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Added outputs in output
2021-06-21 14:01:29 +02:00
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Warning:
Two-electron integrals were not saved to disk in a previous run.
If the 4-index transformation takes time, you may consider
killing this job and running
qp_run four_idx_transform pyrrole
as a single-node job before re-submitting the current job.
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Date: 17/05/2021 24:17:48
===============
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 : pyrrole
Task server running : tcp://10.131.5.89:41279
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.012863 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.000276 s ] [ CPU TIME: 0.030849 s ] <<<<< ..
* mo_num 95
MO map initialized: 10399080
.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.016273 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.046775 s ] [ CPU TIME: 0.266710 s ] <<<<< ..
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.016472 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.064572 s ] [ CPU TIME: 2.518908 s ] <<<<< ..
* N_int 2
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.016472 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.066408 s ] [ CPU TIME: 2.752935 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.016472 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.125466 s ] [ CPU TIME: 10.253889 s ] <<<<< ..
AO map initialized : 12753775
Providing the AO integrals
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.016685 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.129939 s ] [ CPU TIME: 10.820404 s ] <<<<< ..
.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.016685 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.130926 s ] [ CPU TIME: 10.943904 s ] <<<<< ..
.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.016685 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.131575 s ] [ CPU TIME: 11.029943 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.016804 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.136424 s ] [ CPU TIME: 11.611776 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.016846 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.140851 s ] [ CPU TIME: 12.152702 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.016872 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.146241 s ] [ CPU TIME: 12.786588 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.016872 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.147401 s ] [ CPU TIME: 12.934585 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.017052 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.151477 s ] [ CPU TIME: 13.445209 s ] <<<<< ..
.. >>>>> [ IO READ: is_periodic ] <<<<< ..
.. >>>>> [ RES MEM : 0.019527 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.225995 s ] [ CPU TIME: 18.730065 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019753 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.228475 s ] [ CPU TIME: 19.052136 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.019787 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.231412 s ] [ CPU TIME: 19.425926 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.019798 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.234189 s ] [ CPU TIME: 19.779474 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.019814 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.237393 s ] [ CPU TIME: 20.186997 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 1.121457 0.331670
C 6.000000 0.000000 -1.121457 0.331670
C 6.000000 0.000000 0.712108 -0.981660
C 6.000000 0.000000 -0.712108 -0.981660
N 7.000000 0.000000 0.000000 1.116217
H 1.000000 0.000000 0.000000 2.118071
H 1.000000 0.000000 2.104265 0.766408
H 1.000000 0.000000 -2.104265 0.766408
H 1.000000 0.000000 1.358539 -1.840675
H 1.000000 0.000000 -1.358539 -1.840675
================ ============ ============ ============ ============
Minimal interatomic distance found: 1.0019 Angstrom
Sorting the map
AO integrals provided:
Size of AO map : 79.9365100860596 MB
Number of AO integrals : 6728921
cpu time : 234.026779000000 s
wall time : 2.22984194755554 s ( x 104.952182488338 )
AO -> MO integrals transformation
---------------------------------
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.122223 GB ] [ VIRT MEM : 8.906040 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.357486 s ] [ CPU TIME: 244.546834 s ] <<<<< ..
Read mo_coef
Buffers : 29.57607 MB / core
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 0.761353 GB ] [ VIRT MEM : 11.135376 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.451992 s ] [ CPU TIME: 252.112690 s ] <<<<< ..
.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.761353 GB ] [ VIRT MEM : 11.135376 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.456117 s ] [ CPU TIME: 252.642549 s ] <<<<< ..
22.00000 % in 2.11318302154541 s 19.1514434814453 MB
Molecular integrals provided:
Size of MO map 89.7300949096680 MB
Number of MO integrals: 5489367
cpu time : 280.678117000000 s
wall time : 2.86172604560852 s ( x 98.0800092415262 )
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 0.434402 GB ] [ VIRT MEM : 9.347130 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.219726 s ] [ CPU TIME: 525.326613 s ] <<<<< ..
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.434402 GB ] [ VIRT MEM : 9.347130 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.220975 s ] [ CPU TIME: 525.485923 s ] <<<<< ..
* mo_label Natural
* Number of determinants 1
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.434578 GB ] [ VIRT MEM : 9.347130 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.259334 s ] [ CPU TIME: 530.358100 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.434578 GB ] [ VIRT MEM : 9.347130 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.260025 s ] [ CPU TIME: 530.446227 s ] <<<<< ..
* Dimension of the psi arrays 100000
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.437519 GB ] [ VIRT MEM : 9.350117 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.263536 s ] [ CPU TIME: 530.894524 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 0.438011 GB ] [ VIRT MEM : 9.350117 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.267200 s ] [ CPU TIME: 531.359961 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 0.438011 GB ] [ VIRT MEM : 9.350117 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.268002 s ] [ CPU TIME: 531.462362 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 1.184357 GB ] [ VIRT MEM : 11.472286 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.435714 s ] [ CPU TIME: 552.911037 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 1.184357 GB ] [ VIRT MEM : 11.472286 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.436388 s ] [ CPU TIME: 553.001805 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.184357 GB ] [ VIRT MEM : 11.472286 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.443298 s ] [ CPU TIME: 553.877962 s ] <<<<< ..
.. >>>>> [ IO READ: restore_symm ] <<<<< ..
.. >>>>> [ RES MEM : 1.194054 GB ] [ VIRT MEM : 11.532394 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.530110 s ] [ CPU TIME: 564.694484 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.194191 GB ] [ VIRT MEM : 11.532394 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.578212 s ] [ CPU TIME: 570.852411 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.194191 GB ] [ VIRT MEM : 11.532394 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.579271 s ] [ CPU TIME: 570.987020 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 1.194714 GB ] [ VIRT MEM : 11.532394 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.626441 s ] [ CPU TIME: 577.023392 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 1.194714 GB ] [ VIRT MEM : 11.532394 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.630745 s ] [ CPU TIME: 577.572746 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.194714 GB ] [ VIRT MEM : 11.532394 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.631037 s ] [ CPU TIME: 577.609673 s ] <<<<< ..
* Nuclear repulsion energy 161.2755758666519
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 1.194714 GB ] [ VIRT MEM : 11.532394 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.631849 s ] [ CPU TIME: 577.713454 s ] <<<<< ..
.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< ..
.. >>>>> [ RES MEM : 1.200348 GB ] [ VIRT MEM : 11.535381 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.640186 s ] [ CPU TIME: 578.775675 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.200562 GB ] [ VIRT MEM : 11.535515 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.792737 s ] [ CPU TIME: 598.139567 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.200562 GB ] [ VIRT MEM : 11.538502 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.793577 s ] [ CPU TIME: 598.246828 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 1.200562 GB ] [ VIRT MEM : 11.538502 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.794333 s ] [ CPU TIME: 598.343395 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.200562 GB ] [ VIRT MEM : 11.538502 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.795072 s ] [ CPU TIME: 598.437373 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.200562 GB ] [ VIRT MEM : 11.538502 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.795850 s ] [ CPU TIME: 598.536585 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.200562 GB ] [ VIRT MEM : 11.538502 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.796544 s ] [ CPU TIME: 598.626045 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.200562 GB ] [ VIRT MEM : 11.538502 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.797211 s ] [ CPU TIME: 598.710512 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 1.200562 GB ] [ VIRT MEM : 11.538502 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.798044 s ] [ CPU TIME: 598.816156 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 1.200562 GB ] [ VIRT MEM : 11.538502 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.798788 s ] [ CPU TIME: 598.913641 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 1.200562 GB ] [ VIRT MEM : 11.538502 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.799537 s ] [ CPU TIME: 599.006991 s ] <<<<< ..
* Target maximum memory (GB) 250
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.247154 GB ] [ VIRT MEM : 11.585423 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.813939 s ] [ CPU TIME: 600.773986 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.247406 GB ] [ VIRT MEM : 11.585423 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.820989 s ] [ CPU TIME: 601.671067 s ] <<<<< ..
* Energy of state 1 -208.8264291687672
* S^2 of state 1 0.000000000000000
* Saved determinants 1
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.247528 GB ] [ VIRT MEM : 11.585613 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.959518 s ] [ CPU TIME: 619.270811 s ] <<<<< ..
* Number of generators 1
* Number of comb teeth 1
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 1.247528 GB ] [ VIRT MEM : 11.585613 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.960465 s ] [ CPU TIME: 619.391843 s ] <<<<< ..
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 1.247528 GB ] [ VIRT MEM : 11.585613 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.961293 s ] [ CPU TIME: 619.497136 s ] <<<<< ..
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 1.247528 GB ] [ VIRT MEM : 11.585613 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.962145 s ] [ CPU TIME: 619.606034 s ] <<<<< ..
* Number of unique beta determinants 1
* Number of unique alpha determinants 1
.. >>>>> [ RES MEM : 1.247749 GB ] [ VIRT MEM : 11.594597 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.962802 s ] [ CPU TIME: 619.690289 s ] <<<<< ..
* Number of selectors 1
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
.. >>>>> [ RES MEM : 1.247963 GB ] [ VIRT MEM : 11.601589 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.963871 s ] [ CPU TIME: 619.823732 s ] <<<<< ..
* Number of core MOs 5
* pt2_n_tasks_max 1
* PT2 Energy denominator -208.8264291687672
* Estimated memory/thread (Gb) 0.1490116119384766E-06
* Number of active MOs 90
Active MOs:
6 7 8 9 10 11
12 13 14 15 16 17
18 19 20 21 22 23
24 25 26 27 28 29
30 31 32 33 34 35
36 37 38 39 40 41
42 43 44 45 46 47
48 49 50 51 52 53
54 55 56 57 58 59
60 61 62 63 64 65
66 67 68 69 70 71
72 73 74 75 76 77
78 79 80 81 82 83
84 85 86 87 88 89
90 91 92 93 94 95
* Number of virtual MOs 0
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 1.251457 GB ] [ VIRT MEM : 11.605080 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.030638 s ] [ CPU TIME: 626.504490 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.251526 GB ] [ VIRT MEM : 11.605080 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.183640 s ] [ CPU TIME: 645.267740 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.251526 GB ] [ VIRT MEM : 11.605080 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.184384 s ] [ CPU TIME: 645.267985 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.251526 GB ] [ VIRT MEM : 11.605080 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.185167 s ] [ CPU TIME: 645.268227 s ] <<<<< ..
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.251526 GB ] [ VIRT MEM : 11.605080 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.185885 s ] [ CPU TIME: 645.268463 s ] <<<<< ..
Overlap of perturbed states:
0.181659452168984
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio -0.4122942937130799E-02
Summary at N_det = 1
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -208.82642917
# PT2 -0.62896652 0.00000000
# rPT2 -0.53227393 0.00000000
#
# E+PT2 -209.45539569 0.00000000
# E+rPT2 -209.35870310 0.00000000
# ============ =============================
N_det = 1
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -208.826429168767
Variance = 2.29793121867169 +/- 0.000000000000000E+000
PT norm = 0.426215265058613 +/- 0.000000000000000E+000
PT2 = -0.628966516265563 +/- 0.000000000000000E+000
rPT2 = -0.532273926393149 +/- 0.000000000000000E+000
E+PT2 = -209.455395685033 +/- 0.000000000000000E+000
E+rPT2 = -209.358703095160 +/- 0.000000000000000E+000
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.252018 GB ] [ VIRT MEM : 11.605080 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.413734 s ] [ CPU TIME: 645.508226 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 = 161.275575866652
Ven = -810.103246269277
Vee = 231.211627739518
Vecp = 0.000000000000000E+000
T = 208.789613494339
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.259422 GB ] [ VIRT MEM : 11.652000 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.468957 s ] [ CPU TIME: 652.389755 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.259426 GB ] [ VIRT MEM : 11.652000 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.473451 s ] [ CPU TIME: 652.962510 s ] <<<<< ..
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.259632 GB ] [ VIRT MEM : 11.652000 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.476754 s ] [ CPU TIME: 653.376619 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 1.259632 GB ] [ VIRT MEM : 11.652000 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.499637 s ] [ CPU TIME: 656.261111 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.261509 GB ] [ VIRT MEM : 11.652000 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.517004 s ] [ CPU TIME: 658.466830 s ] <<<<< ..
* Energy of state 1 -208.8576142778889
* S^2 of state 1 0.000000000000000
* Saved determinants 5
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.261730 GB ] [ VIRT MEM : 11.652000 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.641912 s ] [ CPU TIME: 674.339027 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 : 1.261730 GB ] [ VIRT MEM : 11.652000 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.642360 s ] [ CPU TIME: 674.401743 s ] <<<<< ..
* Number of selectors 5
* pt2_n_tasks_max 1
* PT2 Energy denominator -208.8576142778889
* Estimated memory/thread (Gb) 0.7450580596923828E-06
Overlap of perturbed states:
0.167788453758095
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.5432294783592787E-01
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -208.85761428
# PT2 -0.58954299 0.00000000
# rPT2 -0.50483715 0.00000000
#
# E+PT2 -209.44715727 0.00000000
# E+rPT2 -209.36245142 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -208.857614277889
Variance = 2.19236526645962 +/- 0.000000000000000E+000
PT norm = 0.409619889358531 +/- 0.000000000000000E+000
PT2 = -0.589542990190614 +/- 0.000000000000000E+000
rPT2 = -0.504837146054483 +/- 0.000000000000000E+000
E+PT2 = -209.447157268079 +/- 0.000000000000000E+000
E+rPT2 = -209.362451423943 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.275575866652
Ven = -810.143484068851
Vee = 231.165970019654
Vecp = 0.000000000000000E+000
T = 208.844323904657
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5323 -209.43142073
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.270901 GB ] [ VIRT MEM : 11.654270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.067157 s ] [ CPU TIME: 718.374523 s ] <<<<< ..
* Energy of state 1 -208.8911463973623
* S^2 of state 1 0.000000000000000
* Saved determinants 10
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.270981 GB ] [ VIRT MEM : 11.654270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.411320 s ] [ CPU TIME: 758.461022 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 : 1.270981 GB ] [ VIRT MEM : 11.654270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.411733 s ] [ CPU TIME: 758.515331 s ] <<<<< ..
* Number of selectors 10
* pt2_n_tasks_max 1
* PT2 Energy denominator -208.8911463973623
* Estimated memory/thread (Gb) 0.1490116119384766E-05
Overlap of perturbed states:
0.156205220304959
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.1155125263783124
Summary at N_det = 10
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -208.89114640
# PT2 -0.55360219 0.00000000
# rPT2 -0.47880962 0.00000000
#
# E+PT2 -209.44474858 0.00000000
# E+rPT2 -209.36995602 0.00000000
# ============ =============================
N_det = 10
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -208.891146397362
Variance = 2.08229571791179 +/- 0.000000000000000E+000
PT norm = 0.395228061130481 +/- 0.000000000000000E+000
PT2 = -0.553602185693005 +/- 0.000000000000000E+000
rPT2 = -0.478809623041650 +/- 0.000000000000000E+000
E+PT2 = -209.444748583055 +/- 0.000000000000000E+000
E+rPT2 = -209.369956020404 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.275575866652
Ven = -810.186155743785
Vee = 231.120324648973
Vecp = 0.000000000000000E+000
T = 208.899108830798
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5048 -209.50801268
-0.5323 -209.46972175
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.271736 GB ] [ VIRT MEM : 11.654270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.739121 s ] [ CPU TIME: 791.038954 s ] <<<<< ..
* Energy of state 1 -208.9228562747910
* S^2 of state 1 0.7875627763523583E-02
* Saved determinants 20
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.271809 GB ] [ VIRT MEM : 11.654270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.956150 s ] [ CPU TIME: 818.598449 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 : 1.271809 GB ] [ VIRT MEM : 11.654270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.956569 s ] [ CPU TIME: 818.654610 s ] <<<<< ..
* Number of selectors 20
* pt2_n_tasks_max 1
* PT2 Energy denominator -208.9228562747910
* Estimated memory/thread (Gb) 0.2980232238769531E-05
Overlap of perturbed states:
0.142710130731094
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.1712861875227634
Summary at N_det = 20
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -208.92285627
# PT2 -0.52102778 0.00000000
# rPT2 -0.45595796 0.00000000
#
# E+PT2 -209.44388405 0.00000000
# E+rPT2 -209.37881423 0.00000000
# ============ =============================
N_det = 20
N_states = 1
* State 1
< S^2 > = 7.875627763523583E-003
E = -208.922856274791
Variance = 2.01060435169655 +/- 0.000000000000000E+000
PT norm = 0.377769944187059 +/- 0.000000000000000E+000
PT2 = -0.521027779412711 +/- 0.000000000000000E+000
rPT2 = -0.455957959416499 +/- 0.000000000000000E+000
E+PT2 = -209.443884054204 +/- 0.000000000000000E+000
E+rPT2 = -209.378814234208 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.275575866652
Ven = -810.214690369013
Vee = 231.076179411239
Vecp = 0.000000000000000E+000
T = 208.940078816330
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4788 -209.55556168
-0.5048 -209.53053491
-0.5323 -209.49756658
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.276016 GB ] [ VIRT MEM : 11.654270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.408787 s ] [ CPU TIME: 863.397060 s ] <<<<< ..
* Energy of state 1 -208.9511295605891
* S^2 of state 1 0.1397746860925002E-02
* Saved determinants 40
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.276085 GB ] [ VIRT MEM : 11.654270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.587313 s ] [ CPU TIME: 886.054916 s ] <<<<< ..
* Number of generators 40
* Number of comb teeth 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Number of unique beta determinants 33
* Number of unique alpha determinants 33
.. >>>>> [ RES MEM : 1.276085 GB ] [ VIRT MEM : 11.654270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.587745 s ] [ CPU TIME: 886.113198 s ] <<<<< ..
* Number of selectors 40
* pt2_n_tasks_max 1
* PT2 Energy denominator -208.9511295605891
* Estimated memory/thread (Gb) 0.5960464477539062E-05
Overlap of perturbed states:
0.134814283753611
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.2188813895753290
Summary at N_det = 40
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -208.95112956
# PT2 -0.49615999 0.00000000
# rPT2 -0.43721690 0.00000000
#
# E+PT2 -209.44728955 0.00000000
# E+rPT2 -209.38834646 0.00000000
# ============ =============================
N_det = 40
N_states = 1
* State 1
< S^2 > = 1.397746860925002E-003
E = -208.951129560589
Variance = 1.93346318268134 +/- 0.000000000000000E+000
PT norm = 0.367170646639422 +/- 0.000000000000000E+000
PT2 = -0.496159985857383 +/- 0.000000000000000E+000
rPT2 = -0.437216902325410 +/- 0.000000000000000E+000
E+PT2 = -209.447289546447 +/- 0.000000000000000E+000
E+rPT2 = -209.388346462915 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.275575866652
Ven = -810.186679573149
Vee = 231.008780190025
Vecp = 0.000000000000000E+000
T = 208.951193955883
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4560 -209.61072728
-0.4788 -209.58034941
-0.5048 -209.55318960
-0.5323 -209.52182333
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.279617 GB ] [ VIRT MEM : 11.812515 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.025666 s ] [ CPU TIME: 930.925906 s ] <<<<< ..
* Energy of state 1 -208.9843096507396
* S^2 of state 1 0.5420574251730243E-02
* Saved determinants 80
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.279785 GB ] [ VIRT MEM : 11.812515 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.207394 s ] [ CPU TIME: 953.956388 s ] <<<<< ..
* Number of generators 80
* Number of comb teeth 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Number of unique beta determinants 46
* Number of unique alpha determinants 45
.. >>>>> [ RES MEM : 1.279785 GB ] [ VIRT MEM : 11.812515 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.207875 s ] [ CPU TIME: 954.019290 s ] <<<<< ..
* Number of selectors 80
* pt2_n_tasks_max 1
* PT2 Energy denominator -208.9843096507396
* Estimated memory/thread (Gb) 0.1192092895507812E-04
Overlap of perturbed states:
0.123364589638891
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.2745313600272073
Summary at N_det = 80
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -208.98430965
# PT2 -0.46219151 0.00000000
# rPT2 -0.41143500 0.00000000
#
# E+PT2 -209.44650116 0.00000000
# E+rPT2 -209.39574465 0.00000000
# ============ =============================
N_det = 80
N_states = 1
* State 1
< S^2 > = 5.420574251730243E-003
E = -208.984309650740
Variance = 1.83951895226730 +/- 0.000000000000000E+000
PT norm = 0.351232956367837 +/- 0.000000000000000E+000
PT2 = -0.462191506371670 +/- 0.000000000000000E+000
rPT2 = -0.411434996825246 +/- 0.000000000000000E+000
E+PT2 = -209.446501157111 +/- 0.000000000000000E+000
E+rPT2 = -209.395744647565 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.275575866652
Ven = -810.191168859190
Vee = 230.946407076550
Vecp = 0.000000000000000E+000
T = 208.984876265249
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4372 -209.51380699
-0.4560 -209.55054309
-0.4788 -209.55755494
-0.5048 -209.54852114
-0.5323 -209.52819815
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.284348 GB ] [ VIRT MEM : 11.990402 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.672917 s ] [ CPU TIME: 1002.524020 s ] <<<<< ..
* Energy of state 1 -209.0223874061400
* S^2 of state 1 0.1077543550025929E-01
* Saved determinants 160
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.284557 GB ] [ VIRT MEM : 11.990402 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.171087 s ] [ CPU TIME: 1037.048357 s ] <<<<< ..
* Number of generators 160
* Number of comb teeth 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Number of unique beta determinants 89
* Number of unique alpha determinants 89
.. >>>>> [ RES MEM : 1.284557 GB ] [ VIRT MEM : 11.990402 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.171677 s ] [ CPU TIME: 1037.125556 s ] <<<<< ..
* Number of selectors 160
* pt2_n_tasks_max 1
* PT2 Energy denominator -209.0223874061400
* Estimated memory/thread (Gb) 0.2384185791015625E-04
Overlap of perturbed states:
0.110786035780184
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.3367141222245423
Summary at N_det = 160
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -209.02238741
# PT2 -0.42399667 0.00000000
# rPT2 -0.38170868 0.00000000
#
# E+PT2 -209.44638408 0.00000000
# E+rPT2 -209.40409609 0.00000000
# ============ =============================
N_det = 160
N_states = 1
* State 1
< S^2 > = 1.077543550025929E-002
E = -209.022387406140
Variance = 1.72500783239942 +/- 0.000000000000000E+000
PT norm = 0.332845363164614 +/- 0.000000000000000E+000
PT2 = -0.423996674751429 +/- 0.000000000000000E+000
rPT2 = -0.381708682945069 +/- 0.000000000000000E+000
E+PT2 = -209.446384080891 +/- 0.000000000000000E+000
E+rPT2 = -209.404096089085 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.275575866652
Ven = -810.221088925499
Vee = 230.902097925799
Vecp = 0.000000000000000E+000
T = 209.021027726908
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4114 -209.51133501
-0.4372 -209.51239888
-0.4560 -209.53106582
-0.4788 -209.54044531
-0.5048 -209.53934658
-0.5323 -209.52764022
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.293861 GB ] [ VIRT MEM : 12.203869 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.929978 s ] [ CPU TIME: 1130.805727 s ] <<<<< ..
* Energy of state 1 -209.0706041350746
* S^2 of state 1 0.1615583543225290E-01
* Saved determinants 320
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.294014 GB ] [ VIRT MEM : 12.203869 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.205466 s ] [ CPU TIME: 1165.649696 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 135
* Number of unique alpha determinants 136
.. >>>>> [ RES MEM : 1.294014 GB ] [ VIRT MEM : 12.203869 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.206183 s ] [ CPU TIME: 1165.742902 s ] <<<<< ..
* Number of selectors 320
* pt2_n_tasks_max 1
* PT2 Energy denominator -209.0706041350746
* Estimated memory/thread (Gb) 0.4768371582031250E-04
Overlap of perturbed states:
9.508135564339690E-002
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.4130206483073046
Summary at N_det = 320
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -209.07060414
# PT2 -0.37661175 0.00000000
# rPT2 -0.34391212 0.00000000
#
# E+PT2 -209.44721588 0.00000000
# E+rPT2 -209.41451625 0.00000000
# ============ =============================
N_det = 320
N_states = 1
* State 1
< S^2 > = 1.615583543225290E-002
E = -209.070604135075
Variance = 1.59176499809381 +/- 0.000000000000000E+000
PT norm = 0.308352648186126 +/- 0.000000000000000E+000
PT2 = -0.376611748104023 +/- 0.000000000000000E+000
rPT2 = -0.343912117728231 +/- 0.000000000000000E+000
E+PT2 = -209.447215883179 +/- 0.000000000000000E+000
E+rPT2 = -209.414516252803 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.275575866652
Ven = -810.244635751437
Vee = 230.837346855112
Vecp = 0.000000000000000E+000
T = 209.061108894599
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3817 -209.50932965
-0.4114 -209.51011530
-0.4372 -209.51099417
-0.4560 -209.52127612
-0.4788 -209.52872778
-0.5048 -209.53045300
-0.5323 -209.52435012
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.313538 GB ] [ VIRT MEM : 12.737263 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.381055 s ] [ CPU TIME: 1313.030031 s ] <<<<< ..
* Energy of state 1 -209.1253270249951
* S^2 of state 1 0.1575037209668928E-01
* Saved determinants 640
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.313633 GB ] [ VIRT MEM : 12.737263 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.493497 s ] [ CPU TIME: 1326.957649 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 199
* Number of unique alpha determinants 199
.. >>>>> [ RES MEM : 1.313633 GB ] [ VIRT MEM : 12.737263 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.494249 s ] [ CPU TIME: 1327.057680 s ] <<<<< ..
* Number of selectors 640
* pt2_n_tasks_max 1
* PT2 Energy denominator -209.1253270249951
* Estimated memory/thread (Gb) 0.9536743164062500E-04
Overlap of perturbed states:
8.017185592217584E-002
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.4950216717981154
Summary at N_det = 640
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -209.12532702
# PT2 -0.32694672 0.00000000
# rPT2 -0.30268028 0.00000000
#
# E+PT2 -209.45227374 0.00000000
# E+rPT2 -209.42800730 0.00000000
# ============ =============================
N_det = 640
N_states = 1
* State 1
< S^2 > = 1.575037209668928E-002
E = -209.125327024995
Variance = 1.43441747341557 +/- 0.000000000000000E+000
PT norm = 0.283146350713153 +/- 0.000000000000000E+000
PT2 = -0.326946717924976 +/- 0.000000000000000E+000
rPT2 = -0.302680278265398 +/- 0.000000000000000E+000
E+PT2 = -209.452273742920 +/- 0.000000000000000E+000
E+rPT2 = -209.428007303260 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.275575866652
Ven = -810.245159918563
Vee = 230.755329346997
Vecp = 0.000000000000000E+000
T = 209.088927679919
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3439 -209.52704424
-0.3817 -209.51937671
-0.4114 -209.51682656
-0.4372 -209.51579207
-0.4560 -209.52103890
-0.4788 -209.52565922
-0.5048 -209.52725912
=========== ===================
* Number of unique alpha determinants 345
* Number of unique beta determinants 345
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.321877 GB ] [ VIRT MEM : 12.784210 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.005027 s ] [ CPU TIME: 1518.530553 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 1.321880 GB ] [ VIRT MEM : 12.784210 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.007189 s ] [ CPU TIME: 1518.810060 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 1.321880 GB ] [ VIRT MEM : 12.784210 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.007980 s ] [ CPU TIME: 1518.910847 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.321880 GB ] [ VIRT MEM : 12.784210 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.008753 s ] [ CPU TIME: 1519.011177 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 1.321880 GB ] [ VIRT MEM : 12.784210 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.010366 s ] [ CPU TIME: 1519.215046 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.321880 GB ] [ VIRT MEM : 12.784210 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.010610 s ] [ CPU TIME: 1519.247633 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) 0.3747351467609406E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -209.1253270250 0.015750 0.145E-01
1 -209.1806002084 0.016369 0.190E-03
2 -209.1812858106 0.017001 0.108E-04
3 -209.1813262557 0.017172 0.578E-06
4 -209.1813283799 0.017219 0.290E-07
5 -209.1813284938 0.017231 0.132E-08
6 -209.1813284993 0.017230 0.572E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.323475 GB ] [ VIRT MEM : 12.785267 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.031879 s ] [ CPU TIME: 1521.958685 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.323475 GB ] [ VIRT MEM : 12.785267 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.032143 s ] [ CPU TIME: 1521.995205 s ] <<<<< ..
* Energy of state 1 -209.1813284993213
* S^2 of state 1 0.1723024932239006E-01
* Saved determinants 1280
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.323956 GB ] [ VIRT MEM : 12.785267 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.177212 s ] [ CPU TIME: 1539.906385 s ] <<<<< ..
* Number of generators 1280
* Number of comb teeth 49
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.324081 GB ] [ VIRT MEM : 12.785267 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.185057 s ] [ CPU TIME: 1540.907846 s ] <<<<< ..
* Number of selectors 1280
* pt2_n_tasks_max 1
* PT2 Energy denominator -209.1813284993213
.. >>>>> [ RES MEM : 1.324196 GB ] [ VIRT MEM : 12.785267 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.187560 s ] [ CPU TIME: 1541.228849 s ] <<<<< ..
* Number of generators 1280
* Number of comb teeth 49
.. >>>>> [ RES MEM : 1.324196 GB ] [ VIRT MEM : 12.785267 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.193878 s ] [ CPU TIME: 1542.031551 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) 0.3322835117578506E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -209.458831 0.302E-03 1.274647 0.330E-02 0.065617 0.350E-04 1.1557
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
6.558776024232364E-002
-------
.. >>>>> [ RES MEM : 1.337803 GB ] [ VIRT MEM : 12.800907 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.665621 s ] [ CPU TIME: 1725.336417 s ] <<<<< ..
* Number of generators 1280
* Number of comb teeth 49
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.337803 GB ] [ VIRT MEM : 12.800907 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.671907 s ] [ CPU TIME: 1726.138571 s ] <<<<< ..
