30 -552.004037 0.325E-03 0.439666 0.286E-02 0.009532 0.410E-04 357.0397
31 -552.004013 0.315E-03 0.439501 0.277E-02 0.009527 0.399E-04 360.5661
32 -552.003965 0.305E-03 0.439023 0.265E-02 0.009523 0.387E-04 369.4008
33 -552.003986 0.297E-03 0.439153 0.257E-02 0.009526 0.376E-04 372.9646
34 -552.004021 0.290E-03 0.439568 0.253E-02 0.009528 0.365E-04 383.5310
35 -552.004108 0.288E-03 0.440397 0.253E-02 0.009537 0.357E-04 386.9695
36 -552.004018 0.294E-03 0.439518 0.261E-02 0.009528 0.358E-04 391.1644
37 -552.003986 0.288E-03 0.439323 0.255E-02 0.009523 0.352E-04 393.9658
38 -552.004038 0.285E-03 0.440052 0.259E-02 0.009525 0.343E-04 397.2805
39 -552.004114 0.294E-03 0.440965 0.271E-02 0.009531 0.349E-04 400.7167
40 -552.004129 0.287E-03 0.441026 0.264E-02 0.009534 0.342E-04 404.8941
41 -552.004328 0.321E-03 0.442686 0.294E-02 0.009559 0.379E-04 410.1119
42 -552.004290 0.315E-03 0.442226 0.290E-02 0.009557 0.370E-04 417.0746
43 -552.004208 0.319E-03 0.441400 0.295E-02 0.009550 0.369E-04 425.2405
44 -552.004210 0.314E-03 0.441444 0.292E-02 0.009548 0.359E-04 427.8591
45 -552.004228 0.307E-03 0.441610 0.286E-02 0.009550 0.352E-04 432.0216
46 -552.004308 0.316E-03 0.442426 0.292E-02 0.009557 0.361E-04 434.0106
47 -552.004266 0.312E-03 0.442049 0.289E-02 0.009552 0.357E-04 440.2249
48 -552.004280 0.302E-03 0.441992 0.280E-02 0.009557 0.345E-04 443.2557
49 -552.004238 0.299E-03 0.441677 0.276E-02 0.009552 0.342E-04 445.6944
50 -552.004318 0.304E-03 0.442323 0.278E-02 0.009562 0.350E-04 451.3840
51 -552.004308 0.303E-03 0.442285 0.276E-02 0.009560 0.354E-04 454.2114
52 -552.004337 0.299E-03 0.442362 0.271E-02 0.009566 0.353E-04 457.9887
53 -552.004324 0.293E-03 0.442319 0.266E-02 0.009564 0.347E-04 460.3686
54 -552.004313 0.284E-03 0.442229 0.260E-02 0.009562 0.335E-04 464.3722
55 -552.004295 0.280E-03 0.442134 0.255E-02 0.009559 0.331E-04 467.1465
56 -552.004213 0.287E-03 0.441443 0.260E-02 0.009549 0.340E-04 468.5290
58 -552.004223 0.278E-03 0.441733 0.252E-02 0.009546 0.331E-04 473.9201
60 -552.004306 0.277E-03 0.442515 0.251E-02 0.009556 0.326E-04 475.3370
61 -552.004292 0.273E-03 0.442333 0.248E-02 0.009555 0.320E-04 477.1729
62 -552.004323 0.270E-03 0.442589 0.245E-02 0.009559 0.318E-04 480.8808
63 -552.004366 0.269E-03 0.443048 0.246E-02 0.009564 0.315E-04 483.9344
65 -552.004328 0.263E-03 0.442721 0.240E-02 0.009559 0.308E-04 486.6846
67 -552.004283 0.262E-03 0.442377 0.238E-02 0.009553 0.307E-04 487.9547
68 -552.004225 0.265E-03 0.441848 0.241E-02 0.009546 0.309E-04 491.3096
69 -552.004224 0.261E-03 0.441817 0.237E-02 0.009547 0.305E-04 493.8383
71 -552.004167 0.267E-03 0.441233 0.241E-02 0.009541 0.311E-04 498.5835
72 -552.004208 0.266E-03 0.441670 0.241E-02 0.009545 0.309E-04 499.6788
73 -552.004206 0.263E-03 0.441640 0.238E-02 0.009545 0.305E-04 500.9205
74 -552.004177 0.261E-03 0.441328 0.237E-02 0.009543 0.302E-04 506.9567
76 -552.004191 0.258E-03 0.441379 0.234E-02 0.009545 0.301E-04 508.8656
77 -552.004188 0.261E-03 0.441287 0.237E-02 0.009545 0.303E-04 512.1946
78 -552.004205 0.259E-03 0.441415 0.234E-02 0.009548 0.300E-04 515.1442
79 -552.004197 0.255E-03 0.441345 0.231E-02 0.009547 0.296E-04 516.1672
80 -552.004215 0.253E-03 0.441489 0.229E-02 0.009548 0.293E-04 521.2760
82 -552.004233 0.242E-03 0.441557 0.220E-02 0.009553 0.280E-04 525.4215
84 -552.004314 0.245E-03 0.442411 0.226E-02 0.009560 0.279E-04 529.1606
85 -552.004305 0.242E-03 0.442285 0.223E-02 0.009560 0.276E-04 530.4094
86 -552.004311 0.240E-03 0.442352 0.221E-02 0.009560 0.273E-04 533.9557
87 -552.004302 0.237E-03 0.442274 0.218E-02 0.009559 0.270E-04 537.9319
89 -552.004323 0.225E-03 0.442427 0.209E-02 0.009562 0.254E-04 540.6764
91 -552.004307 0.220E-03 0.442272 0.205E-02 0.009560 0.248E-04 546.1616
92 -552.004290 0.218E-03 0.442089 0.204E-02 0.009559 0.246E-04 548.0966
93 -552.004282 0.216E-03 0.442050 0.201E-02 0.009557 0.244E-04 551.0206
96 -552.004290 0.208E-03 0.442092 0.194E-02 0.009559 0.234E-04 555.3112
97 -552.004277 0.206E-03 0.441977 0.193E-02 0.009557 0.232E-04 557.8106
98 -552.004272 0.204E-03 0.441951 0.191E-02 0.009557 0.230E-04 558.9079
100 -552.004304 0.202E-03 0.442179 0.188E-02 0.009561 0.229E-04 561.4376
101 -552.004340 0.203E-03 0.442547 0.190E-02 0.009565 0.229E-04 562.5836
103 -552.004384 0.201E-03 0.443002 0.187E-02 0.009568 0.227E-04 566.6137
104 -552.004388 0.199E-03 0.443022 0.185E-02 0.009569 0.225E-04 570.3958
105 -552.004390 0.197E-03 0.443003 0.184E-02 0.009569 0.223E-04 574.5723
107 -552.004386 0.193E-03 0.443030 0.181E-02 0.009569 0.219E-04 575.7509
109 -552.004358 0.189E-03 0.442764 0.177E-02 0.009566 0.213E-04 578.2341
110 -552.004369 0.187E-03 0.442866 0.175E-02 0.009567 0.212E-04 580.5386
111 -552.004414 0.191E-03 0.443293 0.179E-02 0.009571 0.214E-04 583.1024
112 -552.004422 0.189E-03 0.443390 0.177E-02 0.009572 0.212E-04 584.6521
113 -552.004402 0.189E-03 0.443202 0.177E-02 0.009570 0.211E-04 587.2511
114 -552.004417 0.188E-03 0.443301 0.176E-02 0.009572 0.211E-04 590.2732
115 -552.004421 0.186E-03 0.443394 0.174E-02 0.009572 0.209E-04 592.3979
117 -552.004385 0.185E-03 0.443088 0.173E-02 0.009567 0.208E-04 593.6926
118 -552.004365 0.184E-03 0.442889 0.172E-02 0.009566 0.207E-04 594.7752
119 -552.004319 0.182E-03 0.442475 0.171E-02 0.009561 0.203E-04 596.5528
120 -552.004316 0.181E-03 0.442429 0.170E-02 0.009561 0.201E-04 601.4181
122 -552.004322 0.181E-03 0.442476 0.169E-02 0.009561 0.202E-04 602.6462
123 -552.004312 0.179E-03 0.442347 0.168E-02 0.009561 0.201E-04 607.7761
124 -552.004311 0.178E-03 0.442326 0.167E-02 0.009561 0.199E-04 610.4692
125 -552.004326 0.177E-03 0.442466 0.166E-02 0.009563 0.198E-04 613.8488
126 -552.004307 0.180E-03 0.442322 0.169E-02 0.009560 0.199E-04 617.6493
128 -552.004300 0.178E-03 0.442249 0.168E-02 0.009559 0.197E-04 621.4343
129 -552.004282 0.177E-03 0.442081 0.167E-02 0.009557 0.196E-04 623.3321
131 -552.004271 0.175E-03 0.441925 0.165E-02 0.009557 0.194E-04 625.0091
132 -552.004272 0.174E-03 0.441908 0.164E-02 0.009558 0.192E-04 626.7636
134 -552.004282 0.175E-03 0.442024 0.165E-02 0.009558 0.194E-04 628.7978
135 -552.004282 0.174E-03 0.442020 0.164E-02 0.009559 0.193E-04 630.7693
136 -552.004270 0.173E-03 0.441917 0.163E-02 0.009557 0.192E-04 632.3316
137 -552.004266 0.172E-03 0.441871 0.162E-02 0.009557 0.191E-04 635.3946
138 -552.004283 0.172E-03 0.442073 0.162E-02 0.009558 0.190E-04 638.6089
139 -552.004277 0.171E-03 0.442003 0.161E-02 0.009558 0.188E-04 640.0151
141 -552.004244 0.168E-03 0.441684 0.159E-02 0.009554 0.187E-04 641.8776
142 -552.004266 0.168E-03 0.441877 0.159E-02 0.009557 0.187E-04 644.5888
143 -552.004283 0.168E-03 0.442064 0.159E-02 0.009559 0.187E-04 648.4150
145 -552.004272 0.167E-03 0.441930 0.157E-02 0.009558 0.185E-04 650.3250
146 -552.004286 0.166E-03 0.442074 0.157E-02 0.009559 0.184E-04 651.5736
147 -552.004274 0.165E-03 0.441966 0.156E-02 0.009558 0.183E-04 654.5160
148 -552.004270 0.163E-03 0.441854 0.154E-02 0.009558 0.182E-04 656.6783
149 -552.004246 0.164E-03 0.441627 0.154E-02 0.009556 0.182E-04 658.8439
151 -552.004251 0.163E-03 0.441636 0.153E-02 0.009557 0.182E-04 662.1969
152 -552.004282 0.164E-03 0.441896 0.154E-02 0.009561 0.184E-04 665.2763
153 -552.004268 0.164E-03 0.441766 0.154E-02 0.009559 0.183E-04 668.6271
154 -552.004268 0.163E-03 0.441773 0.153E-02 0.009559 0.182E-04 670.7435
155 -552.004262 0.162E-03 0.441732 0.152E-02 0.009559 0.182E-04 674.2311
156 -552.004295 0.164E-03 0.442032 0.154E-02 0.009562 0.184E-04 675.8756
157 -552.004277 0.164E-03 0.441859 0.154E-02 0.009560 0.184E-04 678.4494
159 -552.004275 0.162E-03 0.441864 0.152E-02 0.009560 0.181E-04 682.0227
160 -552.004271 0.161E-03 0.441807 0.151E-02 0.009560 0.180E-04 684.6827
162 -552.004237 0.161E-03 0.441506 0.151E-02 0.009556 0.180E-04 686.3451
163 -552.004268 0.159E-03 0.441768 0.150E-02 0.009559 0.178E-04 690.0291
165 -552.004248 0.158E-03 0.441619 0.148E-02 0.009556 0.177E-04 692.4392
167 -552.004233 0.157E-03 0.441450 0.147E-02 0.009555 0.176E-04 693.9113
168 -552.004234 0.156E-03 0.441461 0.146E-02 0.009555 0.175E-04 696.8468
169 -552.004241 0.155E-03 0.441515 0.146E-02 0.009556 0.174E-04 699.0758
170 -552.004243 0.155E-03 0.441502 0.145E-02 0.009557 0.173E-04 702.9135
171 -552.004225 0.153E-03 0.441391 0.144E-02 0.009554 0.171E-04 705.0994
172 -552.004239 0.153E-03 0.441516 0.144E-02 0.009556 0.171E-04 709.0203
174 -552.004239 0.152E-03 0.441535 0.142E-02 0.009555 0.169E-04 710.3617
175 -552.004233 0.151E-03 0.441464 0.142E-02 0.009555 0.168E-04 713.5966
177 -552.004216 0.150E-03 0.441308 0.141E-02 0.009553 0.167E-04 716.8191
179 -552.004228 0.150E-03 0.441377 0.140E-02 0.009555 0.167E-04 717.9649
181 -552.004223 0.148E-03 0.441319 0.139E-02 0.009554 0.166E-04 721.7356
182 -552.004211 0.148E-03 0.441217 0.139E-02 0.009553 0.166E-04 724.7212
184 -552.004196 0.147E-03 0.441095 0.138E-02 0.009551 0.165E-04 726.2382
186 -552.004178 0.147E-03 0.440945 0.137E-02 0.009549 0.164E-04 728.0070
188 -552.004164 0.145E-03 0.440804 0.136E-02 0.009548 0.163E-04 730.3875
189 -552.004184 0.143E-03 0.440951 0.134E-02 0.009550 0.161E-04 731.4322
190 -552.004191 0.143E-03 0.441012 0.133E-02 0.009551 0.160E-04 734.4800
191 -552.004173 0.143E-03 0.440858 0.133E-02 0.009549 0.161E-04 736.1075
192 -552.004167 0.142E-03 0.440791 0.133E-02 0.009548 0.160E-04 737.3813
193 -552.004163 0.142E-03 0.440778 0.132E-02 0.009548 0.159E-04 739.4524
194 -552.004182 0.142E-03 0.440950 0.133E-02 0.009550 0.160E-04 741.9487
195 -552.004186 0.141E-03 0.440989 0.132E-02 0.009550 0.159E-04 743.3272
197 -552.004178 0.141E-03 0.440927 0.131E-02 0.009549 0.158E-04 745.2318
198 -552.004172 0.140E-03 0.440874 0.131E-02 0.009548 0.158E-04 747.6714
201 -552.004161 0.138E-03 0.440805 0.129E-02 0.009547 0.156E-04 750.5131
202 -552.004160 0.138E-03 0.440801 0.128E-02 0.009546 0.155E-04 751.7440
203 -552.004160 0.137E-03 0.440803 0.128E-02 0.009546 0.154E-04 752.8933
205 -552.004168 0.137E-03 0.440919 0.129E-02 0.009547 0.154E-04 754.2713
207 -552.004164 0.136E-03 0.440879 0.128E-02 0.009546 0.152E-04 757.4538
208 -552.004186 0.137E-03 0.441083 0.129E-02 0.009549 0.154E-04 758.4619
210 -552.004211 0.138E-03 0.441269 0.129E-02 0.009552 0.154E-04 760.3506
213 -552.004230 0.136E-03 0.441400 0.127E-02 0.009555 0.153E-04 762.2976
214 -552.004224 0.136E-03 0.441344 0.127E-02 0.009554 0.152E-04 763.6441
215 -552.004229 0.135E-03 0.441402 0.126E-02 0.009554 0.152E-04 766.1091
216 -552.004229 0.135E-03 0.441395 0.126E-02 0.009555 0.151E-04 768.1935
217 -552.004226 0.134E-03 0.441340 0.125E-02 0.009555 0.150E-04 769.5689
218 -552.004218 0.133E-03 0.441268 0.125E-02 0.009554 0.149E-04 771.9551
220 -552.004220 0.132E-03 0.441283 0.124E-02 0.009554 0.148E-04 773.0706
221 -552.004219 0.132E-03 0.441254 0.123E-02 0.009554 0.147E-04 775.0397
222 -552.004208 0.131E-03 0.441150 0.123E-02 0.009553 0.147E-04 776.9310
224 -552.004204 0.130E-03 0.441102 0.122E-02 0.009553 0.146E-04 778.6136
226 -552.004222 0.130E-03 0.441255 0.122E-02 0.009555 0.146E-04 780.9452
227 -552.004235 0.130E-03 0.441394 0.122E-02 0.009556 0.145E-04 782.9523
228 -552.004228 0.130E-03 0.441329 0.122E-02 0.009556 0.145E-04 784.5720
229 -552.004221 0.129E-03 0.441284 0.121E-02 0.009555 0.145E-04 787.8148
231 -552.004211 0.128E-03 0.441205 0.120E-02 0.009553 0.144E-04 789.7010
232 -552.004235 0.126E-03 0.441375 0.118E-02 0.009557 0.141E-04 792.1866
233 -552.004222 0.126E-03 0.441249 0.118E-02 0.009555 0.141E-04 793.2730
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
9.558237323657418E-003
-------
.. >>>>> [ RES MEM : 10.049515 GB ] [ VIRT MEM : 22.511551 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1345.277550 s ] [ CPU TIME: 170162.451979 s ] <<<<< ..
* Number of generators 655348
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 10.059277 GB ] [ VIRT MEM : 22.521339 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1345.333518 s ] [ CPU TIME: 170169.616203 s ] <<<<< ..
* Number of selectors 655348
* pt2_n_tasks_max 66
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9075412287142146
Summary at N_det = 655360
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.94053120
# PT2 -0.06371983 0.00012911
# rPT2 -0.06311655 0.00012789
#
# E+PT2 -552.00425103 0.00012911
# E+rPT2 -552.00364774 0.00012789
# ============ =============================
N_det = 655360
N_states = 1
* State 1
< S^2 > = 2.808352000051559E-003
E = -551.940531199415
Variance = 0.441544851402061 +/- 1.215957453281893E-003
PT norm = 9.776623815846357E-002 +/- 7.347451325880438E-005
PT2 = -6.371982844271587E-002 +/- 1.291129120546508E-004
rPT2 = -6.311654552157127E-002 +/- 1.278905042634585E-004
E+PT2 = -552.004251027858 +/- 1.291129120546508E-004
E+rPT2 = -552.003647744937 +/- 1.278905042634585E-004
-----
Energy components
=================
State 1
---------
Vnn = 202.700650649077
Ven = -1710.60531702836
Vee = 404.073735939990
Vecp = 0.000000000000000E+000
T = 551.890399239883
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0702 -552.04633143
-0.0780 -552.04870049
-0.0874 -552.04988763
-0.1004 -552.04779588
-0.1179 -552.04537952
-0.1425 -552.04193611
-0.1749 -552.03785755
=========== ===================
* Number of unique alpha determinants 121311
* Number of unique beta determinants 121314
.. >>>>> [ RES MEM : 3.965775 GB ] [ VIRT MEM : 15.687042 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1355.013785 s ] [ CPU TIME: 171355.648294 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) 2.472850244492292
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -551.9405311994 0.002808 0.175E-02
1 -551.9513361531 0.002757 0.225E-03
2 -551.9516131679 0.002866 0.200E-04
3 -551.9516612926 0.002916 0.200E-05
4 -551.9516710115 0.002926 0.421E-06
5 -551.9516734678 0.002928 0.113E-06
6 -551.9516740729 0.002930 0.265E-07
7 -551.9516742126 0.002930 0.556E-08
8 -551.9516742400 0.002930 0.110E-08
9 -551.9516742452 0.002930 0.211E-09
10 -551.9516742462 0.002930 0.427E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 5.467018 GB ] [ VIRT MEM : 17.586647 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1438.792169 s ] [ CPU TIME: 182024.103751 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.138859 GB ] [ VIRT MEM : 15.867886 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1438.959440 s ] [ CPU TIME: 182045.459758 s ] <<<<< ..
* Energy of state 1 -551.9516742462386
* S^2 of state 1 0.2929973672498031E-02
* Saved determinants 1310720
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 3.814327 GB ] [ VIRT MEM : 15.529091 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1446.982403 s ] [ CPU TIME: 182182.727023 s ] <<<<< ..
* Number of generators 1310715
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.796585 GB ] [ VIRT MEM : 15.488575 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1447.455317 s ] [ CPU TIME: 182243.262168 s ] <<<<< ..
* Number of selectors 1310715
* pt2_n_tasks_max 132
* PT2 Energy denominator -551.9516742462386
.. >>>>> [ RES MEM : 3.999142 GB ] [ VIRT MEM : 15.709690 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1447.852195 s ] [ CPU TIME: 182294.062652 s ] <<<<< ..
* Number of generators 1310715
* Number of comb teeth 100
.. >>>>> [ RES MEM : 4.008957 GB ] [ VIRT MEM : 15.720436 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1447.873768 s ] [ CPU TIME: 182296.824398 s ] <<<<< ..
* Number of selectors 1310715
* pt2_n_tasks_max 132
* Number of tasks 1452516
* Number of fragmented tasks 9086
* Number of threads for PT2 128
* Memory (Gb) 25.16010335106403
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -552.009912 0.184E-02 0.414136 0.176E-01 0.008516 0.197E-03 511.6348
4 -552.009318 0.144E-02 0.408514 0.134E-01 0.008456 0.159E-03 611.5559
5 -552.009021 0.113E-02 0.407806 0.101E-01 0.008388 0.140E-03 702.9449
6 -552.009289 0.963E-03 0.409094 0.832E-02 0.008434 0.123E-03 799.9521
7 -552.008840 0.933E-03 0.404936 0.821E-02 0.008386 0.115E-03 876.9283
8 -552.008707 0.820E-03 0.403969 0.717E-02 0.008363 0.103E-03 970.4869
9 -552.008791 0.715E-03 0.404636 0.625E-02 0.008374 0.895E-04 1048.8335
10 -552.008403 0.733E-03 0.400727 0.678E-02 0.008337 0.860E-04 1062.6598
11 -552.008305 0.668E-03 0.399468 0.625E-02 0.008333 0.777E-04 1083.4264
12 -552.008398 0.604E-03 0.400686 0.574E-02 0.008339 0.698E-04 1134.1045
13 -552.008550 0.576E-03 0.402436 0.552E-02 0.008350 0.649E-04 1152.1377
14 -552.008358 0.568E-03 0.400524 0.546E-02 0.008333 0.624E-04 1204.2830
15 -552.008201 0.549E-03 0.399045 0.528E-02 0.008313 0.610E-04 1239.0699
16 -552.008307 0.524E-03 0.400187 0.506E-02 0.008324 0.580E-04 1242.2542
17 -552.008336 0.493E-03 0.400224 0.475E-02 0.008332 0.550E-04 1260.8423
18 -552.008377 0.471E-03 0.401049 0.458E-02 0.008329 0.527E-04 1299.2911
19 -552.008374 0.445E-03 0.401219 0.433E-02 0.008325 0.500E-04 1360.4864
20 -552.008385 0.416E-03 0.401366 0.403E-02 0.008323 0.471E-04 1420.0449
21 -552.008445 0.400E-03 0.401998 0.388E-02 0.008328 0.450E-04 1429.1587
22 -552.008608 0.416E-03 0.403176 0.389E-02 0.008351 0.488E-04 1447.9514
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244 -552.008882 0.139E-03 0.403898 0.130E-02 0.008403 0.156E-04 3309.7011
245 -552.008874 0.139E-03 0.403841 0.130E-02 0.008402 0.156E-04 3313.4922
247 -552.008882 0.138E-03 0.403916 0.129E-02 0.008403 0.155E-04 3317.3834
248 -552.008892 0.137E-03 0.404005 0.129E-02 0.008404 0.154E-04 3328.8095
250 -552.008913 0.137E-03 0.404200 0.129E-02 0.008406 0.154E-04 3330.4660
251 -552.008907 0.137E-03 0.404135 0.128E-02 0.008406 0.154E-04 3339.4292
252 -552.008909 0.136E-03 0.404160 0.128E-02 0.008406 0.153E-04 3342.9828
253 -552.008916 0.136E-03 0.404230 0.128E-02 0.008406 0.153E-04 3347.3174
254 -552.008907 0.136E-03 0.404146 0.127E-02 0.008405 0.153E-04 3350.2473
255 -552.008912 0.135E-03 0.404204 0.127E-02 0.008406 0.152E-04 3354.4899
256 -552.008923 0.135E-03 0.404318 0.127E-02 0.008407 0.152E-04 3357.4983
257 -552.008912 0.135E-03 0.404230 0.127E-02 0.008405 0.151E-04 3364.5662
258 -552.008915 0.135E-03 0.404245 0.126E-02 0.008406 0.151E-04 3372.2757
259 -552.008917 0.134E-03 0.404269 0.126E-02 0.008406 0.150E-04 3378.2267
260 -552.008917 0.134E-03 0.404273 0.125E-02 0.008406 0.150E-04 3385.1886
263 -552.008937 0.133E-03 0.404479 0.124E-02 0.008408 0.149E-04 3392.3646
264 -552.008946 0.132E-03 0.404548 0.124E-02 0.008409 0.149E-04 3400.4972
265 -552.008941 0.132E-03 0.404514 0.124E-02 0.008409 0.148E-04 3402.9338
266 -552.008934 0.132E-03 0.404449 0.123E-02 0.008408 0.148E-04 3411.0731
267 -552.008935 0.131E-03 0.404454 0.123E-02 0.008408 0.147E-04 3415.8926
268 -552.008932 0.131E-03 0.404418 0.123E-02 0.008408 0.147E-04 3420.1241
270 -552.008955 0.130E-03 0.404653 0.122E-02 0.008410 0.146E-04 3427.5745
271 -552.008981 0.132E-03 0.404942 0.125E-02 0.008412 0.147E-04 3434.4589
272 -552.008982 0.132E-03 0.404945 0.124E-02 0.008412 0.147E-04 3441.5534
275 -552.008971 0.131E-03 0.404839 0.124E-02 0.008411 0.146E-04 3448.8594
276 -552.008967 0.131E-03 0.404817 0.123E-02 0.008411 0.146E-04 3453.3300
277 -552.008972 0.130E-03 0.404848 0.123E-02 0.008411 0.145E-04 3458.7407
278 -552.008970 0.130E-03 0.404824 0.123E-02 0.008411 0.145E-04 3462.4998
280 -552.008965 0.129E-03 0.404775 0.122E-02 0.008410 0.144E-04 3464.9685
281 -552.008962 0.129E-03 0.404750 0.121E-02 0.008410 0.143E-04 3469.2606
282 -552.008947 0.129E-03 0.404606 0.122E-02 0.008408 0.144E-04 3470.8115
283 -552.008951 0.129E-03 0.404632 0.121E-02 0.008409 0.143E-04 3472.8490
284 -552.008952 0.128E-03 0.404642 0.121E-02 0.008409 0.143E-04 3479.8676
285 -552.008944 0.128E-03 0.404570 0.121E-02 0.008408 0.143E-04 3480.9652
286 -552.008933 0.127E-03 0.404483 0.120E-02 0.008407 0.141E-04 3484.3141
287 -552.008931 0.126E-03 0.404472 0.119E-02 0.008407 0.140E-04 3491.6126
288 -552.008936 0.126E-03 0.404526 0.119E-02 0.008407 0.140E-04 3493.2704
289 -552.008928 0.126E-03 0.404459 0.119E-02 0.008406 0.140E-04 3495.2508
290 -552.008941 0.126E-03 0.404589 0.119E-02 0.008408 0.140E-04 3500.2708
292 -552.008925 0.126E-03 0.404419 0.119E-02 0.008406 0.140E-04 3506.2067
293 -552.008916 0.126E-03 0.404337 0.119E-02 0.008405 0.139E-04 3513.1703
294 -552.008918 0.125E-03 0.404346 0.119E-02 0.008405 0.139E-04 3520.3098
296 -552.008912 0.125E-03 0.404330 0.118E-02 0.008404 0.139E-04 3523.9632
297 -552.008916 0.125E-03 0.404383 0.118E-02 0.008404 0.138E-04 3529.9173
298 -552.008926 0.125E-03 0.404492 0.118E-02 0.008405 0.138E-04 3534.7815
299 -552.008912 0.125E-03 0.404364 0.118E-02 0.008404 0.139E-04 3542.2330
302 -552.008896 0.124E-03 0.404230 0.118E-02 0.008402 0.138E-04 3549.4756
304 -552.008898 0.123E-03 0.404241 0.117E-02 0.008402 0.137E-04 3551.5330
305 -552.008893 0.123E-03 0.404192 0.117E-02 0.008401 0.136E-04 3556.5306
306 -552.008894 0.123E-03 0.404190 0.117E-02 0.008402 0.136E-04 3564.7812
307 -552.008887 0.123E-03 0.404127 0.116E-02 0.008401 0.136E-04 3568.5932
308 -552.008886 0.122E-03 0.404125 0.116E-02 0.008401 0.135E-04 3572.7219
310 -552.008869 0.122E-03 0.403967 0.116E-02 0.008399 0.135E-04 3581.9811
311 -552.008880 0.122E-03 0.404087 0.116E-02 0.008400 0.135E-04 3586.2328
312 -552.008871 0.122E-03 0.404010 0.116E-02 0.008399 0.135E-04 3592.5316
313 -552.008874 0.122E-03 0.404025 0.115E-02 0.008399 0.135E-04 3593.9885
314 -552.008868 0.121E-03 0.403963 0.115E-02 0.008399 0.134E-04 3596.3125
316 -552.008870 0.121E-03 0.403963 0.115E-02 0.008399 0.134E-04 3602.9395
317 -552.008881 0.121E-03 0.404083 0.115E-02 0.008400 0.134E-04 3609.5428
319 -552.008890 0.120E-03 0.404178 0.114E-02 0.008401 0.133E-04 3615.2975
320 -552.008894 0.120E-03 0.404214 0.114E-02 0.008401 0.133E-04 3616.9962
322 -552.008893 0.118E-03 0.404206 0.112E-02 0.008401 0.131E-04 3624.8216
323 -552.008886 0.118E-03 0.404148 0.112E-02 0.008401 0.131E-04 3626.6377
324 -552.008885 0.118E-03 0.404129 0.112E-02 0.008401 0.131E-04 3629.3105
325 -552.008879 0.118E-03 0.404079 0.112E-02 0.008400 0.130E-04 3633.9255
326 -552.008878 0.117E-03 0.404083 0.111E-02 0.008400 0.130E-04 3636.2063
328 -552.008867 0.117E-03 0.403969 0.111E-02 0.008399 0.130E-04 3643.1776
329 -552.008869 0.117E-03 0.404000 0.111E-02 0.008399 0.129E-04 3650.0490
330 -552.008880 0.117E-03 0.404102 0.111E-02 0.008400 0.129E-04 3651.1441
331 -552.008874 0.117E-03 0.404040 0.111E-02 0.008399 0.129E-04 3657.7065
333 -552.008870 0.116E-03 0.403985 0.110E-02 0.008399 0.129E-04 3661.3500
335 -552.008858 0.115E-03 0.403877 0.109E-02 0.008398 0.127E-04 3664.5277
336 -552.008859 0.115E-03 0.403890 0.109E-02 0.008398 0.127E-04 3666.0835
337 -552.008859 0.114E-03 0.403867 0.109E-02 0.008398 0.127E-04 3667.5021
338 -552.008871 0.115E-03 0.403992 0.109E-02 0.008399 0.127E-04 3670.8797
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
8.397864850243197E-003
-------
.. >>>>> [ RES MEM : 4.208847 GB ] [ VIRT MEM : 15.799335 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5125.125375 s ] [ CPU TIME: 650965.065951 s ] <<<<< ..
* Number of generators 1310715
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.208847 GB ] [ VIRT MEM : 15.799335 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5125.154620 s ] [ CPU TIME: 650968.809762 s ] <<<<< ..
* Number of selectors 1310715
* pt2_n_tasks_max 132
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9174977613428386
Summary at N_det = 1310720
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.95167425
# PT2 -0.05718683 0.00011412
# rPT2 -0.05671059 0.00011317
#
# E+PT2 -552.00886108 0.00011412
# E+rPT2 -552.00838483 0.00011317
# ============ =============================
N_det = 1310720
N_states = 1
* State 1
< S^2 > = 2.929973672498031E-003
E = -551.951674246239
Variance = 0.403916222556455 +/- 1.083887357398509E-003
PT norm = 9.163986496194326E-002 +/- 6.895958735355659E-005
PT2 = -5.718683344172623E-002 +/- 1.141202012190678E-004
rPT2 = -5.671058560821034E-002 +/- 1.131698163958487E-004
E+PT2 = -552.008861079680 +/- 1.141202012190678E-004
E+rPT2 = -552.008384831847 +/- 1.131698163958487E-004
-----
Energy components
=================
State 1
---------
Vnn = 202.700650649077
Ven = -1710.61644563229
Vee = 404.052128901352
Vecp = 0.000000000000000E+000
T = 551.911991835623
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0631 -552.05032124
-0.0702 -552.04832609
-0.0780 -552.04895459
-0.0874 -552.04966181
-0.1004 -552.04820607
-0.1179 -552.04618473
-0.1425 -552.04311437
=========== ===================
* Number of unique alpha determinants 198624
* Number of unique beta determinants 198587
.. >>>>> [ RES MEM : 3.559410 GB ] [ VIRT MEM : 15.596157 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5149.334056 s ] [ CPU TIME: 654012.798205 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) 4.714582834392786
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -551.9516742462 0.002930 0.162E-02
1 -551.9620762539 0.002879 0.223E-03
2 -551.9623425799 0.003003 0.184E-04
3 -551.9623877014 0.003063 0.185E-05
4 -551.9623968711 0.003077 0.409E-06
5 -551.9623992753 0.003079 0.118E-06
6 -551.9623999217 0.003082 0.297E-07
7 -551.9624000857 0.003083 0.695E-08
8 -551.9624001212 0.003082 0.153E-08
9 -551.9624001287 0.003082 0.326E-09
10 -551.9624001303 0.003082 0.719E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 5.926388 GB ] [ VIRT MEM : 18.728634 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5380.109927 s ] [ CPU TIME: 683052.649104 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.191967 GB ] [ VIRT MEM : 15.205181 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5380.387493 s ] [ CPU TIME: 683072.047102 s ] <<<<< ..
* Energy of state 1 -551.9624001303284
* S^2 of state 1 0.3082233193533671E-02
* Saved determinants 2621440
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 3.157784 GB ] [ VIRT MEM : 15.183693 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5396.218549 s ] [ CPU TIME: 683269.104437 s ] <<<<< ..
* Number of generators 2621421
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.280910 GB ] [ VIRT MEM : 15.312618 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5396.991505 s ] [ CPU TIME: 683358.705505 s ] <<<<< ..
* Number of selectors 2621421
* pt2_n_tasks_max 263
* PT2 Energy denominator -551.9624001303284
.. >>>>> [ RES MEM : 3.692390 GB ] [ VIRT MEM : 15.755829 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5397.823076 s ] [ CPU TIME: 683465.145721 s ] <<<<< ..
* Number of generators 2621421
* Number of comb teeth 100
.. >>>>> [ RES MEM : 3.712029 GB ] [ VIRT MEM : 15.777317 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5397.865833 s ] [ CPU TIME: 683470.620374 s ] <<<<< ..
* Number of selectors 2621421
* pt2_n_tasks_max 263
* Number of tasks 2870914
* Number of fragmented tasks 9651
* Number of threads for PT2 128
* Memory (Gb) 48.16815570991486
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -552.014083 0.190E-02 0.375009 0.184E-01 0.007388 0.198E-03 1579.0299
4 -552.014542 0.134E-02 0.377755 0.125E-01 0.007463 0.150E-03 1879.6281
5 -552.014420 0.102E-02 0.376263 0.960E-02 0.007459 0.113E-03 2133.4411
6 -552.014271 0.836E-03 0.374973 0.785E-02 0.007444 0.929E-04 2416.8048
7 -552.014226 0.702E-03 0.375057 0.657E-02 0.007430 0.790E-04 2627.5646
8 -552.014491 0.681E-03 0.378841 0.692E-02 0.007442 0.719E-04 2914.3098
9 -552.014488 0.597E-03 0.378551 0.606E-02 0.007450 0.642E-04 3189.2305
10 -552.014035 0.709E-03 0.373806 0.729E-02 0.007410 0.710E-04 3240.7671
11 -552.014210 0.664E-03 0.375569 0.682E-02 0.007426 0.662E-04 3307.2240
12 -552.014624 0.762E-03 0.379619 0.755E-02 0.007466 0.777E-04 3448.2773
13 -552.014158 0.837E-03 0.375317 0.815E-02 0.007413 0.880E-04 3498.6832
14 -552.014387 0.808E-03 0.377733 0.793E-02 0.007434 0.839E-04 3666.1549
15 -552.014128 0.796E-03 0.375032 0.786E-02 0.007409 0.819E-04 3750.5178
16 -552.014211 0.745E-03 0.375556 0.733E-02 0.007424 0.779E-04 3764.9335
17 -552.014413 0.729E-03 0.377266 0.709E-02 0.007447 0.768E-04 3810.2682
18 -552.014146 0.733E-03 0.375034 0.699E-02 0.007415 0.797E-04 3910.2965
19 -552.014068 0.697E-03 0.374318 0.665E-02 0.007407 0.758E-04 4084.3455
20 -552.014210 0.672E-03 0.375562 0.639E-02 0.007422 0.733E-04 4278.9481
21 -552.014080 0.653E-03 0.374634 0.615E-02 0.007404 0.722E-04 4305.5950
22 -552.013927 0.641E-03 0.373460 0.600E-02 0.007382 0.717E-04 4357.8729
23 -552.013944 0.612E-03 0.373714 0.574E-02 0.007382 0.684E-04 4411.5800
24 -552.013834 0.596E-03 0.372799 0.557E-02 0.007368 0.670E-04 4516.7287
25 -552.013616 0.613E-03 0.370961 0.565E-02 0.007341 0.697E-04 4558.4262
26 -552.013645 0.588E-03 0.371191 0.542E-02 0.007345 0.670E-04 4594.3655
27 -552.013565 0.571E-03 0.370356 0.528E-02 0.007337 0.649E-04 4780.4467
28 -552.013570 0.550E-03 0.370291 0.509E-02 0.007339 0.625E-04 4947.2070
29 -552.013586 0.525E-03 0.370508 0.486E-02 0.007338 0.596E-04 5069.2748
30 -552.013622 0.502E-03 0.370919 0.468E-02 0.007340 0.565E-04 5202.6239
31 -552.013640 0.485E-03 0.370967 0.453E-02 0.007343 0.547E-04 5242.8989
32 -552.013711 0.468E-03 0.371505 0.437E-02 0.007354 0.526E-04 5351.7403
33 -552.013688 0.454E-03 0.371251 0.424E-02 0.007352 0.511E-04 5402.4036
34 -552.013761 0.446E-03 0.371995 0.419E-02 0.007358 0.495E-04 5534.6303
35 -552.013861 0.444E-03 0.372894 0.416E-02 0.007368 0.491E-04 5580.3005
36 -552.013817 0.436E-03 0.372488 0.407E-02 0.007363 0.484E-04 5622.9921
37 -552.013837 0.424E-03 0.372871 0.398E-02 0.007362 0.471E-04 5653.3178
38 -552.013895 0.423E-03 0.373437 0.397E-02 0.007368 0.468E-04 5679.9011
39 -552.013837 0.416E-03 0.372837 0.391E-02 0.007362 0.459E-04 5722.4035
40 -552.013794 0.409E-03 0.372427 0.386E-02 0.007357 0.449E-04 5760.5643
41 -552.013830 0.400E-03 0.372883 0.379E-02 0.007360 0.438E-04 5836.3234
42 -552.013677 0.420E-03 0.371423 0.398E-02 0.007344 0.457E-04 5913.1596
43 -552.013571 0.416E-03 0.370308 0.398E-02 0.007335 0.447E-04 5996.5649
44 -552.013532 0.409E-03 0.370004 0.390E-02 0.007330 0.440E-04 6020.6684
45 -552.013423 0.414E-03 0.369055 0.393E-02 0.007317 0.449E-04 6071.9223
46 -552.013434 0.405E-03 0.369054 0.384E-02 0.007320 0.440E-04 6095.5946
47 -552.013357 0.403E-03 0.368383 0.381E-02 0.007312 0.439E-04 6164.2315
48 -552.013373 0.395E-03 0.368530 0.374E-02 0.007313 0.430E-04 6199.9738
49 -552.013310 0.391E-03 0.367958 0.370E-02 0.007306 0.426E-04 6237.4398
50 -552.013318 0.383E-03 0.368067 0.362E-02 0.007307 0.417E-04 6285.7749
51 -552.013260 0.382E-03 0.367401 0.360E-02 0.007303 0.418E-04 6325.5170
52 -552.013255 0.375E-03 0.367325 0.353E-02 0.007303 0.410E-04 6367.0127
53 -552.013278 0.365E-03 0.367422 0.342E-02 0.007307 0.402E-04 6393.4899
54 -552.013361 0.367E-03 0.368147 0.344E-02 0.007317 0.408E-04 6427.4723
55 -552.013326 0.362E-03 0.367893 0.338E-02 0.007313 0.403E-04 6454.4517
56 -552.013268 0.360E-03 0.367315 0.336E-02 0.007307 0.401E-04 6467.6992
58 -552.013399 0.364E-03 0.368770 0.346E-02 0.007318 0.397E-04 6507.2868
59 -552.013443 0.361E-03 0.369288 0.344E-02 0.007321 0.392E-04 6509.8961
60 -552.013419 0.355E-03 0.369047 0.339E-02 0.007319 0.386E-04 6534.4438
61 -552.013431 0.351E-03 0.368986 0.333E-02 0.007323 0.383E-04 6552.0802
62 -552.013470 0.347E-03 0.369328 0.330E-02 0.007328 0.379E-04 6577.0014
63 -552.013449 0.342E-03 0.369118 0.325E-02 0.007326 0.374E-04 6614.2317
64 -552.013409 0.346E-03 0.368630 0.328E-02 0.007323 0.379E-04 6616.7625
65 -552.013400 0.341E-03 0.368505 0.323E-02 0.007323 0.373E-04 6630.1055
67 -552.013405 0.332E-03 0.368574 0.314E-02 0.007323 0.363E-04 6654.2611
68 -552.013359 0.330E-03 0.368184 0.312E-02 0.007318 0.362E-04 6680.3571
69 -552.013381 0.326E-03 0.368375 0.308E-02 0.007320 0.358E-04 6706.7036
70 -552.013335 0.325E-03 0.367901 0.307E-02 0.007316 0.355E-04 6711.8101
71 -552.013289 0.320E-03 0.367635 0.302E-02 0.007308 0.352E-04 6749.8006
72 -552.013338 0.319E-03 0.368206 0.303E-02 0.007311 0.349E-04 6752.6438
73 -552.013317 0.315E-03 0.368000 0.300E-02 0.007309 0.345E-04 6765.9784
74 -552.013318 0.311E-03 0.368078 0.295E-02 0.007308 0.340E-04 6811.9877
75 -552.013281 0.309E-03 0.367707 0.293E-02 0.007304 0.338E-04 6828.2401
76 -552.013297 0.305E-03 0.367873 0.290E-02 0.007306 0.334E-04 6849.4550
77 -552.013301 0.301E-03 0.367951 0.286E-02 0.007305 0.329E-04 6889.1182
78 -552.013341 0.300E-03 0.368211 0.283E-02 0.007311 0.331E-04 6915.9816
79 -552.013337 0.296E-03 0.368144 0.280E-02 0.007311 0.327E-04 6919.3221
80 -552.013307 0.288E-03 0.367858 0.273E-02 0.007308 0.317E-04 6958.5084
81 -552.013274 0.286E-03 0.367490 0.272E-02 0.007306 0.314E-04 6969.6860
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531 -552.012834 0.105E-03 0.363028 0.100E-02 0.007264 0.115E-04 11738.9827
532 -552.012839 0.105E-03 0.363072 0.100E-02 0.007265 0.115E-04 11742.5724
533 -552.012834 0.105E-03 0.363029 0.100E-02 0.007264 0.114E-04 11745.6614
534 -552.012836 0.105E-03 0.363038 0.999E-03 0.007264 0.114E-04 11757.3184
535 -552.012838 0.105E-03 0.363065 0.997E-03 0.007265 0.114E-04 11767.3074
537 -552.012835 0.104E-03 0.363038 0.997E-03 0.007264 0.114E-04 11769.4947