* Number of selectors 1280
* pt2_n_tasks_max 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.5753286209771975
Summary at N_det = 1280
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -209.18132850
# PT2 -0.27742698 0.00006618
# rPT2 -0.26035113 0.00006211
#
# E+PT2 -209.45875548 0.00006618
# E+rPT2 -209.44167963 0.00006211
# ============ =============================
N_det = 1280
N_states = 1
* State 1
< S^2 > = 1.723024932239006E-002
E = -209.181328499321
Variance = 1.27510869684672 +/- 6.367048568170558E-004
PT norm = 0.256101074270148 +/- 2.432640337617531E-005
PT2 = -0.277426981082057 +/- 6.618345324128811E-005
rPT2 = -0.260351133367905 +/- 6.210980991958601E-005
E+PT2 = -209.458755480403 +/- 6.618345324128811E-005
E+rPT2 = -209.441679632689 +/- 6.210980991958601E-005
-----
Energy components
=================
State 1
---------
Vnn = 161.275575866652
Ven = -810.239980334428
Vee = 230.669448190555
Vecp = 0.000000000000000E+000
T = 209.113627777899
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3027 -209.52577314
-0.3439 -209.52633909
-0.3817 -209.52251178
-0.4114 -209.52031441
-0.4372 -209.51905557
-0.4560 -209.52195058
-0.4788 -209.52485326
=========== ===================
* Number of unique alpha determinants 619
* Number of unique beta determinants 619
.. >>>>> [ RES MEM : 1.341793 GB ] [ VIRT MEM : 12.800907 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.750768 s ] [ CPU TIME: 1736.165154 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) 0.6978467106819153E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -209.1813284993 0.017230 0.144E-01
1 -209.2342551640 0.016316 0.251E-03
2 -209.2352077907 0.016856 0.263E-04
3 -209.2352682758 0.016803 0.166E-05
4 -209.2352727648 0.016783 0.695E-07
5 -209.2352730153 0.016780 0.420E-08
6 -209.2352730328 0.016779 0.329E-09
7 -209.2352730342 0.016778 0.237E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.344929 GB ] [ VIRT MEM : 12.802132 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.777752 s ] [ CPU TIME: 1739.614570 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.344929 GB ] [ VIRT MEM : 12.802132 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.778038 s ] [ CPU TIME: 1739.653619 s ] <<<<< ..
* Energy of state 1 -209.2352730342031
* S^2 of state 1 0.1677816147464440E-01
* Saved determinants 2560
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.344986 GB ] [ VIRT MEM : 12.802132 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.007112 s ] [ CPU TIME: 1768.036039 s ] <<<<< ..
* Number of generators 2560
* Number of comb teeth 63
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.344986 GB ] [ VIRT MEM : 12.802132 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.012864 s ] [ CPU TIME: 1768.768940 s ] <<<<< ..
* Number of selectors 2560
* pt2_n_tasks_max 1
* PT2 Energy denominator -209.2352730342031
.. >>>>> [ RES MEM : 1.345047 GB ] [ VIRT MEM : 12.802132 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.014759 s ] [ CPU TIME: 1769.013983 s ] <<<<< ..
* Number of generators 2560
* Number of comb teeth 63
.. >>>>> [ RES MEM : 1.345047 GB ] [ VIRT MEM : 12.802132 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.019783 s ] [ CPU TIME: 1769.654462 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) 0.5778240114450454E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -209.468596 0.419E-03 1.138842 0.233E-02 0.052321 0.886E-04 2.1573
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
5.231327850444308E-002
-------
.. >>>>> [ RES MEM : 1.402843 GB ] [ VIRT MEM : 12.860794 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.494361 s ] [ CPU TIME: 2081.999481 s ] <<<<< ..
* Number of generators 2560
* Number of comb teeth 63
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.402843 GB ] [ VIRT MEM : 12.860794 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.500243 s ] [ CPU TIME: 2082.755061 s ] <<<<< ..
* Number of selectors 2560
* pt2_n_tasks_max 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.6471326113108190
Summary at N_det = 2560
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -209.23527303
# PT2 -0.23334203 0.00005277
# rPT2 -0.22174198 0.00005014
#
# E+PT2 -209.46861506 0.00005277
# E+rPT2 -209.45701501 0.00005014
# ============ =============================
N_det = 2560
N_states = 1
* State 1
< S^2 > = 1.677816147464440E-002
E = -209.235273034203
Variance = 1.13958927888333 +/- 5.595087457792456E-004
PT norm = 0.228720962101079 +/- 1.537713840173243E-005
PT2 = -0.233342030596600 +/- 5.276537150784298E-005
rPT2 = -0.221741980608881 +/- 5.014226522241893E-005
E+PT2 = -209.468615064800 +/- 5.276537150784298E-005
E+rPT2 = -209.457015014812 +/- 5.014226522241893E-005
-----
Energy components
=================
State 1
---------
Vnn = 161.275575866652
Ven = -810.251926310041
Vee = 230.599810369795
Vecp = 0.000000000000000E+000
T = 209.141267039391
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2604 -209.54508993
-0.3027 -209.53583813
-0.3439 -209.53264936
-0.3817 -209.52865199
-0.4114 -209.52606752
-0.4372 -209.52437237
-0.4560 -209.52575688
=========== ===================
* Number of unique alpha determinants 1092
* Number of unique beta determinants 1092
.. >>>>> [ RES MEM : 1.403584 GB ] [ VIRT MEM : 12.860794 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.575565 s ] [ CPU TIME: 2092.338116 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) 0.1304702833294868E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -209.2352730342 0.016778 0.141E-01
1 -209.2912567279 0.014775 0.326E-03
2 -209.2924057189 0.015243 0.416E-04
3 -209.2924869788 0.015169 0.146E-05
4 -209.2924925903 0.015188 0.121E-06
5 -209.2924930663 0.015204 0.106E-07
6 -209.2924931068 0.015209 0.851E-09
7 -209.2924931100 0.015209 0.645E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.407475 GB ] [ VIRT MEM : 12.860794 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.620460 s ] [ CPU TIME: 2098.077889 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.406178 GB ] [ VIRT MEM : 12.856884 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.621008 s ] [ CPU TIME: 2098.151239 s ] <<<<< ..
* Energy of state 1 -209.2924931100197
* S^2 of state 1 0.1520926288463708E-01
* Saved determinants 5120
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.406265 GB ] [ VIRT MEM : 12.856884 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.861083 s ] [ CPU TIME: 2126.941633 s ] <<<<< ..
* Number of generators 5120
* Number of comb teeth 78
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.406357 GB ] [ VIRT MEM : 12.856884 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.867695 s ] [ CPU TIME: 2127.787284 s ] <<<<< ..
* Number of selectors 5120
* pt2_n_tasks_max 1
* PT2 Energy denominator -209.2924931100197
.. >>>>> [ RES MEM : 1.406475 GB ] [ VIRT MEM : 12.856884 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.871639 s ] [ CPU TIME: 2128.292211 s ] <<<<< ..
* Number of generators 5120
* Number of comb teeth 78
.. >>>>> [ RES MEM : 1.406475 GB ] [ VIRT MEM : 12.856884 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.875214 s ] [ CPU TIME: 2128.748263 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) 0.1068901136517525
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -209.481083 0.135E-03 0.995641 0.149E-02 0.039496 0.474E-04 3.8382
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
3.958559245152624E-002
-------
.. >>>>> [ RES MEM : 1.515015 GB ] [ VIRT MEM : 12.958691 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.025605 s ] [ CPU TIME: 2656.659942 s ] <<<<< ..
* Number of generators 5120
* Number of comb teeth 78
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.515015 GB ] [ VIRT MEM : 12.958691 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.029508 s ] [ CPU TIME: 2657.165928 s ] <<<<< ..
* Number of selectors 5120
* pt2_n_tasks_max 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.7183579213950058
Summary at N_det = 5120
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -209.29249311
# PT2 -0.18906933 0.00008629
# rPT2 -0.18186990 0.00008301
#
# E+PT2 -209.48156244 0.00008629
# E+rPT2 -209.47436301 0.00008301
# ============ =============================
N_det = 5120
N_states = 1
* State 1
< S^2 > = 1.520926288463708E-002
E = -209.292493110020
Variance = 0.997603046328081 +/- 6.904322144703424E-004
PT norm = 0.198961283800458 +/- 2.946808477502828E-005
PT2 = -0.189069325223722 +/- 8.629216348978351E-005
rPT2 = -0.181869897578961 +/- 8.300630954906884E-005
E+PT2 = -209.481562435243 +/- 8.629216348978351E-005
E+rPT2 = -209.474363007599 +/- 8.300630954906884E-005
-----
Energy components
=================
State 1
---------
Vnn = 161.275575866652
Ven = -810.269490575336
Vee = 230.529368087431
Vecp = 0.000000000000000E+000
T = 209.172053511233
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2217 -209.55349300
-0.2604 -209.54987712
-0.3027 -209.54320982
-0.3439 -209.53925209
-0.3817 -209.53525173
-0.4114 -209.53245459
-0.4372 -209.53047434
=========== ===================
* Number of unique alpha determinants 2026
* Number of unique beta determinants 2026
.. >>>>> [ RES MEM : 1.517998 GB ] [ VIRT MEM : 12.958691 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.127294 s ] [ CPU TIME: 2669.624998 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) 0.2512116357684135E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -209.2924931100 0.015209 0.119E-01
1 -209.3411456656 0.011353 0.302E-03
2 -209.3422328999 0.011643 0.390E-04
3 -209.3423124948 0.011606 0.185E-05
4 -209.3423196453 0.011604 0.189E-06
5 -209.3423204141 0.011608 0.196E-07
6 -209.3423204890 0.011609 0.171E-08
7 -209.3423204956 0.011609 0.175E-09
8 -209.3423204962 0.011609 0.178E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.527058 GB ] [ VIRT MEM : 12.970932 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.220975 s ] [ CPU TIME: 2681.594850 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.524044 GB ] [ VIRT MEM : 12.966038 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.221800 s ] [ CPU TIME: 2681.706814 s ] <<<<< ..
* Energy of state 1 -209.3423204962093
* S^2 of state 1 0.1160867854397814E-01
* Saved determinants 10240
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.523190 GB ] [ VIRT MEM : 12.963585 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.561059 s ] [ CPU TIME: 2721.347371 s ] <<<<< ..
* Number of generators 10240
* Number of comb teeth 91
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.523190 GB ] [ VIRT MEM : 12.963585 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.566077 s ] [ CPU TIME: 2721.990557 s ] <<<<< ..
* Number of selectors 10240
* pt2_n_tasks_max 2
* PT2 Energy denominator -209.3423204962093
.. >>>>> [ RES MEM : 1.519341 GB ] [ VIRT MEM : 12.962090 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.579148 s ] [ CPU TIME: 2723.664014 s ] <<<<< ..
* Number of generators 10240
* Number of comb teeth 91
.. >>>>> [ RES MEM : 1.519341 GB ] [ VIRT MEM : 12.962090 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.581382 s ] [ CPU TIME: 2723.950092 s ] <<<<< ..
* Number of selectors 10240
* pt2_n_tasks_max 2
* Number of tasks 10545
* Number of fragmented tasks 305
* Number of threads for PT2 128
* Memory (Gb) 0.2051713496446609
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -209.494361 0.925E-04 0.876607 0.614E-03 0.029259 0.153E-04 3.7825
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
2.930132221750533E-002
-------
.. >>>>> [ RES MEM : 1.747967 GB ] [ VIRT MEM : 13.185745 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.959148 s ] [ CPU TIME: 3277.340473 s ] <<<<< ..
* Number of generators 10240
* Number of comb teeth 91
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.747967 GB ] [ VIRT MEM : 13.185745 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.961360 s ] [ CPU TIME: 3277.626594 s ] <<<<< ..
* Number of selectors 10240
* pt2_n_tasks_max 2
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.7765056420462296
Summary at N_det = 10240
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -209.34232050
# PT2 -0.15218749 0.00010185
# rPT2 -0.14785514 0.00009895
#
# E+PT2 -209.49450798 0.00010185
# E+rPT2 -209.49017563 0.00009895
# ============ =============================
N_det = 10240
N_states = 1
* State 1
< S^2 > = 1.160867854397814E-002
E = -209.342320496209
Variance = 0.876571639719644 +/- 9.662388489887146E-004
PT norm = 0.171176289881237 +/- 5.323626148488255E-005
PT2 = -0.152187488778433 +/- 1.018538997662455E-004
rPT2 = -0.147855137745829 +/- 9.895440486447020E-005
E+PT2 = -209.494507984988 +/- 1.018538997662455E-004
E+rPT2 = -209.490175633955 +/- 9.895440486447020E-005
-----
Energy components
=================
State 1
---------
Vnn = 161.275575866652
Ven = -810.299529660221
Vee = 230.480695881338
Vecp = 0.000000000000000E+000
T = 209.200937416022
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1819 -209.55890986
-0.2217 -209.55627946
-0.2604 -209.55331034
-0.3027 -209.54822494
-0.3439 -209.54448150
-0.3817 -209.54078209
-0.4114 -209.53804014
=========== ===================
* Number of unique alpha determinants 3883
* Number of unique beta determinants 3883
.. >>>>> [ RES MEM : 1.749207 GB ] [ VIRT MEM : 13.181835 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.124119 s ] [ CPU TIME: 3298.329842 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) 0.4921169579029083E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -209.3423204962 0.011609 0.932E-02
1 -209.3820321339 0.007454 0.295E-03
2 -209.3830572054 0.007548 0.486E-04
3 -209.3831454315 0.007466 0.224E-05
4 -209.3831543457 0.007427 0.230E-06
5 -209.3831553450 0.007414 0.299E-07
6 -209.3831554674 0.007410 0.362E-08
7 -209.3831554824 0.007408 0.438E-09
8 -209.3831554843 0.007408 0.490E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.765190 GB ] [ VIRT MEM : 13.208221 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.335435 s ] [ CPU TIME: 3325.371015 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.756031 GB ] [ VIRT MEM : 13.192581 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.337147 s ] [ CPU TIME: 3325.594310 s ] <<<<< ..
* Energy of state 1 -209.3831554842565
* S^2 of state 1 0.7408053824554163E-02
* Saved determinants 20480
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.757050 GB ] [ VIRT MEM : 13.192581 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.734426 s ] [ CPU TIME: 3371.102922 s ] <<<<< ..
* Number of generators 20480
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.757050 GB ] [ VIRT MEM : 13.192581 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.740763 s ] [ CPU TIME: 3371.916228 s ] <<<<< ..
* Number of selectors 20480
* pt2_n_tasks_max 3
* PT2 Energy denominator -209.3831554842565
.. >>>>> [ RES MEM : 1.748623 GB ] [ VIRT MEM : 13.185570 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.746158 s ] [ CPU TIME: 3372.606989 s ] <<<<< ..
* Number of generators 20480
* Number of comb teeth 100
.. >>>>> [ RES MEM : 1.744923 GB ] [ VIRT MEM : 13.181835 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.747803 s ] [ CPU TIME: 3372.818344 s ] <<<<< ..
* Number of selectors 20480
* pt2_n_tasks_max 3
* Number of tasks 21216
* Number of fragmented tasks 368
* Number of threads for PT2 128
* Memory (Gb) 0.4016669973731041
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -209.506258 0.331E-03 0.774126 0.234E-02 0.021611 0.101E-03 5.1199
20 -209.506863 0.219E-03 0.777810 0.149E-02 0.021708 0.354E-04 6.1620
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
2.166374300145825E-002
-------
.. >>>>> [ RES MEM : 2.143627 GB ] [ VIRT MEM : 13.566776 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35.716019 s ] [ CPU TIME: 4259.008251 s ] <<<<< ..
* Number of generators 20480
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.143627 GB ] [ VIRT MEM : 13.566776 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35.718038 s ] [ CPU TIME: 4259.269802 s ] <<<<< ..
* Number of selectors 20480
* pt2_n_tasks_max 3
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8210980139978018
Summary at N_det = 20480
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -209.38315548
# PT2 -0.12344163 0.00023456
# rPT2 -0.12082412 0.00022958
#
# E+PT2 -209.50659711 0.00023456
# E+rPT2 -209.50397961 0.00022958
# ============ =============================
N_det = 20480
N_states = 1
* State 1
< S^2 > = 7.408053824554163E-003
E = -209.383155484256
Variance = 0.776289116388598 +/- 1.757973913186753E-003
PT norm = 0.147186082906837 +/- 1.159524004930662E-004
PT2 = -0.123441627536449 +/- 2.345550243672939E-004
rPT2 = -0.120824124749500 +/- 2.295814312429398E-004
E+PT2 = -209.506597111793 +/- 2.345550243672939E-004
E+rPT2 = -209.503979609006 +/- 2.295814312429398E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.275575866652
Ven = -810.262007684544
Vee = 230.402466185286
Vecp = 0.000000000000000E+000
T = 209.200810148350
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1479 -209.56568108
-0.1819 -209.56223913
-0.2217 -209.55936189
-0.2604 -209.55656495
-0.3027 -209.55231544
-0.3439 -209.54886568
-0.3817 -209.54547693
=========== ===================
* Number of unique alpha determinants 7519
* Number of unique beta determinants 7520
.. >>>>> [ RES MEM : 2.146763 GB ] [ VIRT MEM : 13.566776 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35.887097 s ] [ CPU TIME: 4280.813164 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) 0.9698859229683876E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -209.3831554843 0.007408 0.646E-02
1 -209.4123239915 0.004839 0.259E-03
2 -209.4130457470 0.004919 0.518E-04
3 -209.4131213649 0.004908 0.224E-05
4 -209.4131297062 0.004899 0.254E-06
5 -209.4131308055 0.004896 0.380E-07
6 -209.4131309755 0.004895 0.596E-08
7 -209.4131310020 0.004893 0.895E-09
8 -209.4131310058 0.004893 0.126E-09
9 -209.4131310063 0.004892 0.159E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.179401 GB ] [ VIRT MEM : 13.620499 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.523006 s ] [ CPU TIME: 4362.194673 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.159245 GB ] [ VIRT MEM : 13.588264 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.526269 s ] [ CPU TIME: 4362.619834 s ] <<<<< ..
* Energy of state 1 -209.4131310063408
* S^2 of state 1 0.4892445681053111E-02
* Saved determinants 40960
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.139854 GB ] [ VIRT MEM : 13.567657 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.849857 s ] [ CPU TIME: 4394.962930 s ] <<<<< ..
* Number of generators 40960
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.139854 GB ] [ VIRT MEM : 13.567657 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.858975 s ] [ CPU TIME: 4396.135077 s ] <<<<< ..
* Number of selectors 40960
* pt2_n_tasks_max 5
* PT2 Energy denominator -209.4131310063408
.. >>>>> [ RES MEM : 2.140686 GB ] [ VIRT MEM : 13.567657 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.866732 s ] [ CPU TIME: 4397.127883 s ] <<<<< ..
* Number of generators 40960
* Number of comb teeth 100
.. >>>>> [ RES MEM : 2.140686 GB ] [ VIRT MEM : 13.567657 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.868030 s ] [ CPU TIME: 4397.297109 s ] <<<<< ..
* Number of selectors 40960
* pt2_n_tasks_max 5
* Number of tasks 47076
* Number of fragmented tasks 5105
* Number of threads for PT2 128
* Memory (Gb) 0.7946577563881874
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -209.516559 0.928E-03 0.702849 0.842E-02 0.016559 0.115E-03 6.7375
18 -209.516449 0.230E-03 0.698983 0.225E-02 0.016594 0.286E-04 7.8504
22 -209.516672 0.234E-03 0.701628 0.233E-02 0.016609 0.266E-04 8.9655
27 -209.516765 0.183E-03 0.702533 0.175E-02 0.016619 0.222E-04 10.2628
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.662323754749506E-002
-------
.. >>>>> [ RES MEM : 2.865562 GB ] [ VIRT MEM : 14.277515 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47.784891 s ] [ CPU TIME: 5786.948676 s ] <<<<< ..
* Number of generators 40960
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.865562 GB ] [ VIRT MEM : 14.277515 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47.786268 s ] [ CPU TIME: 5787.130772 s ] <<<<< ..
* Number of selectors 40960
* pt2_n_tasks_max 5
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8514333751110793
Summary at N_det = 40960
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -209.41313101
# PT2 -0.10368770 0.00017872
# rPT2 -0.10199226 0.00017580
#
# E+PT2 -209.51681871 0.00017872
# E+rPT2 -209.51512327 0.00017580
# ============ =============================
N_det = 40960
N_states = 1
* State 1
< S^2 > = 4.892445681053111E-003
E = -209.413131006341
Variance = 0.703118716869993 +/- 1.727852944321950E-003
PT norm = 0.128931134903463 +/- 8.138141409636279E-005
PT2 = -0.103687703593910 +/- 1.787239797497560E-004
rPT2 = -0.101992261994764 +/- 1.758015881880786E-004
E+PT2 = -209.516818709935 +/- 1.787239797497560E-004
E+rPT2 = -209.515123268336 +/- 1.758015881880786E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.275575866652
Ven = -810.268752587175
Vee = 230.364123309961
Vecp = 0.000000000000000E+000
T = 209.215922404221
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1208 -209.57547667
-0.1479 -209.57001729
-0.1819 -209.56595728
-0.2217 -209.56271854
-0.2604 -209.55986847
-0.3027 -209.55602132
-0.3439 -209.55276897
=========== ===================
* Number of unique alpha determinants 14256
* Number of unique beta determinants 14257
.. >>>>> [ RES MEM : 2.871246 GB ] [ VIRT MEM : 14.277515 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48.232533 s ] [ CPU TIME: 5843.970151 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) 0.1897237077355385
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -209.4131310063 0.004892 0.435E-02
1 -209.4346331306 0.003454 0.243E-03
2 -209.4352096712 0.003559 0.458E-04
3 -209.4352799074 0.003574 0.223E-05
4 -209.4352881585 0.003571 0.235E-06
5 -209.4352891468 0.003572 0.276E-07
6 -209.4352892652 0.003573 0.375E-08
7 -209.4352892825 0.003572 0.618E-09
8 -209.4352892853 0.003572 0.110E-09
9 -209.4352892858 0.003572 0.183E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.967205 GB ] [ VIRT MEM : 14.384949 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49.867346 s ] [ CPU TIME: 6052.446823 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.926899 GB ] [ VIRT MEM : 14.320488 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49.872928 s ] [ CPU TIME: 6053.161787 s ] <<<<< ..
* Energy of state 1 -209.4352892857749
* S^2 of state 1 0.3572004337585993E-02
* Saved determinants 81920
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.887104 GB ] [ VIRT MEM : 14.277515 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50.531707 s ] [ CPU TIME: 6116.216279 s ] <<<<< ..
* Number of generators 81916
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.887104 GB ] [ VIRT MEM : 14.277515 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50.547624 s ] [ CPU TIME: 6118.254076 s ] <<<<< ..
* Number of selectors 81916
* pt2_n_tasks_max 9
* PT2 Energy denominator -209.4352892857749
.. >>>>> [ RES MEM : 2.900986 GB ] [ VIRT MEM : 14.291031 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50.567232 s ] [ CPU TIME: 6120.764763 s ] <<<<< ..
* Number of generators 81916
* Number of comb teeth 100
.. >>>>> [ RES MEM : 2.900986 GB ] [ VIRT MEM : 14.291031 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50.568795 s ] [ CPU TIME: 6120.968146 s ] <<<<< ..
* Number of selectors 81916
* pt2_n_tasks_max 9
* Number of tasks 96392
* Number of fragmented tasks 6194
* Number of threads for PT2 128
* Memory (Gb) 1.580639136284590
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -209.523249 0.146E-02 0.625122 0.158E-01 0.013210 0.120E-03 7.2649
4 -209.523678 0.111E-02 0.628385 0.113E-01 0.013266 0.107E-03 8.9775
5 -209.523859 0.799E-03 0.629928 0.826E-02 0.013290 0.767E-04 10.4848
6 -209.524174 0.613E-03 0.633524 0.684E-02 0.013308 0.550E-04 11.7957
7 -209.524144 0.514E-03 0.633799 0.573E-02 0.013297 0.476E-04 12.8176
8 -209.523902 0.509E-03 0.630915 0.577E-02 0.013282 0.438E-04 14.3329
9 -209.524290 0.722E-03 0.634621 0.668E-02 0.013320 0.822E-04 15.6007
12 -209.524570 0.559E-03 0.637368 0.532E-02 0.013350 0.612E-04 17.3388
14 -209.524552 0.472E-03 0.637874 0.438E-02 0.013335 0.525E-04 19.0383
17 -209.524850 0.390E-03 0.640422 0.361E-02 0.013369 0.442E-04 20.4303
19 -209.524743 0.295E-03 0.639925 0.287E-02 0.013352 0.322E-04 22.2364
21 -209.524719 0.240E-03 0.639812 0.221E-02 0.013349 0.299E-04 23.4084
23 -209.524637 0.228E-03 0.639325 0.210E-02 0.013336 0.287E-04 24.6905
26 -209.524560 0.218E-03 0.638711 0.201E-02 0.013328 0.270E-04 26.0178
27 -209.524588 0.212E-03 0.639206 0.199E-02 0.013327 0.259E-04 27.0414
29 -209.524616 0.217E-03 0.639358 0.204E-02 0.013332 0.260E-04 28.7601
31 -209.524633 0.196E-03 0.639800 0.178E-02 0.013330 0.245E-04 29.9684
33 -209.524722 0.180E-03 0.640437 0.165E-02 0.013342 0.223E-04 31.3112
35 -209.524845 0.186E-03 0.641579 0.168E-02 0.013355 0.231E-04 32.4960
38 -209.524939 0.184E-03 0.642145 0.166E-02 0.013369 0.227E-04 33.7178
41 -209.524949 0.194E-03 0.641932 0.176E-02 0.013376 0.237E-04 35.2012
43 -209.525009 0.170E-03 0.642403 0.157E-02 0.013383 0.208E-04 36.7494
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.337780307589318E-002
-------
.. >>>>> [ RES MEM : 4.265945 GB ] [ VIRT MEM : 15.646751 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 88.305514 s ] [ CPU TIME: 10935.538960 s ] <<<<< ..
* Number of generators 81916
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.265945 GB ] [ VIRT MEM : 15.646751 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 88.307665 s ] [ CPU TIME: 10935.818156 s ] <<<<< ..
* Number of selectors 81916
* pt2_n_tasks_max 9
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8727190956736729
Summary at N_det = 81920
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -209.43528929
# PT2 -0.08966356 0.00016505
# rPT2 -0.08847989 0.00016287
#
# E+PT2 -209.52495284 0.00016505
# E+rPT2 -209.52376918 0.00016287
# ============ =============================
N_det = 81920
N_states = 1
* State 1
< S^2 > = 3.572004337585993E-003
E = -209.435289285775
Variance = 0.641839896160384 +/- 1.535657651502983E-003
PT norm = 0.115662453181200 +/- 8.661252008297674E-005
PT2 = -8.966355795423045E-002 +/- 1.650450716239730E-004
rPT2 = -8.847989139102491E-002 +/- 1.628662786208793E-004
E+PT2 = -209.524952843729 +/- 1.650450716239730E-004
E+rPT2 = -209.523769177166 +/- 1.628662786208793E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.275575866652
Ven = -810.279673057763
Vee = 230.327208835164
Vecp = 0.000000000000000E+000
T = 209.241599070172
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1020 -209.58038316
-0.1208 -209.57764682
-0.1479 -209.57298655
-0.1819 -209.56893576
-0.2217 -209.56559497
-0.2604 -209.56274198
-0.3027 -209.55916584
=========== ===================
* Number of unique alpha determinants 25732
* Number of unique beta determinants 25735
.. >>>>> [ RES MEM : 4.140205 GB ] [ VIRT MEM : 15.516964 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 89.104030 s ] [ CPU TIME: 11037.664749 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) 0.3647170662879944
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -209.4352892858 0.003572 0.300E-02
1 -209.4518387601 0.002668 0.219E-03
2 -209.4523079520 0.002746 0.336E-04
3 -209.4523739516 0.002760 0.306E-05
4 -209.4523845473 0.002757 0.347E-06
5 -209.4523862159 0.002759 0.551E-07
6 -209.4523864809 0.002759 0.973E-08
7 -209.4523865279 0.002759 0.167E-08
8 -209.4523865355 0.002759 0.274E-09
9 -209.4523865367 0.002759 0.448E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.283752 GB ] [ VIRT MEM : 15.724934 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 95.603062 s ] [ CPU TIME: 11869.966371 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.125027 GB ] [ VIRT MEM : 15.510078 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 95.621725 s ] [ CPU TIME: 11872.374482 s ] <<<<< ..
* Energy of state 1 -209.4523865367154
* S^2 of state 1 0.2759117149240238E-02
* Saved determinants 163840
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 4.118214 GB ] [ VIRT MEM : 15.510078 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 96.598032 s ] [ CPU TIME: 11939.102646 s ] <<<<< ..
* Number of generators 163836
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.118641 GB ] [ VIRT MEM : 15.510078 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 96.636215 s ] [ CPU TIME: 11943.992204 s ] <<<<< ..
* Number of selectors 163836
* pt2_n_tasks_max 17
* PT2 Energy denominator -209.4523865367154
.. >>>>> [ RES MEM : 4.127953 GB ] [ VIRT MEM : 15.518822 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 96.670714 s ] [ CPU TIME: 11948.404935 s ] <<<<< ..
* Number of generators 163836
* Number of comb teeth 100
.. >>>>> [ RES MEM : 4.128166 GB ] [ VIRT MEM : 15.518822 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 96.673430 s ] [ CPU TIME: 11948.753399 s ] <<<<< ..