539 -552.012840 0.104E-03 0.363083 0.996E-03 0.007265 0.114E-04 11784.1172
540 -552.012837 0.104E-03 0.363058 0.994E-03 0.007265 0.113E-04 11787.6432
541 -552.012839 0.104E-03 0.363079 0.992E-03 0.007265 0.113E-04 11795.2415
542 -552.012849 0.104E-03 0.363177 0.995E-03 0.007266 0.113E-04 11798.6543
543 -552.012848 0.104E-03 0.363172 0.994E-03 0.007266 0.113E-04 11800.1592
544 -552.012845 0.104E-03 0.363147 0.992E-03 0.007265 0.113E-04 11812.5972
545 -552.012844 0.104E-03 0.363142 0.990E-03 0.007265 0.113E-04 11825.0234
547 -552.012841 0.103E-03 0.363113 0.988E-03 0.007265 0.113E-04 11837.8563
548 -552.012836 0.103E-03 0.363061 0.987E-03 0.007264 0.113E-04 11841.4723
549 -552.012841 0.103E-03 0.363113 0.987E-03 0.007265 0.113E-04 11843.1656
550 -552.012843 0.103E-03 0.363127 0.985E-03 0.007265 0.112E-04 11846.2137
551 -552.012852 0.103E-03 0.363201 0.986E-03 0.007266 0.113E-04 11850.9797
552 -552.012858 0.103E-03 0.363271 0.987E-03 0.007267 0.113E-04 11856.3064
553 -552.012855 0.103E-03 0.363243 0.986E-03 0.007266 0.112E-04 11864.2890
555 -552.012857 0.103E-03 0.363262 0.984E-03 0.007267 0.112E-04 11866.2741
556 -552.012859 0.103E-03 0.363285 0.983E-03 0.007267 0.112E-04 11878.7359
557 -552.012865 0.103E-03 0.363344 0.983E-03 0.007267 0.112E-04 11884.0667
558 -552.012860 0.103E-03 0.363291 0.982E-03 0.007267 0.112E-04 11892.3020
559 -552.012846 0.102E-03 0.363155 0.978E-03 0.007265 0.111E-04 11905.9324
561 -552.012849 0.102E-03 0.363176 0.975E-03 0.007266 0.111E-04 11908.7312
562 -552.012852 0.102E-03 0.363197 0.974E-03 0.007266 0.111E-04 11913.2459
563 -552.012850 0.102E-03 0.363184 0.972E-03 0.007266 0.111E-04 11925.2496
564 -552.012852 0.102E-03 0.363216 0.971E-03 0.007266 0.111E-04 11933.2617
565 -552.012858 0.101E-03 0.363269 0.971E-03 0.007267 0.110E-04 11948.3110
567 -552.012864 0.102E-03 0.363320 0.972E-03 0.007267 0.111E-04 11952.9567
568 -552.012861 0.101E-03 0.363292 0.970E-03 0.007267 0.110E-04 11962.8533
569 -552.012864 0.101E-03 0.363308 0.969E-03 0.007268 0.110E-04 11968.1972
570 -552.012862 0.101E-03 0.363282 0.968E-03 0.007268 0.110E-04 11977.2207
571 -552.012856 0.101E-03 0.363221 0.968E-03 0.007267 0.110E-04 11981.9229
572 -552.012855 0.101E-03 0.363218 0.966E-03 0.007267 0.110E-04 11987.7178
573 -552.012850 0.101E-03 0.363166 0.966E-03 0.007266 0.110E-04 11995.4407
574 -552.012850 0.101E-03 0.363179 0.964E-03 0.007266 0.110E-04 12001.1419
575 -552.012842 0.101E-03 0.363105 0.965E-03 0.007265 0.110E-04 12005.5624
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
7.265230625418048E-003
-------
.. >>>>> [ RES MEM : 4.704075 GB ] [ VIRT MEM : 16.373806 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17417.056890 s ] [ CPU TIME: 2217689.830167 s ] <<<<< ..
* Number of generators 2621421
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.591824 GB ] [ VIRT MEM : 16.256611 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17417.135905 s ] [ CPU TIME: 2217699.942922 s ] <<<<< ..
* Number of selectors 2621421
* pt2_n_tasks_max 263
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9275776036903230
Summary at N_det = 2621440
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.96240013
# PT2 -0.05044218 0.00010092
# rPT2 -0.05007835 0.00010020
#
# E+PT2 -552.01284231 0.00010092
# E+rPT2 -552.01247848 0.00010020
# ============ =============================
N_det = 2621440
N_states = 1
* State 1
< S^2 > = 3.082233193533671E-003
E = -551.962400130328
Variance = 0.363104974207335 +/- 9.653839717974600E-004
PT norm = 8.523632221898156E-002 +/- 6.445757631543801E-005
PT2 = -5.044218224302292E-002 +/- 1.009245421204882E-004
rPT2 = -5.007835147025081E-002 +/- 1.001965907805866E-004
E+PT2 = -552.012842312571 +/- 1.009245421204882E-004
E+rPT2 = -552.012478481799 +/- 1.001965907805866E-004
-----
Energy components
=================
State 1
---------
Vnn = 202.700650649077
Ven = -1710.63040778355
Vee = 404.032238843537
Vecp = 0.000000000000000E+000
T = 551.935118160609
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0567 -552.04338862
-0.0631 -552.04650919
-0.0702 -552.04683307
-0.0780 -552.04770990
-0.0874 -552.04856412
-0.1004 -552.04779644
-0.1179 -552.04631451
=========== ===================
* Number of unique alpha determinants 328539
* Number of unique beta determinants 328529
.. >>>>> [ RES MEM : 4.529556 GB ] [ VIRT MEM : 17.050091 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17492.982682 s ] [ CPU TIME: 2227083.054777 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 5242880
* Number of threads for diagonalization 128
* Memory(Gb) 9.068373098969460
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -551.9624001303 0.003082 0.153E-02
1 -551.9724820379 0.002924 0.198E-03
2 -551.9727395924 0.003049 0.163E-04
3 -551.9727796963 0.003104 0.164E-05
4 -551.9727876994 0.003117 0.369E-06
5 -551.9727898685 0.003120 0.110E-06
6 -551.9727904934 0.003124 0.297E-07
7 -551.9727906631 0.003125 0.757E-08
8 -551.9727907028 0.003126 0.183E-08
9 -551.9727907121 0.003126 0.440E-09
10 -551.9727907143 0.003126 0.109E-09
11 -551.9727907149 0.003126 0.288E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 10.642975 GB ] [ VIRT MEM : 24.521542 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18286.781519 s ] [ CPU TIME: 2326147.841370 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.939804 GB ] [ VIRT MEM : 17.474651 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18287.318303 s ] [ CPU TIME: 2326162.365513 s ] <<<<< ..
* Energy of state 1 -551.9727907148732
* S^2 of state 1 0.3125576913419761E-02
* Saved determinants 5242880
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 4.497581 GB ] [ VIRT MEM : 17.001953 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18317.402433 s ] [ CPU TIME: 2326469.037873 s ] <<<<< ..
* Number of generators 5242850
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.714352 GB ] [ VIRT MEM : 17.221970 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18319.039539 s ] [ CPU TIME: 2326616.169182 s ] <<<<< ..
* Number of selectors 5242850
* pt2_n_tasks_max 525
* PT2 Energy denominator -551.9727907148732
.. >>>>> [ RES MEM : 5.497147 GB ] [ VIRT MEM : 18.049938 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18320.801965 s ] [ CPU TIME: 2326832.673651 s ] <<<<< ..
* Number of generators 5242850
* Number of comb teeth 100
.. >>>>> [ RES MEM : 5.535973 GB ] [ VIRT MEM : 18.089005 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18320.876181 s ] [ CPU TIME: 2326837.321214 s ] <<<<< ..
* Number of selectors 5242850
* pt2_n_tasks_max 525
* Number of tasks 5669504
* Number of fragmented tasks 10185
* Number of threads for PT2 128
* Memory (Gb) 48.47137038968503
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -552.015644 0.334E-03 0.312108 0.646E-02 0.006120 0.619E-05 3958.3567
4 -552.016725 0.121E-02 0.323635 0.134E-01 0.006213 0.102E-03 4807.6467
5 -552.016906 0.935E-03 0.325751 0.103E-01 0.006227 0.794E-04 5560.1157
6 -552.017892 0.129E-02 0.334810 0.127E-01 0.006327 0.126E-03 6354.8693
7 -552.017778 0.109E-02 0.334024 0.106E-01 0.006303 0.108E-03 6878.5441
8 -552.016950 0.127E-02 0.326347 0.121E-01 0.006209 0.136E-03 7660.2917
9 -552.016952 0.111E-02 0.326341 0.106E-01 0.006206 0.118E-03 8411.3200
10 -552.017235 0.103E-02 0.329126 0.991E-02 0.006234 0.107E-03 8587.5745
11 -552.017678 0.103E-02 0.333384 0.995E-02 0.006279 0.108E-03 8779.1699
12 -552.017586 0.953E-03 0.333128 0.912E-02 0.006261 0.101E-03 9145.5000
13 -552.017370 0.902E-03 0.331262 0.857E-02 0.006233 0.970E-04 9281.1488
14 -552.017262 0.841E-03 0.329515 0.812E-02 0.006232 0.897E-04 9660.2696
15 -552.017197 0.783E-03 0.328778 0.760E-02 0.006227 0.827E-04 9977.9761
16 -552.017095 0.739E-03 0.328055 0.714E-02 0.006212 0.788E-04 10029.3139
17 -552.017589 0.856E-03 0.332136 0.788E-02 0.006274 0.969E-04 10132.4857
18 -552.017379 0.840E-03 0.329683 0.788E-02 0.006261 0.930E-04 10411.7906
19 -552.017400 0.794E-03 0.329960 0.745E-02 0.006262 0.879E-04 10942.4816
20 -552.017356 0.754E-03 0.329721 0.707E-02 0.006253 0.838E-04 11401.4892
21 -552.017146 0.750E-03 0.327600 0.705E-02 0.006236 0.825E-04 11454.5189
22 -552.017101 0.716E-03 0.326923 0.675E-02 0.006236 0.786E-04 11589.4820
23 -552.016993 0.693E-03 0.325980 0.650E-02 0.006223 0.767E-04 11728.4843
24 -552.017119 0.675E-03 0.327164 0.633E-02 0.006235 0.745E-04 11916.7292
25 -552.017006 0.655E-03 0.325646 0.621E-02 0.006231 0.719E-04 12016.7908
26 -552.017020 0.630E-03 0.325466 0.597E-02 0.006237 0.693E-04 12102.0651
27 -552.017033 0.606E-03 0.325637 0.574E-02 0.006238 0.666E-04 12578.4789
28 -552.016933 0.592E-03 0.324790 0.560E-02 0.006227 0.650E-04 12974.5530
29 -552.017030 0.579E-03 0.325338 0.543E-02 0.006242 0.646E-04 13363.6447
30 -552.016956 0.567E-03 0.324577 0.531E-02 0.006235 0.631E-04 13704.2090
31 -552.016935 0.548E-03 0.324423 0.514E-02 0.006231 0.611E-04 13807.4579
32 -552.016912 0.531E-03 0.324301 0.497E-02 0.006227 0.593E-04 14136.2161
33 -552.016810 0.523E-03 0.323387 0.487E-02 0.006217 0.584E-04 14239.4219
34 -552.016789 0.508E-03 0.322974 0.474E-02 0.006218 0.566E-04 14628.3355
35 -552.016759 0.492E-03 0.322781 0.457E-02 0.006213 0.553E-04 14744.3412
36 -552.016694 0.482E-03 0.322153 0.448E-02 0.006206 0.542E-04 14873.3513
37 -552.016785 0.482E-03 0.323107 0.450E-02 0.006214 0.540E-04 14969.6309
38 -552.016802 0.469E-03 0.323126 0.438E-02 0.006217 0.526E-04 15053.0423
39 -552.016953 0.481E-03 0.324525 0.447E-02 0.006234 0.543E-04 15163.3849
40 -552.017050 0.479E-03 0.325616 0.450E-02 0.006242 0.535E-04 15290.6078
41 -552.017039 0.463E-03 0.325535 0.434E-02 0.006242 0.517E-04 15510.7235
42 -552.016994 0.454E-03 0.325078 0.426E-02 0.006238 0.506E-04 15655.3612
43 -552.016976 0.443E-03 0.324854 0.416E-02 0.006236 0.494E-04 15891.8024
44 -552.017007 0.429E-03 0.325208 0.405E-02 0.006238 0.474E-04 15963.1571
45 -552.017058 0.422E-03 0.325704 0.399E-02 0.006244 0.467E-04 16096.8654
46 -552.016972 0.422E-03 0.324946 0.398E-02 0.006233 0.469E-04 16151.3006
47 -552.016919 0.413E-03 0.324412 0.389E-02 0.006228 0.460E-04 16333.2361
48 -552.016948 0.405E-03 0.324521 0.381E-02 0.006233 0.453E-04 16428.4493
49 -552.016926 0.397E-03 0.324475 0.373E-02 0.006229 0.446E-04 16522.6255
50 -552.017067 0.407E-03 0.325748 0.381E-02 0.006245 0.458E-04 16648.4738
51 -552.017197 0.420E-03 0.326943 0.392E-02 0.006260 0.473E-04 16763.3507
52 -552.017194 0.416E-03 0.326997 0.386E-02 0.006258 0.473E-04 16864.6068
53 -552.017137 0.412E-03 0.326323 0.385E-02 0.006254 0.466E-04 16952.0844
54 -552.017139 0.404E-03 0.326413 0.378E-02 0.006254 0.457E-04 17074.3713
55 -552.017127 0.396E-03 0.326357 0.369E-02 0.006252 0.448E-04 17180.6561
56 -552.017145 0.389E-03 0.326632 0.364E-02 0.006254 0.440E-04 17207.8383
57 -552.017124 0.383E-03 0.326381 0.358E-02 0.006252 0.433E-04 17213.4518
58 -552.017096 0.377E-03 0.326112 0.353E-02 0.006249 0.426E-04 17309.0342
59 -552.017094 0.371E-03 0.326135 0.347E-02 0.006248 0.419E-04 17323.9010
60 -552.017088 0.365E-03 0.326179 0.341E-02 0.006247 0.412E-04 17376.7611
61 -552.017214 0.378E-03 0.327389 0.357E-02 0.006260 0.420E-04 17429.4002
62 -552.017292 0.380E-03 0.328132 0.359E-02 0.006269 0.422E-04 17494.6058
63 -552.017297 0.374E-03 0.328223 0.353E-02 0.006269 0.416E-04 17600.3888
64 -552.017271 0.369E-03 0.327971 0.349E-02 0.006266 0.410E-04 17616.1081
65 -552.017301 0.365E-03 0.328298 0.345E-02 0.006268 0.405E-04 17652.9838
67 -552.017263 0.357E-03 0.328027 0.337E-02 0.006263 0.397E-04 17708.7143
68 -552.017270 0.352E-03 0.328114 0.333E-02 0.006263 0.391E-04 17784.5613
69 -552.017282 0.347E-03 0.328250 0.328E-02 0.006264 0.385E-04 17871.3289
70 -552.017251 0.343E-03 0.327955 0.325E-02 0.006261 0.381E-04 17876.8463
71 -552.017176 0.346E-03 0.327279 0.327E-02 0.006253 0.385E-04 17981.6147
72 -552.017151 0.343E-03 0.327075 0.323E-02 0.006249 0.382E-04 18008.4453
73 -552.017200 0.342E-03 0.327695 0.325E-02 0.006253 0.379E-04 18048.9549
74 -552.017193 0.337E-03 0.327694 0.320E-02 0.006251 0.374E-04 18156.4266
75 -552.017255 0.338E-03 0.328265 0.321E-02 0.006258 0.375E-04 18188.1713
76 -552.017257 0.334E-03 0.328283 0.317E-02 0.006259 0.370E-04 18240.3881
77 -552.017256 0.330E-03 0.328183 0.314E-02 0.006260 0.366E-04 18340.8453
78 -552.017258 0.326E-03 0.328172 0.310E-02 0.006261 0.361E-04 18420.0894
79 -552.017247 0.322E-03 0.328024 0.306E-02 0.006260 0.357E-04 18431.3970
80 -552.017247 0.320E-03 0.328074 0.304E-02 0.006259 0.355E-04 18530.5164
81 -552.017201 0.320E-03 0.327695 0.303E-02 0.006253 0.356E-04 18557.9526
82 -552.017230 0.317E-03 0.327956 0.300E-02 0.006256 0.353E-04 18637.3194
83 -552.017202 0.315E-03 0.327647 0.298E-02 0.006254 0.350E-04 18647.2664
84 -552.017214 0.311E-03 0.327710 0.295E-02 0.006256 0.346E-04 18739.0304
85 -552.017222 0.307E-03 0.327776 0.292E-02 0.006257 0.342E-04 18791.4839
86 -552.017201 0.305E-03 0.327551 0.289E-02 0.006254 0.340E-04 18870.5542
87 -552.017241 0.304E-03 0.327952 0.289E-02 0.006258 0.338E-04 18957.5766
88 -552.017203 0.303E-03 0.327634 0.287E-02 0.006253 0.338E-04 18963.2371
89 -552.017241 0.302E-03 0.327956 0.286E-02 0.006257 0.337E-04 19030.2575
90 -552.017223 0.299E-03 0.327795 0.283E-02 0.006255 0.334E-04 19056.7321
91 -552.017202 0.294E-03 0.327634 0.279E-02 0.006252 0.328E-04 19150.3189
92 -552.017232 0.293E-03 0.327876 0.277E-02 0.006256 0.326E-04 19213.8738
93 -552.017274 0.292E-03 0.328223 0.276E-02 0.006261 0.327E-04 19277.3308
94 -552.017289 0.290E-03 0.328491 0.274E-02 0.006261 0.323E-04 19294.9137
95 -552.017247 0.290E-03 0.328065 0.275E-02 0.006256 0.323E-04 19327.0823
96 -552.017219 0.288E-03 0.327779 0.273E-02 0.006254 0.321E-04 19397.6729
97 -552.017183 0.286E-03 0.327458 0.271E-02 0.006250 0.318E-04 19481.9727
98 -552.017178 0.283E-03 0.327394 0.268E-02 0.006249 0.315E-04 19511.8332
99 -552.017240 0.287E-03 0.327946 0.271E-02 0.006256 0.320E-04 19513.4022
100 -552.017250 0.284E-03 0.328017 0.269E-02 0.006258 0.318E-04 19563.7659
101 -552.017274 0.282E-03 0.328242 0.267E-02 0.006260 0.315E-04 19593.0751
102 -552.017253 0.280E-03 0.327998 0.266E-02 0.006259 0.312E-04 19595.8487
103 -552.017218 0.280E-03 0.327734 0.264E-02 0.006254 0.313E-04 19691.7465
104 -552.017220 0.277E-03 0.327787 0.262E-02 0.006253 0.310E-04 19795.5992
105 -552.017219 0.274E-03 0.327725 0.259E-02 0.006254 0.307E-04 19872.8992
106 -552.017215 0.272E-03 0.327687 0.257E-02 0.006253 0.306E-04 19875.7455
107 -552.017250 0.272E-03 0.327999 0.257E-02 0.006257 0.306E-04 19914.7022
108 -552.017233 0.270E-03 0.327853 0.255E-02 0.006255 0.304E-04 19924.6817
109 -552.017198 0.270E-03 0.327480 0.255E-02 0.006252 0.302E-04 19958.9687
110 -552.017216 0.268E-03 0.327732 0.254E-02 0.006253 0.300E-04 20009.8626
111 -552.017196 0.266E-03 0.327578 0.252E-02 0.006251 0.298E-04 20080.7659
112 -552.017159 0.267E-03 0.327272 0.252E-02 0.006246 0.298E-04 20106.7365
113 -552.017139 0.265E-03 0.327066 0.251E-02 0.006244 0.296E-04 20187.4609
114 -552.017151 0.263E-03 0.327196 0.249E-02 0.006245 0.294E-04 20248.8404
115 -552.017160 0.261E-03 0.327312 0.247E-02 0.006245 0.291E-04 20293.8535
116 -552.017158 0.259E-03 0.327308 0.245E-02 0.006245 0.289E-04 20299.8394
117 -552.017133 0.258E-03 0.327046 0.244E-02 0.006243 0.287E-04 20317.8004
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792 -552.017092 0.896E-04 0.326082 0.847E-03 0.006245 0.989E-05 34195.7682
793 -552.017094 0.895E-04 0.326100 0.846E-03 0.006245 0.988E-05 34210.7356
794 -552.017098 0.895E-04 0.326140 0.846E-03 0.006246 0.988E-05 34217.6152
795 -552.017098 0.894E-04 0.326151 0.845E-03 0.006246 0.987E-05 34234.8251
796 -552.017100 0.893E-04 0.326172 0.844E-03 0.006246 0.986E-05 34239.2486
797 -552.017099 0.892E-04 0.326165 0.843E-03 0.006246 0.984E-05 34261.3955
799 -552.017109 0.896E-04 0.326243 0.846E-03 0.006247 0.990E-05 34287.4528
800 -552.017109 0.895E-04 0.326243 0.845E-03 0.006247 0.989E-05 34296.6948
801 -552.017107 0.894E-04 0.326226 0.844E-03 0.006247 0.987E-05 34301.9542
802 -552.017105 0.893E-04 0.326220 0.844E-03 0.006247 0.987E-05 34313.7420
804 -552.017102 0.892E-04 0.326186 0.842E-03 0.006246 0.986E-05 34320.6226
805 -552.017100 0.891E-04 0.326171 0.842E-03 0.006246 0.985E-05 34341.7658
806 -552.017097 0.891E-04 0.326141 0.841E-03 0.006246 0.984E-05 34346.6516
807 -552.017096 0.890E-04 0.326128 0.840E-03 0.006246 0.983E-05 34350.1135
808 -552.017089 0.891E-04 0.326067 0.841E-03 0.006245 0.984E-05 34365.6293
809 -552.017085 0.891E-04 0.326027 0.841E-03 0.006244 0.984E-05 34371.1667
810 -552.017081 0.891E-04 0.325987 0.841E-03 0.006244 0.984E-05 34375.2616
811 -552.017076 0.891E-04 0.325941 0.841E-03 0.006243 0.984E-05 34378.4041
812 -552.017080 0.891E-04 0.325974 0.841E-03 0.006244 0.985E-05 34392.3209
815 -552.017082 0.889E-04 0.325988 0.838E-03 0.006244 0.982E-05 34394.3143
816 -552.017078 0.889E-04 0.325942 0.839E-03 0.006244 0.982E-05 34397.7120
817 -552.017081 0.888E-04 0.325966 0.838E-03 0.006244 0.982E-05 34422.4582
818 -552.017079 0.887E-04 0.325948 0.837E-03 0.006244 0.981E-05 34429.1391
819 -552.017075 0.887E-04 0.325907 0.837E-03 0.006244 0.981E-05 34447.3528
821 -552.017072 0.886E-04 0.325878 0.836E-03 0.006243 0.979E-05 34455.1193
822 -552.017076 0.885E-04 0.325912 0.835E-03 0.006244 0.979E-05 34459.2349
823 -552.017079 0.885E-04 0.325938 0.835E-03 0.006244 0.978E-05 34472.5324
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
6.243604114289049E-003
-------
.. >>>>> [ RES MEM : 5.988060 GB ] [ VIRT MEM : 17.907997 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52814.228624 s ] [ CPU TIME: 6723173.505910 s ] <<<<< ..
* Number of generators 5242850
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.988640 GB ] [ VIRT MEM : 17.907997 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52814.342897 s ] [ CPU TIME: 6723174.405023 s ] <<<<< ..
* Number of selectors 5242850
* pt2_n_tasks_max 525
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9367510423018650
Summary at N_det = 5242880
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.97279071
# PT2 -0.04428319 0.00008850
# rPT2 -0.04400841 0.00008795
#
# E+PT2 -552.01707390 0.00008850
# E+rPT2 -552.01679913 0.00008795
# ============ =============================
N_det = 5242880
N_states = 1
* State 1
< S^2 > = 3.125576913419761E-003
E = -551.972790714873
Variance = 0.325889668855455 +/- 8.351543416636143E-004
PT norm = 7.901648001707649E-002 +/- 6.188895726762053E-005
PT2 = -4.428318611661260E-002 +/- 8.850392630314011E-005
rPT2 = -4.400841499568221E-002 +/- 8.795477152974564E-005
E+PT2 = -552.017073900990 +/- 8.850392630314011E-005
E+rPT2 = -552.016799129869 +/- 8.795477152974564E-005
-----
Energy components
=================
State 1
---------
Vnn = 202.700650649077
Ven = -1710.64402321178
Vee = 404.013344525118
Vecp = 0.000000000000000E+000
T = 551.957237322711
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0501 -552.04812481
-0.0567 -552.04581673
-0.0631 -552.04673044
-0.0702 -552.04686830
-0.0780 -552.04745822
-0.0874 -552.04814012
-0.1004 -552.04765947
=========== ===================
* Number of unique alpha determinants 552695
* Number of unique beta determinants 552686
.. >>>>> [ RES MEM : 7.559460 GB ] [ VIRT MEM : 20.706581 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53213.418419 s ] [ CPU TIME: 6768258.021132 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 10485760
* Number of threads for diagonalization 128
* Memory(Gb) 17.58870315551758
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -551.9727907149 0.003126 0.144E-02
1 -551.9824704988 0.002861 0.185E-03
2 -551.9827256541 0.002979 0.164E-04
3 -551.9827646877 0.003027 0.165E-05
4 -551.9827727493 0.003038 0.373E-06
5 -551.9827749702 0.003038 0.114E-06
6 -551.9827756276 0.003040 0.336E-07
7 -551.9827758235 0.003042 0.936E-08
8 -551.9827758749 0.003042 0.252E-08
9 -551.9827758882 0.003042 0.662E-09
10 -551.9827758916 0.003042 0.178E-09
11 -551.9827758926 0.003042 0.475E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 18.881859 GB ] [ VIRT MEM : 34.714401 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 57490.451402 s ] [ CPU TIME: 7263757.765750 s ] <<<<< ..
.. >>>>> [ RES MEM : 7.397427 GB ] [ VIRT MEM : 20.534695 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 57491.530254 s ] [ CPU TIME: 7263762.579961 s ] <<<<< ..
* Energy of state 1 -551.9827758925542
* S^2 of state 1 0.3042462758674563E-02
* Saved determinants 10485760
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 7.389584 GB ] [ VIRT MEM : 20.534695 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 57559.664735 s ] [ CPU TIME: 7264306.830530 s ] <<<<< ..
* Number of generators 10485749
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.166443 GB ] [ VIRT MEM : 19.731476 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 57563.276100 s ] [ CPU TIME: 7264552.580288 s ] <<<<< ..
* Number of selectors 10485749
* pt2_n_tasks_max 950
* PT2 Energy denominator -551.9827758925542
.. >>>>> [ RES MEM : 8.745201 GB ] [ VIRT MEM : 21.444374 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 57568.421844 s ] [ CPU TIME: 7265091.168204 s ] <<<<< ..
* Number of generators 10485749
* Number of comb teeth 100
.. >>>>> [ RES MEM : 8.745201 GB ] [ VIRT MEM : 21.444374 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 57568.630164 s ] [ CPU TIME: 7265091.376432 s ] <<<<< ..
* Number of selectors 10485749
* pt2_n_tasks_max 950
* Number of tasks 11195680
* Number of fragmented tasks 10839
* Number of threads for PT2 128
* Memory (Gb) 49.07123572092503
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -552.019495 0.143E-02 0.270303 0.996E-02 0.005160 0.214E-03 8608.5973
4 -552.018926 0.114E-02 0.265723 0.833E-02 0.005084 0.165E-03 10384.2663
5 -552.018776 0.870E-03 0.265235 0.628E-02 0.005051 0.129E-03 11818.1740
6 -552.018757 0.701E-03 0.265233 0.506E-02 0.005049 0.104E-03 13416.3107
7 -552.018567 0.620E-03 0.263305 0.469E-02 0.005028 0.895E-04 14589.9368
8 -552.018940 0.665E-03 0.267336 0.585E-02 0.005061 0.853E-04 16218.6031
9 -552.019697 0.978E-03 0.273879 0.849E-02 0.005150 0.119E-03 17744.8981
10 -552.019934 0.905E-03 0.275913 0.785E-02 0.005180 0.110E-03 17950.9879
11 -552.020028 0.822E-03 0.277931 0.739E-02 0.005175 0.994E-04 18218.7105
12 -552.019911 0.760E-03 0.276758 0.685E-02 0.005165 0.912E-04 18976.2534
13 -552.020030 0.708E-03 0.278690 0.659E-02 0.005169 0.838E-04 19280.9151
14 -552.019881 0.672E-03 0.277348 0.624E-02 0.005150 0.799E-04 20229.1839
15 -552.019941 0.628E-03 0.277629 0.581E-02 0.005161 0.751E-04 20978.4450
16 -552.020502 0.816E-03 0.282684 0.746E-02 0.005225 0.951E-04 21065.8262
17 -552.020466 0.767E-03 0.282265 0.702E-02 0.005220 0.893E-04 21318.9205
18 -552.020446 0.722E-03 0.281702 0.663E-02 0.005223 0.841E-04 21899.1635
19 -552.020463 0.682E-03 0.281856 0.627E-02 0.005226 0.795E-04 23059.5678
20 -552.020577 0.657E-03 0.282914 0.604E-02 0.005239 0.765E-04 24160.3412
21 -552.020453 0.637E-03 0.282108 0.580E-02 0.005220 0.752E-04 24319.2409
22 -552.020470 0.607E-03 0.282601 0.555E-02 0.005218 0.717E-04 24630.7594
23 -552.020556 0.587E-03 0.283218 0.534E-02 0.005231 0.697E-04 24919.4565
24 -552.020792 0.610E-03 0.285507 0.561E-02 0.005254 0.709E-04 25352.3004
25 -552.020878 0.593E-03 0.286620 0.550E-02 0.005259 0.684E-04 25596.2981
26 -552.021017 0.586E-03 0.287709 0.540E-02 0.005277 0.681E-04 25793.7630
27 -552.021084 0.568E-03 0.288278 0.522E-02 0.005284 0.659E-04 26955.6987
28 -552.021136 0.550E-03 0.288941 0.508E-02 0.005289 0.636E-04 27962.1296
29 -552.021159 0.531E-03 0.289250 0.490E-02 0.005290 0.615E-04 28729.1405
30 -552.021301 0.532E-03 0.290629 0.493E-02 0.005305 0.613E-04 29480.8043
31 -552.021221 0.520E-03 0.289901 0.482E-02 0.005296 0.600E-04 29726.0022
32 -552.021289 0.511E-03 0.290697 0.475E-02 0.005301 0.586E-04 30379.6849
33 -552.021303 0.495E-03 0.290900 0.460E-02 0.005301 0.568E-04 30652.2281
34 -552.021317 0.480E-03 0.290948 0.447E-02 0.005305 0.552E-04 31507.1164
35 -552.021452 0.484E-03 0.292167 0.448E-02 0.005319 0.555E-04 31754.0196
36 -552.021370 0.478E-03 0.291469 0.441E-02 0.005309 0.549E-04 32036.3394
37 -552.021383 0.465E-03 0.291454 0.429E-02 0.005313 0.536E-04 32231.8725
38 -552.021430 0.455E-03 0.292011 0.421E-02 0.005317 0.523E-04 32380.2428
39 -552.021346 0.451E-03 0.291125 0.420E-02 0.005309 0.517E-04 32615.1826
40 -552.021384 0.441E-03 0.291365 0.410E-02 0.005315 0.507E-04 32855.5250
41 -552.021326 0.434E-03 0.290858 0.403E-02 0.005309 0.498E-04 33383.6194
42 -552.021320 0.421E-03 0.290874 0.391E-02 0.005306 0.481E-04 33926.3022
43 -552.021342 0.412E-03 0.291136 0.383E-02 0.005307 0.470E-04 34614.8640
44 -552.021345 0.404E-03 0.291165 0.376E-02 0.005308 0.461E-04 34775.2396
45 -552.021326 0.395E-03 0.290932 0.368E-02 0.005307 0.451E-04 35151.3492
46 -552.021292 0.389E-03 0.290682 0.362E-02 0.005303 0.442E-04 35269.5639
47 -552.021262 0.381E-03 0.290329 0.356E-02 0.005301 0.433E-04 35725.1241
48 -552.021369 0.388E-03 0.291342 0.363E-02 0.005313 0.441E-04 35912.9848
49 -552.021372 0.380E-03 0.291298 0.355E-02 0.005313 0.431E-04 36124.5118
50 -552.021279 0.386E-03 0.290289 0.364E-02 0.005306 0.430E-04 36439.1551
51 -552.021201 0.386E-03 0.289612 0.363E-02 0.005297 0.432E-04 36675.5238
52 -552.021127 0.386E-03 0.288961 0.362E-02 0.005288 0.432E-04 36909.7658
53 -552.021151 0.379E-03 0.289071 0.355E-02 0.005292 0.427E-04 37076.6297
54 -552.021225 0.379E-03 0.289670 0.353E-02 0.005302 0.430E-04 37354.3976
55 -552.021172 0.376E-03 0.289258 0.349E-02 0.005295 0.428E-04 37583.1691
56 -552.021089 0.376E-03 0.288461 0.350E-02 0.005286 0.426E-04 37717.2989
57 -552.021178 0.380E-03 0.289302 0.354E-02 0.005295 0.429E-04 37730.6846
58 -552.021167 0.374E-03 0.289214 0.348E-02 0.005294 0.422E-04 37994.7422
60 -552.021090 0.381E-03 0.288533 0.354E-02 0.005286 0.429E-04 38107.4743
61 -552.021129 0.376E-03 0.288864 0.350E-02 0.005290 0.425E-04 38230.5028
62 -552.021204 0.378E-03 0.289536 0.351E-02 0.005299 0.427E-04 38370.5398
63 -552.021207 0.372E-03 0.289649 0.345E-02 0.005299 0.420E-04 38606.9129
64 -552.021143 0.372E-03 0.289046 0.345E-02 0.005292 0.420E-04 38638.9595
65 -552.021131 0.366E-03 0.288955 0.340E-02 0.005290 0.414E-04 38721.5987
66 -552.021112 0.361E-03 0.288718 0.336E-02 0.005289 0.408E-04 38724.3862
67 -552.021107 0.356E-03 0.288693 0.331E-02 0.005288 0.402E-04 38864.5340
68 -552.021090 0.351E-03 0.288586 0.326E-02 0.005285 0.397E-04 39038.7978
69 -552.021148 0.351E-03 0.289197 0.327E-02 0.005290 0.394E-04 39219.0961
70 -552.021138 0.346E-03 0.289050 0.323E-02 0.005290 0.391E-04 39244.0368
71 -552.021198 0.347E-03 0.289560 0.322E-02 0.005297 0.392E-04 39484.7756
72 -552.021175 0.343E-03 0.289471 0.318E-02 0.005293 0.389E-04 39494.9033
73 -552.021116 0.343E-03 0.288936 0.318E-02 0.005286 0.389E-04 39577.3617
74 -552.021124 0.338E-03 0.289020 0.314E-02 0.005287 0.384E-04 39820.8282
75 -552.021174 0.337E-03 0.289461 0.313E-02 0.005293 0.381E-04 39905.1400
76 -552.021295 0.354E-03 0.290594 0.329E-02 0.005307 0.399E-04 40033.8654
77 -552.021311 0.350E-03 0.290780 0.325E-02 0.005308 0.394E-04 40259.2846
78 -552.021268 0.348E-03 0.290355 0.324E-02 0.005304 0.391E-04 40440.0224
79 -552.021253 0.344E-03 0.290192 0.320E-02 0.005303 0.386E-04 40482.2277
80 -552.021256 0.339E-03 0.290175 0.316E-02 0.005303 0.381E-04 40714.6303
81 -552.021278 0.336E-03 0.290343 0.313E-02 0.005306 0.378E-04 40838.3893
82 -552.021323 0.335E-03 0.290831 0.313E-02 0.005310 0.375E-04 41024.7872
83 -552.021323 0.331E-03 0.290761 0.309E-02 0.005311 0.371E-04 41058.6612
84 -552.021315 0.328E-03 0.290668 0.307E-02 0.005310 0.366E-04 41238.2881
85 -552.021250 0.331E-03 0.290067 0.309E-02 0.005303 0.370E-04 41373.1347
86 -552.021237 0.327E-03 0.289908 0.306E-02 0.005302 0.366E-04 41551.9725
87 -552.021222 0.324E-03 0.289861 0.302E-02 0.005299 0.363E-04 41744.5789
88 -552.021230 0.320E-03 0.289914 0.299E-02 0.005300 0.359E-04 41753.2739
89 -552.021259 0.318E-03 0.290075 0.296E-02 0.005305 0.358E-04 41918.3319
90 -552.021236 0.316E-03 0.289826 0.294E-02 0.005303 0.355E-04 41960.4594
91 -552.021211 0.313E-03 0.289667 0.291E-02 0.005299 0.353E-04 42205.6809
92 -552.021186 0.311E-03 0.289412 0.289E-02 0.005297 0.350E-04 42320.2238
93 -552.021148 0.310E-03 0.289042 0.288E-02 0.005293 0.348E-04 42461.0685
94 -552.021205 0.311E-03 0.289696 0.293E-02 0.005298 0.348E-04 42499.0898
95 -552.021244 0.310E-03 0.290159 0.293E-02 0.005301 0.345E-04 42555.2942
96 -552.021221 0.308E-03 0.289957 0.291E-02 0.005298 0.342E-04 42701.2950
97 -552.021272 0.309E-03 0.290481 0.292E-02 0.005303 0.342E-04 42910.9984
98 -552.021354 0.317E-03 0.291202 0.298E-02 0.005312 0.352E-04 43001.9915
99 -552.021350 0.314E-03 0.291142 0.295E-02 0.005312 0.348E-04 43008.1401
100 -552.021344 0.311E-03 0.291076 0.292E-02 0.005311 0.345E-04 43116.4927
101 -552.021358 0.308E-03 0.291210 0.290E-02 0.005313 0.342E-04 43205.5723
102 -552.021321 0.307E-03 0.290886 0.289E-02 0.005309 0.341E-04 43230.2480
103 -552.021345 0.305E-03 0.291148 0.287E-02 0.005311 0.338E-04 43425.4940
104 -552.021332 0.304E-03 0.290941 0.286E-02 0.005311 0.338E-04 43649.9610
105 -552.021338 0.301E-03 0.290955 0.283E-02 0.005313 0.335E-04 43872.5800
106 -552.021323 0.298E-03 0.290833 0.280E-02 0.005311 0.332E-04 43875.8735
107 -552.021344 0.296E-03 0.291067 0.279E-02 0.005313 0.330E-04 43965.6595
108 -552.021320 0.295E-03 0.290847 0.277E-02 0.005310 0.328E-04 43973.3939
109 -552.021326 0.291E-03 0.290915 0.274E-02 0.005310 0.324E-04 44068.5059
110 -552.021328 0.289E-03 0.290995 0.272E-02 0.005309 0.321E-04 44198.8357
111 -552.021303 0.287E-03 0.290794 0.270E-02 0.005306 0.320E-04 44381.8905
112 -552.021337 0.287E-03 0.291091 0.269E-02 0.005310 0.319E-04 44438.6007
113 -552.021371 0.286E-03 0.291402 0.269E-02 0.005314 0.319E-04 44614.3657
114 -552.021336 0.286E-03 0.291028 0.269E-02 0.005310 0.318E-04 44809.6425
115 -552.021310 0.285E-03 0.290726 0.268E-02 0.005308 0.315E-04 44924.1357
116 -552.021285 0.282E-03 0.290580 0.266E-02 0.005304 0.313E-04 44931.8086
117 -552.021319 0.282E-03 0.290839 0.265E-02 0.005308 0.313E-04 44969.9193
118 -552.021267 0.284E-03 0.290363 0.267E-02 0.005302 0.316E-04 45074.3390
119 -552.021274 0.282E-03 0.290493 0.265E-02 0.005303 0.314E-04 45127.5843
120 -552.021274 0.280E-03 0.290485 0.263E-02 0.005302 0.311E-04 45342.2156
121 -552.021262 0.278E-03 0.290376 0.261E-02 0.005301 0.309E-04 45377.7410
122 -552.021228 0.277E-03 0.290076 0.261E-02 0.005297 0.308E-04 45513.2310
123 -552.021285 0.281E-03 0.290644 0.265E-02 0.005303 0.311E-04 45743.9375
124 -552.021264 0.279E-03 0.290419 0.263E-02 0.005301 0.309E-04 45944.5792
125 -552.021233 0.281E-03 0.290149 0.264E-02 0.005297 0.312E-04 46132.7203
126 -552.021229 0.279E-03 0.290101 0.262E-02 0.005297 0.310E-04 46343.8700
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1181 -552.021252 0.849E-04 0.290452 0.805E-03 0.005298 0.935E-05 85988.0060
1184 -552.021254 0.850E-04 0.290471 0.805E-03 0.005298 0.935E-05 85996.8071
1185 -552.021258 0.850E-04 0.290515 0.806E-03 0.005298 0.936E-05 86006.6380
1186 -552.021255 0.850E-04 0.290487 0.805E-03 0.005298 0.936E-05 86032.5821
1188 -552.021258 0.850E-04 0.290510 0.805E-03 0.005298 0.935E-05 86076.7670
1190 -552.021257 0.849E-04 0.290510 0.805E-03 0.005298 0.934E-05 86098.2904