* Number of selectors 163836
* pt2_n_tasks_max 17
* Number of tasks 190139
* Number of fragmented tasks 7173
* Number of threads for PT2 128
* Memory (Gb) 3.152602172344923
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -209.531265 0.173E-02 0.587087 0.177E-01 0.011166 0.158E-03 18.1882
4 -209.531357 0.952E-03 0.586290 0.107E-01 0.011200 0.794E-04 22.1042
5 -209.531995 0.101E-02 0.592839 0.106E-01 0.011265 0.956E-04 25.7742
6 -209.531335 0.971E-03 0.587095 0.968E-02 0.011184 0.102E-03 29.2279
7 -209.531203 0.817E-03 0.585105 0.826E-02 0.011182 0.855E-04 31.9831
8 -209.531274 0.729E-03 0.586259 0.731E-02 0.011178 0.735E-04 35.7508
9 -209.531267 0.656E-03 0.585907 0.663E-02 0.011183 0.653E-04 38.6634
11 -209.531545 0.534E-03 0.588513 0.527E-02 0.011217 0.557E-04 40.9817
12 -209.531431 0.500E-03 0.587393 0.494E-02 0.011205 0.522E-04 42.8707
13 -209.531849 0.570E-03 0.591431 0.569E-02 0.011249 0.585E-04 44.4541
14 -209.531794 0.478E-03 0.591031 0.479E-02 0.011240 0.496E-04 46.4910
15 -209.531813 0.445E-03 0.591606 0.449E-02 0.011240 0.461E-04 48.1912
17 -209.531900 0.367E-03 0.592161 0.378E-02 0.011252 0.390E-04 49.4654
18 -209.532072 0.363E-03 0.593761 0.367E-02 0.011271 0.391E-04 51.4370
19 -209.531990 0.353E-03 0.592856 0.359E-02 0.011263 0.377E-04 53.9163
20 -209.531946 0.342E-03 0.592901 0.345E-02 0.011251 0.372E-04 56.1840
22 -209.531920 0.315E-03 0.592610 0.313E-02 0.011249 0.352E-04 57.7221
23 -209.531845 0.311E-03 0.591733 0.312E-02 0.011243 0.341E-04 58.7932
24 -209.531891 0.301E-03 0.592089 0.301E-02 0.011249 0.332E-04 60.2418
25 -209.531884 0.289E-03 0.592088 0.289E-02 0.011247 0.319E-04 61.3067
27 -209.532050 0.293E-03 0.593816 0.297E-02 0.011261 0.312E-04 64.2757
28 -209.532091 0.287E-03 0.594407 0.293E-02 0.011264 0.304E-04 66.0776
29 -209.532045 0.281E-03 0.593839 0.290E-02 0.011260 0.296E-04 67.8972
30 -209.532068 0.272E-03 0.594053 0.280E-02 0.011263 0.287E-04 69.8075
32 -209.532109 0.258E-03 0.594386 0.264E-02 0.011268 0.270E-04 72.0380
33 -209.532128 0.251E-03 0.594598 0.257E-02 0.011269 0.262E-04 73.1458
34 -209.532040 0.255E-03 0.593726 0.264E-02 0.011260 0.258E-04 74.7747
36 -209.531982 0.245E-03 0.593094 0.254E-02 0.011255 0.246E-04 76.8059
38 -209.532007 0.237E-03 0.593505 0.250E-02 0.011255 0.236E-04 78.1573
40 -209.531988 0.230E-03 0.593085 0.242E-02 0.011256 0.228E-04 79.6606
41 -209.531960 0.225E-03 0.592614 0.232E-02 0.011257 0.235E-04 80.9366
42 -209.532011 0.225E-03 0.593097 0.231E-02 0.011262 0.236E-04 82.3701
43 -209.532055 0.227E-03 0.593506 0.233E-02 0.011266 0.235E-04 83.8351
45 -209.531998 0.223E-03 0.592926 0.228E-02 0.011261 0.232E-04 85.2509
47 -209.531978 0.216E-03 0.592740 0.221E-02 0.011258 0.223E-04 87.0086
49 -209.531942 0.212E-03 0.592550 0.217E-02 0.011252 0.215E-04 88.0774
50 -209.531908 0.210E-03 0.592237 0.215E-02 0.011248 0.213E-04 89.4653
52 -209.531895 0.198E-03 0.592156 0.206E-02 0.011246 0.199E-04 90.9301
54 -209.531859 0.181E-03 0.591806 0.192E-02 0.011243 0.181E-04 92.3731
56 -209.531811 0.179E-03 0.591365 0.188E-02 0.011237 0.180E-04 93.6026
58 -209.531852 0.173E-03 0.591744 0.180E-02 0.011242 0.177E-04 94.9081
61 -209.531854 0.170E-03 0.591960 0.178E-02 0.011239 0.169E-04 96.0494
63 -209.531881 0.167E-03 0.592176 0.174E-02 0.011242 0.167E-04 97.6822
67 -209.531933 0.168E-03 0.592645 0.176E-02 0.011248 0.167E-04 98.7862
69 -209.531884 0.168E-03 0.592163 0.174E-02 0.011243 0.170E-04 100.1392
71 -209.531860 0.165E-03 0.591953 0.170E-02 0.011240 0.168E-04 101.2337
74 -209.531809 0.151E-03 0.591359 0.158E-02 0.011237 0.150E-04 102.9313
76 -209.531767 0.150E-03 0.590961 0.157E-02 0.011232 0.150E-04 103.9918
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.123246156323502E-002
-------
.. >>>>> [ RES MEM : 4.194565 GB ] [ VIRT MEM : 15.543587 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 201.514097 s ] [ CPU TIME: 25327.997930 s ] <<<<< ..
* Number of generators 163836
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.194565 GB ] [ VIRT MEM : 15.543587 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 201.523101 s ] [ CPU TIME: 25329.149776 s ] <<<<< ..
* Number of selectors 163836
* pt2_n_tasks_max 17
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8882214020969462
Summary at N_det = 163840
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -209.45238654
# PT2 -0.07938057 0.00014960
# rPT2 -0.07849883 0.00014793
#
# E+PT2 -209.53176710 0.00014960
# E+rPT2 -209.53088537 0.00014793
# ============ =============================
N_det = 163840
N_states = 1
* State 1
< S^2 > = 2.759117149240238E-003
E = -209.452386536715
Variance = 0.590960760202406 +/- 1.566686713027215E-003
PT norm = 0.105983307946275 +/- 7.071738901497619E-005
PT2 = -7.938056652094190E-002 +/- 1.495963505886896E-004
rPT2 = -7.849883141432167E-002 +/- 1.479346799819232E-004
E+PT2 = -209.531767103236 +/- 1.495963505886896E-004
E+rPT2 = -209.530885368130 +/- 1.479346799819232E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.275575866652
Ven = -810.264686623382
Vee = 230.280376173822
Vecp = 0.000000000000000E+000
T = 209.256348046192
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0885 -209.58685264
-0.1020 -209.58325219
-0.1208 -209.58008083
-0.1479 -209.57563891
-0.1819 -209.57159010
-0.2217 -209.56818847
-0.2604 -209.56533166
=========== ===================
* Number of unique alpha determinants 44151
* Number of unique beta determinants 44148
.. >>>>> [ RES MEM : 4.255161 GB ] [ VIRT MEM : 15.605263 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 203.534174 s ] [ CPU TIME: 25586.050219 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) 0.6908736228942871
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -209.4523865367 0.002759 0.222E-02
1 -209.4658926371 0.002374 0.234E-03
2 -209.4662675483 0.002457 0.305E-04
3 -209.4663308209 0.002487 0.274E-05
4 -209.4663423473 0.002492 0.407E-06
5 -209.4663445755 0.002496 0.819E-07
6 -209.4663449954 0.002498 0.152E-07
7 -209.4663450705 0.002498 0.250E-08
8 -209.4663450820 0.002498 0.397E-09
9 -209.4663450839 0.002498 0.635E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.131496 GB ] [ VIRT MEM : 15.595715 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 218.232373 s ] [ CPU TIME: 27467.376545 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.814186 GB ] [ VIRT MEM : 15.166016 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 218.261610 s ] [ CPU TIME: 27471.117847 s ] <<<<< ..
* Energy of state 1 -209.4663450838505
* S^2 of state 1 0.2498241432058046E-02
* Saved determinants 327680
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 3.757034 GB ] [ VIRT MEM : 15.114620 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 220.319084 s ] [ CPU TIME: 27560.794638 s ] <<<<< ..
* Number of generators 327676
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.686478 GB ] [ VIRT MEM : 15.033520 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 220.447163 s ] [ CPU TIME: 27577.188993 s ] <<<<< ..
* Number of selectors 327676
* pt2_n_tasks_max 33
* PT2 Energy denominator -209.4663450838505
.. >>>>> [ RES MEM : 3.707649 GB ] [ VIRT MEM : 15.055969 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 220.554499 s ] [ CPU TIME: 27590.924923 s ] <<<<< ..
* Number of generators 327676
* Number of comb teeth 100
.. >>>>> [ RES MEM : 3.707649 GB ] [ VIRT MEM : 15.055969 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 220.566143 s ] [ CPU TIME: 27592.416346 s ] <<<<< ..
* Number of selectors 327676
* pt2_n_tasks_max 33
* Number of tasks 369968
* Number of fragmented tasks 7920
* Number of threads for PT2 128
* Memory (Gb) 6.296528244465589
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -209.536873 0.171E-02 0.538018 0.170E-01 0.009648 0.193E-03 42.6962
4 -209.537651 0.147E-02 0.544256 0.135E-01 0.009749 0.176E-03 52.5404
5 -209.537415 0.117E-02 0.542576 0.106E-01 0.009715 0.143E-03 59.3332
6 -209.537460 0.942E-03 0.543328 0.856E-02 0.009708 0.115E-03 66.8248
7 -209.537462 0.726E-03 0.542917 0.664E-02 0.009715 0.893E-04 72.0092
8 -209.537070 0.737E-03 0.539099 0.700E-02 0.009677 0.830E-04 80.0296
9 -209.536726 0.729E-03 0.536562 0.660E-02 0.009630 0.874E-04 87.4820
10 -209.536660 0.653E-03 0.536837 0.586E-02 0.009611 0.806E-04 89.0465
11 -209.537133 0.738E-03 0.540762 0.645E-02 0.009671 0.920E-04 91.3682
12 -209.537041 0.678E-03 0.539135 0.611E-02 0.009671 0.838E-04 95.9645
13 -209.536820 0.622E-03 0.537411 0.568E-02 0.009640 0.746E-04 98.4792
14 -209.536815 0.593E-03 0.537591 0.538E-02 0.009636 0.713E-04 101.7605
15 -209.537025 0.591E-03 0.539958 0.555E-02 0.009652 0.684E-04 104.8947
17 -209.536677 0.534E-03 0.537138 0.496E-02 0.009606 0.633E-04 106.8375
18 -209.536688 0.503E-03 0.537156 0.468E-02 0.009610 0.598E-04 109.6798
19 -209.536706 0.476E-03 0.537775 0.446E-02 0.009607 0.566E-04 115.0681
20 -209.536731 0.452E-03 0.537804 0.420E-02 0.009613 0.543E-04 120.0573
22 -209.536877 0.435E-03 0.539260 0.403E-02 0.009630 0.520E-04 122.9672
23 -209.536786 0.425E-03 0.538620 0.390E-02 0.009617 0.513E-04 124.7460
24 -209.536927 0.431E-03 0.539904 0.395E-02 0.009634 0.520E-04 127.7328
25 -209.537062 0.439E-03 0.541515 0.420E-02 0.009646 0.507E-04 129.0422
26 -209.537072 0.421E-03 0.541648 0.403E-02 0.009647 0.487E-04 130.4829
27 -209.537043 0.406E-03 0.541012 0.393E-02 0.009649 0.469E-04 136.6786
28 -209.537036 0.391E-03 0.540736 0.384E-02 0.009651 0.441E-04 140.0379
29 -209.537031 0.376E-03 0.540942 0.364E-02 0.009646 0.439E-04 143.7164
30 -209.537111 0.372E-03 0.541423 0.355E-02 0.009658 0.443E-04 146.9245
31 -209.537030 0.368E-03 0.540704 0.351E-02 0.009649 0.438E-04 148.5698
32 -209.537099 0.360E-03 0.541177 0.345E-02 0.009659 0.426E-04 151.1939
33 -209.537105 0.349E-03 0.541039 0.334E-02 0.009662 0.415E-04 153.0931
34 -209.537045 0.356E-03 0.540388 0.344E-02 0.009657 0.412E-04 156.0025
35 -209.537127 0.355E-03 0.541224 0.344E-02 0.009665 0.409E-04 158.0248
36 -209.537227 0.359E-03 0.542121 0.346E-02 0.009676 0.413E-04 159.8208
37 -209.537214 0.343E-03 0.541919 0.331E-02 0.009676 0.394E-04 161.2813
39 -209.537124 0.337E-03 0.541184 0.326E-02 0.009664 0.384E-04 163.2407
40 -209.537079 0.331E-03 0.540723 0.321E-02 0.009659 0.377E-04 165.1320
41 -209.537129 0.324E-03 0.541380 0.318E-02 0.009662 0.367E-04 167.6629
42 -209.537115 0.316E-03 0.541250 0.310E-02 0.009660 0.358E-04 170.2255
43 -209.537130 0.309E-03 0.541416 0.303E-02 0.009661 0.350E-04 172.9190
44 -209.537093 0.308E-03 0.540965 0.310E-02 0.009659 0.335E-04 173.9730
45 -209.537139 0.304E-03 0.541594 0.310E-02 0.009662 0.329E-04 175.3600
47 -209.537089 0.298E-03 0.541117 0.302E-02 0.009657 0.323E-04 178.2979
48 -209.537144 0.293E-03 0.541570 0.294E-02 0.009664 0.321E-04 179.3279
50 -209.537130 0.290E-03 0.541372 0.290E-02 0.009663 0.319E-04 181.8500
51 -209.537131 0.291E-03 0.541198 0.290E-02 0.009666 0.317E-04 183.5213
52 -209.537149 0.286E-03 0.541329 0.284E-02 0.009668 0.312E-04 184.5623
54 -209.537197 0.278E-03 0.541726 0.276E-02 0.009674 0.305E-04 186.8228
55 -209.537183 0.258E-03 0.541652 0.253E-02 0.009672 0.289E-04 187.9677
58 -209.537265 0.249E-03 0.542375 0.245E-02 0.009681 0.277E-04 190.4057
61 -209.537260 0.238E-03 0.542394 0.234E-02 0.009680 0.265E-04 192.3015
63 -209.537258 0.231E-03 0.542264 0.227E-02 0.009681 0.256E-04 194.8957
67 -209.537224 0.216E-03 0.541885 0.212E-02 0.009679 0.240E-04 196.6749
68 -209.537217 0.204E-03 0.541827 0.202E-02 0.009678 0.224E-04 198.1643
70 -209.537225 0.198E-03 0.541894 0.196E-02 0.009679 0.218E-04 199.4486
71 -209.537195 0.198E-03 0.541663 0.195E-02 0.009675 0.219E-04 200.9309
74 -209.537272 0.198E-03 0.542281 0.192E-02 0.009685 0.218E-04 203.5096
76 -209.537330 0.197E-03 0.542861 0.192E-02 0.009691 0.217E-04 204.7249
77 -209.537370 0.199E-03 0.543329 0.195E-02 0.009694 0.217E-04 206.2796
78 -209.537374 0.196E-03 0.543384 0.193E-02 0.009694 0.214E-04 207.4757
80 -209.537440 0.197E-03 0.544017 0.193E-02 0.009701 0.215E-04 209.3920
82 -209.537452 0.184E-03 0.544092 0.182E-02 0.009702 0.202E-04 210.6681
84 -209.537461 0.180E-03 0.544122 0.178E-02 0.009704 0.197E-04 212.4420
86 -209.537522 0.186E-03 0.544790 0.187E-02 0.009709 0.200E-04 215.0082
87 -209.537521 0.184E-03 0.544748 0.184E-02 0.009710 0.198E-04 216.2656
90 -209.537474 0.176E-03 0.544325 0.176E-02 0.009704 0.190E-04 217.6497
91 -209.537444 0.176E-03 0.544020 0.177E-02 0.009701 0.190E-04 219.1450
93 -209.537470 0.174E-03 0.544305 0.175E-02 0.009703 0.187E-04 220.6766
96 -209.537432 0.172E-03 0.544011 0.171E-02 0.009698 0.187E-04 222.5403
97 -209.537405 0.172E-03 0.543733 0.172E-02 0.009696 0.187E-04 223.5478
100 -209.537429 0.168E-03 0.543980 0.167E-02 0.009698 0.182E-04 224.8538
103 -209.537421 0.163E-03 0.543976 0.163E-02 0.009696 0.178E-04 227.4643
104 -209.537421 0.161E-03 0.543972 0.161E-02 0.009696 0.176E-04 228.9222
105 -209.537435 0.157E-03 0.544144 0.158E-02 0.009697 0.169E-04 230.1712
109 -209.537395 0.153E-03 0.543688 0.155E-02 0.009694 0.165E-04 231.3349
111 -209.537386 0.151E-03 0.543571 0.152E-02 0.009693 0.162E-04 233.1560
113 -209.537369 0.146E-03 0.543465 0.148E-02 0.009690 0.157E-04 235.2783
115 -209.537395 0.145E-03 0.543672 0.146E-02 0.009694 0.156E-04 237.2039
119 -209.537411 0.143E-03 0.543860 0.146E-02 0.009695 0.153E-04 238.5140
120 -209.537401 0.141E-03 0.543870 0.144E-02 0.009693 0.149E-04 240.0753
122 -209.537389 0.139E-03 0.543772 0.142E-02 0.009691 0.148E-04 241.6433
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
9.690935246961716E-003
-------
.. >>>>> [ RES MEM : 4.005749 GB ] [ VIRT MEM : 15.350964 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 463.948312 s ] [ CPU TIME: 58605.649802 s ] <<<<< ..
* Number of generators 327676
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.005749 GB ] [ VIRT MEM : 15.350964 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 463.955894 s ] [ CPU TIME: 58606.619604 s ] <<<<< ..
* Number of selectors 327676
* pt2_n_tasks_max 33
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9006319774253437
Summary at N_det = 327680
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -209.46634508
# PT2 -0.07104358 0.00013938
# rPT2 -0.07036171 0.00013805
#
# E+PT2 -209.53738867 0.00013938
# E+rPT2 -209.53670680 0.00013805
# ============ =============================
N_det = 327680
N_states = 1
* State 1
< S^2 > = 2.498241432058046E-003
E = -209.466345083851
Variance = 0.543772443520622 +/- 1.424708999779604E-003
PT norm = 9.844254795037416E-002 +/- 7.492400749737763E-005
PT2 = -7.104358286312862E-002 +/- 1.393842448572119E-004
rPT2 = -7.036171206761599E-002 +/- 1.380464456909478E-004
E+PT2 = -209.537388666714 +/- 1.393842448572119E-004
E+rPT2 = -209.536706795918 +/- 1.380464456909478E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.275575866652
Ven = -810.252578168408
Vee = 230.238584681853
Vecp = 0.000000000000000E+000
T = 209.272072536053
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0785 -209.58704471
-0.0885 -209.58694297
-0.1020 -209.58456774
-0.1208 -209.58172599
-0.1479 -209.57764878
-0.1819 -209.57373240
-0.2217 -209.57036051
=========== ===================
* Number of unique alpha determinants 74156
* Number of unique beta determinants 74165
.. >>>>> [ RES MEM : 3.388443 GB ] [ VIRT MEM : 14.723640 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 467.981627 s ] [ CPU TIME: 59121.829288 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) 1.307399503886700
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -209.4663450839 0.002498 0.178E-02
1 -209.4781201114 0.002358 0.187E-03
2 -209.4784211154 0.002454 0.203E-04
3 -209.4784709948 0.002494 0.227E-05
4 -209.4784813829 0.002504 0.405E-06
5 -209.4784837357 0.002509 0.931E-07
6 -209.4784842406 0.002511 0.190E-07
7 -209.4784843395 0.002511 0.340E-08
8 -209.4784843558 0.002511 0.572E-09
9 -209.4784843586 0.002511 0.103E-09
10 -209.4784843591 0.002511 0.201E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.118561 GB ] [ VIRT MEM : 15.658356 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 504.827139 s ] [ CPU TIME: 63833.017029 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.454464 GB ] [ VIRT MEM : 14.798969 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 504.906342 s ] [ CPU TIME: 63843.152759 s ] <<<<< ..
* Energy of state 1 -209.4784843591021
* S^2 of state 1 0.2510788395586418E-02
* Saved determinants 655360
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 3.426037 GB ] [ VIRT MEM : 14.783245 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 508.478169 s ] [ CPU TIME: 63941.316752 s ] <<<<< ..
* Number of generators 655354
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.298641 GB ] [ VIRT MEM : 14.634602 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 508.781512 s ] [ CPU TIME: 63980.132571 s ] <<<<< ..
* Number of selectors 655354
* pt2_n_tasks_max 66
* PT2 Energy denominator -209.4784843591021
.. >>>>> [ RES MEM : 3.315235 GB ] [ VIRT MEM : 14.655201 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 508.946470 s ] [ CPU TIME: 64001.253321 s ] <<<<< ..
* Number of generators 655354
* Number of comb teeth 100
.. >>>>> [ RES MEM : 3.315235 GB ] [ VIRT MEM : 14.655201 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 508.955795 s ] [ CPU TIME: 64002.446379 s ] <<<<< ..
* Number of selectors 655354
* pt2_n_tasks_max 66
* Number of tasks 737492
* Number of fragmented tasks 8544
* Number of threads for PT2 128
* Memory (Gb) 12.58444663725793
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -209.541171 0.142E-02 0.483053 0.130E-01 0.008415 0.165E-03 96.4664
4 -209.542359 0.171E-02 0.496952 0.180E-01 0.008526 0.182E-03 117.3727
5 -209.541718 0.146E-02 0.491351 0.149E-01 0.008446 0.159E-03 135.0199
6 -209.542389 0.137E-02 0.498331 0.141E-01 0.008511 0.145E-03 153.0986
7 -209.542126 0.117E-02 0.496039 0.120E-01 0.008484 0.124E-03 166.9997
8 -209.542556 0.110E-02 0.500334 0.111E-01 0.008524 0.117E-03 184.4803
9 -209.542691 0.963E-03 0.502413 0.990E-02 0.008523 0.100E-03 200.3589
10 -209.542469 0.902E-03 0.500645 0.912E-02 0.008491 0.972E-04 202.3717
11 -209.542541 0.802E-03 0.500548 0.816E-02 0.008511 0.867E-04 207.7013
12 -209.542484 0.742E-03 0.499281 0.772E-02 0.008516 0.778E-04 217.0144
13 -209.542363 0.692E-03 0.498262 0.716E-02 0.008502 0.730E-04 221.9930
14 -209.542305 0.643E-03 0.497625 0.665E-02 0.008498 0.676E-04 232.4342
15 -209.542138 0.621E-03 0.496012 0.640E-02 0.008480 0.654E-04 239.0931
16 -209.542195 0.590E-03 0.496589 0.603E-02 0.008483 0.630E-04 240.3835
17 -209.542282 0.560E-03 0.497526 0.574E-02 0.008492 0.597E-04 244.3430
18 -209.541963 0.588E-03 0.494437 0.592E-02 0.008458 0.631E-04 251.5899
19 -209.541955 0.556E-03 0.494363 0.560E-02 0.008458 0.596E-04 264.2395
20 -209.542110 0.547E-03 0.496034 0.557E-02 0.008472 0.578E-04 275.2761
21 -209.542019 0.528E-03 0.495440 0.532E-02 0.008460 0.564E-04 277.4826
22 -209.541843 0.534E-03 0.493798 0.534E-02 0.008439 0.576E-04 281.3486
23 -209.541907 0.521E-03 0.494153 0.517E-02 0.008451 0.567E-04 285.7688
24 -209.541820 0.506E-03 0.493053 0.507E-02 0.008445 0.546E-04 294.0249
25 -209.541737 0.493E-03 0.492372 0.491E-02 0.008435 0.535E-04 297.6712
26 -209.541684 0.473E-03 0.491697 0.475E-02 0.008431 0.511E-04 299.8320
27 -209.541700 0.455E-03 0.491679 0.457E-02 0.008435 0.493E-04 311.9130
28 -209.541813 0.453E-03 0.492779 0.454E-02 0.008447 0.490E-04 321.2140
29 -209.541877 0.459E-03 0.493330 0.463E-02 0.008455 0.486E-04 330.2867
30 -209.541985 0.449E-03 0.494597 0.453E-02 0.008464 0.473E-04 340.3799
31 -209.542043 0.448E-03 0.495227 0.453E-02 0.008469 0.470E-04 343.5352
32 -209.542096 0.437E-03 0.495794 0.442E-02 0.008473 0.457E-04 351.3585
33 -209.542120 0.421E-03 0.496076 0.425E-02 0.008475 0.444E-04 355.3844
34 -209.542075 0.411E-03 0.495629 0.415E-02 0.008470 0.433E-04 363.6253
35 -209.542078 0.399E-03 0.495593 0.402E-02 0.008472 0.421E-04 367.3306
36 -209.542120 0.381E-03 0.495735 0.384E-02 0.008481 0.407E-04 370.7103
37 -209.542118 0.371E-03 0.495565 0.374E-02 0.008483 0.396E-04 374.1949
38 -209.542120 0.360E-03 0.495399 0.365E-02 0.008485 0.385E-04 376.4124
39 -209.542075 0.353E-03 0.494948 0.359E-02 0.008481 0.378E-04 380.2031
40 -209.542071 0.357E-03 0.494896 0.358E-02 0.008481 0.388E-04 383.6481
41 -209.542072 0.343E-03 0.494996 0.343E-02 0.008479 0.376E-04 390.1786
42 -209.542103 0.336E-03 0.495338 0.336E-02 0.008481 0.368E-04 397.1194
43 -209.542075 0.330E-03 0.495107 0.329E-02 0.008478 0.361E-04 403.1279
44 -209.542076 0.317E-03 0.495170 0.319E-02 0.008476 0.337E-04 405.8128
45 -209.542060 0.310E-03 0.495018 0.312E-02 0.008475 0.330E-04 408.8192
46 -209.542040 0.304E-03 0.494794 0.306E-02 0.008473 0.323E-04 409.9104
47 -209.541994 0.294E-03 0.494600 0.298E-02 0.008464 0.311E-04 416.3871
48 -209.541930 0.282E-03 0.494146 0.288E-02 0.008455 0.298E-04 418.5208
49 -209.541889 0.279E-03 0.493780 0.284E-02 0.008451 0.295E-04 421.4097
50 -209.541908 0.272E-03 0.494069 0.276E-02 0.008450 0.290E-04 425.8641
51 -209.541867 0.270E-03 0.493659 0.274E-02 0.008446 0.288E-04 428.6688
52 -209.541892 0.266E-03 0.493878 0.270E-02 0.008449 0.284E-04 431.2210
53 -209.541908 0.259E-03 0.494096 0.265E-02 0.008450 0.275E-04 432.8546
54 -209.541929 0.255E-03 0.494352 0.261E-02 0.008451 0.270E-04 436.1266
55 -209.541946 0.251E-03 0.494519 0.257E-02 0.008453 0.265E-04 438.8248
56 -209.542003 0.245E-03 0.495149 0.252E-02 0.008458 0.258E-04 440.0989
58 -209.541963 0.239E-03 0.494611 0.246E-02 0.008457 0.250E-04 444.3021
60 -209.541999 0.226E-03 0.495032 0.234E-02 0.008459 0.235E-04 446.4522
61 -209.542014 0.223E-03 0.495270 0.232E-02 0.008459 0.231E-04 449.8895
62 -209.541995 0.220E-03 0.495087 0.228E-02 0.008457 0.228E-04 451.9559
63 -209.542068 0.228E-03 0.495881 0.239E-02 0.008464 0.234E-04 456.0908
65 -209.542006 0.226E-03 0.495250 0.235E-02 0.008457 0.232E-04 458.1028
67 -209.542096 0.223E-03 0.496157 0.229E-02 0.008466 0.235E-04 460.1579
68 -209.542119 0.220E-03 0.496454 0.227E-02 0.008468 0.232E-04 462.1616
69 -209.542127 0.217E-03 0.496599 0.225E-02 0.008468 0.229E-04 465.6389
71 -209.542144 0.217E-03 0.496795 0.226E-02 0.008469 0.223E-04 469.6083
73 -209.542126 0.215E-03 0.496614 0.223E-02 0.008468 0.221E-04 471.4251
74 -209.542130 0.212E-03 0.496618 0.220E-02 0.008469 0.218E-04 474.8041
75 -209.542138 0.209E-03 0.496737 0.218E-02 0.008469 0.215E-04 476.8750
76 -209.542107 0.209E-03 0.496430 0.217E-02 0.008466 0.215E-04 478.6833
77 -209.542080 0.211E-03 0.496194 0.219E-02 0.008463 0.216E-04 483.0956
78 -209.542125 0.213E-03 0.496664 0.222E-02 0.008467 0.218E-04 485.6700
80 -209.542141 0.210E-03 0.496862 0.218E-02 0.008468 0.215E-04 489.0516
81 -209.542138 0.207E-03 0.496870 0.215E-02 0.008468 0.212E-04 490.5209
82 -209.542123 0.205E-03 0.496708 0.213E-02 0.008466 0.210E-04 493.2747
84 -209.542106 0.203E-03 0.496371 0.212E-02 0.008467 0.204E-04 497.8481
85 -209.542118 0.201E-03 0.496434 0.210E-02 0.008469 0.202E-04 499.6284
86 -209.542142 0.200E-03 0.496586 0.208E-02 0.008472 0.203E-04 502.0774
87 -209.542138 0.198E-03 0.496557 0.206E-02 0.008471 0.201E-04 505.7753
89 -209.542190 0.197E-03 0.497087 0.206E-02 0.008477 0.200E-04 508.2707
91 -209.542218 0.196E-03 0.497376 0.204E-02 0.008480 0.200E-04 512.8698
92 -209.542234 0.195E-03 0.497592 0.203E-02 0.008481 0.198E-04 514.3683
93 -209.542256 0.191E-03 0.497870 0.200E-02 0.008482 0.193E-04 516.8643
95 -209.542289 0.188E-03 0.498211 0.197E-02 0.008485 0.190E-04 520.5950
97 -209.542256 0.186E-03 0.497932 0.194E-02 0.008481 0.189E-04 524.6962
100 -209.542263 0.182E-03 0.498052 0.190E-02 0.008481 0.185E-04 526.9352
103 -209.542358 0.184E-03 0.499078 0.196E-02 0.008490 0.183E-04 531.1812
104 -209.542361 0.182E-03 0.499104 0.194E-02 0.008491 0.181E-04 534.7127
105 -209.542348 0.181E-03 0.498962 0.193E-02 0.008490 0.180E-04 537.9236
107 -209.542343 0.178E-03 0.498911 0.189E-02 0.008489 0.176E-04 539.1043
109 -209.542345 0.176E-03 0.498914 0.186E-02 0.008490 0.174E-04 540.5585
110 -209.542351 0.174E-03 0.498959 0.185E-02 0.008491 0.173E-04 543.9182
111 -209.542334 0.173E-03 0.498798 0.184E-02 0.008489 0.172E-04 545.3745
112 -209.542325 0.172E-03 0.498684 0.183E-02 0.008488 0.171E-04 546.5102
113 -209.542336 0.171E-03 0.498808 0.181E-02 0.008489 0.170E-04 549.8465
114 -209.542377 0.166E-03 0.499189 0.177E-02 0.008493 0.165E-04 553.3278
115 -209.542363 0.165E-03 0.499015 0.176E-02 0.008492 0.164E-04 555.5100
118 -209.542351 0.161E-03 0.498891 0.172E-02 0.008491 0.160E-04 556.7776
119 -209.542340 0.160E-03 0.498796 0.171E-02 0.008490 0.159E-04 557.9461
120 -209.542344 0.159E-03 0.498851 0.169E-02 0.008490 0.158E-04 561.4587
122 -209.542344 0.158E-03 0.498868 0.167E-02 0.008490 0.156E-04 564.2362
123 -209.542350 0.156E-03 0.498931 0.165E-02 0.008490 0.155E-04 568.1103
124 -209.542368 0.156E-03 0.499121 0.165E-02 0.008492 0.155E-04 571.1327
125 -209.542360 0.155E-03 0.499044 0.164E-02 0.008491 0.153E-04 574.9767
126 -209.542355 0.154E-03 0.498980 0.163E-02 0.008491 0.152E-04 577.2317
127 -209.542362 0.153E-03 0.499064 0.162E-02 0.008491 0.151E-04 578.5479
128 -209.542368 0.152E-03 0.499104 0.161E-02 0.008492 0.150E-04 581.5698
131 -209.542372 0.149E-03 0.499161 0.158E-02 0.008492 0.149E-04 584.3018
132 -209.542380 0.148E-03 0.499241 0.157E-02 0.008493 0.148E-04 585.5037
134 -209.542397 0.147E-03 0.499396 0.155E-02 0.008495 0.147E-04 587.3333
135 -209.542405 0.146E-03 0.499484 0.154E-02 0.008496 0.146E-04 589.7524
136 -209.542404 0.145E-03 0.499472 0.153E-02 0.008496 0.145E-04 590.8594
137 -209.542399 0.144E-03 0.499448 0.152E-02 0.008495 0.144E-04 594.7799
138 -209.542360 0.143E-03 0.499086 0.150E-02 0.008491 0.144E-04 597.0821
139 -209.542386 0.144E-03 0.499309 0.151E-02 0.008494 0.147E-04 598.7026
141 -209.542384 0.143E-03 0.499291 0.149E-02 0.008493 0.145E-04 600.7124
142 -209.542364 0.143E-03 0.499061 0.150E-02 0.008492 0.145E-04 603.2288
143 -209.542365 0.143E-03 0.499074 0.150E-02 0.008492 0.144E-04 606.3342
145 -209.542327 0.143E-03 0.498678 0.151E-02 0.008488 0.145E-04 608.3334
147 -209.542336 0.142E-03 0.498755 0.149E-02 0.008489 0.143E-04 612.8597
148 -209.542336 0.141E-03 0.498757 0.148E-02 0.008489 0.142E-04 614.2879
149 -209.542325 0.141E-03 0.498643 0.147E-02 0.008488 0.142E-04 617.4164
151 -209.542338 0.140E-03 0.498826 0.147E-02 0.008488 0.141E-04 619.9380
152 -209.542320 0.140E-03 0.498624 0.147E-02 0.008487 0.141E-04 622.8732
153 -209.542315 0.139E-03 0.498610 0.146E-02 0.008486 0.140E-04 625.3997
154 -209.542330 0.139E-03 0.498743 0.146E-02 0.008487 0.140E-04 627.8981
155 -209.542326 0.138E-03 0.498738 0.145E-02 0.008487 0.140E-04 630.9964
156 -209.542320 0.138E-03 0.498698 0.144E-02 0.008486 0.139E-04 632.5510
157 -209.542332 0.137E-03 0.498816 0.144E-02 0.008487 0.139E-04 633.8041
158 -209.542338 0.136E-03 0.498856 0.143E-02 0.008488 0.138E-04 637.9231
160 -209.542360 0.137E-03 0.499047 0.144E-02 0.008490 0.138E-04 639.8961
162 -209.542353 0.136E-03 0.498969 0.142E-02 0.008489 0.137E-04 642.2679
163 -209.542366 0.136E-03 0.499101 0.142E-02 0.008491 0.137E-04 645.0030
165 -209.542381 0.135E-03 0.499218 0.141E-02 0.008493 0.136E-04 647.7436
167 -209.542374 0.134E-03 0.499172 0.140E-02 0.008492 0.136E-04 649.4028
168 -209.542364 0.134E-03 0.499055 0.140E-02 0.008491 0.135E-04 651.7322
169 -209.542354 0.133E-03 0.498965 0.139E-02 0.008490 0.135E-04 654.1494
170 -209.542352 0.133E-03 0.498935 0.138E-02 0.008490 0.134E-04 657.7128
171 -209.542355 0.132E-03 0.499006 0.138E-02 0.008490 0.134E-04 659.5655
172 -209.542346 0.131E-03 0.498909 0.137E-02 0.008489 0.133E-04 662.1516
173 -209.542349 0.131E-03 0.498957 0.136E-02 0.008489 0.132E-04 663.5286
174 -209.542365 0.131E-03 0.499104 0.136E-02 0.008491 0.133E-04 665.5211
175 -209.542365 0.130E-03 0.499104 0.136E-02 0.008491 0.132E-04 667.9109
176 -209.542369 0.130E-03 0.499146 0.135E-02 0.008491 0.131E-04 669.3552
177 -209.542384 0.130E-03 0.499297 0.135E-02 0.008493 0.131E-04 671.6104
180 -209.542387 0.130E-03 0.499351 0.135E-02 0.008493 0.132E-04 673.4572
181 -209.542398 0.130E-03 0.499470 0.135E-02 0.008494 0.132E-04 676.6900
182 -209.542398 0.129E-03 0.499462 0.134E-02 0.008494 0.131E-04 679.1149
186 -209.542355 0.128E-03 0.499010 0.133E-02 0.008490 0.130E-04 681.6468
188 -209.542368 0.127E-03 0.499143 0.132E-02 0.008491 0.129E-04 685.4068
189 -209.542369 0.127E-03 0.499157 0.132E-02 0.008491 0.128E-04 686.8653
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
8.489335146466336E-003
-------
.. >>>>> [ RES MEM : 3.120556 GB ] [ VIRT MEM : 14.474186 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1199.623600 s ] [ CPU TIME: 151382.084838 s ] <<<<< ..