1191 -552.021259 0.848E-04 0.290527 0.804E-03 0.005298 0.933E-05 86122.1881
1192 -552.021256 0.848E-04 0.290498 0.804E-03 0.005298 0.933E-05 86133.4580
1193 -552.021254 0.848E-04 0.290480 0.803E-03 0.005298 0.932E-05 86170.0626
1194 -552.021252 0.847E-04 0.290454 0.803E-03 0.005298 0.932E-05 86172.3911
1195 -552.021249 0.847E-04 0.290427 0.803E-03 0.005297 0.932E-05 86177.8905
1196 -552.021249 0.846E-04 0.290426 0.802E-03 0.005297 0.931E-05 86218.3866
1199 -552.021250 0.844E-04 0.290442 0.800E-03 0.005298 0.929E-05 86231.6553
1200 -552.021250 0.844E-04 0.290432 0.800E-03 0.005298 0.928E-05 86265.9793
1202 -552.021251 0.843E-04 0.290443 0.799E-03 0.005298 0.927E-05 86273.7807
1203 -552.021246 0.844E-04 0.290397 0.800E-03 0.005297 0.928E-05 86314.0709
1204 -552.021244 0.843E-04 0.290370 0.799E-03 0.005297 0.928E-05 86317.1203
1205 -552.021244 0.843E-04 0.290372 0.799E-03 0.005297 0.927E-05 86328.6026
1206 -552.021241 0.842E-04 0.290345 0.798E-03 0.005297 0.927E-05 86341.6412
1207 -552.021239 0.842E-04 0.290329 0.798E-03 0.005296 0.926E-05 86367.2365
1208 -552.021245 0.843E-04 0.290381 0.799E-03 0.005297 0.928E-05 86376.3818
1209 -552.021247 0.837E-04 0.290404 0.793E-03 0.005297 0.921E-05 86407.4167
1211 -552.021247 0.837E-04 0.290401 0.793E-03 0.005297 0.921E-05 86417.8373
1212 -552.021252 0.837E-04 0.290443 0.793E-03 0.005298 0.921E-05 86421.5995
1213 -552.021254 0.837E-04 0.290463 0.793E-03 0.005298 0.921E-05 86429.2994
1214 -552.021251 0.837E-04 0.290430 0.793E-03 0.005298 0.921E-05 86455.3494
1215 -552.021256 0.837E-04 0.290478 0.794E-03 0.005298 0.921E-05 86466.6355
1216 -552.021258 0.837E-04 0.290496 0.793E-03 0.005299 0.921E-05 86507.2477
1219 -552.021258 0.835E-04 0.290491 0.792E-03 0.005299 0.919E-05 86516.1247
1220 -552.021255 0.835E-04 0.290465 0.791E-03 0.005298 0.919E-05 86523.5722
1221 -552.021258 0.835E-04 0.290491 0.791E-03 0.005299 0.919E-05 86534.1629
1222 -552.021256 0.835E-04 0.290464 0.791E-03 0.005298 0.918E-05 86554.8331
1224 -552.021252 0.834E-04 0.290431 0.790E-03 0.005298 0.918E-05 86561.2291
1225 -552.021252 0.833E-04 0.290434 0.790E-03 0.005298 0.917E-05 86579.7024
1226 -552.021250 0.833E-04 0.290407 0.789E-03 0.005298 0.917E-05 86603.1486
1228 -552.021250 0.832E-04 0.290415 0.788E-03 0.005298 0.915E-05 86625.7509
1229 -552.021250 0.831E-04 0.290411 0.788E-03 0.005298 0.915E-05 86650.8739
1231 -552.021250 0.831E-04 0.290422 0.788E-03 0.005298 0.915E-05 86672.1546
1232 -552.021250 0.830E-04 0.290422 0.787E-03 0.005298 0.914E-05 86696.6853
1235 -552.021244 0.829E-04 0.290359 0.786E-03 0.005297 0.912E-05 86714.1591
1236 -552.021243 0.829E-04 0.290352 0.785E-03 0.005297 0.912E-05 86721.0419
1237 -552.021245 0.828E-04 0.290368 0.785E-03 0.005297 0.911E-05 86743.8181
1238 -552.021250 0.829E-04 0.290418 0.786E-03 0.005298 0.912E-05 86762.2689
1239 -552.021247 0.829E-04 0.290391 0.785E-03 0.005298 0.912E-05 86789.7589
1241 -552.021247 0.828E-04 0.290386 0.785E-03 0.005298 0.911E-05 86794.6940
1242 -552.021246 0.828E-04 0.290378 0.785E-03 0.005297 0.911E-05 86819.1337
1243 -552.021250 0.828E-04 0.290407 0.785E-03 0.005298 0.912E-05 86835.5287
1244 -552.021248 0.828E-04 0.290387 0.784E-03 0.005298 0.911E-05 86837.2831
1245 -552.021252 0.828E-04 0.290423 0.785E-03 0.005298 0.911E-05 86860.9410
1246 -552.021253 0.827E-04 0.290429 0.784E-03 0.005298 0.911E-05 86882.0304
1247 -552.021257 0.828E-04 0.290475 0.785E-03 0.005299 0.910E-05 86885.2174
1248 -552.021256 0.827E-04 0.290474 0.784E-03 0.005298 0.910E-05 86896.0628
1249 -552.021255 0.826E-04 0.290466 0.783E-03 0.005298 0.909E-05 86901.3694
1250 -552.021254 0.826E-04 0.290453 0.783E-03 0.005298 0.909E-05 86928.9350
1252 -552.021249 0.825E-04 0.290415 0.782E-03 0.005298 0.908E-05 86943.1568
1253 -552.021250 0.825E-04 0.290420 0.782E-03 0.005298 0.907E-05 86953.4819
1254 -552.021248 0.824E-04 0.290403 0.781E-03 0.005298 0.907E-05 86981.6172
1255 -552.021248 0.824E-04 0.290409 0.781E-03 0.005298 0.906E-05 86992.4391
1256 -552.021246 0.823E-04 0.290393 0.780E-03 0.005297 0.906E-05 87001.1338
1257 -552.021248 0.823E-04 0.290410 0.780E-03 0.005298 0.905E-05 87018.5504
1258 -552.021250 0.822E-04 0.290432 0.780E-03 0.005298 0.905E-05 87021.0723
1259 -552.021251 0.822E-04 0.290428 0.779E-03 0.005298 0.904E-05 87028.5417
1260 -552.021251 0.821E-04 0.290428 0.778E-03 0.005298 0.903E-05 87038.1880
1261 -552.021251 0.820E-04 0.290435 0.778E-03 0.005298 0.903E-05 87066.5022
1262 -552.021250 0.820E-04 0.290434 0.777E-03 0.005298 0.902E-05 87084.7877
1263 -552.021246 0.820E-04 0.290394 0.778E-03 0.005297 0.903E-05 87094.0701
1264 -552.021246 0.820E-04 0.290398 0.777E-03 0.005297 0.902E-05 87113.3714
1266 -552.021245 0.818E-04 0.290383 0.776E-03 0.005297 0.901E-05 87115.1640
1267 -552.021246 0.818E-04 0.290385 0.775E-03 0.005297 0.900E-05 87140.2515
1268 -552.021244 0.817E-04 0.290364 0.775E-03 0.005297 0.900E-05 87159.8918
1270 -552.021243 0.817E-04 0.290354 0.774E-03 0.005297 0.899E-05 87174.0530
1271 -552.021247 0.817E-04 0.290398 0.775E-03 0.005297 0.899E-05 87182.3008
1272 -552.021248 0.817E-04 0.290409 0.775E-03 0.005297 0.898E-05 87207.1029
1273 -552.021247 0.816E-04 0.290401 0.774E-03 0.005297 0.897E-05 87215.7375
1274 -552.021245 0.816E-04 0.290376 0.774E-03 0.005297 0.897E-05 87230.9930
1275 -552.021244 0.815E-04 0.290369 0.773E-03 0.005297 0.896E-05 87253.8893
1276 -552.021243 0.814E-04 0.290359 0.773E-03 0.005297 0.896E-05 87257.3448
1277 -552.021242 0.814E-04 0.290349 0.772E-03 0.005297 0.895E-05 87305.1374
1279 -552.021244 0.813E-04 0.290374 0.771E-03 0.005297 0.894E-05 87306.5814
1280 -552.021243 0.813E-04 0.290364 0.771E-03 0.005297 0.894E-05 87318.0849
1281 -552.021245 0.812E-04 0.290382 0.770E-03 0.005297 0.893E-05 87334.0290
1282 -552.021246 0.812E-04 0.290393 0.770E-03 0.005297 0.892E-05 87350.0148
1284 -552.021244 0.811E-04 0.290369 0.769E-03 0.005297 0.892E-05 87358.3221
1285 -552.021245 0.811E-04 0.290377 0.769E-03 0.005297 0.891E-05 87369.5560
1286 -552.021245 0.810E-04 0.290386 0.768E-03 0.005297 0.891E-05 87397.2519
1288 -552.021250 0.809E-04 0.290422 0.768E-03 0.005298 0.890E-05 87399.5902
1289 -552.021253 0.809E-04 0.290451 0.768E-03 0.005298 0.890E-05 87414.8829
1290 -552.021253 0.809E-04 0.290451 0.767E-03 0.005298 0.890E-05 87423.8613
1291 -552.021255 0.808E-04 0.290468 0.767E-03 0.005298 0.889E-05 87442.6027
1293 -552.021254 0.807E-04 0.290454 0.766E-03 0.005298 0.888E-05 87451.6773
1294 -552.021256 0.807E-04 0.290482 0.766E-03 0.005298 0.887E-05 87463.4355
1295 -552.021258 0.806E-04 0.290502 0.765E-03 0.005299 0.887E-05 87488.3890
1297 -552.021256 0.805E-04 0.290480 0.764E-03 0.005298 0.886E-05 87504.1613
1298 -552.021259 0.805E-04 0.290512 0.764E-03 0.005299 0.886E-05 87514.9468
1299 -552.021258 0.805E-04 0.290498 0.764E-03 0.005299 0.885E-05 87534.8562
1300 -552.021257 0.804E-04 0.290488 0.763E-03 0.005298 0.885E-05 87554.9180
1301 -552.021259 0.804E-04 0.290509 0.763E-03 0.005299 0.884E-05 87577.6421
1302 -552.021258 0.804E-04 0.290499 0.762E-03 0.005299 0.884E-05 87586.9233
1303 -552.021258 0.803E-04 0.290500 0.762E-03 0.005299 0.883E-05 87602.4722
1304 -552.021259 0.802E-04 0.290500 0.761E-03 0.005299 0.882E-05 87624.6948
1306 -552.021257 0.801E-04 0.290475 0.760E-03 0.005299 0.881E-05 87633.9074
1307 -552.021257 0.801E-04 0.290477 0.760E-03 0.005299 0.880E-05 87643.1319
1308 -552.021260 0.801E-04 0.290505 0.760E-03 0.005299 0.881E-05 87648.3192
1309 -552.021262 0.800E-04 0.290526 0.759E-03 0.005299 0.880E-05 87669.9468
1311 -552.021263 0.799E-04 0.290532 0.758E-03 0.005299 0.879E-05 87679.4123
1312 -552.021260 0.799E-04 0.290504 0.758E-03 0.005299 0.879E-05 87689.4514
1313 -552.021259 0.799E-04 0.290494 0.758E-03 0.005299 0.879E-05 87714.8244
1316 -552.021253 0.798E-04 0.290444 0.757E-03 0.005298 0.878E-05 87725.9222
1317 -552.021256 0.798E-04 0.290475 0.757E-03 0.005298 0.878E-05 87731.5446
1318 -552.021255 0.797E-04 0.290469 0.756E-03 0.005298 0.877E-05 87762.9252
1319 -552.021254 0.797E-04 0.290459 0.756E-03 0.005298 0.876E-05 87780.4781
1320 -552.021256 0.796E-04 0.290478 0.756E-03 0.005298 0.876E-05 87785.8782
1321 -552.021257 0.796E-04 0.290492 0.755E-03 0.005298 0.875E-05 87808.7851
1323 -552.021260 0.795E-04 0.290524 0.754E-03 0.005299 0.874E-05 87812.1775
1324 -552.021262 0.795E-04 0.290546 0.754E-03 0.005299 0.874E-05 87824.2159
1325 -552.021261 0.794E-04 0.290547 0.754E-03 0.005299 0.873E-05 87834.2715
1326 -552.021264 0.794E-04 0.290575 0.754E-03 0.005299 0.873E-05 87856.6524
1328 -552.021264 0.793E-04 0.290570 0.752E-03 0.005299 0.871E-05 87872.4150
1329 -552.021265 0.792E-04 0.290583 0.752E-03 0.005299 0.871E-05 87883.9870
1330 -552.021266 0.792E-04 0.290589 0.751E-03 0.005299 0.870E-05 87905.8286
1331 -552.021270 0.781E-04 0.290655 0.743E-03 0.005299 0.858E-05 87909.5605
1332 -552.021273 0.781E-04 0.290686 0.743E-03 0.005300 0.858E-05 87920.3867
1333 -552.021277 0.782E-04 0.290729 0.744E-03 0.005300 0.858E-05 87944.5894
1335 -552.021277 0.781E-04 0.290729 0.743E-03 0.005300 0.857E-05 87953.4356
1336 -552.021273 0.781E-04 0.290694 0.743E-03 0.005300 0.858E-05 87961.2397
1337 -552.021271 0.781E-04 0.290679 0.742E-03 0.005299 0.857E-05 87993.8532
1339 -552.021270 0.780E-04 0.290670 0.741E-03 0.005299 0.856E-05 88003.7373
1340 -552.021270 0.779E-04 0.290665 0.741E-03 0.005299 0.855E-05 88014.1997
1341 -552.021268 0.779E-04 0.290651 0.740E-03 0.005299 0.855E-05 88040.6910
1343 -552.021267 0.778E-04 0.290632 0.740E-03 0.005299 0.854E-05 88047.7273
1344 -552.021266 0.777E-04 0.290630 0.739E-03 0.005299 0.853E-05 88056.3068
1345 -552.021266 0.777E-04 0.290628 0.739E-03 0.005299 0.853E-05 88069.6275
1346 -552.021267 0.776E-04 0.290639 0.738E-03 0.005299 0.852E-05 88088.3497
1348 -552.021266 0.775E-04 0.290632 0.737E-03 0.005299 0.851E-05 88096.6867
1349 -552.021267 0.775E-04 0.290635 0.737E-03 0.005299 0.851E-05 88115.2621
1350 -552.021266 0.774E-04 0.290626 0.736E-03 0.005299 0.850E-05 88135.8486
1352 -552.021275 0.775E-04 0.290705 0.737E-03 0.005300 0.852E-05 88140.1377
1353 -552.021275 0.775E-04 0.290707 0.737E-03 0.005300 0.851E-05 88152.8696
1354 -552.021274 0.774E-04 0.290701 0.736E-03 0.005300 0.851E-05 88163.5325
1355 -552.021273 0.774E-04 0.290685 0.736E-03 0.005300 0.850E-05 88181.7540
1357 -552.021270 0.773E-04 0.290670 0.735E-03 0.005299 0.849E-05 88186.2710
1358 -552.021271 0.772E-04 0.290675 0.734E-03 0.005299 0.849E-05 88193.6176
1359 -552.021271 0.772E-04 0.290672 0.734E-03 0.005299 0.848E-05 88230.8855
1362 -552.021270 0.771E-04 0.290660 0.733E-03 0.005299 0.848E-05 88242.0152
1363 -552.021272 0.771E-04 0.290680 0.733E-03 0.005299 0.847E-05 88249.2415
1364 -552.021274 0.771E-04 0.290702 0.733E-03 0.005300 0.847E-05 88276.9861
1366 -552.021274 0.770E-04 0.290702 0.732E-03 0.005300 0.846E-05 88285.7576
1367 -552.021272 0.769E-04 0.290686 0.731E-03 0.005299 0.845E-05 88305.6096
1368 -552.021272 0.769E-04 0.290680 0.731E-03 0.005299 0.845E-05 88310.6470
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
5.299436961402305E-003
-------
.. >>>>> [ RES MEM : 13.441425 GB ] [ VIRT MEM : 26.174538 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 145919.837962 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 10485749
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.429703 GB ] [ VIRT MEM : 26.162815 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 145920.083220 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 10485749
* pt2_n_tasks_max 950
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9453009830128875
Summary at N_det = 10485760
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.98277589
# PT2 -0.03849587 0.00007689
# rPT2 -0.03829294 0.00007648
#
# E+PT2 -552.02127177 0.00007689
# E+rPT2 -552.02106884 0.00007648
# ============ =============================
N_det = 10485760
N_states = 1
* State 1
< S^2 > = 3.042462758674563E-003
E = -551.982775892554
Variance = 0.290680401279120 +/- 7.307391375445116E-004
PT norm = 7.279723182513402E-002 +/- 5.802496991733698E-005
PT2 = -3.849587436654241E-002 +/- 7.689020956343243E-005
rPT2 = -3.829294332731277E-002 +/- 7.648488274880489E-005
E+PT2 = -552.021271766921 +/- 7.689020956343243E-005
E+rPT2 = -552.021068835881 +/- 7.648488274880489E-005
-----
Energy components
=================
State 1
---------
Vnn = 202.700650649077
Ven = -1710.65610302298
Vee = 403.994825412676
Vecp = 0.000000000000000E+000
T = 551.977851068678
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0440 -552.04967533
-0.0501 -552.04893811
-0.0567 -552.04729937
-0.0631 -552.04744838
-0.0702 -552.04736076
-0.0780 -552.04767375
-0.0874 -552.04813910
=========== ===================
* Number of unique alpha determinants 942937
* Number of unique beta determinants 943180
.. >>>>> [ RES MEM : 12.892620 GB ] [ VIRT MEM : 27.481197 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 147697.119294 s ] [ CPU TIME: ************** s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 20971520
* Number of threads for diagonalization 128
* Memory(Gb) 34.32583316043019
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -551.9827758926 0.003042 0.132E-02
1 -551.9918857433 0.002677 0.165E-03
2 -551.9921355734 0.002786 0.165E-04
3 -551.9921731748 0.002827 0.174E-05
4 -551.9921815697 0.002834 0.404E-06
5 -551.9921839927 0.002830 0.130E-06
6 -551.9921847689 0.002831 0.417E-07
7 -551.9921850099 0.002832 0.117E-07
8 -551.9921850754 0.002832 0.332E-08
9 -551.9921850932 0.002833 0.954E-09
10 -551.9921850983 0.002833 0.268E-09
11 -551.9921850997 0.002833 0.752E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 35.720749 GB ] [ VIRT MEM : 55.668713 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 150442.813220 s ] [ CPU TIME: ************** s ] <<<<< ..
.. >>>>> [ RES MEM : 12.751942 GB ] [ VIRT MEM : 27.309319 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 150444.897811 s ] [ CPU TIME: ************** s ] <<<<< ..
* Energy of state 1 -551.9921850996896
* S^2 of state 1 0.2832629377524094E-02
* Saved determinants 20971520
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 12.742878 GB ] [ VIRT MEM : 27.309319 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 150583.051440 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 20971482
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 11.862343 GB ] [ VIRT MEM : 24.636852 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 150590.069401 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 20971482
* pt2_n_tasks_max 950
* PT2 Energy denominator -551.9921850996896
.. >>>>> [ RES MEM : 15.044090 GB ] [ VIRT MEM : 27.992329 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 150600.488684 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 20971482
* Number of comb teeth 100
.. >>>>> [ RES MEM : 15.044090 GB ] [ VIRT MEM : 27.992329 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 150600.942193 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 20971482
* pt2_n_tasks_max 950
* Number of tasks 21719892
* Number of fragmented tasks 11690
* Number of threads for PT2 128
* Memory (Gb) 50.21459416352212
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -552.027117 0.173E-02 0.274309 0.172E-01 0.004636 0.174E-03 1371.6968
4 -552.026289 0.148E-02 0.267592 0.137E-01 0.004534 0.162E-03 1641.1452
5 -552.026938 0.131E-02 0.273063 0.119E-01 0.004609 0.146E-03 1901.1764
6 -552.026180 0.132E-02 0.265823 0.122E-01 0.004530 0.144E-03 2151.5865
7 -552.026184 0.111E-02 0.265521 0.102E-01 0.004532 0.120E-03 2362.1060
8 -552.025988 0.973E-03 0.263715 0.901E-02 0.004511 0.105E-03 2628.7697
9 -552.025824 0.868E-03 0.261642 0.818E-02 0.004500 0.926E-04 2866.2829
10 -552.025416 0.880E-03 0.258101 0.815E-02 0.004452 0.963E-04 2906.0143
11 -552.025470 0.795E-03 0.258687 0.737E-02 0.004455 0.869E-04 2956.7631
12 -552.025628 0.740E-03 0.260316 0.692E-02 0.004469 0.799E-04 3093.8044
13 -552.024969 0.956E-03 0.254162 0.894E-02 0.004398 0.104E-03 3136.1205
14 -552.024977 0.883E-03 0.254068 0.826E-02 0.004401 0.959E-04 3304.8184
15 -552.025247 0.866E-03 0.256926 0.821E-02 0.004429 0.935E-04 3424.2649
17 -552.025147 0.801E-03 0.256253 0.761E-02 0.004414 0.865E-04 3472.8596
18 -552.025253 0.761E-03 0.257668 0.731E-02 0.004420 0.814E-04 3587.1686
19 -552.025310 0.722E-03 0.258055 0.692E-02 0.004428 0.774E-04 3779.8491
20 -552.025479 0.706E-03 0.259799 0.679E-02 0.004445 0.755E-04 3955.3083
21 -552.025335 0.686E-03 0.258562 0.657E-02 0.004426 0.740E-04 3977.9206
22 -552.025390 0.656E-03 0.258891 0.627E-02 0.004435 0.710E-04 4040.4586
23 -552.025345 0.629E-03 0.258314 0.603E-02 0.004432 0.679E-04 4106.7539
24 -552.025404 0.605E-03 0.258946 0.581E-02 0.004437 0.652E-04 4198.5871
25 -552.025388 0.580E-03 0.258865 0.557E-02 0.004434 0.626E-04 4227.2489
26 -552.025197 0.590E-03 0.257031 0.565E-02 0.004414 0.634E-04 4263.9585
27 -552.025171 0.568E-03 0.256819 0.544E-02 0.004412 0.610E-04 4435.0311
28 -552.025134 0.548E-03 0.256501 0.525E-02 0.004408 0.589E-04 4588.8542
29 -552.025171 0.532E-03 0.257034 0.511E-02 0.004410 0.569E-04 4720.3051
30 -552.025189 0.514E-03 0.256727 0.495E-02 0.004419 0.557E-04 4836.3338
31 -552.025178 0.498E-03 0.256768 0.479E-02 0.004416 0.541E-04 4886.1697
32 -552.025367 0.518E-03 0.258324 0.489E-02 0.004439 0.575E-04 4990.7529
33 -552.025415 0.505E-03 0.258937 0.478E-02 0.004443 0.558E-04 5042.1094
34 -552.025239 0.523E-03 0.257233 0.496E-02 0.004424 0.578E-04 5191.9738
35 -552.025242 0.508E-03 0.257146 0.481E-02 0.004426 0.561E-04 5236.2552
36 -552.025216 0.494E-03 0.256542 0.472E-02 0.004428 0.546E-04 5285.3291
37 -552.025217 0.481E-03 0.256540 0.459E-02 0.004428 0.530E-04 5307.1877
38 -552.025262 0.470E-03 0.256845 0.448E-02 0.004434 0.519E-04 5335.0693
39 -552.025252 0.458E-03 0.256643 0.435E-02 0.004434 0.507E-04 5373.7932
40 -552.025251 0.446E-03 0.256757 0.424E-02 0.004432 0.495E-04 5420.6415
41 -552.025273 0.435E-03 0.257048 0.415E-02 0.004433 0.483E-04 5498.0078
42 -552.025189 0.434E-03 0.256254 0.411E-02 0.004425 0.483E-04 5601.3362
43 -552.025157 0.425E-03 0.255994 0.402E-02 0.004420 0.474E-04 5724.1678
44 -552.025096 0.418E-03 0.255310 0.396E-02 0.004415 0.469E-04 5751.7643
45 -552.025130 0.411E-03 0.255626 0.390E-02 0.004418 0.459E-04 5829.5770
46 -552.025206 0.409E-03 0.256089 0.384E-02 0.004430 0.463E-04 5847.5302
47 -552.025185 0.401E-03 0.255906 0.376E-02 0.004427 0.454E-04 5912.5873
48 -552.025291 0.407E-03 0.256650 0.376E-02 0.004443 0.470E-04 5953.3358
49 -552.025322 0.400E-03 0.257048 0.371E-02 0.004445 0.460E-04 5986.2268
50 -552.025362 0.394E-03 0.257341 0.364E-02 0.004450 0.453E-04 6045.3166
51 -552.025406 0.388E-03 0.257747 0.359E-02 0.004455 0.447E-04 6081.7572
52 -552.025415 0.381E-03 0.257807 0.352E-02 0.004457 0.439E-04 6128.8925
53 -552.025303 0.392E-03 0.256759 0.362E-02 0.004444 0.450E-04 6150.3380
54 -552.025380 0.392E-03 0.257479 0.363E-02 0.004452 0.450E-04 6199.7995
55 -552.025502 0.404E-03 0.258758 0.379E-02 0.004464 0.456E-04 6242.3357
56 -552.025486 0.397E-03 0.258613 0.372E-02 0.004462 0.449E-04 6259.6851
57 -552.025434 0.393E-03 0.258139 0.369E-02 0.004456 0.445E-04 6276.9844
58 -552.025373 0.391E-03 0.257558 0.367E-02 0.004449 0.442E-04 6318.7945
59 -552.025410 0.385E-03 0.258041 0.363E-02 0.004451 0.433E-04 6328.2781
60 -552.025349 0.383E-03 0.257552 0.360E-02 0.004444 0.432E-04 6368.2655
61 -552.025330 0.377E-03 0.257391 0.354E-02 0.004442 0.425E-04 6403.6924
62 -552.025321 0.371E-03 0.257474 0.349E-02 0.004439 0.419E-04 6416.1437
63 -552.025326 0.365E-03 0.257402 0.343E-02 0.004441 0.413E-04 6473.0642
65 -552.025230 0.363E-03 0.256589 0.339E-02 0.004429 0.413E-04 6494.0078
67 -552.025159 0.358E-03 0.255926 0.335E-02 0.004422 0.405E-04 6506.2961
68 -552.025227 0.359E-03 0.256612 0.337E-02 0.004428 0.405E-04 6543.4050
69 -552.025243 0.354E-03 0.256723 0.332E-02 0.004431 0.399E-04 6582.3976
70 -552.025252 0.349E-03 0.256938 0.328E-02 0.004431 0.394E-04 6586.0375
71 -552.025215 0.346E-03 0.256639 0.325E-02 0.004426 0.391E-04 6602.4042
72 -552.025260 0.344E-03 0.257017 0.322E-02 0.004431 0.389E-04 6636.2751
73 -552.025259 0.339E-03 0.256965 0.318E-02 0.004432 0.384E-04 6651.7209
74 -552.025310 0.339E-03 0.257489 0.318E-02 0.004437 0.381E-04 6685.2378
75 -552.025300 0.334E-03 0.257378 0.314E-02 0.004436 0.376E-04 6688.0325
76 -552.025343 0.332E-03 0.257765 0.312E-02 0.004441 0.374E-04 6744.7242
77 -552.025348 0.327E-03 0.257769 0.308E-02 0.004442 0.369E-04 6774.6150
78 -552.025422 0.332E-03 0.258378 0.310E-02 0.004452 0.376E-04 6814.9304
80 -552.025473 0.325E-03 0.258960 0.305E-02 0.004456 0.369E-04 6865.6740
82 -552.025514 0.319E-03 0.259550 0.301E-02 0.004458 0.360E-04 6914.8426
83 -552.025537 0.316E-03 0.259842 0.298E-02 0.004460 0.356E-04 6922.8835
84 -552.025517 0.314E-03 0.259608 0.297E-02 0.004459 0.353E-04 6958.7706
86 -552.025512 0.311E-03 0.259516 0.294E-02 0.004459 0.350E-04 7013.5675
87 -552.025517 0.307E-03 0.259566 0.290E-02 0.004459 0.346E-04 7050.2491
89 -552.025480 0.302E-03 0.259221 0.286E-02 0.004455 0.338E-04 7084.2487
90 -552.025412 0.306E-03 0.258638 0.289E-02 0.004447 0.344E-04 7092.4557
91 -552.025433 0.304E-03 0.258811 0.286E-02 0.004450 0.342E-04 7131.8226
92 -552.025419 0.300E-03 0.258732 0.283E-02 0.004448 0.338E-04 7142.1199
93 -552.025434 0.297E-03 0.258904 0.281E-02 0.004449 0.334E-04 7180.8900
94 -552.025452 0.295E-03 0.259126 0.278E-02 0.004450 0.331E-04 7191.3707
95 -552.025422 0.293E-03 0.258801 0.277E-02 0.004447 0.329E-04 7205.5874
96 -552.025391 0.292E-03 0.258548 0.276E-02 0.004443 0.327E-04 7235.0718
97 -552.025358 0.291E-03 0.258189 0.275E-02 0.004440 0.326E-04 7262.0176
98 -552.025306 0.292E-03 0.257741 0.276E-02 0.004434 0.328E-04 7293.4578
101 -552.025312 0.291E-03 0.257810 0.276E-02 0.004434 0.326E-04 7310.3466
103 -552.025231 0.291E-03 0.257061 0.276E-02 0.004425 0.326E-04 7356.2575
104 -552.025251 0.289E-03 0.257288 0.274E-02 0.004427 0.323E-04 7397.9655
105 -552.025249 0.287E-03 0.257249 0.271E-02 0.004427 0.320E-04 7415.2521
106 -552.025252 0.284E-03 0.257246 0.269E-02 0.004428 0.317E-04 7437.8609
107 -552.025240 0.281E-03 0.257107 0.267E-02 0.004427 0.314E-04 7443.9830
109 -552.025221 0.279E-03 0.256857 0.265E-02 0.004425 0.310E-04 7471.7291
110 -552.025228 0.276E-03 0.256921 0.262E-02 0.004426 0.307E-04 7485.8992
111 -552.025234 0.274E-03 0.256984 0.260E-02 0.004427 0.304E-04 7536.6090
113 -552.025180 0.272E-03 0.256441 0.258E-02 0.004421 0.302E-04 7560.0030
114 -552.025162 0.270E-03 0.256210 0.257E-02 0.004420 0.299E-04 7594.0834
116 -552.025205 0.268E-03 0.256620 0.257E-02 0.004425 0.296E-04 7618.1837
117 -552.025204 0.266E-03 0.256550 0.255E-02 0.004425 0.293E-04 7624.1465
118 -552.025157 0.268E-03 0.256125 0.256E-02 0.004420 0.296E-04 7646.2665
119 -552.025173 0.266E-03 0.256233 0.254E-02 0.004423 0.294E-04 7648.9456
120 -552.025165 0.264E-03 0.256166 0.252E-02 0.004422 0.292E-04 7684.3652
122 -552.025120 0.262E-03 0.255733 0.250E-02 0.004417 0.289E-04 7719.2834
123 -552.025104 0.260E-03 0.255570 0.248E-02 0.004415 0.287E-04 7753.4539
124 -552.025132 0.259E-03 0.255803 0.247E-02 0.004419 0.287E-04 7800.3720
125 -552.025127 0.257E-03 0.255774 0.245E-02 0.004418 0.285E-04 7826.7550
126 -552.025165 0.258E-03 0.256184 0.247E-02 0.004422 0.285E-04 7863.0900
127 -552.025157 0.256E-03 0.256123 0.245E-02 0.004420 0.283E-04 7884.2500
128 -552.025152 0.254E-03 0.256112 0.243E-02 0.004419 0.281E-04 7910.3424
129 -552.025185 0.254E-03 0.256395 0.243E-02 0.004423 0.281E-04 7912.6396
131 -552.025185 0.251E-03 0.256454 0.239E-02 0.004422 0.277E-04 7952.8298
134 -552.025193 0.248E-03 0.256572 0.238E-02 0.004423 0.274E-04 7987.3360
135 -552.025200 0.247E-03 0.256593 0.236E-02 0.004424 0.272E-04 8000.2371
136 -552.025185 0.246E-03 0.256451 0.235E-02 0.004423 0.271E-04 8015.1401
137 -552.025182 0.244E-03 0.256396 0.233E-02 0.004423 0.269E-04 8066.3886
138 -552.025166 0.243E-03 0.256269 0.232E-02 0.004421 0.268E-04 8087.3821
139 -552.025191 0.242E-03 0.256488 0.231E-02 0.004424 0.267E-04 8107.9686
142 -552.025190 0.237E-03 0.256482 0.227E-02 0.004424 0.262E-04 8139.4224
143 -552.025171 0.236E-03 0.256335 0.225E-02 0.004421 0.261E-04 8174.9832
144 -552.025154 0.235E-03 0.256171 0.224E-02 0.004420 0.260E-04 8195.1029
146 -552.025137 0.233E-03 0.256030 0.222E-02 0.004418 0.258E-04 8225.7007
147 -552.025187 0.236E-03 0.256577 0.227E-02 0.004422 0.260E-04 8261.5498
148 -552.025213 0.236E-03 0.256862 0.227E-02 0.004425 0.260E-04 8273.4202
149 -552.025246 0.237E-03 0.257231 0.229E-02 0.004427 0.259E-04 8283.9594
150 -552.025217 0.238E-03 0.256936 0.230E-02 0.004425 0.261E-04 8312.4469
151 -552.025216 0.237E-03 0.256910 0.229E-02 0.004425 0.259E-04 8332.0831
152 -552.025219 0.235E-03 0.256937 0.227E-02 0.004425 0.258E-04 8372.3245
153 -552.025233 0.234E-03 0.257066 0.226E-02 0.004427 0.256E-04 8400.7051
154 -552.025227 0.233E-03 0.256977 0.225E-02 0.004427 0.255E-04 8430.0927
155 -552.025203 0.232E-03 0.256748 0.224E-02 0.004424 0.254E-04 8461.0579
157 -552.025167 0.231E-03 0.256396 0.224E-02 0.004420 0.253E-04 8489.7637
158 -552.025172 0.230E-03 0.256387 0.222E-02 0.004421 0.252E-04 8507.3391
159 -552.025235 0.238E-03 0.257010 0.230E-02 0.004428 0.259E-04 8540.4378
160 -552.025228 0.236E-03 0.256974 0.228E-02 0.004427 0.258E-04 8548.6041
161 -552.025263 0.238E-03 0.257368 0.230E-02 0.004430 0.258E-04 8569.6461
162 -552.025249 0.236E-03 0.257238 0.229E-02 0.004428 0.257E-04 8578.0631
163 -552.025227 0.236E-03 0.256999 0.229E-02 0.004427 0.256E-04 8612.0627
165 -552.025242 0.234E-03 0.257104 0.227E-02 0.004429 0.254E-04 8636.7453
167 -552.025264 0.232E-03 0.257335 0.226E-02 0.004431 0.252E-04 8665.9313
168 -552.025290 0.232E-03 0.257618 0.226E-02 0.004433 0.251E-04 8682.3252
169 -552.025295 0.231E-03 0.257666 0.225E-02 0.004434 0.250E-04 8723.4190
170 -552.025322 0.231E-03 0.257882 0.225E-02 0.004437 0.250E-04 8753.8599
171 -552.025291 0.232E-03 0.257599 0.225E-02 0.004434 0.251E-04 8785.5785
172 -552.025264 0.232E-03 0.257347 0.225E-02 0.004431 0.251E-04 8811.0837
174 -552.025219 0.232E-03 0.256897 0.225E-02 0.004427 0.251E-04 8849.8243
175 -552.025248 0.232E-03 0.257117 0.225E-02 0.004430 0.252E-04 8874.2798
176 -552.025235 0.231E-03 0.256977 0.224E-02 0.004429 0.251E-04 8889.5143
177 -552.025272 0.233E-03 0.257338 0.226E-02 0.004433 0.252E-04 8912.3859
180 -552.025235 0.232E-03 0.257016 0.224E-02 0.004429 0.251E-04 8928.7497
181 -552.025238 0.230E-03 0.257028 0.223E-02 0.004429 0.250E-04 8962.4878
182 -552.025233 0.230E-03 0.256945 0.222E-02 0.004429 0.249E-04 8985.5409
184 -552.025259 0.228E-03 0.257133 0.220E-02 0.004433 0.248E-04 8998.1325
186 -552.025224 0.227E-03 0.256774 0.219E-02 0.004430 0.246E-04 9035.0429