* Number of generators 655354
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.996616 GB ] [ VIRT MEM : 14.335522 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1199.671290 s ] [ CPU TIME: 151388.187603 s ] <<<<< ..
* Number of selectors 655354
* pt2_n_tasks_max 66
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9112033922950481
Summary at N_det = 655360
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -209.47848436
# PT2 -0.06386731 0.00012711
# rPT2 -0.06332968 0.00012604
#
# E+PT2 -209.54235167 0.00012711
# E+rPT2 -209.54181404 0.00012604
# ============ =============================
N_det = 655360
N_states = 1
* State 1
< S^2 > = 2.510788395586418E-003
E = -209.478484359102
Variance = 0.499000305815808 +/- 1.319723138688569E-003
PT norm = 9.213758813028664E-002 +/- 7.003779249708753E-005
PT2 = -6.386730970179215E-002 +/- 1.271095683490738E-004
rPT2 = -6.332968279978536E-002 +/- 1.260395761454564E-004
E+PT2 = -209.542351668804 +/- 1.271095683490738E-004
E+rPT2 = -209.541814041902 +/- 1.260395761454564E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.275575866652
Ven = -810.253478008799
Vee = 230.207484290601
Vecp = 0.000000000000000E+000
T = 209.291933492445
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0704 -209.58780934
-0.0785 -209.58741723
-0.0885 -209.58719383
-0.1020 -209.58542262
-0.1208 -209.58294152
-0.1479 -209.57923604
-0.1819 -209.57550338
=========== ===================
* Number of unique alpha determinants 121261
* Number of unique beta determinants 121263
.. >>>>> [ RES MEM : 3.168835 GB ] [ VIRT MEM : 14.713375 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1209.779954 s ] [ CPU TIME: 152657.713393 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) 2.472582548856735
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -209.4784843591 0.002511 0.157E-02
1 -209.4893867682 0.002443 0.198E-03
2 -209.4896696141 0.002544 0.183E-04
3 -209.4897166977 0.002586 0.200E-05
4 -209.4897267461 0.002593 0.400E-06
5 -209.4897292514 0.002595 0.103E-06
6 -209.4897298244 0.002597 0.224E-07
7 -209.4897299459 0.002597 0.433E-08
8 -209.4897299678 0.002597 0.804E-09
9 -209.4897299719 0.002597 0.155E-09
10 -209.4897299727 0.002597 0.314E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.654690 GB ] [ VIRT MEM : 16.599339 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1302.379057 s ] [ CPU TIME: 164376.930408 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.326530 GB ] [ VIRT MEM : 14.880577 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1302.526928 s ] [ CPU TIME: 164395.854574 s ] <<<<< ..
* Energy of state 1 -209.4897299726556
* S^2 of state 1 0.2597272086083247E-02
* Saved determinants 1310720
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 3.006668 GB ] [ VIRT MEM : 14.547508 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1310.745408 s ] [ CPU TIME: 164557.048704 s ] <<<<< ..
* Number of generators 1310704
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.011024 GB ] [ VIRT MEM : 14.536186 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1311.222872 s ] [ CPU TIME: 164618.159167 s ] <<<<< ..
* Number of selectors 1310704
* pt2_n_tasks_max 132
* PT2 Energy denominator -209.4897299726556
.. >>>>> [ RES MEM : 3.214714 GB ] [ VIRT MEM : 14.753971 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1311.607210 s ] [ CPU TIME: 164667.351981 s ] <<<<< ..
* Number of generators 1310704
* Number of comb teeth 100
.. >>>>> [ RES MEM : 3.224533 GB ] [ VIRT MEM : 14.764717 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1311.629905 s ] [ CPU TIME: 164670.254831 s ] <<<<< ..
* Number of selectors 1310704
* pt2_n_tasks_max 132
* Number of tasks 1449697
* Number of fragmented tasks 9144
* Number of threads for PT2 128
* Memory (Gb) 25.16028321564198
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -209.546499 0.140E-02 0.448045 0.137E-01 0.007442 0.175E-03 500.9976
4 -209.546226 0.970E-03 0.446110 0.932E-02 0.007403 0.121E-03 602.8244
5 -209.545969 0.777E-03 0.444022 0.737E-02 0.007363 0.993E-04 684.8677
6 -209.546017 0.627E-03 0.444803 0.599E-02 0.007361 0.800E-04 776.3146
7 -209.546813 0.984E-03 0.453997 0.108E-01 0.007426 0.952E-04 845.8348
8 -209.547063 0.897E-03 0.457244 0.990E-02 0.007436 0.852E-04 931.1367
9 -209.546888 0.800E-03 0.455028 0.885E-02 0.007427 0.750E-04 1009.6013
10 -209.547319 0.817E-03 0.458730 0.867E-02 0.007480 0.806E-04 1026.5450
11 -209.547471 0.751E-03 0.460608 0.807E-02 0.007492 0.728E-04 1045.2900
12 -209.547473 0.682E-03 0.461323 0.737E-02 0.007482 0.671E-04 1087.2184
13 -209.547132 0.714E-03 0.457579 0.780E-02 0.007454 0.673E-04 1106.4776
14 -209.547573 0.799E-03 0.462819 0.897E-02 0.007489 0.718E-04 1162.2497
15 -209.547560 0.743E-03 0.462935 0.834E-02 0.007485 0.669E-04 1198.5324
16 -209.547414 0.703E-03 0.461371 0.795E-02 0.007472 0.624E-04 1204.0668
17 -209.547294 0.671E-03 0.460311 0.753E-02 0.007458 0.603E-04 1219.9130
18 -209.547362 0.636E-03 0.460793 0.711E-02 0.007468 0.577E-04 1248.4322
19 -209.547217 0.614E-03 0.459266 0.692E-02 0.007454 0.555E-04 1315.5255
20 -209.547123 0.590E-03 0.458128 0.666E-02 0.007448 0.529E-04 1364.8664
21 -209.547256 0.577E-03 0.459401 0.646E-02 0.007463 0.526E-04 1375.6211
22 -209.547332 0.558E-03 0.460062 0.620E-02 0.007473 0.515E-04 1393.1034
23 -209.547223 0.544E-03 0.459165 0.599E-02 0.007460 0.509E-04 1412.6909
24 -209.547307 0.528E-03 0.460083 0.581E-02 0.007466 0.491E-04 1437.5544
25 -209.547299 0.503E-03 0.459831 0.550E-02 0.007470 0.470E-04 1456.1742
26 -209.547155 0.504E-03 0.458268 0.552E-02 0.007457 0.468E-04 1465.5406
27 -209.547070 0.493E-03 0.457186 0.542E-02 0.007452 0.454E-04 1525.5318
28 -209.546963 0.483E-03 0.456127 0.528E-02 0.007442 0.448E-04 1568.2551
29 -209.546908 0.469E-03 0.455499 0.507E-02 0.007437 0.444E-04 1612.6694
30 -209.546873 0.454E-03 0.455002 0.492E-02 0.007435 0.429E-04 1656.0915
31 -209.546767 0.441E-03 0.453688 0.478E-02 0.007428 0.416E-04 1670.5662
32 -209.546836 0.439E-03 0.454467 0.477E-02 0.007434 0.408E-04 1703.2296
33 -209.546760 0.432E-03 0.453756 0.468E-02 0.007425 0.405E-04 1721.1785
34 -209.546800 0.431E-03 0.454265 0.465E-02 0.007428 0.403E-04 1760.0037
35 -209.546877 0.426E-03 0.455093 0.459E-02 0.007435 0.397E-04 1777.7991
36 -209.546859 0.414E-03 0.454887 0.447E-02 0.007434 0.386E-04 1792.7400
37 -209.546821 0.405E-03 0.454595 0.435E-02 0.007428 0.380E-04 1804.4785
38 -209.546792 0.393E-03 0.454423 0.420E-02 0.007422 0.371E-04 1815.8715
39 -209.546852 0.387E-03 0.455182 0.416E-02 0.007426 0.363E-04 1830.2275
40 -209.546889 0.379E-03 0.455753 0.410E-02 0.007427 0.354E-04 1849.9484
41 -209.546836 0.373E-03 0.455185 0.404E-02 0.007422 0.349E-04 1880.5529
42 -209.546952 0.383E-03 0.456183 0.408E-02 0.007437 0.363E-04 1912.3806
43 -209.546976 0.374E-03 0.456387 0.399E-02 0.007440 0.356E-04 1947.5486
44 -209.546949 0.370E-03 0.456171 0.396E-02 0.007436 0.348E-04 1955.2295
45 -209.546892 0.366E-03 0.455562 0.391E-02 0.007431 0.344E-04 1970.1050
46 -209.546865 0.366E-03 0.455181 0.390E-02 0.007430 0.345E-04 1977.1528
47 -209.546844 0.359E-03 0.454919 0.383E-02 0.007429 0.337E-04 2001.3380
48 -209.546813 0.347E-03 0.454509 0.372E-02 0.007428 0.325E-04 2013.3766
49 -209.546825 0.340E-03 0.454643 0.364E-02 0.007428 0.318E-04 2032.3266
50 -209.546799 0.330E-03 0.454501 0.350E-02 0.007424 0.316E-04 2050.4517
51 -209.546780 0.324E-03 0.454271 0.344E-02 0.007422 0.310E-04 2061.3867
52 -209.546826 0.321E-03 0.454713 0.340E-02 0.007427 0.308E-04 2071.9337
53 -209.546822 0.324E-03 0.454584 0.340E-02 0.007427 0.315E-04 2079.0924
54 -209.546792 0.319E-03 0.454208 0.336E-02 0.007425 0.310E-04 2093.4789
55 -209.546765 0.314E-03 0.453909 0.331E-02 0.007423 0.305E-04 2105.0547
56 -209.546751 0.310E-03 0.453710 0.326E-02 0.007422 0.302E-04 2108.1306
57 -209.546809 0.310E-03 0.454246 0.325E-02 0.007429 0.303E-04 2109.3890
58 -209.546840 0.306E-03 0.454494 0.320E-02 0.007433 0.301E-04 2123.5985
59 -209.546795 0.304E-03 0.454089 0.317E-02 0.007427 0.300E-04 2125.4807
60 -209.546753 0.302E-03 0.453712 0.314E-02 0.007423 0.299E-04 2133.4158
61 -209.546698 0.302E-03 0.453061 0.314E-02 0.007419 0.299E-04 2145.1871
62 -209.546641 0.302E-03 0.452494 0.314E-02 0.007413 0.300E-04 2153.0927
63 -209.546727 0.310E-03 0.453380 0.321E-02 0.007421 0.307E-04 2167.3699
64 -209.546786 0.311E-03 0.453991 0.322E-02 0.007427 0.308E-04 2169.5918
65 -209.546802 0.301E-03 0.454263 0.314E-02 0.007428 0.297E-04 2174.2127
67 -209.546888 0.300E-03 0.455120 0.311E-02 0.007437 0.300E-04 2183.9967
68 -209.546902 0.296E-03 0.455255 0.307E-02 0.007438 0.296E-04 2192.2837
69 -209.546992 0.305E-03 0.456256 0.319E-02 0.007446 0.303E-04 2204.7096
70 -209.546965 0.302E-03 0.455983 0.315E-02 0.007444 0.300E-04 2206.9601
71 -209.546968 0.288E-03 0.456068 0.305E-02 0.007444 0.281E-04 2221.9513
72 -209.546954 0.285E-03 0.455871 0.301E-02 0.007443 0.277E-04 2225.1089
73 -209.546929 0.282E-03 0.455593 0.299E-02 0.007441 0.274E-04 2231.0624
74 -209.546890 0.281E-03 0.455201 0.297E-02 0.007437 0.273E-04 2244.7047
75 -209.546896 0.273E-03 0.455345 0.289E-02 0.007436 0.266E-04 2250.6850
76 -209.546875 0.270E-03 0.455069 0.286E-02 0.007435 0.263E-04 2257.8203
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307 -209.546938 0.122E-03 0.455701 0.130E-02 0.007442 0.120E-04 3575.0115
308 -209.546943 0.122E-03 0.455734 0.129E-02 0.007443 0.119E-04 3580.8513
310 -209.546955 0.122E-03 0.455870 0.129E-02 0.007444 0.119E-04 3588.2612
311 -209.546949 0.121E-03 0.455805 0.129E-02 0.007443 0.119E-04 3595.8292
312 -209.546944 0.121E-03 0.455745 0.128E-02 0.007443 0.118E-04 3598.8753
313 -209.546932 0.121E-03 0.455624 0.129E-02 0.007442 0.118E-04 3603.0499
314 -209.546931 0.121E-03 0.455611 0.128E-02 0.007442 0.118E-04 3605.7721
316 -209.546937 0.119E-03 0.455730 0.127E-02 0.007442 0.116E-04 3612.6084
317 -209.546937 0.119E-03 0.455746 0.126E-02 0.007441 0.116E-04 3618.2580
319 -209.546938 0.118E-03 0.455763 0.126E-02 0.007442 0.115E-04 3621.9530
320 -209.546933 0.118E-03 0.455708 0.125E-02 0.007441 0.115E-04 3627.4901
322 -209.546937 0.117E-03 0.455766 0.125E-02 0.007441 0.115E-04 3635.9020
323 -209.546935 0.117E-03 0.455749 0.124E-02 0.007441 0.114E-04 3639.5775
325 -209.546924 0.117E-03 0.455615 0.124E-02 0.007440 0.114E-04 3642.0033
327 -209.546912 0.116E-03 0.455496 0.124E-02 0.007439 0.114E-04 3644.2543
328 -209.546916 0.116E-03 0.455552 0.124E-02 0.007439 0.113E-04 3651.7446
329 -209.546922 0.116E-03 0.455620 0.123E-02 0.007440 0.113E-04 3657.1538
330 -209.546925 0.116E-03 0.455660 0.123E-02 0.007440 0.113E-04 3661.4565
331 -209.546926 0.115E-03 0.455674 0.123E-02 0.007440 0.112E-04 3668.2790
332 -209.546921 0.115E-03 0.455624 0.122E-02 0.007439 0.112E-04 3669.4621
333 -209.546917 0.115E-03 0.455586 0.122E-02 0.007439 0.112E-04 3671.1766
335 -209.546961 0.113E-03 0.456048 0.121E-02 0.007443 0.110E-04 3675.9693
336 -209.546964 0.113E-03 0.456076 0.121E-02 0.007443 0.110E-04 3678.3108
338 -209.546965 0.113E-03 0.456074 0.120E-02 0.007444 0.109E-04 3680.2451
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
7.443500681783633E-003
-------
.. >>>>> [ RES MEM : 4.169071 GB ] [ VIRT MEM : 15.691219 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4997.589768 s ] [ CPU TIME: 634193.620552 s ] <<<<< ..
* Number of generators 1310704
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.169071 GB ] [ VIRT MEM : 15.691219 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4997.632996 s ] [ CPU TIME: 634199.152946 s ] <<<<< ..
* Number of selectors 1310704
* pt2_n_tasks_max 132
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9208664180327110
Summary at N_det = 1310720
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -209.48972997
# PT2 -0.05723505 0.00011256
# rPT2 -0.05681217 0.00011173
#
# E+PT2 -209.54696502 0.00011256
# E+rPT2 -209.54654214 0.00011173
# ============ =============================
N_det = 1310720
N_states = 1
* State 1
< S^2 > = 2.597272086083247E-003
E = -209.489729972656
Variance = 0.456074453190158 +/- 1.200784763789598E-003
PT norm = 8.627572475374307E-002 +/- 6.345039327631368E-005
PT2 = -5.723505217423598E-002 +/- 1.125614115534672E-004
rPT2 = -5.681217074257998E-002 +/- 1.117297510751637E-004
E+PT2 = -209.546965024830 +/- 1.125614115534672E-004
E+rPT2 = -209.546542143398 +/- 1.117297510751637E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.275575866652
Ven = -810.261052767299
Vee = 230.181742341751
Vecp = 0.000000000000000E+000
T = 209.314004586241
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0633 -209.58775629
-0.0704 -209.58778227
-0.0785 -209.58755863
-0.0885 -209.58735700
-0.1020 -209.58599533
-0.1208 -209.58385774
-0.1479 -209.58051660
=========== ===================
* Number of unique alpha determinants 199064
* Number of unique beta determinants 199064
.. >>>>> [ RES MEM : 3.439560 GB ] [ VIRT MEM : 15.424679 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5022.568651 s ] [ CPU TIME: 637329.914101 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) 4.716892365366220
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -209.4897299727 0.002597 0.144E-02
1 -209.5001397456 0.002535 0.193E-03
2 -209.5004061101 0.002646 0.160E-04
3 -209.5004486542 0.002695 0.171E-05
4 -209.5004576193 0.002706 0.375E-06
5 -209.5004600237 0.002709 0.104E-06
6 -209.5004606276 0.002710 0.239E-07
7 -209.5004607630 0.002711 0.497E-08
8 -209.5004607888 0.002711 0.984E-09
9 -209.5004607939 0.002711 0.202E-09
10 -209.5004607949 0.002711 0.446E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 5.923367 GB ] [ VIRT MEM : 18.692020 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5266.225121 s ] [ CPU TIME: 668030.280825 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.188946 GB ] [ VIRT MEM : 15.168568 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5266.535733 s ] [ CPU TIME: 668048.777741 s ] <<<<< ..
* Energy of state 1 -209.5004607949361
* S^2 of state 1 0.2710817213145824E-02
* Saved determinants 2621440
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.957996 GB ] [ VIRT MEM : 14.932198 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5280.845560 s ] [ CPU TIME: 668238.370392 s ] <<<<< ..
* Number of generators 2621419
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.078156 GB ] [ VIRT MEM : 15.049400 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5281.602788 s ] [ CPU TIME: 668327.349700 s ] <<<<< ..
* Number of selectors 2621419
* pt2_n_tasks_max 263
* PT2 Energy denominator -209.5004607949361
.. >>>>> [ RES MEM : 3.491138 GB ] [ VIRT MEM : 15.486923 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5282.377303 s ] [ CPU TIME: 668426.469669 s ] <<<<< ..
* Number of generators 2621419
* Number of comb teeth 100
.. >>>>> [ RES MEM : 3.491272 GB ] [ VIRT MEM : 15.486923 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5282.414298 s ] [ CPU TIME: 668431.204442 s ] <<<<< ..
* Number of selectors 2621419
* pt2_n_tasks_max 263
* Number of tasks 2862146
* Number of fragmented tasks 9610
* Number of threads for PT2 128
* Memory (Gb) 36.95198151517659
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -209.549787 0.202E-02 0.396822 0.212E-01 0.006323 0.198E-03 1481.7578
4 -209.550305 0.151E-02 0.402789 0.159E-01 0.006379 0.154E-03 1779.8873
5 -209.551134 0.142E-02 0.412131 0.154E-01 0.006450 0.134E-03 2042.5708
6 -209.551084 0.115E-02 0.411509 0.124E-01 0.006445 0.111E-03 2306.7007
7 -209.551067 0.964E-03 0.411043 0.104E-01 0.006449 0.929E-04 2501.2938
8 -209.550575 0.975E-03 0.405840 0.105E-01 0.006401 0.934E-04 2766.5545
9 -209.550837 0.884E-03 0.410110 0.101E-01 0.006410 0.802E-04 2996.5878
10 -209.550677 0.809E-03 0.408497 0.919E-02 0.006393 0.742E-04 3046.5329
11 -209.550584 0.744E-03 0.406759 0.856E-02 0.006394 0.677E-04 3092.2116
12 -209.551013 0.813E-03 0.411201 0.909E-02 0.006434 0.739E-04 3200.8901
13 -209.551148 0.759E-03 0.411737 0.837E-02 0.006457 0.718E-04 3253.4649
14 -209.550887 0.751E-03 0.409303 0.812E-02 0.006427 0.729E-04 3414.6097
15 -209.551100 0.731E-03 0.411457 0.786E-02 0.006448 0.712E-04 3527.5119
16 -209.551121 0.684E-03 0.411960 0.734E-02 0.006447 0.670E-04 3544.6462
17 -209.550986 0.656E-03 0.410869 0.697E-02 0.006431 0.650E-04 3586.9266
18 -209.551292 0.679E-03 0.413980 0.724E-02 0.006462 0.664E-04 3665.9816
19 -209.551182 0.651E-03 0.412598 0.698E-02 0.006454 0.632E-04 3862.6940
20 -209.551024 0.638E-03 0.411082 0.679E-02 0.006438 0.621E-04 4026.5641
21 -209.551081 0.610E-03 0.411657 0.648E-02 0.006444 0.596E-04 4051.2395
22 -209.551069 0.582E-03 0.411673 0.617E-02 0.006441 0.569E-04 4100.1199
23 -209.551001 0.560E-03 0.410850 0.595E-02 0.006436 0.545E-04 4140.3878
24 -209.551125 0.551E-03 0.411662 0.578E-02 0.006454 0.550E-04 4212.1053
25 -209.551186 0.532E-03 0.412224 0.557E-02 0.006460 0.530E-04 4258.8040
26 -209.551125 0.514E-03 0.411625 0.538E-02 0.006453 0.514E-04 4286.9525
27 -209.551192 0.503E-03 0.412506 0.531E-02 0.006458 0.498E-04 4460.0273
28 -209.551257 0.492E-03 0.413267 0.521E-02 0.006464 0.486E-04 4567.4747
29 -209.551202 0.478E-03 0.412689 0.506E-02 0.006459 0.472E-04 4690.8520
30 -209.551297 0.468E-03 0.413781 0.499E-02 0.006467 0.458E-04 4816.3341
31 -209.551279 0.455E-03 0.413609 0.487E-02 0.006465 0.445E-04 4855.0240
32 -209.551312 0.442E-03 0.413892 0.472E-02 0.006470 0.434E-04 4963.6858
33 -209.551350 0.430E-03 0.414253 0.459E-02 0.006473 0.422E-04 5003.1373
34 -209.551378 0.422E-03 0.414470 0.445E-02 0.006476 0.420E-04 5120.8096
35 -209.551322 0.413E-03 0.413871 0.436E-02 0.006471 0.411E-04 5165.6646
36 -209.551295 0.401E-03 0.413463 0.427E-02 0.006470 0.397E-04 5203.3758
37 -209.551289 0.390E-03 0.413416 0.415E-02 0.006468 0.386E-04 5237.4433
38 -209.551270 0.381E-03 0.413231 0.405E-02 0.006466 0.378E-04 5263.4919
39 -209.551199 0.378E-03 0.412451 0.403E-02 0.006459 0.374E-04 5316.3492
40 -209.551170 0.370E-03 0.412255 0.392E-02 0.006455 0.366E-04 5356.9531
41 -209.551098 0.368E-03 0.411509 0.390E-02 0.006448 0.364E-04 5434.0379
42 -209.551031 0.365E-03 0.410556 0.392E-02 0.006445 0.356E-04 5507.9114
43 -209.551057 0.359E-03 0.410905 0.388E-02 0.006448 0.345E-04 5595.7631
44 -209.550998 0.356E-03 0.410322 0.384E-02 0.006441 0.343E-04 5619.5987
45 -209.551079 0.360E-03 0.411081 0.384E-02 0.006450 0.354E-04 5662.4678
46 -209.551023 0.357E-03 0.410490 0.380E-02 0.006445 0.350E-04 5680.6156
47 -209.551052 0.350E-03 0.410820 0.373E-02 0.006448 0.344E-04 5748.4096
48 -209.550981 0.344E-03 0.410052 0.367E-02 0.006441 0.338E-04 5782.0760
49 -209.551021 0.339E-03 0.410483 0.362E-02 0.006445 0.333E-04 5831.2841
50 -209.551000 0.334E-03 0.410319 0.357E-02 0.006442 0.327E-04 5879.4312
51 -209.550988 0.327E-03 0.410136 0.350E-02 0.006441 0.320E-04 5906.4638
52 -209.550994 0.321E-03 0.410213 0.344E-02 0.006442 0.314E-04 5934.8016
53 -209.550985 0.315E-03 0.410054 0.338E-02 0.006442 0.308E-04 5949.0032
54 -209.551041 0.316E-03 0.410710 0.339E-02 0.006447 0.310E-04 5981.8680
55 -209.551118 0.319E-03 0.411658 0.346E-02 0.006453 0.309E-04 6007.8836
56 -209.551162 0.317E-03 0.412096 0.342E-02 0.006457 0.307E-04 6018.7069
57 -209.551263 0.327E-03 0.413002 0.349E-02 0.006469 0.323E-04 6019.8569
58 -209.551259 0.321E-03 0.412982 0.343E-02 0.006469 0.318E-04 6056.0859
59 -209.551244 0.316E-03 0.412868 0.337E-02 0.006467 0.313E-04 6058.5038
60 -209.551198 0.312E-03 0.412464 0.334E-02 0.006462 0.306E-04 6080.8220
61 -209.551235 0.309E-03 0.412856 0.330E-02 0.006466 0.302E-04 6099.9719
62 -209.551247 0.304E-03 0.413006 0.325E-02 0.006466 0.298E-04 6122.1024
63 -209.551201 0.303E-03 0.412502 0.324E-02 0.006462 0.296E-04 6159.5229
64 -209.551180 0.299E-03 0.412292 0.320E-02 0.006460 0.292E-04 6169.4780
65 -209.551166 0.294E-03 0.412142 0.315E-02 0.006459 0.288E-04 6182.8174
67 -209.551106 0.288E-03 0.411506 0.306E-02 0.006452 0.284E-04 6200.9428
68 -209.551174 0.291E-03 0.412264 0.311E-02 0.006459 0.287E-04 6222.5405
69 -209.551274 0.304E-03 0.413277 0.323E-02 0.006469 0.301E-04 6253.3925
70 -209.551260 0.300E-03 0.413152 0.318E-02 0.006467 0.297E-04 6260.3174
71 -209.551249 0.296E-03 0.412994 0.314E-02 0.006467 0.293E-04 6293.6479
72 -209.551299 0.296E-03 0.413509 0.314E-02 0.006472 0.293E-04 6298.5734
73 -209.551348 0.295E-03 0.413774 0.312E-02 0.006480 0.292E-04 6311.1532
74 -209.551326 0.292E-03 0.413525 0.309E-02 0.006478 0.289E-04 6349.9356
75 -209.551330 0.288E-03 0.413456 0.305E-02 0.006480 0.286E-04 6361.7035
76 -209.551292 0.289E-03 0.413171 0.306E-02 0.006474 0.284E-04 6374.3144
77 -209.551312 0.286E-03 0.413320 0.303E-02 0.006477 0.281E-04 6415.2231
78 -209.551331 0.283E-03 0.413552 0.300E-02 0.006478 0.278E-04 6441.0281
79 -209.551290 0.282E-03 0.413148 0.299E-02 0.006474 0.278E-04 6445.2735
80 -209.551316 0.279E-03 0.413390 0.296E-02 0.006477 0.276E-04 6484.3320
81 -209.551328 0.276E-03 0.413495 0.292E-02 0.006478 0.273E-04 6494.4967
82 -209.551362 0.274E-03 0.413784 0.291E-02 0.006482 0.269E-04 6521.9212
83 -209.551358 0.271E-03 0.413786 0.287E-02 0.006482 0.266E-04 6524.7810
84 -209.551379 0.269E-03 0.414015 0.285E-02 0.006483 0.264E-04 6556.4581
85 -209.551359 0.266E-03 0.413798 0.282E-02 0.006481 0.261E-04 6575.1916
86 -209.551320 0.266E-03 0.413384 0.282E-02 0.006478 0.261E-04 6607.4261
87 -209.551333 0.263E-03 0.413523 0.279E-02 0.006479 0.258E-04 6635.2248
89 -209.551317 0.257E-03 0.413372 0.274E-02 0.006477 0.252E-04 6660.5173
90 -209.551302 0.255E-03 0.413243 0.271E-02 0.006476 0.250E-04 6666.5356
91 -209.551276 0.253E-03 0.412990 0.269E-02 0.006472 0.249E-04 6708.0583
92 -209.551269 0.251E-03 0.412927 0.266E-02 0.006472 0.247E-04 6724.7076
93 -209.551304 0.250E-03 0.413357 0.267E-02 0.006474 0.246E-04 6747.7411
94 -209.551283 0.249E-03 0.413137 0.265E-02 0.006472 0.244E-04 6754.8092
95 -209.551288 0.246E-03 0.413155 0.262E-02 0.006473 0.242E-04 6764.2670
96 -209.551349 0.251E-03 0.413765 0.267E-02 0.006479 0.247E-04 6789.8800
97 -209.551300 0.253E-03 0.413264 0.269E-02 0.006474 0.249E-04 6827.0913
98 -209.551288 0.249E-03 0.413136 0.263E-02 0.006473 0.246E-04 6832.1346
100 -209.551282 0.244E-03 0.412953 0.259E-02 0.006474 0.241E-04 6853.1240
101 -209.551299 0.242E-03 0.413174 0.257E-02 0.006475 0.239E-04 6866.0768
103 -209.551252 0.240E-03 0.412725 0.254E-02 0.006470 0.237E-04 6897.9185
104 -209.551228 0.239E-03 0.412483 0.253E-02 0.006468 0.236E-04 6930.8614
105 -209.551217 0.237E-03 0.412380 0.251E-02 0.006467 0.234E-04 6962.7000
106 -209.551186 0.235E-03 0.411943 0.249E-02 0.006466 0.233E-04 6970.2277
107 -209.551216 0.235E-03 0.412255 0.248E-02 0.006469 0.233E-04 6983.2279
109 -209.551227 0.231E-03 0.412374 0.244E-02 0.006470 0.230E-04 7000.7139
110 -209.551230 0.229E-03 0.412479 0.242E-02 0.006469 0.228E-04 7022.5441
111 -209.551217 0.227E-03 0.412353 0.241E-02 0.006468 0.226E-04 7049.4055
112 -209.551237 0.226E-03 0.412623 0.240E-02 0.006469 0.225E-04 7060.1686
113 -209.551216 0.225E-03 0.412439 0.238E-02 0.006466 0.224E-04 7088.1567
114 -209.551218 0.224E-03 0.412412 0.236E-02 0.006468 0.223E-04 7115.2143
115 -209.551231 0.222E-03 0.412510 0.234E-02 0.006469 0.222E-04 7135.4830
117 -209.551252 0.220E-03 0.412741 0.232E-02 0.006471 0.219E-04 7137.3728
118 -209.551228 0.220E-03 0.412523 0.231E-02 0.006468 0.219E-04 7148.6933
119 -209.551202 0.219E-03 0.412219 0.231E-02 0.006466 0.218E-04 7154.5462
120 -209.551200 0.217E-03 0.412192 0.229E-02 0.006466 0.216E-04 7188.3916
121 -209.551172 0.217E-03 0.411901 0.229E-02 0.006464 0.217E-04 7191.0901
122 -209.551167 0.216E-03 0.411838 0.228E-02 0.006463 0.215E-04 7212.9514
123 -209.551166 0.214E-03 0.411787 0.226E-02 0.006464 0.213E-04 7245.2747
124 -209.551137 0.214E-03 0.411490 0.226E-02 0.006461 0.213E-04 7278.6791
125 -209.551142 0.212E-03 0.411561 0.224E-02 0.006461 0.212E-04 7310.5365
126 -209.551123 0.211E-03 0.411321 0.222E-02 0.006460 0.211E-04 7343.5400
127 -209.551128 0.209E-03 0.411359 0.221E-02 0.006461 0.209E-04 7346.7477
128 -209.551128 0.208E-03 0.411318 0.219E-02 0.006461 0.208E-04 7379.2578
129 -209.551118 0.206E-03 0.411240 0.217E-02 0.006460 0.206E-04 7383.5140
131 -209.551108 0.203E-03 0.411161 0.214E-02 0.006459 0.203E-04 7409.1697
132 -209.551116 0.202E-03 0.411202 0.213E-02 0.006460 0.202E-04 7417.3865
133 -209.551178 0.210E-03 0.411857 0.221E-02 0.006466 0.209E-04 7421.9735
134 -209.551205 0.210E-03 0.412151 0.221E-02 0.006468 0.209E-04 7442.9285
135 -209.551226 0.210E-03 0.412358 0.221E-02 0.006471 0.209E-04 7450.1890
136 -209.551229 0.208E-03 0.412416 0.219E-02 0.006471 0.207E-04 7471.9756
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356 -209.551275 0.121E-03 0.412524 0.130E-02 0.006481 0.118E-04 10047.9736
357 -209.551269 0.121E-03 0.412455 0.130E-02 0.006481 0.118E-04 10056.3610
358 -209.551262 0.121E-03 0.412387 0.130E-02 0.006480 0.117E-04 10060.0789
359 -209.551264 0.121E-03 0.412405 0.129E-02 0.006480 0.117E-04 10073.6268
360 -209.551263 0.120E-03 0.412387 0.129E-02 0.006480 0.117E-04 10085.7912
361 -209.551253 0.120E-03 0.412278 0.129E-02 0.006479 0.117E-04 10102.3431
362 -209.551252 0.120E-03 0.412277 0.129E-02 0.006479 0.117E-04 10106.1592
363 -209.551255 0.120E-03 0.412311 0.128E-02 0.006479 0.116E-04 10114.3974
364 -209.551253 0.120E-03 0.412285 0.128E-02 0.006479 0.116E-04 10126.2513
365 -209.551252 0.119E-03 0.412270 0.128E-02 0.006479 0.116E-04 10128.4866
366 -209.551256 0.119E-03 0.412306 0.127E-02 0.006480 0.116E-04 10130.6903
367 -209.551251 0.119E-03 0.412245 0.127E-02 0.006479 0.115E-04 10139.5428
368 -209.551248 0.119E-03 0.412229 0.127E-02 0.006479 0.115E-04 10142.1306
369 -209.551245 0.118E-03 0.412215 0.127E-02 0.006478 0.115E-04 10152.2261
370 -209.551252 0.118E-03 0.412273 0.126E-02 0.006479 0.115E-04 10157.6528
371 -209.551268 0.119E-03 0.412426 0.127E-02 0.006481 0.116E-04 10176.2679
372 -209.551275 0.119E-03 0.412483 0.127E-02 0.006482 0.116E-04 10189.4620
373 -209.551265 0.119E-03 0.412373 0.127E-02 0.006481 0.116E-04 10193.4769
374 -209.551279 0.119E-03 0.412538 0.128E-02 0.006482 0.116E-04 10204.8648
375 -209.551278 0.119E-03 0.412513 0.127E-02 0.006482 0.116E-04 10208.0203
376 -209.551286 0.119E-03 0.412597 0.127E-02 0.006483 0.116E-04 10209.5191
377 -209.551287 0.119E-03 0.412601 0.127E-02 0.006483 0.115E-04 10216.1287
378 -209.551273 0.118E-03 0.412457 0.126E-02 0.006482 0.115E-04 10232.0490
379 -209.551268 0.118E-03 0.412404 0.126E-02 0.006481 0.115E-04 10242.1927
380 -209.551271 0.118E-03 0.412420 0.126E-02 0.006482 0.114E-04 10258.4092
381 -209.551266 0.117E-03 0.412371 0.126E-02 0.006481 0.114E-04 10265.8930
382 -209.551280 0.118E-03 0.412533 0.126E-02 0.006482 0.115E-04 10273.1139
383 -209.551290 0.118E-03 0.412630 0.126E-02 0.006483 0.115E-04 10279.0060
384 -209.551288 0.118E-03 0.412603 0.126E-02 0.006483 0.114E-04 10291.5600
385 -209.551290 0.117E-03 0.412625 0.126E-02 0.006483 0.114E-04 10298.8881
386 -209.551288 0.117E-03 0.412593 0.125E-02 0.006483 0.114E-04 10310.9560
387 -209.551290 0.117E-03 0.412633 0.125E-02 0.006483 0.114E-04 10323.5079
388 -209.551297 0.117E-03 0.412695 0.125E-02 0.006484 0.113E-04 10337.5492
389 -209.551291 0.117E-03 0.412632 0.125E-02 0.006484 0.113E-04 10343.2222
390 -209.551289 0.116E-03 0.412608 0.125E-02 0.006483 0.113E-04 10347.7813
392 -209.551289 0.116E-03 0.412624 0.124E-02 0.006483 0.113E-04 10356.0937
393 -209.551286 0.116E-03 0.412601 0.124E-02 0.006483 0.113E-04 10362.8140
394 -209.551280 0.116E-03 0.412540 0.124E-02 0.006482 0.112E-04 10381.5493
395 -209.551276 0.115E-03 0.412497 0.124E-02 0.006482 0.112E-04 10396.0996
398 -209.551266 0.115E-03 0.412394 0.123E-02 0.006481 0.112E-04 10409.2329
399 -209.551265 0.115E-03 0.412377 0.123E-02 0.006481 0.111E-04 10411.7471
400 -209.551271 0.115E-03 0.412454 0.123E-02 0.006481 0.111E-04 10414.4914
401 -209.551275 0.114E-03 0.412514 0.123E-02 0.006482 0.111E-04 10422.7798
402 -209.551266 0.115E-03 0.412407 0.123E-02 0.006481 0.111E-04 10427.8686
403 -209.551272 0.114E-03 0.412480 0.123E-02 0.006481 0.111E-04 10444.1055
404 -209.551267 0.114E-03 0.412421 0.122E-02 0.006481 0.110E-04 10449.4201
405 -209.551263 0.113E-03 0.412382 0.122E-02 0.006480 0.110E-04 10459.9381
406 -209.551257 0.113E-03 0.412316 0.122E-02 0.006480 0.110E-04 10472.2682
407 -209.551254 0.113E-03 0.412282 0.121E-02 0.006480 0.109E-04 10474.7554
409 -209.551247 0.113E-03 0.412208 0.121E-02 0.006479 0.109E-04 10481.7298
410 -209.551249 0.112E-03 0.412222 0.121E-02 0.006479 0.109E-04 10485.8024
411 -209.551252 0.112E-03 0.412253 0.120E-02 0.006479 0.109E-04 10499.0291
412 -209.551256 0.112E-03 0.412307 0.120E-02 0.006480 0.108E-04 10502.5972
413 -209.551251 0.112E-03 0.412262 0.120E-02 0.006479 0.108E-04 10510.1053
414 -209.551249 0.111E-03 0.412241 0.120E-02 0.006479 0.108E-04 10513.5224
415 -209.551252 0.111E-03 0.412267 0.119E-02 0.006479 0.108E-04 10517.4735
416 -209.551254 0.111E-03 0.412299 0.119E-02 0.006479 0.107E-04 10519.1963
417 -209.551255 0.111E-03 0.412311 0.119E-02 0.006480 0.107E-04 10522.5812
418 -209.551253 0.110E-03 0.412281 0.119E-02 0.006479 0.107E-04 10535.2016
419 -209.551254 0.110E-03 0.412292 0.118E-02 0.006479 0.107E-04 10536.3879
420 -209.551249 0.110E-03 0.412241 0.118E-02 0.006479 0.107E-04 10548.3718
421 -209.551238 0.110E-03 0.412119 0.119E-02 0.006478 0.107E-04 10561.8949
422 -209.551235 0.110E-03 0.412085 0.118E-02 0.006478 0.107E-04 10574.3006
423 -209.551235 0.110E-03 0.412097 0.118E-02 0.006478 0.106E-04 10588.5169
425 -209.551240 0.110E-03 0.412160 0.118E-02 0.006478 0.106E-04 10594.5347
426 -209.551245 0.110E-03 0.412220 0.118E-02 0.006478 0.106E-04 10601.3316
427 -209.551246 0.109E-03 0.412237 0.118E-02 0.006478 0.106E-04 10602.5395
428 -209.551241 0.109E-03 0.412185 0.117E-02 0.006478 0.106E-04 10605.1382
429 -209.551246 0.109E-03 0.412237 0.117E-02 0.006478 0.106E-04 10607.4599
430 -209.551247 0.109E-03 0.412258 0.117E-02 0.006478 0.105E-04 10627.9863
432 -209.551260 0.108E-03 0.412381 0.117E-02 0.006480 0.105E-04 10642.2632
433 -209.551265 0.108E-03 0.412441 0.116E-02 0.006480 0.104E-04 10643.7088
434 -209.551263 0.108E-03 0.412400 0.116E-02 0.006480 0.104E-04 10645.5695
435 -209.551267 0.108E-03 0.412428 0.116E-02 0.006481 0.104E-04 10647.6420
436 -209.551266 0.107E-03 0.412426 0.116E-02 0.006481 0.104E-04 10655.7213
437 -209.551270 0.107E-03 0.412448 0.115E-02 0.006481 0.104E-04 10661.9952
438 -209.551262 0.107E-03 0.412371 0.115E-02 0.006480 0.104E-04 10669.2860
439 -209.551255 0.107E-03 0.412295 0.115E-02 0.006480 0.104E-04 10674.9196
440 -209.551249 0.107E-03 0.412234 0.115E-02 0.006479 0.104E-04 10687.7394
441 -209.551248 0.107E-03 0.412227 0.115E-02 0.006479 0.103E-04 10695.4249
442 -209.551244 0.107E-03 0.412183 0.115E-02 0.006479 0.103E-04 10708.4100
444 -209.551237 0.107E-03 0.412113 0.115E-02 0.006478 0.103E-04 10711.8241
445 -209.551245 0.107E-03 0.412220 0.115E-02 0.006478 0.103E-04 10714.6062
446 -209.551247 0.106E-03 0.412248 0.115E-02 0.006478 0.103E-04 10725.1122
448 -209.551239 0.106E-03 0.412162 0.114E-02 0.006478 0.102E-04 10727.9170
449 -209.551240 0.106E-03 0.412169 0.114E-02 0.006478 0.102E-04 10731.2791
450 -209.551233 0.106E-03 0.412090 0.114E-02 0.006477 0.102E-04 10734.7093
451 -209.551243 0.106E-03 0.412206 0.114E-02 0.006478 0.102E-04 10740.3629
452 -209.551237 0.106E-03 0.412139 0.114E-02 0.006477 0.102E-04 10752.0463
453 -209.551232 0.106E-03 0.412084 0.114E-02 0.006477 0.102E-04 10759.5393
454 -209.551227 0.106E-03 0.412030 0.114E-02 0.006477 0.102E-04 10773.3660
455 -209.551221 0.106E-03 0.411971 0.114E-02 0.006476 0.102E-04 10779.8701
456 -209.551218 0.106E-03 0.411930 0.114E-02 0.006476 0.102E-04 10789.1042
457 -209.551226 0.106E-03 0.412036 0.114E-02 0.006476 0.102E-04 10792.9389
459 -209.551233 0.105E-03 0.412100 0.114E-02 0.006477 0.102E-04 10800.7105
461 -209.551240 0.105E-03 0.412177 0.113E-02 0.006478 0.102E-04 10803.3053
462 -209.551244 0.105E-03 0.412221 0.113E-02 0.006478 0.101E-04 10815.6158
463 -209.551243 0.105E-03 0.412204 0.113E-02 0.006478 0.101E-04 10819.7193
464 -209.551243 0.105E-03 0.412207 0.113E-02 0.006478 0.101E-04 10824.8083
466 -209.551245 0.105E-03 0.412227 0.113E-02 0.006478 0.101E-04 10826.4664
467 -209.551239 0.105E-03 0.412161 0.113E-02 0.006478 0.101E-04 10838.3058
469 -209.551235 0.105E-03 0.412125 0.113E-02 0.006477 0.101E-04 10842.8928
471 -209.551237 0.104E-03 0.412135 0.113E-02 0.006478 0.101E-04 10846.1427
472 -209.551236 0.104E-03 0.412114 0.112E-02 0.006477 0.101E-04 10853.7854
473 -209.551240 0.104E-03 0.412156 0.112E-02 0.006478 0.101E-04 10863.5198
474 -209.551242 0.104E-03 0.412177 0.112E-02 0.006478 0.100E-04 10876.3828
475 -209.551238 0.104E-03 0.412130 0.112E-02 0.006478 0.100E-04 10881.6688
477 -209.551231 0.103E-03 0.412057 0.111E-02 0.006477 0.999E-05 10884.9903
478 -209.551231 0.103E-03 0.412046 0.111E-02 0.006477 0.997E-05 10889.0196
479 -209.551232 0.103E-03 0.412056 0.111E-02 0.006477 0.995E-05 10893.6985
480 -209.551243 0.103E-03 0.412164 0.111E-02 0.006478 0.999E-05 10903.5522
481 -209.551244 0.103E-03 0.412185 0.111E-02 0.006478 0.997E-05 10909.3182
482 -209.551238 0.103E-03 0.412125 0.111E-02 0.006478 0.997E-05 10916.6751
483 -209.551243 0.103E-03 0.412192 0.111E-02 0.006478 0.996E-05 10922.9652
484 -209.551242 0.103E-03 0.412172 0.111E-02 0.006478 0.994E-05 10929.6155
485 -209.551250 0.103E-03 0.412256 0.111E-02 0.006479 0.995E-05 10937.0029
486 -209.551250 0.103E-03 0.412272 0.111E-02 0.006479 0.993E-05 10941.5821
487 -209.551249 0.103E-03 0.412258 0.110E-02 0.006479 0.991E-05 10950.1816
488 -209.551245 0.102E-03 0.412221 0.110E-02 0.006478 0.986E-05 10953.8217
489 -209.551247 0.102E-03 0.412246 0.110E-02 0.006478 0.985E-05 10966.6388
490 -209.551247 0.102E-03 0.412243 0.110E-02 0.006478 0.983E-05 10972.3274
491 -209.551247 0.102E-03 0.412248 0.109E-02 0.006478 0.981E-05 10979.9956
492 -209.551245 0.101E-03 0.412220 0.109E-02 0.006478 0.979E-05 10986.9022
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
6.478206462970018E-003
-------
.. >>>>> [ RES MEM : 4.738026 GB ] [ VIRT MEM : 16.338184 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16279.540795 s ] [ CPU TIME: 2071643.772594 s ] <<<<< ..
* Number of generators 2621419
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.719391 GB ] [ VIRT MEM : 16.318649 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16279.601847 s ] [ CPU TIME: 2071651.584273 s ] <<<<< ..
* Number of selectors 2621419
* pt2_n_tasks_max 263
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9301443950751207
Summary at N_det = 2621440
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -209.50046079
# PT2 -0.05078378 0.00010138
# rPT2 -0.05045691 0.00010073
#
# E+PT2 -209.55124458 0.00010138
# E+rPT2 -209.55091771 0.00010073
# ============ =============================
N_det = 2621440
N_states = 1
* State 1
< S^2 > = 2.710817213145824E-003
E = -209.500460794936
Variance = 0.412219613303621 +/- 1.092644085413751E-003
PT norm = 8.048730622259648E-002 +/- 6.079954908654475E-005
PT2 = -5.078378443320239E-002 +/- 1.013775181854162E-004
rPT2 = -5.045691412600975E-002 +/- 1.007250008340305E-004
E+PT2 = -209.551244579369 +/- 1.013775181854162E-004
E+rPT2 = -209.550917709062 +/- 1.007250008340305E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.275575866652
Ven = -810.274278232926
Vee = 230.160229666298
Vecp = 0.000000000000000E+000
T = 209.338011905040
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0568 -209.58565707
-0.0633 -209.58664506
-0.0704 -209.58708185
-0.0785 -209.58716832
-0.0885 -209.58714391
-0.1020 -209.58617621
-0.1208 -209.58441451
=========== ===================
* Number of unique alpha determinants 329419
* Number of unique beta determinants 329416
.. >>>>> [ RES MEM : 4.906143 GB ] [ VIRT MEM : 17.365898 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16358.505275 s ] [ CPU TIME: 2081374.779461 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) 9.072992160916328
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -209.5004607949 0.002711 0.136E-02
1 -209.5105340225 0.002575 0.181E-03
2 -209.5107934680 0.002686 0.148E-04
3 -209.5108327905 0.002731 0.155E-05
4 -209.5108408478 0.002741 0.343E-06
5 -209.5108430649 0.002743 0.100E-06
6 -209.5108436721 0.002745 0.249E-07
7 -209.5108438212 0.002746 0.574E-08
8 -209.5108438525 0.002746 0.124E-08
9 -209.5108438591 0.002746 0.273E-09
10 -209.5108438605 0.002746 0.633E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 10.654678 GB ] [ VIRT MEM : 24.711613 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17128.264053 s ] [ CPU TIME: 2177044.061286 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.185883 GB ] [ VIRT MEM : 17.664722 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17128.796049 s ] [ CPU TIME: 2177056.607355 s ] <<<<< ..
* Energy of state 1 -209.5108438605328
* S^2 of state 1 0.2746212859241683E-02
* Saved determinants 5242880
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 4.740658 GB ] [ VIRT MEM : 17.192024 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17159.161868 s ] [ CPU TIME: 2177356.778209 s ] <<<<< ..
* Number of generators 5242853
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.805115 GB ] [ VIRT MEM : 16.855618 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17160.701690 s ] [ CPU TIME: 2177497.435552 s ] <<<<< ..
* Number of selectors 5242853
* pt2_n_tasks_max 525
* PT2 Energy denominator -209.5108438605328
.. >>>>> [ RES MEM : 5.511215 GB ] [ VIRT MEM : 17.605625 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17162.397704 s ] [ CPU TIME: 2177708.686767 s ] <<<<< ..
* Number of generators 5242853
* Number of comb teeth 100
.. >>>>> [ RES MEM : 5.550240 GB ] [ VIRT MEM : 17.644691 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17162.472144 s ] [ CPU TIME: 2177713.169952 s ] <<<<< ..