188 -552.025184 0.227E-03 0.256406 0.219E-02 0.004425 0.247E-04 9047.4331
189 -552.025197 0.226E-03 0.256475 0.218E-02 0.004427 0.246E-04 9062.9101
190 -552.025170 0.226E-03 0.256224 0.218E-02 0.004424 0.247E-04 9084.3852
191 -552.025178 0.225E-03 0.256308 0.217E-02 0.004425 0.245E-04 9130.0808
193 -552.025179 0.223E-03 0.256292 0.215E-02 0.004425 0.243E-04 9150.2601
194 -552.025185 0.222E-03 0.256364 0.214E-02 0.004426 0.242E-04 9169.8758
196 -552.025220 0.224E-03 0.256640 0.216E-02 0.004430 0.245E-04 9195.0114
197 -552.025201 0.224E-03 0.256434 0.216E-02 0.004429 0.244E-04 9205.4475
198 -552.025216 0.223E-03 0.256562 0.215E-02 0.004431 0.243E-04 9223.9177
199 -552.025221 0.222E-03 0.256625 0.214E-02 0.004431 0.242E-04 9237.1285
201 -552.025216 0.221E-03 0.256569 0.213E-02 0.004430 0.241E-04 9255.4218
203 -552.025204 0.219E-03 0.256474 0.211E-02 0.004429 0.239E-04 9291.1303
205 -552.025222 0.217E-03 0.256598 0.209E-02 0.004431 0.237E-04 9307.9837
206 -552.025214 0.216E-03 0.256511 0.208E-02 0.004431 0.236E-04 9310.8226
207 -552.025208 0.215E-03 0.256474 0.207E-02 0.004430 0.235E-04 9342.5099
212 -552.025235 0.213E-03 0.256810 0.204E-02 0.004432 0.232E-04 9369.2026
213 -552.025227 0.212E-03 0.256730 0.204E-02 0.004431 0.231E-04 9376.4730
214 -552.025222 0.211E-03 0.256675 0.203E-02 0.004431 0.230E-04 9398.9681
215 -552.025227 0.210E-03 0.256727 0.202E-02 0.004431 0.229E-04 9421.7029
216 -552.025219 0.209E-03 0.256648 0.201E-02 0.004430 0.228E-04 9427.8103
217 -552.025225 0.208E-03 0.256711 0.200E-02 0.004431 0.227E-04 9463.0213
218 -552.025222 0.207E-03 0.256656 0.199E-02 0.004431 0.226E-04 9484.8209
219 -552.025219 0.206E-03 0.256650 0.199E-02 0.004430 0.225E-04 9495.1498
220 -552.025228 0.206E-03 0.256739 0.198E-02 0.004431 0.224E-04 9508.8331
221 -552.025227 0.205E-03 0.256754 0.197E-02 0.004431 0.223E-04 9510.4363
222 -552.025228 0.203E-03 0.256754 0.196E-02 0.004431 0.222E-04 9542.8584
223 -552.025216 0.203E-03 0.256618 0.195E-02 0.004430 0.221E-04 9549.5093
224 -552.025216 0.202E-03 0.256605 0.194E-02 0.004430 0.220E-04 9571.6870
226 -552.025235 0.201E-03 0.256818 0.194E-02 0.004432 0.219E-04 9596.1371
228 -552.025210 0.200E-03 0.256583 0.193E-02 0.004429 0.218E-04 9635.9561
229 -552.025214 0.199E-03 0.256658 0.192E-02 0.004429 0.217E-04 9659.1388
230 -552.025211 0.198E-03 0.256620 0.191E-02 0.004429 0.216E-04 9670.1877
231 -552.025221 0.198E-03 0.256765 0.191E-02 0.004429 0.215E-04 9684.7212
232 -552.025222 0.197E-03 0.256824 0.190E-02 0.004429 0.214E-04 9728.2196
234 -552.025226 0.195E-03 0.256878 0.188E-02 0.004429 0.213E-04 9736.6721
235 -552.025203 0.196E-03 0.256656 0.189E-02 0.004426 0.213E-04 9745.6092
236 -552.025194 0.195E-03 0.256553 0.188E-02 0.004426 0.212E-04 9757.4076
237 -552.025221 0.196E-03 0.256812 0.189E-02 0.004429 0.214E-04 9767.9093
239 -552.025212 0.195E-03 0.256748 0.189E-02 0.004428 0.212E-04 9771.4500
241 -552.025191 0.194E-03 0.256632 0.188E-02 0.004424 0.212E-04 9772.4567
242 -552.025191 0.193E-03 0.256628 0.187E-02 0.004425 0.211E-04 9815.6117
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1291 -552.025031 0.838E-04 0.255034 0.799E-03 0.004408 0.917E-05 15295.6481
1297 -552.025039 0.835E-04 0.255102 0.796E-03 0.004409 0.915E-05 15304.8316
1300 -552.025036 0.834E-04 0.255085 0.794E-03 0.004408 0.913E-05 15313.8879
1303 -552.025033 0.832E-04 0.255042 0.793E-03 0.004408 0.911E-05 15324.9093
1311 -552.025034 0.828E-04 0.255078 0.789E-03 0.004408 0.907E-05 15339.9098
1318 -552.025031 0.824E-04 0.255048 0.785E-03 0.004408 0.902E-05 15352.7782
1324 -552.025035 0.823E-04 0.255088 0.785E-03 0.004408 0.902E-05 15371.8944
1325 -552.025032 0.823E-04 0.255064 0.784E-03 0.004408 0.902E-05 15372.8958
1330 -552.025027 0.821E-04 0.255008 0.783E-03 0.004407 0.899E-05 15380.6115
1336 -552.025030 0.819E-04 0.255034 0.780E-03 0.004407 0.897E-05 15390.0896
1339 -552.025029 0.818E-04 0.255022 0.779E-03 0.004407 0.895E-05 15398.1726
1345 -552.025027 0.815E-04 0.255011 0.776E-03 0.004407 0.892E-05 15408.0053
1350 -552.025026 0.814E-04 0.254995 0.776E-03 0.004407 0.892E-05 15424.8386
1357 -552.025019 0.812E-04 0.254934 0.773E-03 0.004406 0.889E-05 15439.2045
1367 -552.025027 0.810E-04 0.255004 0.772E-03 0.004407 0.886E-05 15462.9259
1371 -552.025033 0.809E-04 0.255058 0.771E-03 0.004408 0.885E-05 15466.9765
1374 -552.025038 0.808E-04 0.255100 0.770E-03 0.004408 0.884E-05 15478.7169
1378 -552.025039 0.806E-04 0.255106 0.768E-03 0.004409 0.882E-05 15483.0075
1382 -552.025042 0.805E-04 0.255131 0.767E-03 0.004409 0.881E-05 15492.0003
1390 -552.025053 0.802E-04 0.255227 0.764E-03 0.004410 0.877E-05 15509.8011
1398 -552.025050 0.799E-04 0.255216 0.762E-03 0.004410 0.875E-05 15522.8244
1404 -552.025054 0.797E-04 0.255252 0.760E-03 0.004410 0.872E-05 15546.3868
1405 -552.025054 0.797E-04 0.255244 0.760E-03 0.004410 0.872E-05 15551.2752
1416 -552.025053 0.791E-04 0.255242 0.755E-03 0.004410 0.866E-05 15563.7392
1418 -552.025058 0.791E-04 0.255285 0.754E-03 0.004411 0.866E-05 15566.2744
1422 -552.025058 0.790E-04 0.255290 0.753E-03 0.004411 0.864E-05 15575.1082
1431 -552.025042 0.780E-04 0.255127 0.744E-03 0.004409 0.855E-05 15594.9169
1436 -552.025038 0.778E-04 0.255083 0.742E-03 0.004409 0.852E-05 15604.1252
1438 -552.025041 0.777E-04 0.255109 0.741E-03 0.004409 0.851E-05 15609.3072
1448 -552.025035 0.776E-04 0.255058 0.740E-03 0.004408 0.850E-05 15632.2684
1450 -552.025031 0.776E-04 0.255013 0.740E-03 0.004408 0.849E-05 15639.2496
1458 -552.025020 0.773E-04 0.254904 0.737E-03 0.004407 0.846E-05 15649.2137
1460 -552.025013 0.774E-04 0.254831 0.738E-03 0.004406 0.847E-05 15650.7676
1463 -552.025017 0.774E-04 0.254894 0.739E-03 0.004406 0.846E-05 15659.5571
1474 -552.025019 0.769E-04 0.254922 0.735E-03 0.004407 0.842E-05 15677.3452
1479 -552.025022 0.767E-04 0.254948 0.733E-03 0.004407 0.839E-05 15694.5956
1495 -552.025022 0.764E-04 0.254951 0.730E-03 0.004407 0.835E-05 15721.6226
1499 -552.025013 0.763E-04 0.254860 0.730E-03 0.004406 0.834E-05 15724.2872
1504 -552.025022 0.762E-04 0.254939 0.729E-03 0.004407 0.833E-05 15735.4955
1509 -552.025019 0.760E-04 0.254907 0.727E-03 0.004407 0.831E-05 15744.1307
1520 -552.025022 0.757E-04 0.254927 0.724E-03 0.004407 0.828E-05 15768.2423
1528 -552.025024 0.755E-04 0.254941 0.722E-03 0.004407 0.826E-05 15781.4442
1539 -552.025032 0.752E-04 0.255033 0.719E-03 0.004408 0.821E-05 15797.4723
1541 -552.025034 0.751E-04 0.255046 0.718E-03 0.004408 0.820E-05 15804.2129
1543 -552.025033 0.750E-04 0.255042 0.717E-03 0.004408 0.820E-05 15807.5829
1545 -552.025026 0.751E-04 0.254979 0.718E-03 0.004407 0.821E-05 15808.5919
1550 -552.025023 0.749E-04 0.254950 0.716E-03 0.004407 0.818E-05 15817.4450
1556 -552.025022 0.748E-04 0.254930 0.715E-03 0.004407 0.818E-05 15834.3123
1571 -552.025027 0.744E-04 0.254980 0.711E-03 0.004408 0.814E-05 15857.5632
1579 -552.025034 0.738E-04 0.255030 0.706E-03 0.004408 0.806E-05 15869.7373
1589 -552.025042 0.736E-04 0.255099 0.703E-03 0.004409 0.805E-05 15884.6991
1594 -552.025039 0.734E-04 0.255065 0.702E-03 0.004409 0.803E-05 15890.4372
1596 -552.025037 0.734E-04 0.255047 0.701E-03 0.004409 0.802E-05 15893.7366
1602 -552.025033 0.732E-04 0.255021 0.700E-03 0.004408 0.800E-05 15905.2943
1612 -552.025038 0.729E-04 0.255061 0.697E-03 0.004409 0.796E-05 15917.0328
1625 -552.025030 0.725E-04 0.254991 0.693E-03 0.004408 0.792E-05 15940.7815
1628 -552.025034 0.724E-04 0.255022 0.692E-03 0.004408 0.790E-05 15947.2889
1631 -552.025033 0.723E-04 0.255008 0.692E-03 0.004408 0.789E-05 15961.4106
1641 -552.025032 0.721E-04 0.255000 0.690E-03 0.004408 0.787E-05 15971.6820
1644 -552.025034 0.720E-04 0.255022 0.689E-03 0.004409 0.786E-05 15980.0248
1652 -552.025041 0.718E-04 0.255093 0.687E-03 0.004409 0.784E-05 15992.4023
1661 -552.025039 0.718E-04 0.255064 0.688E-03 0.004409 0.784E-05 16001.2535
1675 -552.025034 0.714E-04 0.255021 0.684E-03 0.004409 0.779E-05 16024.6388
1680 -552.025037 0.714E-04 0.255048 0.684E-03 0.004409 0.778E-05 16032.4081
1687 -552.025036 0.712E-04 0.255037 0.683E-03 0.004409 0.776E-05 16046.4250
1693 -552.025044 0.713E-04 0.255118 0.684E-03 0.004410 0.777E-05 16056.3280
1696 -552.025045 0.712E-04 0.255121 0.683E-03 0.004410 0.776E-05 16071.1259
1698 -552.025047 0.712E-04 0.255139 0.682E-03 0.004410 0.776E-05 16074.9788
1712 -552.025044 0.709E-04 0.255091 0.680E-03 0.004410 0.773E-05 16086.0218
1726 -552.025024 0.708E-04 0.254916 0.678E-03 0.004408 0.771E-05 16106.6721
1731 -552.025031 0.706E-04 0.254980 0.677E-03 0.004408 0.770E-05 16113.7168
1740 -552.025029 0.703E-04 0.254967 0.675E-03 0.004408 0.766E-05 16129.6898
1749 -552.025025 0.696E-04 0.254917 0.668E-03 0.004408 0.758E-05 16137.9089
1756 -552.025020 0.694E-04 0.254874 0.666E-03 0.004407 0.756E-05 16141.8561
1771 -552.025017 0.690E-04 0.254854 0.662E-03 0.004407 0.751E-05 16150.5597
1773 -552.025013 0.689E-04 0.254822 0.662E-03 0.004406 0.751E-05 16162.8800
1796 -552.025000 0.685E-04 0.254702 0.658E-03 0.004405 0.746E-05 16177.0099
1829 -552.024988 0.678E-04 0.254611 0.652E-03 0.004403 0.738E-05 16185.4902
1841 -552.024986 0.676E-04 0.254591 0.649E-03 0.004403 0.735E-05 16196.5087
1865 -552.024991 0.671E-04 0.254665 0.645E-03 0.004403 0.730E-05 16221.6459
1880 -552.024998 0.668E-04 0.254744 0.642E-03 0.004404 0.727E-05 16226.1705
1896 -552.024997 0.665E-04 0.254715 0.640E-03 0.004404 0.723E-05 16228.7915
1907 -552.025000 0.664E-04 0.254746 0.638E-03 0.004404 0.721E-05 16239.5740
1914 -552.024997 0.663E-04 0.254712 0.637E-03 0.004404 0.721E-05 16258.4989
1954 -552.025006 0.657E-04 0.254825 0.631E-03 0.004405 0.715E-05 16270.3417
1972 -552.025011 0.655E-04 0.254877 0.628E-03 0.004405 0.712E-05 16277.1571
1973 -552.025012 0.654E-04 0.254889 0.628E-03 0.004405 0.712E-05 16318.1411
2080 -552.025009 0.638E-04 0.254847 0.612E-03 0.004405 0.694E-05 16325.2796
2084 -552.025006 0.637E-04 0.254816 0.612E-03 0.004405 0.693E-05 16326.3904
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
4.405094416572374E-003
-------
.. >>>>> [ RES MEM : 19.826180 GB ] [ VIRT MEM : 33.736694 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 167010.078316 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 20971482
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 19.826180 GB ] [ VIRT MEM : 33.736694 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 167010.560352 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 20971482
* pt2_n_tasks_max 950
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9535727502614664
Summary at N_det = 20971520
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.99218510
# PT2 -0.03282228 0.00006337
# rPT2 -0.03267833 0.00006310
#
# E+PT2 -552.02500738 0.00006337
# E+rPT2 -552.02486343 0.00006310
# ============ =============================
N_det = 20971520
N_states = 1
* State 1
< S^2 > = 2.832629377524094E-003
E = -551.992185099690
Variance = 0.254825167024187 +/- 6.082303608879383E-004
PT norm = 6.637088530803528E-002 +/- 5.195577372263914E-005
PT2 = -3.282228076015848E-002 +/- 6.337362011991842E-005
rPT2 = -3.267832963275034E-002 +/- 6.309567770236190E-005
E+PT2 = -552.025007380450 +/- 6.337362011991842E-005
E+rPT2 = -552.024863429322 +/- 6.309567770236190E-005
-----
Energy components
=================
State 1
---------
Vnn = 202.700650649077
Ven = -1710.66288299112
Vee = 403.974466595279
Vecp = 0.000000000000000E+000
T = 551.995580647072
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0383 -552.04694883
-0.0440 -552.04819382
-0.0501 -552.04832096
-0.0567 -552.04748193
-0.0631 -552.04753794
-0.0702 -552.04745666
-0.0780 -552.04766941
=========== ===================
* Number of unique alpha determinants 1638713
* Number of unique beta determinants 1638517
.. >>>>> [ RES MEM : 24.192810 GB ] [ VIRT MEM : 41.121887 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 168118.882524 s ] [ CPU TIME: ************** s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 41943040
* Number of threads for diagonalization 128
* Memory(Gb) 67.35163999348879
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -551.9921850997 0.002833 0.118E-02
1 -552.0005118432 0.002386 0.139E-03
2 -552.0007493531 0.002481 0.159E-04
3 -552.0007846352 0.002513 0.185E-05
4 -552.0007934018 0.002516 0.454E-06
5 -552.0007960764 0.002511 0.155E-06
6 -552.0007970169 0.002510 0.551E-07
7 -552.0007973260 0.002511 0.151E-07
8 -552.0007974103 0.002511 0.446E-08
9 -552.0007974348 0.002511 0.139E-08
10 -552.0007974423 0.002511 0.427E-09
11 -552.0007974447 0.002511 0.125E-09
12 -552.0007974453 0.002511 0.373E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 71.711845 GB ] [ VIRT MEM : 97.496902 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 177815.068767 s ] [ CPU TIME: ************** s ] <<<<< ..
.. >>>>> [ RES MEM : 23.899288 GB ] [ VIRT MEM : 40.778133 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 177819.157880 s ] [ CPU TIME: ************** s ] <<<<< ..
* Energy of state 1 -552.0007974453413
* S^2 of state 1 0.2511100964059404E-02
* Saved determinants 41943040
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 23.890110 GB ] [ VIRT MEM : 40.778133 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 178126.834515 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41942839
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 21.852222 GB ] [ VIRT MEM : 35.504337 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 178140.803185 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41942839
* pt2_n_tasks_max 950
* PT2 Energy denominator -552.0007974453413
.. >>>>> [ RES MEM : 28.199570 GB ] [ VIRT MEM : 42.219017 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 178161.594933 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41942839
* Number of comb teeth 100
.. >>>>> [ RES MEM : 28.199570 GB ] [ VIRT MEM : 42.219017 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 178162.544002 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41942839
* pt2_n_tasks_max 950
* Number of tasks 42736556
* Number of fragmented tasks 12713
* Number of threads for PT2 128
* Memory (Gb) 52.50130728457123
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -552.031009 0.177E-02 0.251299 0.192E-01 0.003825 0.168E-03 2756.3429
4 -552.030045 0.158E-02 0.241390 0.168E-01 0.003726 0.155E-03 3317.6362
5 -552.029784 0.123E-02 0.237323 0.134E-01 0.003715 0.118E-03 3838.3468
6 -552.029281 0.113E-02 0.231369 0.125E-01 0.003677 0.103E-03 4347.1327
7 -552.029363 0.946E-03 0.232359 0.105E-01 0.003681 0.867E-04 4725.2379
8 -552.029065 0.866E-03 0.229132 0.964E-02 0.003654 0.786E-04 5256.5852
9 -552.028716 0.841E-03 0.225628 0.920E-02 0.003619 0.776E-04 5770.9900
10 -552.028785 0.753E-03 0.225976 0.821E-02 0.003629 0.699E-04 5933.7130
11 -552.029035 0.726E-03 0.228492 0.784E-02 0.003653 0.677E-04 6028.4477
12 -552.028765 0.716E-03 0.225638 0.771E-02 0.003627 0.670E-04 6350.1134
13 -552.028477 0.721E-03 0.222800 0.765E-02 0.003596 0.692E-04 6456.5955
14 -552.028438 0.667E-03 0.222600 0.708E-02 0.003589 0.644E-04 6771.6033
15 -552.028376 0.623E-03 0.222033 0.660E-02 0.003583 0.602E-04 6972.9846
17 -552.028954 0.685E-03 0.227302 0.688E-02 0.003649 0.708E-04 7080.4042
18 -552.029067 0.655E-03 0.228155 0.654E-02 0.003663 0.682E-04 7277.3250
19 -552.029093 0.620E-03 0.228272 0.618E-02 0.003668 0.646E-04 7680.2490
20 -552.029340 0.639E-03 0.230534 0.629E-02 0.003697 0.679E-04 8057.2295
21 -552.029539 0.641E-03 0.232051 0.618E-02 0.003721 0.693E-04 8105.9179
22 -552.029337 0.644E-03 0.229943 0.627E-02 0.003702 0.688E-04 8237.7773
23 -552.029332 0.615E-03 0.229710 0.599E-02 0.003705 0.658E-04 8295.1839
24 -552.029334 0.588E-03 0.229675 0.573E-02 0.003705 0.629E-04 8521.3293
25 -552.029236 0.572E-03 0.228671 0.559E-02 0.003695 0.611E-04 8574.9297
26 -552.029260 0.550E-03 0.229008 0.538E-02 0.003697 0.587E-04 8659.7657
27 -552.029141 0.543E-03 0.228077 0.526E-02 0.003682 0.587E-04 9018.0371
28 -552.028989 0.544E-03 0.226604 0.526E-02 0.003666 0.586E-04 9301.9591
29 -552.028961 0.525E-03 0.226571 0.507E-02 0.003661 0.568E-04 9606.4836
30 -552.028950 0.507E-03 0.226404 0.490E-02 0.003661 0.548E-04 9858.6859
31 -552.028967 0.491E-03 0.226698 0.475E-02 0.003661 0.530E-04 9943.1694
32 -552.028997 0.476E-03 0.226680 0.460E-02 0.003667 0.517E-04 10196.4297
33 -552.028965 0.462E-03 0.226194 0.449E-02 0.003666 0.500E-04 10306.6182
34 -552.029000 0.450E-03 0.226697 0.438E-02 0.003667 0.486E-04 10609.0721
35 -552.028939 0.441E-03 0.226199 0.428E-02 0.003660 0.478E-04 10672.7019
36 -552.028827 0.443E-03 0.225093 0.430E-02 0.003648 0.478E-04 10790.8658
37 -552.028843 0.431E-03 0.225260 0.419E-02 0.003650 0.465E-04 10842.3754
38 -552.028914 0.426E-03 0.225696 0.410E-02 0.003661 0.466E-04 10918.0235
39 -552.028880 0.416E-03 0.225239 0.402E-02 0.003659 0.454E-04 11065.4397
40 -552.028784 0.417E-03 0.224293 0.403E-02 0.003649 0.453E-04 11120.5233
41 -552.028732 0.409E-03 0.223780 0.397E-02 0.003644 0.444E-04 11267.0116
42 -552.028637 0.411E-03 0.222929 0.396E-02 0.003633 0.446E-04 11441.4050
43 -552.028589 0.403E-03 0.222431 0.390E-02 0.003628 0.439E-04 11678.7518
44 -552.028556 0.396E-03 0.222078 0.382E-02 0.003625 0.430E-04 11735.0791
45 -552.028547 0.387E-03 0.222028 0.374E-02 0.003624 0.420E-04 11879.4214
46 -552.028642 0.390E-03 0.222875 0.376E-02 0.003634 0.424E-04 11901.4920
47 -552.028547 0.394E-03 0.221924 0.380E-02 0.003625 0.425E-04 12085.2464
48 -552.028532 0.386E-03 0.221777 0.372E-02 0.003624 0.416E-04 12152.7798
49 -552.028622 0.388E-03 0.222484 0.371E-02 0.003635 0.425E-04 12296.4208
50 -552.028664 0.382E-03 0.222846 0.365E-02 0.003640 0.419E-04 12381.0413
51 -552.028597 0.381E-03 0.222211 0.363E-02 0.003633 0.418E-04 12427.4657
52 -552.028633 0.375E-03 0.222503 0.357E-02 0.003637 0.412E-04 12547.3045
53 -552.028613 0.368E-03 0.222385 0.351E-02 0.003634 0.405E-04 12604.7251
54 -552.028640 0.362E-03 0.222645 0.345E-02 0.003637 0.398E-04 12678.4447
55 -552.028688 0.359E-03 0.223081 0.342E-02 0.003642 0.394E-04 12747.1599
56 -552.028712 0.353E-03 0.223326 0.337E-02 0.003644 0.387E-04 12811.1117
57 -552.028733 0.347E-03 0.223595 0.332E-02 0.003645 0.380E-04 12824.8389
58 -552.028680 0.345E-03 0.223071 0.330E-02 0.003640 0.377E-04 12919.3694
59 -552.028744 0.345E-03 0.223741 0.331E-02 0.003646 0.376E-04 12920.5001
60 -552.028754 0.340E-03 0.223752 0.326E-02 0.003648 0.370E-04 13016.2470
61 -552.028723 0.336E-03 0.223534 0.321E-02 0.003645 0.366E-04 13079.3558
62 -552.028728 0.330E-03 0.223576 0.316E-02 0.003645 0.360E-04 13120.4073
63 -552.028730 0.325E-03 0.223546 0.311E-02 0.003646 0.354E-04 13243.5995
64 -552.028645 0.331E-03 0.222840 0.314E-02 0.003635 0.364E-04 13287.8375
65 -552.028656 0.326E-03 0.223070 0.310E-02 0.003635 0.359E-04 13321.2568
67 -552.028657 0.319E-03 0.222936 0.303E-02 0.003637 0.353E-04 13342.8784
68 -552.028644 0.315E-03 0.222790 0.299E-02 0.003636 0.348E-04 13434.1562
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1430 -552.028722 0.835E-04 0.223983 0.806E-03 0.003638 0.905E-05 32286.3714
1432 -552.028720 0.835E-04 0.223958 0.805E-03 0.003638 0.904E-05 32295.7104
1443 -552.028716 0.831E-04 0.223929 0.802E-03 0.003638 0.900E-05 32351.5851
1448 -552.028713 0.829E-04 0.223899 0.800E-03 0.003637 0.898E-05 32358.8850
1454 -552.028712 0.826E-04 0.223885 0.797E-03 0.003637 0.894E-05 32398.2479
1463 -552.028706 0.824E-04 0.223833 0.795E-03 0.003636 0.892E-05 32422.2098
1465 -552.028706 0.823E-04 0.223826 0.794E-03 0.003636 0.891E-05 32443.1859
1468 -552.028706 0.821E-04 0.223828 0.793E-03 0.003636 0.889E-05 32444.5500
1471 -552.028711 0.821E-04 0.223882 0.792E-03 0.003637 0.888E-05 32447.8210
1472 -552.028714 0.821E-04 0.223906 0.792E-03 0.003637 0.888E-05 32480.0518
1483 -552.028709 0.817E-04 0.223872 0.789E-03 0.003637 0.884E-05 32511.1180
1485 -552.028713 0.816E-04 0.223909 0.788E-03 0.003637 0.884E-05 32519.6189
1486 -552.028711 0.816E-04 0.223887 0.788E-03 0.003637 0.883E-05 32525.7379
1497 -552.028733 0.816E-04 0.224099 0.788E-03 0.003639 0.883E-05 32563.9497
1503 -552.028732 0.813E-04 0.224082 0.785E-03 0.003639 0.880E-05 32599.2912
1507 -552.028733 0.812E-04 0.224090 0.784E-03 0.003639 0.879E-05 32606.1239
1508 -552.028732 0.812E-04 0.224088 0.783E-03 0.003639 0.879E-05 32609.2230
1509 -552.028733 0.811E-04 0.224102 0.783E-03 0.003639 0.878E-05 32612.2360
1520 -552.028723 0.807E-04 0.223999 0.779E-03 0.003638 0.874E-05 32656.1534
1527 -552.028726 0.805E-04 0.224028 0.777E-03 0.003639 0.871E-05 32679.6372
1528 -552.028728 0.805E-04 0.224044 0.777E-03 0.003639 0.871E-05 32687.0091
1530 -552.028726 0.804E-04 0.224021 0.776E-03 0.003639 0.870E-05 32695.6581
1538 -552.028725 0.802E-04 0.224023 0.774E-03 0.003638 0.868E-05 32748.5403
1548 -552.028728 0.800E-04 0.224042 0.772E-03 0.003639 0.865E-05 32762.7331
1550 -552.028729 0.799E-04 0.224034 0.771E-03 0.003639 0.865E-05 32773.7742
1551 -552.028727 0.799E-04 0.224017 0.771E-03 0.003639 0.865E-05 32792.8795
1563 -552.028724 0.795E-04 0.223995 0.767E-03 0.003639 0.860E-05 32823.8095
1570 -552.028725 0.791E-04 0.224014 0.763E-03 0.003639 0.856E-05 32844.1023
1572 -552.028729 0.791E-04 0.224046 0.763E-03 0.003639 0.856E-05 32851.9222
1574 -552.028731 0.790E-04 0.224072 0.762E-03 0.003639 0.855E-05 32860.8186
1587 -552.028737 0.786E-04 0.224128 0.759E-03 0.003640 0.851E-05 32914.3959
1591 -552.028742 0.785E-04 0.224177 0.758E-03 0.003640 0.850E-05 32937.9148
1594 -552.028741 0.786E-04 0.224161 0.759E-03 0.003640 0.852E-05 32948.5506
1600 -552.028736 0.785E-04 0.224127 0.757E-03 0.003640 0.850E-05 32969.9670
1609 -552.028739 0.782E-04 0.224142 0.754E-03 0.003640 0.847E-05 32987.5448
1613 -552.028737 0.781E-04 0.224125 0.753E-03 0.003640 0.846E-05 33010.8330
1615 -552.028734 0.781E-04 0.224103 0.753E-03 0.003640 0.846E-05 33015.9219
1618 -552.028732 0.779E-04 0.224087 0.751E-03 0.003639 0.844E-05 33025.9762
1631 -552.028738 0.775E-04 0.224129 0.747E-03 0.003640 0.841E-05 33083.1887
1634 -552.028736 0.775E-04 0.224094 0.747E-03 0.003640 0.840E-05 33101.8881
1637 -552.028732 0.774E-04 0.224062 0.746E-03 0.003639 0.839E-05 33103.8345
1640 -552.028728 0.773E-04 0.224034 0.745E-03 0.003639 0.838E-05 33114.2509
1641 -552.028728 0.772E-04 0.224032 0.744E-03 0.003639 0.837E-05 33115.9429
1643 -552.028728 0.771E-04 0.224025 0.743E-03 0.003639 0.836E-05 33124.0325
1646 -552.028725 0.771E-04 0.224004 0.743E-03 0.003639 0.836E-05 33148.8916
1651 -552.028721 0.769E-04 0.223961 0.741E-03 0.003638 0.834E-05 33174.5780
1658 -552.028723 0.767E-04 0.223988 0.739E-03 0.003638 0.831E-05 33179.6203
1660 -552.028723 0.767E-04 0.223995 0.739E-03 0.003638 0.831E-05 33193.8532
1680 -552.028714 0.762E-04 0.223913 0.735E-03 0.003637 0.826E-05 33246.9112
1685 -552.028716 0.761E-04 0.223941 0.733E-03 0.003638 0.824E-05 33270.9943
1688 -552.028721 0.760E-04 0.223997 0.733E-03 0.003638 0.823E-05 33287.5575
1690 -552.028723 0.761E-04 0.224015 0.734E-03 0.003638 0.824E-05 33297.3033
1696 -552.028727 0.758E-04 0.224049 0.732E-03 0.003639 0.822E-05 33314.6753
1703 -552.028723 0.756E-04 0.224000 0.729E-03 0.003638 0.819E-05 33339.0022
1704 -552.028723 0.755E-04 0.224007 0.729E-03 0.003638 0.818E-05 33348.3519
1708 -552.028726 0.754E-04 0.224033 0.728E-03 0.003638 0.817E-05 33360.3262
1723 -552.028730 0.750E-04 0.224075 0.723E-03 0.003639 0.812E-05 33414.3999
1728 -552.028729 0.748E-04 0.224069 0.722E-03 0.003639 0.810E-05 33434.8072
1730 -552.028729 0.747E-04 0.224068 0.721E-03 0.003639 0.810E-05 33445.7355
1733 -552.028729 0.747E-04 0.224070 0.721E-03 0.003639 0.809E-05 33453.5051
1737 -552.028729 0.745E-04 0.224071 0.719E-03 0.003639 0.807E-05 33460.7881
1741 -552.028727 0.744E-04 0.224042 0.718E-03 0.003639 0.805E-05 33498.2728
1749 -552.028729 0.742E-04 0.224084 0.717E-03 0.003639 0.803E-05 33500.9338
1752 -552.028730 0.741E-04 0.224093 0.716E-03 0.003639 0.802E-05 33512.5198
1755 -552.028726 0.740E-04 0.224050 0.715E-03 0.003638 0.801E-05 33526.5299
1771 -552.028734 0.736E-04 0.224132 0.711E-03 0.003639 0.796E-05 33577.5683
1776 -552.028732 0.735E-04 0.224107 0.710E-03 0.003639 0.796E-05 33606.1275
1780 -552.028727 0.734E-04 0.224061 0.709E-03 0.003638 0.795E-05 33621.3646
1785 -552.028730 0.733E-04 0.224076 0.708E-03 0.003639 0.794E-05 33624.7707
1796 -552.028721 0.732E-04 0.223989 0.707E-03 0.003638 0.792E-05 33667.2134
1800 -552.028721 0.731E-04 0.223995 0.707E-03 0.003638 0.791E-05 33680.4878
1804 -552.028722 0.730E-04 0.223987 0.705E-03 0.003638 0.789E-05 33695.1487
1821 -552.028725 0.726E-04 0.224010 0.702E-03 0.003639 0.786E-05 33741.0010
1828 -552.028719 0.725E-04 0.223964 0.700E-03 0.003638 0.784E-05 33764.4514
1829 -552.028722 0.725E-04 0.223995 0.701E-03 0.003638 0.784E-05 33780.9066
1834 -552.028721 0.723E-04 0.223984 0.699E-03 0.003638 0.782E-05 33786.7631
1836 -552.028723 0.723E-04 0.224004 0.699E-03 0.003638 0.782E-05 33791.3155
1848 -552.028718 0.720E-04 0.223960 0.696E-03 0.003638 0.779E-05 33827.0533
1849 -552.028717 0.720E-04 0.223948 0.695E-03 0.003638 0.778E-05 33849.0163
1857 -552.028705 0.719E-04 0.223824 0.695E-03 0.003636 0.778E-05 33859.8438
1871 -552.028707 0.718E-04 0.223861 0.694E-03 0.003636 0.777E-05 33906.6050
1878 -552.028710 0.716E-04 0.223885 0.692E-03 0.003637 0.775E-05 33928.0977
1882 -552.028709 0.715E-04 0.223872 0.691E-03 0.003637 0.774E-05 33960.6514
1897 -552.028726 0.716E-04 0.224046 0.692E-03 0.003638 0.774E-05 34000.0260
1903 -552.028723 0.714E-04 0.224012 0.690E-03 0.003638 0.772E-05 34020.0964
1907 -552.028723 0.713E-04 0.224015 0.689E-03 0.003638 0.771E-05 34022.6015
1908 -552.028720 0.713E-04 0.223992 0.689E-03 0.003638 0.771E-05 34024.0980
1924 -552.028723 0.709E-04 0.224023 0.685E-03 0.003638 0.767E-05 34070.5314
1931 -552.028721 0.707E-04 0.224003 0.684E-03 0.003638 0.765E-05 34093.5719
1938 -552.028720 0.706E-04 0.224006 0.682E-03 0.003638 0.763E-05 34112.7431
1939 -552.028718 0.706E-04 0.223984 0.682E-03 0.003637 0.763E-05 34116.9676
1943 -552.028718 0.702E-04 0.223983 0.679E-03 0.003637 0.760E-05 34118.1226
1944 -552.028721 0.702E-04 0.224005 0.679E-03 0.003638 0.760E-05 34125.5780
1976 -552.028716 0.695E-04 0.223949 0.672E-03 0.003637 0.751E-05 34173.2081
1988 -552.028704 0.694E-04 0.223853 0.671E-03 0.003636 0.750E-05 34184.9844
1994 -552.028700 0.692E-04 0.223809 0.670E-03 0.003636 0.748E-05 34199.9154
2035 -552.028687 0.684E-04 0.223676 0.661E-03 0.003634 0.740E-05 34233.2527
2054 -552.028694 0.681E-04 0.223732 0.657E-03 0.003635 0.737E-05 34258.3971
2068 -552.028688 0.678E-04 0.223680 0.655E-03 0.003634 0.734E-05 34288.1420
2072 -552.028691 0.677E-04 0.223705 0.654E-03 0.003635 0.733E-05 34292.6600
2078 -552.028689 0.676E-04 0.223680 0.652E-03 0.003634 0.732E-05 34302.2636
2118 -552.028682 0.667E-04 0.223645 0.644E-03 0.003633 0.722E-05 34334.7872
2122 -552.028683 0.666E-04 0.223647 0.643E-03 0.003634 0.721E-05 34349.2498
2129 -552.028683 0.664E-04 0.223648 0.641E-03 0.003634 0.719E-05 34355.9420
2165 -552.028677 0.658E-04 0.223577 0.635E-03 0.003633 0.713E-05 34391.9529
2185 -552.028686 0.653E-04 0.223668 0.630E-03 0.003634 0.708E-05 34420.3918
2204 -552.028706 0.653E-04 0.223841 0.629E-03 0.003636 0.707E-05 34462.0450
2224 -552.028710 0.652E-04 0.223879 0.629E-03 0.003637 0.706E-05 34465.3327
2250 -552.028693 0.649E-04 0.223723 0.626E-03 0.003635 0.703E-05 34524.6422
2296 -552.028681 0.641E-04 0.223617 0.618E-03 0.003634 0.695E-05 34551.1398
2318 -552.028670 0.637E-04 0.223516 0.615E-03 0.003632 0.690E-05 34579.0521
2346 -552.028657 0.633E-04 0.223393 0.610E-03 0.003631 0.685E-05 34616.3806
2347 -552.028656 0.632E-04 0.223380 0.610E-03 0.003631 0.685E-05 34629.7486
2355 -552.028656 0.631E-04 0.223372 0.609E-03 0.003631 0.684E-05 34640.0319
2385 -552.028657 0.629E-04 0.223381 0.607E-03 0.003631 0.682E-05 34658.4810
2397 -552.028667 0.630E-04 0.223476 0.607E-03 0.003632 0.683E-05 34685.8840
2403 -552.028666 0.629E-04 0.223476 0.606E-03 0.003632 0.682E-05 34688.9267
2406 -552.028666 0.628E-04 0.223468 0.606E-03 0.003632 0.681E-05 34699.0166
2428 -552.028666 0.625E-04 0.223471 0.603E-03 0.003632 0.678E-05 34713.9554
2452 -552.028673 0.621E-04 0.223564 0.599E-03 0.003633 0.672E-05 34741.2693
2483 -552.028670 0.618E-04 0.223548 0.596E-03 0.003632 0.669E-05 34775.3243
2496 -552.028671 0.617E-04 0.223554 0.595E-03 0.003632 0.668E-05 34810.6143
2520 -552.028677 0.613E-04 0.223607 0.591E-03 0.003633 0.664E-05 34836.4987
2540 -552.028684 0.613E-04 0.223670 0.591E-03 0.003634 0.664E-05 34860.4433
2568 -552.028679 0.610E-04 0.223610 0.588E-03 0.003633 0.661E-05 34883.9391
2591 -552.028679 0.605E-04 0.223617 0.584E-03 0.003633 0.656E-05 34900.2988
2621 -552.028678 0.601E-04 0.223617 0.580E-03 0.003633 0.651E-05 34957.6280
2644 -552.028682 0.598E-04 0.223665 0.577E-03 0.003633 0.648E-05 34977.7020
2674 -552.028688 0.593E-04 0.223729 0.572E-03 0.003634 0.643E-05 35009.5768
2683 -552.028685 0.593E-04 0.223709 0.572E-03 0.003633 0.642E-05 35013.7647
2695 -552.028691 0.592E-04 0.223749 0.571E-03 0.003634 0.641E-05 35026.8365
2716 -552.028693 0.588E-04 0.223773 0.568E-03 0.003634 0.637E-05 35051.8603
2730 -552.028685 0.586E-04 0.223698 0.566E-03 0.003634 0.635E-05 35064.8674
2779 -552.028687 0.579E-04 0.223703 0.559E-03 0.003634 0.627E-05 35127.2074
2789 -552.028687 0.579E-04 0.223697 0.558E-03 0.003634 0.627E-05 35134.7542
2793 -552.028685 0.578E-04 0.223688 0.558E-03 0.003634 0.627E-05 35144.9993
2825 -552.028681 0.574E-04 0.223629 0.554E-03 0.003633 0.622E-05 35166.0443
2826 -552.028681 0.574E-04 0.223626 0.554E-03 0.003633 0.622E-05 35168.2157
2830 -552.028680 0.574E-04 0.223618 0.553E-03 0.003633 0.622E-05 35177.9091
2838 -552.028684 0.573E-04 0.223663 0.553E-03 0.003634 0.621E-05 35183.0587
2842 -552.028686 0.573E-04 0.223680 0.552E-03 0.003634 0.620E-05 35187.0225
2863 -552.028692 0.570E-04 0.223730 0.550E-03 0.003635 0.617E-05 35221.1538
2873 -552.028697 0.571E-04 0.223769 0.551E-03 0.003635 0.619E-05 35229.7417
2923 -552.028689 0.566E-04 0.223681 0.546E-03 0.003635 0.614E-05 35242.6652
2928 -552.028688 0.566E-04 0.223677 0.546E-03 0.003634 0.613E-05 35299.0016
2935 -552.028689 0.566E-04 0.223680 0.545E-03 0.003634 0.613E-05 35323.3716
2962 -552.028692 0.563E-04 0.223698 0.542E-03 0.003635 0.610E-05 35329.7925
2972 -552.028695 0.562E-04 0.223735 0.541E-03 0.003635 0.609E-05 35359.3844
3010 -552.028692 0.558E-04 0.223703 0.538E-03 0.003635 0.604E-05 35386.4680
3011 -552.028695 0.558E-04 0.223725 0.538E-03 0.003635 0.605E-05 35475.6387
3138 -552.028683 0.541E-04 0.223631 0.522E-03 0.003634 0.586E-05 35483.6050
3140 -552.028684 0.541E-04 0.223638 0.522E-03 0.003634 0.585E-05 35485.0569
3153 -552.028693 0.541E-04 0.223728 0.522E-03 0.003635 0.586E-05 35486.5722
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
3.634819870601801E-003
-------
.. >>>>> [ RES MEM : 31.262676 GB ] [ VIRT MEM : 47.458267 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 213923.434448 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41942839
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 31.262676 GB ] [ VIRT MEM : 47.458267 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 213924.374305 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41942839
* pt2_n_tasks_max 950
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9607212948295167
Summary at N_det = 41943040
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -552.00079745
# PT2 -0.02789417 0.00005411
# rPT2 -0.02779315 0.00005392
#
# E+PT2 -552.02869161 0.00005411
# E+rPT2 -552.02859059 0.00005392
# ============ =============================
N_det = 41943040
N_states = 1
* State 1
< S^2 > = 2.511100964059404E-003
E = -552.000797445341
Variance = 0.223707844149919 +/- 5.221514925955391E-004
PT norm = 6.028946732723553E-002 +/- 4.855882583244440E-005
PT2 = -2.789416921000899E-002 +/- 5.411441178505810E-005
rPT2 = -2.779314613018844E-002 +/- 5.391842801153018E-005
E+PT2 = -552.028691614551 +/- 5.411441178505810E-005
E+rPT2 = -552.028590591471 +/- 5.391842801153018E-005
-----
Energy components
=================
State 1
---------
Vnn = 202.700650649077
Ven = -1710.66409980698
Vee = 403.952604095273
Vecp = 0.000000000000000E+000
T = 552.010047617287
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0327 -552.04979544
-0.0383 -552.04839197
-0.0440 -552.04858695
-0.0501 -552.04855235
-0.0567 -552.04792306
-0.0631 -552.04787227
-0.0702 -552.04775078
=========== ===================
* Number of unique alpha determinants 2881047
* Number of unique beta determinants 2880489
.. >>>>> [ RES MEM : 45.994518 GB ] [ VIRT MEM : 67.066101 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 218585.073159 s ] [ CPU TIME: ************** s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 83886080
* Number of threads for diagonalization 128
* Memory(Gb) 132.6225692033768
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -552.0007974451 0.002511 0.102E-02
1 -552.0081684374 0.002040 0.111E-03
2 -552.0083871448 0.002122 0.146E-04
3 -552.0084188928 0.002146 0.207E-05
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