* Number of selectors 5242853
* pt2_n_tasks_max 525
* Number of tasks 5656470
* Number of fragmented tasks 10163
* Number of threads for PT2 128
* Memory (Gb) 37.25519636761397
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -209.554643 0.321E-02 0.359025 0.348E-01 0.005531 0.307E-03 3886.7383
4 -209.554374 0.216E-02 0.356952 0.235E-01 0.005494 0.205E-03 4719.7294
5 -209.554475 0.163E-02 0.358106 0.178E-01 0.005502 0.155E-03 5439.5920
6 -209.554562 0.132E-02 0.360111 0.145E-01 0.005497 0.125E-03 6182.1552
7 -209.554610 0.110E-02 0.361795 0.122E-01 0.005489 0.105E-03 6661.6135
8 -209.555146 0.109E-02 0.368163 0.124E-01 0.005530 0.978E-04 7411.0274
9 -209.554763 0.104E-02 0.363801 0.118E-01 0.005495 0.952E-04 8100.2896
10 -209.555001 0.956E-03 0.366425 0.108E-01 0.005514 0.867E-04 8186.4131
11 -209.554740 0.911E-03 0.363653 0.102E-01 0.005489 0.834E-04 8304.3808
12 -209.554545 0.854E-03 0.361972 0.945E-02 0.005465 0.802E-04 8754.5220
13 -209.554250 0.830E-03 0.358873 0.914E-02 0.005439 0.779E-04 8885.3581
14 -209.554097 0.783E-03 0.357289 0.860E-02 0.005423 0.737E-04 9242.0308
15 -209.554069 0.729E-03 0.356382 0.805E-02 0.005428 0.686E-04 9594.0324
16 -209.554209 0.682E-03 0.357597 0.755E-02 0.005444 0.635E-04 9674.9550
17 -209.554249 0.641E-03 0.357980 0.710E-02 0.005447 0.597E-04 9797.3407
18 -209.554152 0.612E-03 0.357070 0.675E-02 0.005436 0.571E-04 9993.4040
19 -209.554201 0.582E-03 0.357964 0.645E-02 0.005437 0.543E-04 10514.8070
20 -209.554520 0.640E-03 0.362106 0.742E-02 0.005460 0.564E-04 11013.7221
21 -209.554578 0.611E-03 0.362917 0.710E-02 0.005464 0.538E-04 11082.4218
22 -209.554681 0.593E-03 0.363911 0.688E-02 0.005476 0.524E-04 11232.6552
23 -209.554792 0.578E-03 0.365350 0.673E-02 0.005483 0.507E-04 11338.3417
24 -209.554732 0.556E-03 0.364393 0.651E-02 0.005481 0.486E-04 11583.5132
25 -209.555009 0.602E-03 0.366757 0.669E-02 0.005514 0.567E-04 11688.0794
26 -209.555118 0.588E-03 0.368216 0.659E-02 0.005521 0.550E-04 11775.6437
27 -209.555119 0.567E-03 0.368203 0.635E-02 0.005522 0.532E-04 12220.7160
28 -209.555075 0.548E-03 0.367452 0.617E-02 0.005522 0.512E-04 12579.8052
29 -209.555020 0.535E-03 0.367246 0.595E-02 0.005513 0.509E-04 12896.6196
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685 -209.555246 0.966E-04 0.367984 0.105E-02 0.005553 0.925E-05 32396.3743
686 -209.555246 0.965E-04 0.367987 0.104E-02 0.005553 0.924E-05 32403.9542
687 -209.555246 0.963E-04 0.367976 0.104E-02 0.005553 0.922E-05 32413.6274
688 -209.555247 0.962E-04 0.367996 0.104E-02 0.005553 0.921E-05 32421.4512
690 -209.555248 0.960E-04 0.368004 0.104E-02 0.005553 0.919E-05 32425.5363
691 -209.555247 0.958E-04 0.368002 0.104E-02 0.005553 0.917E-05 32428.7021
692 -209.555248 0.957E-04 0.368006 0.104E-02 0.005553 0.916E-05 32430.9719
693 -209.555250 0.956E-04 0.368036 0.104E-02 0.005553 0.915E-05 32447.8286
694 -209.555258 0.958E-04 0.368116 0.104E-02 0.005554 0.918E-05 32459.8043
695 -209.555256 0.957E-04 0.368089 0.104E-02 0.005554 0.917E-05 32471.9039
698 -209.555249 0.953E-04 0.368013 0.103E-02 0.005554 0.913E-05 32480.1400
699 -209.555250 0.952E-04 0.368027 0.103E-02 0.005554 0.912E-05 32484.5137
700 -209.555258 0.954E-04 0.368101 0.103E-02 0.005554 0.914E-05 32498.1157
701 -209.555259 0.952E-04 0.368117 0.103E-02 0.005554 0.913E-05 32505.3174
702 -209.555253 0.952E-04 0.368061 0.103E-02 0.005554 0.913E-05 32510.6271
703 -209.555252 0.951E-04 0.368047 0.103E-02 0.005554 0.912E-05 32526.4399
706 -209.555266 0.951E-04 0.368200 0.103E-02 0.005555 0.912E-05 32532.3501
707 -209.555266 0.950E-04 0.368198 0.103E-02 0.005555 0.910E-05 32555.4406
709 -209.555267 0.948E-04 0.368202 0.103E-02 0.005555 0.909E-05 32569.1892
710 -209.555265 0.947E-04 0.368180 0.102E-02 0.005555 0.908E-05 32590.1101
711 -209.555268 0.947E-04 0.368212 0.102E-02 0.005555 0.908E-05 32606.4031
713 -209.555268 0.944E-04 0.368216 0.102E-02 0.005555 0.906E-05 32632.2072
715 -209.555279 0.946E-04 0.368331 0.102E-02 0.005556 0.908E-05 32645.6497
716 -209.555278 0.945E-04 0.368316 0.102E-02 0.005556 0.906E-05 32658.9851
718 -209.555270 0.943E-04 0.368235 0.102E-02 0.005556 0.905E-05 32684.4654
719 -209.555272 0.942E-04 0.368262 0.102E-02 0.005556 0.904E-05 32707.9967
720 -209.555273 0.941E-04 0.368275 0.102E-02 0.005556 0.903E-05 32712.9077
721 -209.555273 0.940E-04 0.368275 0.102E-02 0.005556 0.902E-05 32716.2062
722 -209.555270 0.939E-04 0.368251 0.101E-02 0.005555 0.901E-05 32733.1787
724 -209.555275 0.939E-04 0.368292 0.101E-02 0.005556 0.902E-05 32738.1330
725 -209.555273 0.938E-04 0.368268 0.101E-02 0.005556 0.901E-05 32747.4317
726 -209.555272 0.937E-04 0.368256 0.101E-02 0.005556 0.899E-05 32758.9449
728 -209.555278 0.934E-04 0.368328 0.101E-02 0.005556 0.897E-05 32764.0271
729 -209.555280 0.933E-04 0.368350 0.101E-02 0.005557 0.897E-05 32765.7668
730 -209.555281 0.932E-04 0.368359 0.101E-02 0.005557 0.895E-05 32770.7616
731 -209.555286 0.932E-04 0.368417 0.101E-02 0.005557 0.895E-05 32784.0508
734 -209.555282 0.931E-04 0.368368 0.101E-02 0.005557 0.894E-05 32793.8257
735 -209.555283 0.929E-04 0.368384 0.100E-02 0.005557 0.893E-05 32819.0756
737 -209.555287 0.930E-04 0.368424 0.100E-02 0.005557 0.893E-05 32824.8559
738 -209.555286 0.928E-04 0.368419 0.100E-02 0.005557 0.892E-05 32836.1761
740 -209.555281 0.927E-04 0.368361 0.100E-02 0.005557 0.890E-05 32846.5758
741 -209.555275 0.928E-04 0.368293 0.100E-02 0.005556 0.891E-05 32869.2886
742 -209.555272 0.927E-04 0.368261 0.100E-02 0.005556 0.890E-05 32875.6795
743 -209.555273 0.925E-04 0.368267 0.999E-03 0.005556 0.889E-05 32887.7046
744 -209.555273 0.924E-04 0.368269 0.998E-03 0.005556 0.888E-05 32893.7909
745 -209.555277 0.924E-04 0.368305 0.997E-03 0.005556 0.887E-05 32900.3001
746 -209.555275 0.923E-04 0.368294 0.996E-03 0.005556 0.886E-05 32923.2421
747 -209.555270 0.923E-04 0.368239 0.996E-03 0.005556 0.887E-05 32946.2328
748 -209.555272 0.922E-04 0.368265 0.995E-03 0.005556 0.886E-05 32964.3757
751 -209.555268 0.922E-04 0.368232 0.996E-03 0.005555 0.886E-05 32969.5044
752 -209.555267 0.921E-04 0.368225 0.995E-03 0.005555 0.884E-05 32975.0880
753 -209.555272 0.921E-04 0.368271 0.995E-03 0.005556 0.885E-05 32977.1140
754 -209.555273 0.920E-04 0.368290 0.994E-03 0.005556 0.884E-05 32990.0258
756 -209.555272 0.918E-04 0.368273 0.992E-03 0.005556 0.882E-05 32993.9812
757 -209.555270 0.917E-04 0.368249 0.991E-03 0.005555 0.881E-05 33006.4719
758 -209.555270 0.916E-04 0.368244 0.989E-03 0.005555 0.880E-05 33016.9705
760 -209.555269 0.914E-04 0.368221 0.987E-03 0.005555 0.878E-05 33034.9906
761 -209.555268 0.913E-04 0.368208 0.986E-03 0.005555 0.877E-05 33043.0329
762 -209.555265 0.912E-04 0.368173 0.985E-03 0.005555 0.876E-05 33049.2707
763 -209.555263 0.911E-04 0.368146 0.984E-03 0.005555 0.875E-05 33052.5815
764 -209.555260 0.910E-04 0.368119 0.983E-03 0.005555 0.874E-05 33067.7392
766 -209.555255 0.909E-04 0.368064 0.982E-03 0.005554 0.873E-05 33071.8515
767 -209.555260 0.908E-04 0.368110 0.981E-03 0.005555 0.873E-05 33078.8175
768 -209.555255 0.908E-04 0.368062 0.981E-03 0.005554 0.872E-05 33093.0409
769 -209.555254 0.907E-04 0.368046 0.980E-03 0.005554 0.871E-05 33097.8528
770 -209.555250 0.907E-04 0.368003 0.980E-03 0.005554 0.871E-05 33119.7425
772 -209.555253 0.906E-04 0.368047 0.979E-03 0.005554 0.869E-05 33136.5034
773 -209.555248 0.906E-04 0.367990 0.979E-03 0.005553 0.870E-05 33143.4705
774 -209.555243 0.906E-04 0.367945 0.979E-03 0.005553 0.869E-05 33146.4722
775 -209.555249 0.906E-04 0.368012 0.980E-03 0.005554 0.870E-05 33169.2230
776 -209.555249 0.905E-04 0.368009 0.979E-03 0.005554 0.869E-05 33174.0993
777 -209.555246 0.905E-04 0.367981 0.978E-03 0.005553 0.868E-05 33177.1918
778 -209.555251 0.905E-04 0.368035 0.978E-03 0.005554 0.868E-05 33182.4830
779 -209.555249 0.904E-04 0.368015 0.977E-03 0.005554 0.868E-05 33196.1572
781 -209.555250 0.902E-04 0.368025 0.975E-03 0.005554 0.865E-05 33203.5301
782 -209.555245 0.902E-04 0.367971 0.975E-03 0.005553 0.866E-05 33208.7357
783 -209.555242 0.901E-04 0.367944 0.974E-03 0.005553 0.865E-05 33221.1192
785 -209.555238 0.900E-04 0.367889 0.973E-03 0.005553 0.863E-05 33223.2522
786 -209.555238 0.899E-04 0.367893 0.972E-03 0.005553 0.862E-05 33237.1887
787 -209.555244 0.899E-04 0.367963 0.973E-03 0.005553 0.862E-05 33247.8456
789 -209.555248 0.899E-04 0.367990 0.972E-03 0.005553 0.862E-05 33253.5179
790 -209.555243 0.899E-04 0.367936 0.972E-03 0.005553 0.862E-05 33259.6692
791 -209.555238 0.899E-04 0.367883 0.973E-03 0.005553 0.862E-05 33272.3506
794 -209.555234 0.893E-04 0.367842 0.966E-03 0.005552 0.856E-05 33281.1318
795 -209.555234 0.891E-04 0.367839 0.965E-03 0.005552 0.855E-05 33288.6693
796 -209.555236 0.891E-04 0.367862 0.964E-03 0.005553 0.854E-05 33298.5028
797 -209.555238 0.890E-04 0.367880 0.963E-03 0.005553 0.853E-05 33305.3361
798 -209.555237 0.889E-04 0.367867 0.962E-03 0.005553 0.852E-05 33308.9614
799 -209.555242 0.889E-04 0.367922 0.962E-03 0.005553 0.853E-05 33328.8355
800 -209.555242 0.888E-04 0.367916 0.961E-03 0.005553 0.852E-05 33350.0671
801 -209.555241 0.887E-04 0.367906 0.960E-03 0.005553 0.851E-05 33357.0511
802 -209.555241 0.886E-04 0.367907 0.959E-03 0.005553 0.850E-05 33366.1378
803 -209.555239 0.885E-04 0.367882 0.958E-03 0.005553 0.849E-05 33369.8081
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
5.552851807983311E-003
-------
.. >>>>> [ RES MEM : 8.281872 GB ] [ VIRT MEM : 20.163246 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50552.340800 s ] [ CPU TIME: 6431337.504390 s ] <<<<< ..
* Number of generators 5242853
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 8.283283 GB ] [ VIRT MEM : 20.163246 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50552.447906 s ] [ CPU TIME: 6431338.241993 s ] <<<<< ..
* Number of selectors 5242853
* pt2_n_tasks_max 525
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9392193204335226
Summary at N_det = 5242880
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -209.51084386
# PT2 -0.04439497 0.00008852
# rPT2 -0.04414981 0.00008803
#
# E+PT2 -209.55523883 0.00008852
# E+rPT2 -209.55499367 0.00008803
# ============ =============================
N_det = 5242880
N_states = 1
* State 1
< S^2 > = 2.746212859241683E-003
E = -209.510843860533
Variance = 0.367881988750317 +/- 9.578547009303959E-004
PT norm = 7.451745975261979E-002 +/- 5.699228648188129E-005
PT2 = -4.439496507953845E-002 +/- 8.852316447980162E-005
rPT2 = -4.414980773980835E-002 +/- 8.803432293055212E-005
E+PT2 = -209.555238825612 +/- 8.852316447980162E-005
E+rPT2 = -209.554993668273 +/- 8.803432293055212E-005
-----
Energy components
=================
State 1
---------
Vnn = 161.275575866652
Ven = -810.286972534344
Vee = 230.139137635956
Vecp = 0.000000000000000E+000
T = 209.361415171203
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0505 -209.58352542
-0.0568 -209.58450749
-0.0633 -209.58547262
-0.0704 -209.58610214
-0.0785 -209.58642860
-0.0885 -209.58660149
-0.1020 -209.58599755
=========== ===================
* Number of unique alpha determinants 554120
* Number of unique beta determinants 554066
.. >>>>> [ RES MEM : 7.419407 GB ] [ VIRT MEM : 20.478783 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50970.093295 s ] [ CPU TIME: 6477773.067050 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) 17.59618288651109
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -209.5108438605 0.002746 0.127E-02
1 -209.5205081916 0.002528 0.167E-03
2 -209.5207599796 0.002636 0.144E-04
3 -209.5207973680 0.002678 0.149E-05
4 -209.5208050290 0.002686 0.325E-06
5 -209.5208071387 0.002685 0.100E-06
6 -209.5208077660 0.002687 0.286E-07
7 -209.5208079421 0.002688 0.731E-08
8 -209.5208079841 0.002688 0.175E-08
9 -209.5208079937 0.002688 0.435E-09
10 -209.5208079960 0.002688 0.118E-09
11 -209.5208079967 0.002688 0.338E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 18.764500 GB ] [ VIRT MEM : 34.486603 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 55355.724633 s ] [ CPU TIME: 6982298.198261 s ] <<<<< ..
.. >>>>> [ RES MEM : 7.280067 GB ] [ VIRT MEM : 20.306896 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 55356.824890 s ] [ CPU TIME: 6982307.606061 s ] <<<<< ..
* Energy of state 1 -209.5208079967024
* S^2 of state 1 0.2688075709590477E-02
* Saved determinants 10485760
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 7.270454 GB ] [ VIRT MEM : 20.306896 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 55422.857908 s ] [ CPU TIME: 6982875.107098 s ] <<<<< ..
* Number of generators 10485732
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 6.683186 GB ] [ VIRT MEM : 18.646217 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 55426.324154 s ] [ CPU TIME: 6983095.389097 s ] <<<<< ..
* Number of selectors 10485732
* pt2_n_tasks_max 638
* PT2 Energy denominator -209.5208079967024
.. >>>>> [ RES MEM : 8.260033 GB ] [ VIRT MEM : 20.335678 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 55431.195599 s ] [ CPU TIME: 6983599.703701 s ] <<<<< ..
* Number of generators 10485732
* Number of comb teeth 100
.. >>>>> [ RES MEM : 8.260033 GB ] [ VIRT MEM : 20.335678 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 55431.419288 s ] [ CPU TIME: 6983599.927216 s ] <<<<< ..
* Number of selectors 10485732
* pt2_n_tasks_max 638
* Number of tasks 10972618
* Number of fragmented tasks 10530
* Number of threads for PT2 128
* Memory (Gb) 37.83436991140246
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -209.560906 0.971E-03 0.340041 0.722E-02 0.004897 0.121E-03 7754.6165
4 -209.560193 0.100E-02 0.332881 0.915E-02 0.004819 0.115E-03 9431.6909
5 -209.559230 0.128E-02 0.323284 0.124E-01 0.004723 0.134E-03 10827.8973
6 -209.559133 0.104E-02 0.322045 0.101E-01 0.004719 0.108E-03 12236.8699
7 -209.559041 0.865E-03 0.321944 0.839E-02 0.004704 0.905E-04 13222.1341
8 -209.559394 0.830E-03 0.327032 0.895E-02 0.004730 0.823E-04 14625.1069
9 -209.559313 0.735E-03 0.326096 0.791E-02 0.004722 0.735E-04 15940.9227
10 -209.559076 0.698E-03 0.322905 0.775E-02 0.004708 0.669E-04 16109.6681
11 -209.559689 0.886E-03 0.329282 0.954E-02 0.004769 0.869E-04 16329.1385
12 -209.559974 0.858E-03 0.332159 0.917E-02 0.004797 0.841E-04 17107.0398
13 -209.559699 0.841E-03 0.329288 0.895E-02 0.004770 0.827E-04 17379.4121
14 -209.559871 0.798E-03 0.332035 0.874E-02 0.004777 0.767E-04 18144.6877
15 -209.559855 0.742E-03 0.332065 0.813E-02 0.004774 0.714E-04 18908.2037
16 -209.559774 0.698E-03 0.331349 0.763E-02 0.004765 0.674E-04 18993.6748
17 -209.559713 0.661E-03 0.330588 0.724E-02 0.004759 0.636E-04 19222.1201
18 -209.559661 0.625E-03 0.329734 0.687E-02 0.004757 0.600E-04 19759.5289
19 -209.559702 0.592E-03 0.330362 0.653E-02 0.004758 0.567E-04 20696.9013
20 -209.559532 0.589E-03 0.328573 0.646E-02 0.004741 0.566E-04 21628.4321
21 -209.559708 0.587E-03 0.330569 0.647E-02 0.004758 0.563E-04 21743.3592
22 -209.559840 0.576E-03 0.331355 0.621E-02 0.004777 0.569E-04 22024.9000
23 -209.559737 0.559E-03 0.330270 0.603E-02 0.004766 0.552E-04 22291.9367
24 -209.559516 0.579E-03 0.327897 0.625E-02 0.004745 0.570E-04 22678.3401
25 -209.559616 0.565E-03 0.329109 0.611E-02 0.004753 0.552E-04 22889.4772
26 -209.559605 0.542E-03 0.328903 0.588E-02 0.004752 0.530E-04 23080.8938
27 -209.559535 0.527E-03 0.327986 0.573E-02 0.004747 0.512E-04 23904.2733
28 -209.559375 0.532E-03 0.326350 0.576E-02 0.004731 0.521E-04 24610.4532
29 -209.559262 0.525E-03 0.324926 0.573E-02 0.004723 0.507E-04 25142.7814
30 -209.559276 0.507E-03 0.325046 0.554E-02 0.004725 0.490E-04 25767.6193
31 -209.559222 0.494E-03 0.324728 0.538E-02 0.004717 0.480E-04 25987.8929
32 -209.559212 0.477E-03 0.324386 0.518E-02 0.004718 0.467E-04 26562.7747
33 -209.559257 0.464E-03 0.325168 0.508E-02 0.004719 0.452E-04 26767.8405
34 -209.559247 0.449E-03 0.324900 0.492E-02 0.004720 0.439E-04 27416.2351
35 -209.559343 0.447E-03 0.325933 0.489E-02 0.004728 0.435E-04 27628.4512
36 -209.559410 0.440E-03 0.326889 0.485E-02 0.004732 0.425E-04 27868.0233
37 -209.559400 0.428E-03 0.327010 0.471E-02 0.004729 0.415E-04 28064.6525
38 -209.559392 0.416E-03 0.327035 0.458E-02 0.004728 0.403E-04 28215.7602
39 -209.559442 0.408E-03 0.327458 0.448E-02 0.004735 0.398E-04 28425.0087
40 -209.559481 0.400E-03 0.327977 0.440E-02 0.004738 0.389E-04 28635.9479
41 -209.559415 0.394E-03 0.327403 0.433E-02 0.004729 0.385E-04 29092.5775
42 -209.559264 0.413E-03 0.325786 0.453E-02 0.004714 0.403E-04 29539.8865
43 -209.559096 0.437E-03 0.324026 0.476E-02 0.004698 0.427E-04 30013.7255
44 -209.559089 0.427E-03 0.324012 0.465E-02 0.004696 0.418E-04 30119.0080
45 -209.559057 0.417E-03 0.323720 0.454E-02 0.004692 0.407E-04 30326.8561
46 -209.559048 0.408E-03 0.323595 0.444E-02 0.004691 0.398E-04 30422.9811
47 -209.559044 0.399E-03 0.323712 0.434E-02 0.004689 0.391E-04 30774.4496
48 -209.558967 0.397E-03 0.322786 0.435E-02 0.004683 0.387E-04 30951.4424
49 -209.558886 0.398E-03 0.321906 0.436E-02 0.004675 0.386E-04 31162.9619
50 -209.558907 0.390E-03 0.322156 0.428E-02 0.004676 0.378E-04 31412.9585
51 -209.558871 0.384E-03 0.321749 0.421E-02 0.004673 0.372E-04 31613.8364
52 -209.558899 0.378E-03 0.322010 0.414E-02 0.004677 0.365E-04 31813.5160
53 -209.558928 0.372E-03 0.322369 0.408E-02 0.004679 0.359E-04 31892.6509
54 -209.558903 0.366E-03 0.322032 0.402E-02 0.004677 0.352E-04 32057.9540
55 -209.558891 0.358E-03 0.321811 0.393E-02 0.004677 0.345E-04 32210.0651
56 -209.558921 0.353E-03 0.322005 0.387E-02 0.004681 0.341E-04 32266.8706
57 -209.558940 0.347E-03 0.322235 0.380E-02 0.004683 0.335E-04 32280.7926
58 -209.558911 0.342E-03 0.321947 0.375E-02 0.004680 0.331E-04 32480.3308
59 -209.558991 0.346E-03 0.322866 0.380E-02 0.004686 0.332E-04 32495.8108
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1155 -209.559272 0.813E-04 0.325967 0.875E-03 0.004712 0.783E-05 71905.7687
1157 -209.559274 0.811E-04 0.325971 0.874E-03 0.004712 0.782E-05 71907.0561
1158 -209.559272 0.811E-04 0.325956 0.873E-03 0.004712 0.782E-05 71912.8517
1159 -209.559269 0.811E-04 0.325920 0.873E-03 0.004712 0.781E-05 71955.7240
1162 -209.559266 0.809E-04 0.325882 0.871E-03 0.004712 0.780E-05 71958.5381
1163 -209.559267 0.808E-04 0.325889 0.870E-03 0.004712 0.779E-05 71982.1090
1164 -209.559266 0.807E-04 0.325879 0.870E-03 0.004712 0.778E-05 72000.3889
1165 -209.559266 0.807E-04 0.325875 0.869E-03 0.004712 0.778E-05 72014.4880
1166 -209.559265 0.806E-04 0.325871 0.868E-03 0.004711 0.777E-05 72022.0140
1167 -209.559264 0.805E-04 0.325856 0.867E-03 0.004711 0.776E-05 72046.1586
1169 -209.559268 0.805E-04 0.325901 0.867E-03 0.004712 0.776E-05 72056.0218
1170 -209.559265 0.805E-04 0.325871 0.866E-03 0.004712 0.776E-05 72059.2361
1171 -209.559264 0.804E-04 0.325852 0.866E-03 0.004711 0.775E-05 72093.2092
1173 -209.559267 0.803E-04 0.325875 0.865E-03 0.004712 0.774E-05 72096.2594
1174 -209.559266 0.803E-04 0.325868 0.864E-03 0.004712 0.774E-05 72101.9527
1175 -209.559267 0.802E-04 0.325882 0.864E-03 0.004712 0.773E-05 72119.9124
1176 -209.559269 0.802E-04 0.325905 0.863E-03 0.004712 0.773E-05 72139.9514
1178 -209.559267 0.800E-04 0.325892 0.862E-03 0.004712 0.771E-05 72149.6022
1179 -209.559269 0.800E-04 0.325911 0.861E-03 0.004712 0.771E-05 72164.0068
1180 -209.559266 0.800E-04 0.325883 0.861E-03 0.004711 0.771E-05 72187.2987
1183 -209.559274 0.796E-04 0.325979 0.858E-03 0.004712 0.767E-05 72192.9277
1184 -209.559275 0.796E-04 0.325989 0.858E-03 0.004712 0.767E-05 72203.8850
1185 -209.559271 0.796E-04 0.325949 0.858E-03 0.004712 0.767E-05 72212.5851
1186 -209.559273 0.796E-04 0.325969 0.857E-03 0.004712 0.766E-05 72233.6647
1188 -209.559271 0.796E-04 0.325949 0.857E-03 0.004712 0.766E-05 72257.5437
1189 -209.559271 0.795E-04 0.325951 0.857E-03 0.004712 0.766E-05 72276.3046
1190 -209.559272 0.794E-04 0.325965 0.856E-03 0.004712 0.765E-05 72285.6418
1191 -209.559272 0.794E-04 0.325957 0.855E-03 0.004712 0.765E-05 72293.3029
1192 -209.559271 0.793E-04 0.325947 0.855E-03 0.004712 0.764E-05 72323.8672
1193 -209.559269 0.793E-04 0.325926 0.854E-03 0.004712 0.764E-05 72339.3132
1194 -209.559266 0.793E-04 0.325885 0.854E-03 0.004711 0.763E-05 72351.9758
1195 -209.559267 0.792E-04 0.325904 0.854E-03 0.004711 0.763E-05 72368.4326
1196 -209.559268 0.792E-04 0.325918 0.853E-03 0.004712 0.762E-05 72373.7771
1197 -209.559269 0.791E-04 0.325923 0.853E-03 0.004712 0.762E-05 72383.5958
1198 -209.559268 0.790E-04 0.325913 0.852E-03 0.004712 0.761E-05 72389.7390
1199 -209.559268 0.790E-04 0.325916 0.851E-03 0.004712 0.761E-05 72415.3220
1200 -209.559268 0.789E-04 0.325904 0.851E-03 0.004712 0.760E-05 72424.6002
1201 -209.559266 0.789E-04 0.325883 0.850E-03 0.004711 0.760E-05 72431.7048
1202 -209.559265 0.788E-04 0.325869 0.850E-03 0.004711 0.759E-05 72438.7071
1203 -209.559262 0.788E-04 0.325835 0.850E-03 0.004711 0.759E-05 72460.9764
1204 -209.559265 0.788E-04 0.325864 0.849E-03 0.004711 0.759E-05 72461.9813
1205 -209.559265 0.787E-04 0.325868 0.849E-03 0.004711 0.758E-05 72474.7662
1206 -209.559260 0.788E-04 0.325813 0.850E-03 0.004711 0.759E-05 72508.7368
1207 -209.559259 0.788E-04 0.325805 0.849E-03 0.004711 0.759E-05 72521.8194
1208 -209.559258 0.787E-04 0.325799 0.848E-03 0.004711 0.758E-05 72529.7182
1209 -209.559259 0.787E-04 0.325817 0.848E-03 0.004711 0.757E-05 72557.0761
1212 -209.559258 0.785E-04 0.325805 0.846E-03 0.004711 0.756E-05 72559.2345
1213 -209.559258 0.784E-04 0.325814 0.845E-03 0.004711 0.755E-05 72564.8620
1214 -209.559257 0.784E-04 0.325799 0.845E-03 0.004711 0.755E-05 72573.6603
1215 -209.559260 0.784E-04 0.325832 0.845E-03 0.004711 0.755E-05 72603.5236
1216 -209.559259 0.783E-04 0.325819 0.844E-03 0.004711 0.754E-05 72615.1727
1217 -209.559259 0.782E-04 0.325822 0.843E-03 0.004711 0.754E-05 72647.5898
1220 -209.559260 0.781E-04 0.325835 0.842E-03 0.004711 0.752E-05 72655.7562
1221 -209.559262 0.780E-04 0.325856 0.841E-03 0.004711 0.752E-05 72661.0442
1222 -209.559260 0.780E-04 0.325836 0.841E-03 0.004711 0.751E-05 72670.4654
1223 -209.559260 0.779E-04 0.325832 0.840E-03 0.004711 0.751E-05 72692.4386
1225 -209.559261 0.778E-04 0.325837 0.839E-03 0.004711 0.750E-05 72701.7978
1226 -209.559266 0.779E-04 0.325883 0.839E-03 0.004711 0.751E-05 72707.7090
1227 -209.559265 0.779E-04 0.325874 0.839E-03 0.004711 0.750E-05 72714.3672
1228 -209.559264 0.778E-04 0.325865 0.838E-03 0.004711 0.750E-05 72741.4454
1229 -209.559262 0.778E-04 0.325845 0.838E-03 0.004711 0.749E-05 72759.4770
1230 -209.559261 0.777E-04 0.325834 0.837E-03 0.004711 0.749E-05 72763.5955
1231 -209.559260 0.776E-04 0.325820 0.836E-03 0.004711 0.748E-05 72791.4802
1232 -209.559256 0.777E-04 0.325780 0.837E-03 0.004710 0.749E-05 72796.9953
1233 -209.559254 0.776E-04 0.325761 0.836E-03 0.004710 0.748E-05 72812.0161
1234 -209.559258 0.777E-04 0.325801 0.837E-03 0.004711 0.749E-05 72828.1555
1235 -209.559258 0.776E-04 0.325799 0.836E-03 0.004711 0.748E-05 72829.1591
1236 -209.559258 0.776E-04 0.325797 0.835E-03 0.004711 0.748E-05 72835.5003
1237 -209.559261 0.775E-04 0.325819 0.835E-03 0.004711 0.748E-05 72842.8861
1238 -209.559258 0.775E-04 0.325787 0.835E-03 0.004711 0.747E-05 72871.4652
1239 -209.559255 0.775E-04 0.325760 0.835E-03 0.004710 0.747E-05 72878.6690
1240 -209.559255 0.775E-04 0.325752 0.834E-03 0.004710 0.747E-05 72886.6025
1241 -209.559256 0.774E-04 0.325764 0.833E-03 0.004711 0.746E-05 72894.0709
1242 -209.559257 0.774E-04 0.325781 0.833E-03 0.004711 0.746E-05 72916.4379
1243 -209.559261 0.774E-04 0.325815 0.833E-03 0.004711 0.746E-05 72922.9516
1244 -209.559260 0.773E-04 0.325801 0.832E-03 0.004711 0.746E-05 72928.8169
1245 -209.559260 0.773E-04 0.325797 0.832E-03 0.004711 0.745E-05 72945.4426
1246 -209.559260 0.772E-04 0.325802 0.831E-03 0.004711 0.745E-05 72960.0661
1247 -209.559261 0.771E-04 0.325813 0.830E-03 0.004711 0.744E-05 72970.8349
1248 -209.559260 0.771E-04 0.325805 0.830E-03 0.004711 0.743E-05 72976.9341
1249 -209.559259 0.770E-04 0.325806 0.829E-03 0.004711 0.743E-05 72982.0443
1250 -209.559259 0.770E-04 0.325801 0.828E-03 0.004711 0.742E-05 73007.0135
1252 -209.559261 0.769E-04 0.325813 0.827E-03 0.004711 0.741E-05 73016.6190
1253 -209.559258 0.768E-04 0.325794 0.827E-03 0.004711 0.741E-05 73035.1848
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
4.710813472150205E-003
-------
.. >>>>> [ RES MEM : 12.690708 GB ] [ VIRT MEM : 25.204361 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 128513.738251 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 10485732
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.690708 GB ] [ VIRT MEM : 25.204361 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 128513.987317 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 10485732
* pt2_n_tasks_max 638
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9476083397972704
Summary at N_det = 10485760
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -209.52080800
# PT2 -0.03845048 0.00007683
# rPT2 -0.03827020 0.00007647
#
# E+PT2 -209.55925848 0.00007683
# E+rPT2 -209.55907819 0.00007647
# ============ =============================
N_det = 10485760
N_states = 1
* State 1
< S^2 > = 2.688075709590477E-003
E = -209.520807996702
Variance = 0.325793873717916 +/- 8.268832060769207E-004
PT norm = 6.863536604513890E-002 +/- 5.398489613594158E-005
PT2 = -3.845047918962708E-002 +/- 7.683015183567117E-005
rPT2 = -3.827019543737885E-002 +/- 7.646991632363957E-005
E+PT2 = -209.559258475892 +/- 7.683015183567117E-005
E+rPT2 = -209.559078192140 +/- 7.646991632363957E-005
-----
Energy components
=================
State 1
---------
Vnn = 161.275575866652
Ven = -810.298645843064
Vee = 230.118994685824
Vecp = 0.000000000000000E+000
T = 209.383267293885
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0441 -209.58566422
-0.0505 -209.58464306
-0.0568 -209.58479705
-0.0633 -209.58531813
-0.0704 -209.58578085
-0.0785 -209.58608734
-0.0885 -209.58629214
=========== ===================
* Number of unique alpha determinants 944673
* Number of unique beta determinants 944644
.. >>>>> [ RES MEM : 12.640415 GB ] [ VIRT MEM : 27.138718 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 130469.331545 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) 34.33366981893778
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -209.5208079967 0.002688 0.117E-02
1 -209.5299191480 0.002376 0.136E-03
2 -209.5301628220 0.002474 0.134E-04
3 -209.5301970150 0.002507 0.145E-05
4 -209.5302043903 0.002510 0.294E-06
5 -209.5302063181 0.002507 0.874E-07
6 -209.5302068610 0.002507 0.264E-07
7 -209.5302070245 0.002507 0.746E-08
8 -209.5302070691 0.002507 0.200E-08
9 -209.5302070804 0.002507 0.533E-09
10 -209.5302070834 0.002507 0.149E-09
11 -209.5302070842 0.002507 0.416E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 35.468643 GB ] [ VIRT MEM : 55.326233 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 150413.011118 s ] [ CPU TIME: ************** s ] <<<<< ..
.. >>>>> [ RES MEM : 12.499836 GB ] [ VIRT MEM : 26.966839 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 150415.068789 s ] [ CPU TIME: ************** s ] <<<<< ..
* Energy of state 1 -209.5302070842007
* S^2 of state 1 0.2507481659994994E-02
* Saved determinants 20971520
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 12.492016 GB ] [ VIRT MEM : 26.966839 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 150540.645980 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 20971459
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 11.609894 GB ] [ VIRT MEM : 24.326588 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 150547.681964 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 20971459
* pt2_n_tasks_max 638
* PT2 Energy denominator -209.5302070842007
.. >>>>> [ RES MEM : 14.905361 GB ] [ VIRT MEM : 27.771744 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 150557.855626 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 20971459
* Number of comb teeth 100
.. >>>>> [ RES MEM : 14.905361 GB ] [ VIRT MEM : 27.771744 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 150558.290314 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 20971459
* pt2_n_tasks_max 638
* Number of tasks 21477154
* Number of fragmented tasks 11186
* Number of threads for PT2 128
* Memory (Gb) 38.97772814679891
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -209.565168 0.179E-02 0.310941 0.163E-01 0.004109 0.185E-03 1997.6431
4 -209.564215 0.159E-02 0.299485 0.166E-01 0.004027 0.153E-03 2249.6343
5 -209.565339 0.170E-02 0.310721 0.174E-01 0.004141 0.168E-03 2491.9478
6 -209.565512 0.138E-02 0.313620 0.143E-01 0.004145 0.135E-03 2716.2527
7 -209.564843 0.135E-02 0.306187 0.143E-01 0.004085 0.129E-03 2893.2795
8 -209.564975 0.117E-02 0.307127 0.123E-01 0.004104 0.113E-03 3111.6437
9 -209.564947 0.102E-02 0.306802 0.108E-01 0.004100 0.981E-04 3294.9724
10 -209.564945 0.911E-03 0.307554 0.966E-02 0.004092 0.878E-04 3347.2421
11 -209.565017 0.822E-03 0.308980 0.880E-02 0.004092 0.788E-04 3376.7772
12 -209.564886 0.760E-03 0.307266 0.820E-02 0.004081 0.727E-04 3490.8433
13 -209.564851 0.699E-03 0.307004 0.753E-02 0.004077 0.668E-04 3547.5055
14 -209.564886 0.647E-03 0.306978 0.696E-02 0.004085 0.622E-04 3675.7846
15 -209.564852 0.602E-03 0.305950 0.655E-02 0.004088 0.577E-04 3777.2688
16 -209.564849 0.562E-03 0.305942 0.612E-02 0.004088 0.538E-04 3781.6431
17 -209.564846 0.527E-03 0.305933 0.575E-02 0.004087 0.505E-04 3821.4020
18 -209.564564 0.573E-03 0.302789 0.628E-02 0.004063 0.538E-04 3933.9555
19 -209.564426 0.562E-03 0.301174 0.619E-02 0.004051 0.526E-04 4092.2668
20 -209.564633 0.573E-03 0.303325 0.626E-02 0.004072 0.544E-04 4244.2309
21 -209.564365 0.609E-03 0.300352 0.667E-02 0.004048 0.570E-04 4259.3401
22 -209.564219 0.599E-03 0.298828 0.653E-02 0.004035 0.563E-04 4310.2842
23 -209.564238 0.572E-03 0.299108 0.625E-02 0.004036 0.538E-04 4341.3095
24 -209.564214 0.548E-03 0.298687 0.599E-02 0.004035 0.514E-04 4414.6136
25 -209.564207 0.526E-03 0.298282 0.576E-02 0.004038 0.493E-04 4439.6090
26 -209.564265 0.508E-03 0.298810 0.556E-02 0.004045 0.479E-04 4453.5882
27 -209.564274 0.489E-03 0.299018 0.535E-02 0.004045 0.460E-04 4599.1695
28 -209.564184 0.479E-03 0.298130 0.523E-02 0.004035 0.455E-04 4697.4344
29 -209.564089 0.472E-03 0.297088 0.515E-02 0.004026 0.448E-04 4802.5182
30 -209.564095 0.456E-03 0.297265 0.498E-02 0.004025 0.432E-04 4920.5082
31 -209.564010 0.449E-03 0.296222 0.493E-02 0.004019 0.423E-04 4937.0642
32 -209.563955 0.438E-03 0.295748 0.480E-02 0.004013 0.413E-04 5052.7453
33 -209.563865 0.433E-03 0.294727 0.474E-02 0.004005 0.409E-04 5114.7051
34 -209.563843 0.421E-03 0.294719 0.459E-02 0.004001 0.399E-04 5229.8502
35 -209.563850 0.408E-03 0.294626 0.446E-02 0.004003 0.387E-04 5244.6772
36 -209.563789 0.401E-03 0.293923 0.439E-02 0.003998 0.380E-04 5304.5397
37 -209.563685 0.404E-03 0.292811 0.442E-02 0.003988 0.382E-04 5337.5696
38 -209.563792 0.407E-03 0.294321 0.456E-02 0.003994 0.377E-04 5365.7331
39 -209.563708 0.406E-03 0.293410 0.453E-02 0.003986 0.375E-04 5378.7735
40 -209.563747 0.397E-03 0.293883 0.443E-02 0.003989 0.367E-04 5413.5194
41 -209.563700 0.390E-03 0.293617 0.433E-02 0.003982 0.365E-04 5496.3040
42 -209.563752 0.384E-03 0.294263 0.428E-02 0.003987 0.359E-04 5575.5792
43 -209.563827 0.381E-03 0.295286 0.430E-02 0.003992 0.352E-04 5671.1367
44 -209.563815 0.373E-03 0.295173 0.421E-02 0.003991 0.345E-04 5691.2388
45 -209.563822 0.364E-03 0.295177 0.411E-02 0.003992 0.337E-04 5728.5548
47 -209.563809 0.350E-03 0.294827 0.397E-02 0.003993 0.323E-04 5800.1303
48 -209.563951 0.372E-03 0.296483 0.423E-02 0.004006 0.341E-04 5828.1607
49 -209.563912 0.366E-03 0.295999 0.417E-02 0.004003 0.336E-04 5864.3813
50 -209.563897 0.359E-03 0.295919 0.409E-02 0.004001 0.330E-04 5899.4502
51 -209.563818 0.361E-03 0.295017 0.411E-02 0.003993 0.332E-04 5939.4881
52 -209.563890 0.361E-03 0.295787 0.410E-02 0.004001 0.333E-04 5982.2305
53 -209.563856 0.356E-03 0.295409 0.404E-02 0.003998 0.328E-04 6004.1816
54 -209.563802 0.354E-03 0.294892 0.400E-02 0.003992 0.328E-04 6021.3116
55 -209.563831 0.348E-03 0.295309 0.394E-02 0.003994 0.322E-04 6065.0142
56 -209.563831 0.341E-03 0.295413 0.386E-02 0.003993 0.316E-04 6067.5306
58 -209.563715 0.341E-03 0.294102 0.387E-02 0.003982 0.316E-04 6109.0615
61 -209.563570 0.341E-03 0.292659 0.382E-02 0.003967 0.320E-04 6154.9826
62 -209.563620 0.339E-03 0.293071 0.378E-02 0.003973 0.320E-04 6177.3162
63 -209.563610 0.334E-03 0.292879 0.373E-02 0.003973 0.315E-04 6197.1092
65 -209.563573 0.330E-03 0.292345 0.369E-02 0.003970 0.310E-04 6245.3813
67 -209.563569 0.322E-03 0.292195 0.360E-02 0.003971 0.302E-04 6248.6870
68 -209.563559 0.317E-03 0.292028 0.355E-02 0.003970 0.298E-04 6262.7031
69 -209.563572 0.313E-03 0.292240 0.351E-02 0.003971 0.294E-04 6284.1087
70 -209.563575 0.309E-03 0.292305 0.346E-02 0.003971 0.290E-04 6308.9030
71 -209.563567 0.304E-03 0.292225 0.341E-02 0.003970 0.286E-04 6336.8115
72 -209.563547 0.300E-03 0.292036 0.336E-02 0.003968 0.282E-04 6350.4329
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881 -209.563238 0.997E-04 0.287579 0.108E-02 0.003949 0.963E-05 12418.7481
888 -209.563226 0.993E-04 0.287440 0.107E-02 0.003948 0.958E-05 12431.2856
889 -209.563224 0.992E-04 0.287417 0.107E-02 0.003947 0.957E-05 12434.5827
894 -209.563222 0.992E-04 0.287399 0.107E-02 0.003947 0.957E-05 12457.0334
896 -209.563217 0.990E-04 0.287348 0.107E-02 0.003947 0.955E-05 12463.0650
899 -209.563221 0.988E-04 0.287400 0.107E-02 0.003947 0.952E-05 12469.6164
903 -209.563226 0.984E-04 0.287456 0.106E-02 0.003947 0.949E-05 12485.3695
904 -209.563225 0.983E-04 0.287446 0.106E-02 0.003947 0.948E-05 12489.8821
909 -209.563214 0.980E-04 0.287328 0.106E-02 0.003946 0.945E-05 12503.1096
914 -209.563205 0.977E-04 0.287222 0.105E-02 0.003945 0.942E-05 12515.0582
916 -209.563200 0.976E-04 0.287176 0.105E-02 0.003945 0.941E-05 12518.0828
923 -209.563222 0.975E-04 0.287411 0.105E-02 0.003947 0.941E-05 12550.6335
929 -209.563207 0.974E-04 0.287251 0.105E-02 0.003945 0.939E-05 12552.6398
935 -209.563212 0.975E-04 0.287313 0.105E-02 0.003946 0.940E-05 12567.5890
936 -209.563210 0.975E-04 0.287290 0.105E-02 0.003946 0.939E-05 12572.1249
939 -209.563216 0.974E-04 0.287351 0.105E-02 0.003946 0.939E-05 12587.2698
943 -209.563204 0.972E-04 0.287212 0.105E-02 0.003945 0.937E-05 12597.5161
945 -209.563205 0.971E-04 0.287207 0.105E-02 0.003945 0.936E-05 12600.9592
951 -209.563193 0.967E-04 0.287086 0.104E-02 0.003944 0.932E-05 12625.1982
954 -209.563195 0.964E-04 0.287100 0.104E-02 0.003945 0.930E-05 12629.4397
955 -209.563199 0.964E-04 0.287136 0.104E-02 0.003945 0.930E-05 12636.5121
961 -209.563189 0.959E-04 0.287027 0.103E-02 0.003944 0.924E-05 12650.9644
962 -209.563186 0.959E-04 0.287000 0.103E-02 0.003944 0.924E-05 12655.2445
967 -209.563187 0.955E-04 0.287000 0.103E-02 0.003944 0.921E-05 12672.6805
971 -209.563178 0.953E-04 0.286901 0.103E-02 0.003943 0.919E-05 12687.3363
982 -209.563179 0.946E-04 0.286887 0.102E-02 0.003943 0.912E-05 12709.9942
983 -209.563176 0.945E-04 0.286862 0.102E-02 0.003943 0.912E-05 12714.7310
986 -209.563173 0.943E-04 0.286827 0.102E-02 0.003943 0.910E-05 12720.1895
992 -209.563166 0.942E-04 0.286760 0.101E-02 0.003942 0.908E-05 12734.2159
995 -209.563169 0.940E-04 0.286777 0.101E-02 0.003942 0.907E-05 12736.3137
1002 -209.563172 0.936E-04 0.286817 0.101E-02 0.003943 0.903E-05 12759.9854
1004 -209.563171 0.934E-04 0.286799 0.101E-02 0.003943 0.901E-05 12772.1937
1020 -209.563180 0.929E-04 0.286889 0.999E-03 0.003944 0.897E-05 12789.9100
1021 -209.563179 0.928E-04 0.286876 0.998E-03 0.003944 0.896E-05 12807.5135
1029 -209.563171 0.923E-04 0.286786 0.993E-03 0.003943 0.892E-05 12826.2137
1042 -209.563179 0.919E-04 0.286886 0.989E-03 0.003943 0.887E-05 12844.9206
1045 -209.563200 0.916E-04 0.287105 0.987E-03 0.003945 0.884E-05 12860.8283
1054 -209.563196 0.910E-04 0.287052 0.981E-03 0.003945 0.877E-05 12873.2849
1057 -209.563201 0.909E-04 0.287114 0.980E-03 0.003946 0.877E-05 12880.1611
1061 -209.563200 0.906E-04 0.287112 0.977E-03 0.003945 0.874E-05 12892.9638
1066 -209.563205 0.908E-04 0.287182 0.978E-03 0.003946 0.875E-05 12904.3644
1070 -209.563196 0.906E-04 0.287072 0.977E-03 0.003945 0.874E-05 12907.7226
1075 -209.563195 0.903E-04 0.287053 0.973E-03 0.003945 0.871E-05 12929.3779
1078 -209.563194 0.901E-04 0.287044 0.971E-03 0.003945 0.869E-05 12940.3894
1080 -209.563195 0.900E-04 0.287048 0.969E-03 0.003945 0.868E-05 12944.0113
1085 -209.563201 0.896E-04 0.287097 0.966E-03 0.003946 0.865E-05 12960.1440
1089 -209.563199 0.894E-04 0.287085 0.963E-03 0.003945 0.863E-05 12963.8999
1094 -209.563196 0.890E-04 0.287048 0.959E-03 0.003945 0.859E-05 12978.9669
1100 -209.563199 0.887E-04 0.287092 0.955E-03 0.003945 0.855E-05 12985.5316
1102 -209.563196 0.886E-04 0.287067 0.954E-03 0.003945 0.854E-05 12996.1455
1111 -209.563190 0.881E-04 0.287005 0.948E-03 0.003944 0.850E-05 13019.0886
1116 -209.563185 0.878E-04 0.286953 0.946E-03 0.003944 0.848E-05 13024.1829
1118 -209.563182 0.877E-04 0.286918 0.944E-03 0.003944 0.846E-05 13026.5801
1124 -209.563178 0.875E-04 0.286878 0.942E-03 0.003943 0.845E-05 13047.8615
1133 -209.563179 0.872E-04 0.286893 0.938E-03 0.003943 0.843E-05 13061.2364
1134 -209.563181 0.872E-04 0.286910 0.938E-03 0.003944 0.843E-05 13072.7945
1143 -209.563173 0.868E-04 0.286823 0.933E-03 0.003943 0.839E-05 13092.7937
1152 -209.563170 0.864E-04 0.286796 0.929E-03 0.003943 0.835E-05 13099.6385
1155 -209.563169 0.862E-04 0.286790 0.927E-03 0.003942 0.833E-05 13110.3989
1165 -209.563174 0.857E-04 0.286856 0.923E-03 0.003943 0.829E-05 13131.5104
1171 -209.563172 0.854E-04 0.286849 0.920E-03 0.003942 0.825E-05 13145.4314
1175 -209.563169 0.852E-04 0.286811 0.918E-03 0.003942 0.823E-05 13152.0171
1176 -209.563164 0.853E-04 0.286762 0.918E-03 0.003942 0.824E-05 13157.6814
1187 -209.563179 0.850E-04 0.286917 0.915E-03 0.003943 0.821E-05 13176.2748
1190 -209.563176 0.848E-04 0.286880 0.913E-03 0.003943 0.820E-05 13182.5856
1193 -209.563177 0.849E-04 0.286899 0.915E-03 0.003943 0.820E-05 13193.5283
1201 -209.563165 0.849E-04 0.286758 0.914E-03 0.003942 0.820E-05 13210.4406
1203 -209.563165 0.847E-04 0.286759 0.913E-03 0.003942 0.818E-05 13213.6839
1209 -209.563171 0.848E-04 0.286838 0.914E-03 0.003943 0.819E-05 13230.0994
1213 -209.563177 0.847E-04 0.286893 0.912E-03 0.003943 0.818E-05 13236.3243
1216 -209.563174 0.846E-04 0.286855 0.911E-03 0.003943 0.817E-05 13241.2096
1226 -209.563166 0.842E-04 0.286771 0.907E-03 0.003942 0.813E-05 13258.3461
1229 -209.563163 0.840E-04 0.286747 0.905E-03 0.003942 0.811E-05 13265.8237
1233 -209.563165 0.838E-04 0.286781 0.903E-03 0.003942 0.809E-05 13272.8941
1235 -209.563161 0.837E-04 0.286734 0.902E-03 0.003941 0.808E-05 13276.6818
1242 -209.563162 0.834E-04 0.286755 0.899E-03 0.003941 0.805E-05 13298.7298
1244 -209.563160 0.832E-04 0.286733 0.897E-03 0.003941 0.803E-05 13299.7369
1253 -209.563157 0.830E-04 0.286698 0.894E-03 0.003941 0.801E-05 13325.6463
1269 -209.563131 0.825E-04 0.286434 0.888E-03 0.003938 0.797E-05 13349.7815
1275 -209.563116 0.825E-04 0.286271 0.888E-03 0.003937 0.797E-05 13355.3453
1276 -209.563122 0.827E-04 0.286344 0.891E-03 0.003938 0.798E-05 13364.2378
1283 -209.563116 0.823E-04 0.286268 0.887E-03 0.003937 0.795E-05 13371.0963
1287 -209.563121 0.822E-04 0.286324 0.885E-03 0.003938 0.793E-05 13383.4938
1297 -209.563117 0.818E-04 0.286271 0.882E-03 0.003937 0.789E-05 13409.3119
1301 -209.563119 0.816E-04 0.286301 0.879E-03 0.003937 0.787E-05 13413.4458
1314 -209.563124 0.811E-04 0.286332 0.875E-03 0.003938 0.783E-05 13435.2571
1318 -209.563125 0.809E-04 0.286343 0.873E-03 0.003938 0.781E-05 13440.3616
1321 -209.563122 0.809E-04 0.286306 0.873E-03 0.003938 0.780E-05 13443.3799
1324 -209.563121 0.808E-04 0.286294 0.871E-03 0.003938 0.780E-05 13444.8336
1329 -209.563122 0.806E-04 0.286308 0.869E-03 0.003938 0.777E-05 13452.9002
1336 -209.563130 0.806E-04 0.286398 0.870E-03 0.003938 0.777E-05 13466.8898
1349 -209.563130 0.802E-04 0.286415 0.865E-03 0.003938 0.772E-05 13493.3944
1350 -209.563134 0.802E-04 0.286472 0.866E-03 0.003939 0.772E-05 13502.1829
1366 -209.563132 0.801E-04 0.286450 0.866E-03 0.003938 0.771E-05 13523.4315
1372 -209.563141 0.796E-04 0.286556 0.861E-03 0.003939 0.766E-05 13527.4175
1377 -209.563140 0.794E-04 0.286542 0.859E-03 0.003939 0.764E-05 13535.2249
1382 -209.563145 0.794E-04 0.286621 0.858E-03 0.003939 0.764E-05 13548.1822
1383 -209.563144 0.793E-04 0.286612 0.858E-03 0.003939 0.763E-05 13551.1239
1399 -209.563152 0.788E-04 0.286703 0.852E-03 0.003940 0.758E-05 13577.2337
1402 -209.563150 0.787E-04 0.286678 0.851E-03 0.003940 0.757E-05 13581.2284
1404 -209.563148 0.787E-04 0.286665 0.851E-03 0.003940 0.757E-05 13589.8226
1413 -209.563140 0.784E-04 0.286599 0.847E-03 0.003939 0.754E-05 13599.4778
1416 -209.563140 0.782E-04 0.286590 0.845E-03 0.003939 0.752E-05 13605.5980
1419 -209.563143 0.781E-04 0.286624 0.844E-03 0.003939 0.751E-05 13616.3600
1423 -209.563146 0.779E-04 0.286669 0.843E-03 0.003939 0.749E-05 13620.0097
1430 -209.563144 0.778E-04 0.286643 0.842E-03 0.003939 0.748E-05 13629.4441
1432 -209.563142 0.778E-04 0.286622 0.842E-03 0.003939 0.748E-05 13633.1130
1448 -209.563132 0.773E-04 0.286507 0.836E-03 0.003938 0.743E-05 13668.4656
1457 -209.563136 0.770E-04 0.286562 0.833E-03 0.003938 0.741E-05 13671.7365
1463 -209.563128 0.770E-04 0.286466 0.832E-03 0.003937 0.740E-05 13680.9835
1466 -209.563131 0.768E-04 0.286504 0.831E-03 0.003938 0.738E-05 13694.3171
1472 -209.563125 0.767E-04 0.286455 0.829E-03 0.003937 0.737E-05 13703.2328
1481 -209.563136 0.767E-04 0.286577 0.830E-03 0.003938 0.737E-05 13710.7627
1483 -209.563141 0.767E-04 0.286630 0.830E-03 0.003938 0.737E-05 13716.3284
1500 -209.563139 0.761E-04 0.286609 0.823E-03 0.003938 0.731E-05 13719.7229
1503 -209.563138 0.760E-04 0.286603 0.823E-03 0.003938 0.731E-05 13753.1748
1514 -209.563120 0.754E-04 0.286409 0.816E-03 0.003937 0.724E-05 13774.1788
1522 -209.563122 0.751E-04 0.286436 0.813E-03 0.003937 0.722E-05 13786.5282
1527 -209.563122 0.749E-04 0.286429 0.811E-03 0.003937 0.720E-05 13791.1972
1533 -209.563117 0.748E-04 0.286381 0.810E-03 0.003936 0.718E-05 13793.1643
1536 -209.563122 0.747E-04 0.286440 0.809E-03 0.003937 0.718E-05 13802.2014
1558 -209.563121 0.741E-04 0.286449 0.802E-03 0.003936 0.711E-05 13806.1734
1559 -209.563125 0.741E-04 0.286494 0.803E-03 0.003937 0.712E-05 13809.2904
1560 -209.563121 0.742E-04 0.286452 0.804E-03 0.003936 0.712E-05 13833.8411
1562 -209.563124 0.741E-04 0.286482 0.803E-03 0.003937 0.712E-05 13835.8457
1574 -209.563121 0.739E-04 0.286456 0.800E-03 0.003936 0.708E-05 13853.0351
1576 -209.563119 0.739E-04 0.286438 0.800E-03 0.003936 0.708E-05 13857.1371
1579 -209.563116 0.738E-04 0.286404 0.800E-03 0.003936 0.708E-05 13866.2599
1585 -209.563123 0.738E-04 0.286498 0.801E-03 0.003936 0.707E-05 13869.6060
1588 -209.563121 0.737E-04 0.286474 0.800E-03 0.003936 0.707E-05 13881.0936
1596 -209.563122 0.734E-04 0.286483 0.797E-03 0.003936 0.704E-05 13893.9270
1619 -209.563121 0.728E-04 0.286503 0.790E-03 0.003936 0.698E-05 13922.6418
1632 -209.563115 0.724E-04 0.286445 0.786E-03 0.003935 0.694E-05 13943.4808
1642 -209.563110 0.723E-04 0.286391 0.785E-03 0.003935 0.692E-05 13946.9733
1645 -209.563109 0.721E-04 0.286375 0.783E-03 0.003935 0.691E-05 13951.1324
1649 -209.563107 0.721E-04 0.286350 0.783E-03 0.003934 0.691E-05 13956.5128
1653 -209.563106 0.720E-04 0.286338 0.782E-03 0.003935 0.690E-05 13960.3307
1663 -209.563106 0.716E-04 0.286348 0.778E-03 0.003934 0.685E-05 13972.1005
1699 -209.563116 0.709E-04 0.286469 0.771E-03 0.003935 0.678E-05 13979.2878
1700 -209.563117 0.708E-04 0.286469 0.770E-03 0.003935 0.678E-05 14006.4814
1733 -209.563107 0.702E-04 0.286356 0.763E-03 0.003935 0.672E-05 14016.9027
1741 -209.563108 0.700E-04 0.286350 0.760E-03 0.003935 0.669E-05 14019.4816
1747 -209.563108 0.698E-04 0.286369 0.759E-03 0.003935 0.668E-05 14023.6583
1748 -209.563109 0.698E-04 0.286377 0.758E-03 0.003935 0.667E-05 14032.9880
1764 -209.563121 0.697E-04 0.286500 0.757E-03 0.003936 0.666E-05 14037.2706
1769 -209.563124 0.695E-04 0.286531 0.756E-03 0.003936 0.665E-05 14042.0542
1788 -209.563124 0.691E-04 0.286531 0.751E-03 0.003936 0.660E-05 14055.2443
1833 -209.563131 0.686E-04 0.286624 0.746E-03 0.003937 0.656E-05 14075.6600
1846 -209.563117 0.677E-04 0.286480 0.737E-03 0.003935 0.646E-05 14086.4407
1862 -209.563130 0.676E-04 0.286646 0.737E-03 0.003936 0.645E-05 14096.0566
1873 -209.563128 0.675E-04 0.286622 0.736E-03 0.003936 0.644E-05 14107.9577
1888 -209.563142 0.673E-04 0.286774 0.733E-03 0.003937 0.642E-05 14110.1759
1895 -209.563139 0.671E-04 0.286740 0.731E-03 0.003937 0.640E-05 14122.0730
1903 -209.563134 0.669E-04 0.286682 0.729E-03 0.003937 0.638E-05 14128.2156
1925 -209.563140 0.664E-04 0.286764 0.723E-03 0.003937 0.634E-05 14148.2314
1959 -209.563149 0.661E-04 0.286870 0.720E-03 0.003938 0.630E-05 14156.0119
1960 -209.563146 0.661E-04 0.286838 0.721E-03 0.003938 0.630E-05 14157.3439
1978 -209.563136 0.657E-04 0.286726 0.717E-03 0.003937 0.627E-05 14167.6135
1979 -209.563134 0.657E-04 0.286709 0.717E-03 0.003937 0.627E-05 14212.7010
2089 -209.563154 0.641E-04 0.286937 0.699E-03 0.003938 0.611E-05 14218.2049
2090 -209.563153 0.641E-04 0.286924 0.699E-03 0.003938 0.610E-05 14221.7723
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
3.938410707495785E-003
-------
.. >>>>> [ RES MEM : 18.602245 GB ] [ VIRT MEM : 32.291813 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 164859.769209 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 20971459
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 18.602245 GB ] [ VIRT MEM : 32.291813 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 164860.244365 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 20971459
* pt2_n_tasks_max 638
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9553099548560265
Summary at N_det = 20971520
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -209.53020708
# PT2 -0.03295023 0.00006366
# rPT2 -0.03282097 0.00006341
#
# E+PT2 -209.56315731 0.00006366
# E+rPT2 -209.56302805 0.00006341
# ============ =============================
N_det = 20971520
N_states = 1
* State 1
< S^2 > = 2.507481659994994E-003
E = -209.530207084201
Variance = 0.286999357106317 +/- 6.951134515499384E-004
PT norm = 6.275675826152738E-002 +/- 4.827773882426389E-005
PT2 = -3.295022853598301E-002 +/- 6.366143887244213E-005
rPT2 = -3.282096609169712E-002 +/- 6.341169756377647E-005
E+PT2 = -209.563157312737 +/- 6.366143887244213E-005
E+rPT2 = -209.563028050292 +/- 6.341169756377647E-005
-----
Energy components
=================
State 1
---------
Vnn = 161.275575866652
Ven = -810.307979366161
Vee = 230.099126537530
Vecp = 0.000000000000000E+000
T = 209.403069877778
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0383 -209.58681823
-0.0441 -209.58626884
-0.0505 -209.58545934
-0.0568 -209.58531805
-0.0633 -209.58554480
-0.0704 -209.58582576
-0.0785 -209.58604378
=========== ===================
* Number of unique alpha determinants 1636546
* Number of unique beta determinants 1636289
.. >>>>> [ RES MEM : 24.195045 GB ] [ VIRT MEM : 41.038445 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 165874.320386 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) 67.34026555344462
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -209.5302070842 0.002507 0.106E-02
1 -209.5385922558 0.002123 0.124E-03
2 -209.5388281447 0.002213 0.136E-04
3 -209.5388615629 0.002241 0.150E-05
4 -209.5388691351 0.002243 0.339E-06
5 -209.5388712377 0.002239 0.108E-06
6 -209.5388719350 0.002238 0.381E-07
7 -209.5388721686 0.002238 0.112E-07
8 -209.5388722362 0.002238 0.324E-08
9 -209.5388722549 0.002238 0.934E-09
10 -209.5388722602 0.002238 0.285E-09
11 -209.5388722618 0.002238 0.893E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 69.837444 GB ] [ VIRT MEM : 97.413460 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 174944.371080 s ] [ CPU TIME: ************** s ] <<<<< ..
.. >>>>> [ RES MEM : 23.899887 GB ] [ VIRT MEM : 40.694691 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 174948.291205 s ] [ CPU TIME: ************** s ] <<<<< ..
* Energy of state 1 -209.5388722618083
* S^2 of state 1 0.2238233865014254E-02
* Saved determinants 41943040
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 23.891438 GB ] [ VIRT MEM : 40.694691 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 175185.277976 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41942917
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 21.862812 GB ] [ VIRT MEM : 35.424801 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 175199.429907 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41942917
* pt2_n_tasks_max 638
* PT2 Energy denominator -209.5388722618083
.. >>>>> [ RES MEM : 28.208973 GB ] [ VIRT MEM : 42.159184 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 175220.727854 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41942917
* Number of comb teeth 100
.. >>>>> [ RES MEM : 28.208973 GB ] [ VIRT MEM : 42.159184 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 175221.640343 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41942917
* pt2_n_tasks_max 638
* Number of tasks 42483251
* Number of fragmented tasks 12144
* Number of threads for PT2 128
* Memory (Gb) 41.26444475572556
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -209.566379 0.950E-03 0.247798 0.975E-02 0.003192 0.844E-04 2462.4399
4 -209.565940 0.801E-03 0.241764 0.928E-02 0.003162 0.665E-04 3006.7774
5 -209.566552 0.891E-03 0.249345 0.107E-01 0.003209 0.710E-04 3491.8403
6 -209.566616 0.721E-03 0.250040 0.866E-02 0.003215 0.576E-04 3967.6821
7 -209.566669 0.604E-03 0.250800 0.728E-02 0.003218 0.479E-04 4288.7118
8 -209.567004 0.623E-03 0.254261 0.721E-02 0.003250 0.531E-04 4710.0693
9 -209.567133 0.564E-03 0.255907 0.655E-02 0.003260 0.482E-04 5121.4233
10 -209.566616 0.728E-03 0.250294 0.819E-02 0.003211 0.653E-04 5220.2911
11 -209.566478 0.672E-03 0.249204 0.748E-02 0.003196 0.612E-04 5312.7658
12 -209.566411 0.615E-03 0.248004 0.692E-02 0.003195 0.555E-04 5608.2084
13 -209.566114 0.641E-03 0.244805 0.714E-02 0.003166 0.587E-04 5650.7428
14 -209.565904 0.630E-03 0.242516 0.701E-02 0.003146 0.579E-04 5961.7829
15 -209.565834 0.590E-03 0.241913 0.654E-02 0.003138 0.545E-04 6144.1641
16 -209.565651 0.582E-03 0.239777 0.648E-02 0.003122 0.534E-04 6171.5771
17 -209.565912 0.607E-03 0.243004 0.691E-02 0.003143 0.544E-04 6231.6493
18 -209.565897 0.572E-03 0.242871 0.651E-02 0.003141 0.513E-04 6380.5215
19 -209.565750 0.561E-03 0.241218 0.638E-02 0.003128 0.502E-04 6720.4197
20 -209.566022 0.599E-03 0.244157 0.674E-02 0.003154 0.544E-04 7052.8308
21 -209.566016 0.569E-03 0.244063 0.641E-02 0.003153 0.517E-04 7093.6290
22 -209.566201 0.572E-03 0.246019 0.641E-02 0.003171 0.523E-04 7196.1021
23 -209.566234 0.548E-03 0.246573 0.614E-02 0.003172 0.500E-04 7276.9872
24 -209.566279 0.526E-03 0.246766 0.588E-02 0.003180 0.484E-04 7479.7792
25 -209.566374 0.513E-03 0.247847 0.575E-02 0.003188 0.471E-04 7541.1117
26 -209.566225 0.516E-03 0.246145 0.578E-02 0.003174 0.474E-04 7595.2580
27 -209.566059 0.525E-03 0.244328 0.586E-02 0.003159 0.484E-04 7875.6429
28 -209.565997 0.509E-03 0.243734 0.568E-02 0.003153 0.470E-04 8087.6245
29 -209.566125 0.508E-03 0.245040 0.563E-02 0.003165 0.471E-04 8316.0416
30 -209.566097 0.492E-03 0.244603 0.546E-02 0.003164 0.455E-04 8547.4469
31 -209.566111 0.476E-03 0.244927 0.529E-02 0.003164 0.440E-04 8597.8096
32 -209.566310 0.504E-03 0.247116 0.559E-02 0.003183 0.467E-04 8766.1422
33 -209.566216 0.498E-03 0.246043 0.553E-02 0.003176 0.459E-04 8889.0589
34 -209.566058 0.509E-03 0.244313 0.565E-02 0.003161 0.468E-04 9145.3040
35 -209.566075 0.494E-03 0.244347 0.548E-02 0.003164 0.455E-04 9207.8322
36 -209.566137 0.485E-03 0.245013 0.538E-02 0.003170 0.448E-04 9267.8012
37 -209.566067 0.477E-03 0.244222 0.529E-02 0.003164 0.440E-04 9364.7919
38 -209.566011 0.468E-03 0.243590 0.519E-02 0.003159 0.431E-04 9413.6553
39 -209.566025 0.456E-03 0.243587 0.505E-02 0.003162 0.420E-04 9447.8287
40 -209.566083 0.448E-03 0.244003 0.494E-02 0.003169 0.417E-04 9548.4126
41 -209.566148 0.442E-03 0.244547 0.485E-02 0.003177 0.414E-04 9702.6968
42 -209.566061 0.439E-03 0.243662 0.480E-02 0.003169 0.414E-04 9843.6963
43 -209.566120 0.433E-03 0.244438 0.475E-02 0.003173 0.406E-04 10018.8858
44 -209.566082 0.424E-03 0.243917 0.467E-02 0.003171 0.398E-04 10088.7899
45 -209.566050 0.415E-03 0.243637 0.457E-02 0.003167 0.389E-04 10228.6780
47 -209.566280 0.429E-03 0.246148 0.472E-02 0.003189 0.404E-04 10409.3806
48 -209.566250 0.421E-03 0.245730 0.464E-02 0.003187 0.395E-04 10438.3785
49 -209.566317 0.418E-03 0.246562 0.461E-02 0.003193 0.391E-04 10501.6377
50 -209.566309 0.409E-03 0.246336 0.452E-02 0.003193 0.383E-04 10601.0797
51 -209.566251 0.405E-03 0.245706 0.447E-02 0.003188 0.380E-04 10712.7703
52 -209.566283 0.398E-03 0.246317 0.442E-02 0.003189 0.373E-04 10763.5267
53 -209.566207 0.398E-03 0.245473 0.442E-02 0.003182 0.372E-04 10801.1765
54 -209.566201 0.391E-03 0.245522 0.434E-02 0.003180 0.366E-04 10896.0539
55 -209.566171 0.385E-03 0.245228 0.427E-02 0.003177 0.360E-04 10956.7661
56 -209.566076 0.388E-03 0.244233 0.430E-02 0.003168 0.364E-04 10969.6693
58 -209.566029 0.378E-03 0.243678 0.417E-02 0.003164 0.357E-04 11083.0376
60 -209.566055 0.368E-03 0.243740 0.405E-02 0.003168 0.348E-04 11127.0916
61 -209.566024 0.363E-03 0.243428 0.399E-02 0.003165 0.344E-04 11138.8790
62 -209.566048 0.358E-03 0.243632 0.393E-02 0.003168 0.340E-04 11205.2360
63 -209.565988 0.357E-03 0.242921 0.394E-02 0.003163 0.338E-04 11280.6938
65 -209.566005 0.346E-03 0.243140 0.382E-02 0.003165 0.327E-04 11307.2967
67 -209.566129 0.347E-03 0.244432 0.382E-02 0.003177 0.328E-04 11345.9936
68 -209.566092 0.343E-03 0.244109 0.378E-02 0.003172 0.326E-04 11383.7482
69 -209.566096 0.338E-03 0.244194 0.372E-02 0.003172 0.321E-04 11448.6746
71 -209.566143 0.337E-03 0.244694 0.367E-02 0.003177 0.323E-04 11526.5816
72 -209.566123 0.333E-03 0.244554 0.362E-02 0.003174 0.319E-04 11536.8408
73 -209.566197 0.336E-03 0.245388 0.367E-02 0.003181 0.322E-04 11553.0966
74 -209.566219 0.333E-03 0.245621 0.363E-02 0.003183 0.318E-04 11624.7590
75 -209.566205 0.328E-03 0.245429 0.359E-02 0.003182 0.314E-04 11639.0774
76 -209.566276 0.332E-03 0.246212 0.362E-02 0.003189 0.317E-04 11693.6973
77 -209.566327 0.330E-03 0.246936 0.363E-02 0.003192 0.314E-04 11749.1876
78 -209.566349 0.327E-03 0.247216 0.359E-02 0.003193 0.310E-04 11811.4954
80 -209.566426 0.329E-03 0.248134 0.363E-02 0.003200 0.312E-04 11891.1837
81 -209.566400 0.326E-03 0.247833 0.360E-02 0.003197 0.309E-04 11915.2484
82 -209.566353 0.325E-03 0.247318 0.359E-02 0.003193 0.308E-04 11973.9340
83 -209.566342 0.322E-03 0.247188 0.355E-02 0.003192 0.304E-04 11981.3769
84 -209.566346 0.318E-03 0.247149 0.351E-02 0.003193 0.301E-04 12022.3021
85 -209.566351 0.314E-03 0.247222 0.346E-02 0.003193 0.297E-04 12066.0634
86 -209.566368 0.311E-03 0.247458 0.343E-02 0.003195 0.294E-04 12121.2456
87 -209.566376 0.307E-03 0.247525 0.339E-02 0.003195 0.291E-04 12186.6391
89 -209.566370 0.301E-03 0.247444 0.333E-02 0.003195 0.284E-04 12233.7058
90 -209.566390 0.298E-03 0.247636 0.329E-02 0.003197 0.282E-04 12246.3731
91 -209.566419 0.296E-03 0.247845 0.326E-02 0.003201 0.281E-04 12321.6696
92 -209.566422 0.293E-03 0.247827 0.322E-02 0.003202 0.278E-04 12350.8094
93 -209.566439 0.290E-03 0.247999 0.319E-02 0.003203 0.276E-04 12401.1715
94 -209.566420 0.288E-03 0.247755 0.317E-02 0.003202 0.273E-04 12411.5265
96 -209.566394 0.282E-03 0.247516 0.311E-02 0.003199 0.268E-04 12491.8984
97 -209.566406 0.280E-03 0.247658 0.308E-02 0.003200 0.266E-04 12537.1608
98 -209.566396 0.277E-03 0.247551 0.305E-02 0.003199 0.263E-04 12566.9852
100 -209.566379 0.271E-03 0.247341 0.299E-02 0.003197 0.258E-04 12575.8440
101 -209.566374 0.269E-03 0.247272 0.296E-02 0.003197 0.255E-04 12624.0669
103 -209.566351 0.268E-03 0.246955 0.295E-02 0.003195 0.254E-04 12681.3143
104 -209.566450 0.283E-03 0.247986 0.309E-02 0.003205 0.270E-04 12740.0884
105 -209.566441 0.280E-03 0.247881 0.307E-02 0.003204 0.267E-04 12813.2435
107 -209.566441 0.275E-03 0.247850 0.301E-02 0.003205 0.262E-04 12872.0426
110 -209.566408 0.268E-03 0.247609 0.293E-02 0.003200 0.256E-04 12906.4840
111 -209.566453 0.269E-03 0.248044 0.294E-02 0.003205 0.258E-04 12971.6636
112 -209.566415 0.270E-03 0.247590 0.294E-02 0.003202 0.258E-04 12999.4006
113 -209.566411 0.267E-03 0.247512 0.292E-02 0.003202 0.255E-04 13038.9685
114 -209.566422 0.265E-03 0.247589 0.289E-02 0.003203 0.254E-04 13071.0213
115 -209.566458 0.265E-03 0.247867 0.288E-02 0.003208 0.255E-04 13123.6990
116 -209.566448 0.263E-03 0.247763 0.286E-02 0.003207 0.253E-04 13140.5539
117 -209.566428 0.262E-03 0.247542 0.284E-02 0.003205 0.251E-04 13144.5767
118 -209.566435 0.260E-03 0.247558 0.282E-02 0.003206 0.250E-04 13183.4346
120 -209.566465 0.258E-03 0.247838 0.281E-02 0.003210 0.248E-04 13236.4874
122 -209.566472 0.254E-03 0.247953 0.276E-02 0.003210 0.245E-04 13308.8225
123 -209.566474 0.252E-03 0.247956 0.274E-02 0.003211 0.243E-04 13369.1638
124 -209.566500 0.252E-03 0.248195 0.273E-02 0.003213 0.242E-04 13407.4286
125 -209.566506 0.250E-03 0.248235 0.271E-02 0.003214 0.241E-04 13478.2567
126 -209.566518 0.248E-03 0.248407 0.269E-02 0.003215 0.239E-04 13537.4682
128 -209.566559 0.247E-03 0.248833 0.268E-02 0.003219 0.238E-04 13603.8107
129 -209.566516 0.249E-03 0.248386 0.270E-02 0.003215 0.240E-04 13629.9064
130 -209.566525 0.247E-03 0.248501 0.268E-02 0.003215 0.238E-04 13636.2038
131 -209.566503 0.246E-03 0.248278 0.267E-02 0.003213 0.238E-04 13686.1355
133 -209.566505 0.246E-03 0.248321 0.266E-02 0.003213 0.237E-04 13699.5015
134 -209.566511 0.244E-03 0.248361 0.264E-02 0.003214 0.236E-04 13741.1797
135 -209.566539 0.244E-03 0.248677 0.264E-02 0.003216 0.235E-04 13769.5727
136 -209.566571 0.244E-03 0.248985 0.264E-02 0.003219 0.236E-04 13809.1045
137 -209.566573 0.242E-03 0.249056 0.262E-02 0.003219 0.234E-04 13868.4412
138 -209.566573 0.241E-03 0.249088 0.260E-02 0.003219 0.233E-04 13914.9524
139 -209.566531 0.243E-03 0.248660 0.262E-02 0.003215 0.235E-04 13932.9999
141 -209.566489 0.242E-03 0.248195 0.261E-02 0.003211 0.234E-04 13968.2101
142 -209.566482 0.240E-03 0.248110 0.259E-02 0.003210 0.232E-04 13976.8784
143 -209.566470 0.238E-03 0.248001 0.257E-02 0.003209 0.230E-04 14095.6187
145 -209.566461 0.236E-03 0.247929 0.255E-02 0.003208 0.228E-04 14097.4245
146 -209.566456 0.234E-03 0.247852 0.253E-02 0.003208 0.226E-04 14142.4480
147 -209.566440 0.233E-03 0.247673 0.252E-02 0.003206 0.225E-04 14198.2903
148 -209.566465 0.233E-03 0.248003 0.252E-02 0.003208 0.224E-04 14200.0879
149 -209.566511 0.236E-03 0.248471 0.255E-02 0.003212 0.227E-04 14263.4770
151 -209.566541 0.234E-03 0.248852 0.253E-02 0.003215 0.224E-04 14310.1871
152 -209.566581 0.236E-03 0.249262 0.255E-02 0.003218 0.226E-04 14370.2376
153 -209.566574 0.234E-03 0.249170 0.254E-02 0.003218 0.225E-04 14417.8602
154 -209.566570 0.233E-03 0.249079 0.252E-02 0.003218 0.223E-04 14474.9953
155 -209.566567 0.231E-03 0.249058 0.250E-02 0.003218 0.222E-04 14519.2993
156 -209.566582 0.230E-03 0.249213 0.249E-02 0.003219 0.221E-04 14540.4155
157 -209.566577 0.229E-03 0.249148 0.248E-02 0.003219 0.220E-04 14609.9006
159 -209.566570 0.227E-03 0.249021 0.246E-02 0.003218 0.217E-04 14643.3497
160 -209.566549 0.226E-03 0.248799 0.245E-02 0.003216 0.217E-04 14696.3172
161 -209.566563 0.225E-03 0.248983 0.245E-02 0.003217 0.216E-04 14701.7527
162 -209.566558 0.224E-03 0.248939 0.243E-02 0.003217 0.215E-04 14720.4187
163 -209.566562 0.223E-03 0.249002 0.242E-02 0.003217 0.213E-04 14775.4863
165 -209.566591 0.223E-03 0.249379 0.243E-02 0.003219 0.213E-04 14811.4735
167 -209.566577 0.223E-03 0.249178 0.243E-02 0.003218 0.213E-04 14852.2108
168 -209.566559 0.223E-03 0.248966 0.243E-02 0.003217 0.212E-04 14896.7819
169 -209.566577 0.221E-03 0.249101 0.241E-02 0.003219 0.211E-04 14922.5453
170 -209.566563 0.220E-03 0.248945 0.240E-02 0.003218 0.210E-04 14981.2156
171 -209.566583 0.220E-03 0.249108 0.239E-02 0.003221 0.210E-04 15031.7406
172 -209.566607 0.220E-03 0.249291 0.239E-02 0.003224 0.211E-04 15102.9154
174 -209.566607 0.218E-03 0.249224 0.237E-02 0.003224 0.210E-04 15141.5477
175 -209.566623 0.218E-03 0.249398 0.236E-02 0.003226 0.209E-04 15187.8354
176 -209.566610 0.217E-03 0.249265 0.235E-02 0.003224 0.208E-04 15221.6720
177 -209.566634 0.217E-03 0.249459 0.235E-02 0.003227 0.209E-04 15227.0684
179 -209.566608 0.215E-03 0.249148 0.233E-02 0.003225 0.207E-04 15277.4907
181 -209.566590 0.214E-03 0.248951 0.232E-02 0.003223 0.206E-04 15318.9683
182 -209.566573 0.213E-03 0.248744 0.231E-02 0.003222 0.205E-04 15365.4127
184 -209.566562 0.211E-03 0.248647 0.229E-02 0.003221 0.204E-04 15390.6742
186 -209.566575 0.209E-03 0.248811 0.227E-02 0.003222 0.201E-04 15431.0392
187 -209.566564 0.208E-03 0.248712 0.226E-02 0.003220 0.201E-04 15443.4613
188 -209.566546 0.208E-03 0.248496 0.225E-02 0.003219 0.200E-04 15497.9957
190 -209.566567 0.207E-03 0.248810 0.224E-02 0.003220 0.199E-04 15533.4802
191 -209.566560 0.206E-03 0.248735 0.223E-02 0.003219 0.198E-04 15560.1012
192 -209.566555 0.205E-03 0.248686 0.222E-02 0.003219 0.197E-04 15612.9446
193 -209.566564 0.204E-03 0.248752 0.221E-02 0.003220 0.196E-04 15639.8214
194 -209.566565 0.203E-03 0.248753 0.220E-02 0.003220 0.195E-04 15699.6276
195 -209.566537 0.204E-03 0.248454 0.221E-02 0.003217 0.196E-04 15728.8249
197 -209.566581 0.206E-03 0.248926 0.223E-02 0.003222 0.198E-04 15764.8426
198 -209.566580 0.205E-03 0.248883 0.222E-02 0.003222 0.197E-04 15808.3149
201 -209.566589 0.205E-03 0.248962 0.222E-02 0.003223 0.197E-04 15830.9440
202 -209.566592 0.204E-03 0.249046 0.221E-02 0.003223 0.196E-04 15868.7105
203 -209.566596 0.203E-03 0.249064 0.220E-02 0.003223 0.195E-04 15889.1402
204 -209.566576 0.203E-03 0.248820 0.221E-02 0.003222 0.195E-04 15897.0661
207 -209.566575 0.201E-03 0.248774 0.218E-02 0.003222 0.193E-04 15974.0654
209 -209.566597 0.200E-03 0.248959 0.217E-02 0.003225 0.193E-04 15995.5578
213 -209.566582 0.202E-03 0.248762 0.219E-02 0.003224 0.195E-04 16033.8902
214 -209.566591 0.201E-03 0.248822 0.218E-02 0.003225 0.194E-04 16067.3491
215 -209.566561 0.203E-03 0.248491 0.219E-02 0.003222 0.195E-04 16114.0267
216 -209.566552 0.202E-03 0.248389 0.218E-02 0.003221 0.194E-04 16144.0471
217 -209.566543 0.201E-03 0.248320 0.218E-02 0.003220 0.194E-04 16163.0565
218 -209.566533 0.201E-03 0.248173 0.217E-02 0.003220 0.193E-04 16220.5920
220 -209.566524 0.200E-03 0.248026 0.216E-02 0.003219 0.192E-04 16238.5806
221 -209.566554 0.201E-03 0.248414 0.219E-02 0.003222 0.193E-04 16280.4600
222 -209.566559 0.200E-03 0.248469 0.218E-02 0.003222 0.192E-04 16310.7665
224 -209.566570 0.201E-03 0.248530 0.217E-02 0.003224 0.193E-04 16331.9872
226 -209.566579 0.199E-03 0.248608 0.215E-02 0.003225 0.192E-04 16391.7693
227 -209.566581 0.198E-03 0.248708 0.215E-02 0.003224 0.191E-04 16407.9128
228 -209.566565 0.198E-03 0.248514 0.215E-02 0.003223 0.191E-04 16448.8664
229 -209.566554 0.197E-03 0.248392 0.214E-02 0.003222 0.190E-04 16501.0493
231 -209.566547 0.197E-03 0.248255 0.213E-02 0.003222 0.190E-04 16539.6271
232 -209.566559 0.196E-03 0.248420 0.213E-02 0.003223 0.189E-04 16579.1467
233 -209.566575 0.196E-03 0.248628 0.213E-02 0.003224 0.189E-04 16595.9567
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1311 -209.566667 0.875E-04 0.249288 0.951E-03 0.003236 0.837E-05 26358.5675
1317 -209.566660 0.872E-04 0.249205 0.948E-03 0.003235 0.834E-05 26369.0780
1318 -209.566662 0.872E-04 0.249216 0.947E-03 0.003235 0.834E-05 26370.3470
1319 -209.566659 0.872E-04 0.249184 0.947E-03 0.003235 0.834E-05 26379.8474
1325 -209.566653 0.869E-04 0.249111 0.944E-03 0.003234 0.831E-05 26392.9025
1336 -209.566653 0.866E-04 0.249111 0.941E-03 0.003234 0.829E-05 26437.6603
1339 -209.566656 0.866E-04 0.249131 0.941E-03 0.003235 0.828E-05 26450.8769
1342 -209.566652 0.864E-04 0.249094 0.939E-03 0.003234 0.827E-05 26464.3742
1348 -209.566656 0.861E-04 0.249134 0.936E-03 0.003235 0.824E-05 26480.8861
1355 -209.566646 0.859E-04 0.249036 0.933E-03 0.003234 0.822E-05 26503.6174
1357 -209.566645 0.858E-04 0.249023 0.932E-03 0.003234 0.821E-05 26513.7797
1360 -209.566646 0.856E-04 0.249040 0.930E-03 0.003234 0.819E-05 26521.7720
1363 -209.566643 0.855E-04 0.249012 0.929E-03 0.003233 0.818E-05 26535.0647
1366 -209.566654 0.855E-04 0.249127 0.928E-03 0.003234 0.818E-05 26543.5179
1369 -209.566656 0.854E-04 0.249142 0.927E-03 0.003235 0.818E-05 26558.1958
1378 -209.566672 0.856E-04 0.249351 0.932E-03 0.003236 0.818E-05 26602.8771
1380 -209.566671 0.856E-04 0.249343 0.931E-03 0.003236 0.818E-05 26610.5586
1385 -209.566666 0.854E-04 0.249289 0.930E-03 0.003235 0.817E-05 26625.3290
1389 -209.566661 0.853E-04 0.249236 0.928E-03 0.003235 0.816E-05 26644.0528
1395 -209.566663 0.852E-04 0.249262 0.927E-03 0.003235 0.815E-05 26669.0496
1398 -209.566666 0.851E-04 0.249288 0.926E-03 0.003235 0.814E-05 26674.7688
1399 -209.566669 0.851E-04 0.249316 0.925E-03 0.003236 0.814E-05 26686.2501
1402 -209.566669 0.850E-04 0.249316 0.924E-03 0.003236 0.813E-05 26699.6521
1404 -209.566666 0.849E-04 0.249278 0.923E-03 0.003235 0.812E-05 26702.7546
1408 -209.566662 0.848E-04 0.249254 0.922E-03 0.003235 0.811E-05 26720.7631
1420 -209.566654 0.844E-04 0.249181 0.917E-03 0.003234 0.807E-05 26765.0465
1422 -209.566652 0.843E-04 0.249161 0.916E-03 0.003234 0.807E-05 26775.4456
1427 -209.566653 0.843E-04 0.249173 0.916E-03 0.003234 0.806E-05 26806.8330
1430 -209.566650 0.842E-04 0.249146 0.915E-03 0.003234 0.805E-05 26810.4962
1437 -209.566646 0.840E-04 0.249100 0.913E-03 0.003233 0.803E-05 26833.6671
1439 -209.566648 0.839E-04 0.249121 0.912E-03 0.003233 0.803E-05 26839.3359
1443 -209.566646 0.837E-04 0.249107 0.910E-03 0.003233 0.801E-05 26849.3471
1446 -209.566638 0.837E-04 0.249016 0.910E-03 0.003232 0.801E-05 26865.6783
1447 -209.566642 0.837E-04 0.249058 0.910E-03 0.003233 0.801E-05 26867.1996
1452 -209.566641 0.836E-04 0.249053 0.908E-03 0.003233 0.799E-05 26884.6599
1465 -209.566663 0.838E-04 0.249294 0.911E-03 0.003235 0.802E-05 26932.4549
1468 -209.566671 0.838E-04 0.249366 0.910E-03 0.003235 0.802E-05 26935.7820
1477 -209.566666 0.835E-04 0.249319 0.907E-03 0.003235 0.799E-05 26972.8092
1485 -209.566658 0.832E-04 0.249229 0.904E-03 0.003234 0.796E-05 26997.5989
1487 -209.566660 0.831E-04 0.249243 0.903E-03 0.003234 0.795E-05 27002.2191
1490 -209.566658 0.830E-04 0.249229 0.902E-03 0.003234 0.794E-05 27013.9345
1494 -209.566654 0.829E-04 0.249182 0.901E-03 0.003234 0.793E-05 27042.0713
1501 -209.566665 0.828E-04 0.249293 0.900E-03 0.003235 0.792E-05 27049.3327
1517 -209.566651 0.826E-04 0.249135 0.897E-03 0.003234 0.790E-05 27102.9334
1527 -209.566641 0.823E-04 0.249009 0.894E-03 0.003233 0.787E-05 27135.2924
1528 -209.566638 0.823E-04 0.248984 0.894E-03 0.003233 0.787E-05 27137.8372
1535 -209.566636 0.820E-04 0.248945 0.891E-03 0.003232 0.785E-05 27163.0937
1536 -209.566632 0.820E-04 0.248907 0.891E-03 0.003232 0.785E-05 27171.1439
1539 -209.566635 0.821E-04 0.248941 0.892E-03 0.003232 0.786E-05 27179.1949
1544 -209.566646 0.822E-04 0.249065 0.893E-03 0.003233 0.786E-05 27202.8746
1548 -209.566649 0.820E-04 0.249109 0.892E-03 0.003234 0.784E-05 27222.9446
1568 -209.566645 0.814E-04 0.249090 0.885E-03 0.003233 0.779E-05 27265.2784
1569 -209.566643 0.814E-04 0.249068 0.885E-03 0.003233 0.778E-05 27276.6403
1580 -209.566647 0.812E-04 0.249129 0.883E-03 0.003233 0.776E-05 27300.2190
1590 -209.566649 0.808E-04 0.249162 0.880E-03 0.003233 0.772E-05 27326.3539
1592 -209.566654 0.809E-04 0.249207 0.880E-03 0.003234 0.773E-05 27332.0134
1595 -209.566655 0.808E-04 0.249219 0.880E-03 0.003234 0.772E-05 27349.9510
1602 -209.566651 0.806E-04 0.249185 0.877E-03 0.003233 0.770E-05 27364.2253
1604 -209.566652 0.805E-04 0.249190 0.876E-03 0.003233 0.769E-05 27366.8500
1610 -209.566647 0.804E-04 0.249149 0.875E-03 0.003233 0.768E-05 27383.0156
1611 -209.566649 0.804E-04 0.249168 0.875E-03 0.003233 0.768E-05 27389.7053
1623 -209.566658 0.801E-04 0.249264 0.872E-03 0.003234 0.766E-05 27438.6414
1628 -209.566660 0.800E-04 0.249282 0.871E-03 0.003234 0.765E-05 27441.5127
1634 -209.566662 0.798E-04 0.249294 0.869E-03 0.003234 0.763E-05 27463.4486
1643 -209.566669 0.796E-04 0.249376 0.866E-03 0.003235 0.760E-05 27489.0081
1646 -209.566664 0.795E-04 0.249326 0.865E-03 0.003235 0.759E-05 27493.4712
1652 -209.566670 0.793E-04 0.249371 0.863E-03 0.003235 0.757E-05 27514.5987
1657 -209.566666 0.792E-04 0.249332 0.862E-03 0.003235 0.756E-05 27533.0200
1663 -209.566666 0.789E-04 0.249332 0.859E-03 0.003235 0.754E-05 27545.6580
1666 -209.566668 0.788E-04 0.249355 0.859E-03 0.003235 0.753E-05 27553.7614
1684 -209.566672 0.782E-04 0.249410 0.852E-03 0.003235 0.747E-05 27626.8265
1699 -209.566664 0.778E-04 0.249322 0.847E-03 0.003234 0.743E-05 27653.1130
1707 -209.566673 0.777E-04 0.249431 0.846E-03 0.003235 0.742E-05 27696.9702
1719 -209.566675 0.773E-04 0.249443 0.842E-03 0.003236 0.738E-05 27709.6882
1721 -209.566671 0.772E-04 0.249406 0.841E-03 0.003235 0.737E-05 27716.9937
1736 -209.566661 0.768E-04 0.249295 0.836E-03 0.003234 0.733E-05 27773.1316
1745 -209.566653 0.765E-04 0.249206 0.833E-03 0.003234 0.731E-05 27785.0420
1747 -209.566654 0.765E-04 0.249212 0.833E-03 0.003234 0.730E-05 27793.4888
1756 -209.566638 0.764E-04 0.249037 0.832E-03 0.003232 0.729E-05 27819.0948
1770 -209.566631 0.760E-04 0.248981 0.828E-03 0.003231 0.726E-05 27850.2369
1772 -209.566631 0.759E-04 0.248974 0.827E-03 0.003231 0.725E-05 27860.7207
1776 -209.566630 0.758E-04 0.248969 0.825E-03 0.003231 0.724E-05 27876.8602
1778 -209.566631 0.757E-04 0.248973 0.825E-03 0.003231 0.723E-05 27877.9430
1799 -209.566623 0.754E-04 0.248913 0.822E-03 0.003230 0.719E-05 27928.2134
1804 -209.566625 0.752E-04 0.248943 0.820E-03 0.003230 0.717E-05 27942.2139
1806 -209.566623 0.752E-04 0.248922 0.820E-03 0.003230 0.717E-05 27948.3716
1807 -209.566624 0.751E-04 0.248926 0.819E-03 0.003230 0.716E-05 27953.7134
1815 -209.566622 0.750E-04 0.248914 0.818E-03 0.003230 0.715E-05 27974.6537
1816 -209.566622 0.750E-04 0.248919 0.818E-03 0.003230 0.715E-05 27978.6525
1836 -209.566623 0.748E-04 0.248927 0.817E-03 0.003230 0.713E-05 28017.4474
1845 -209.566620 0.746E-04 0.248894 0.814E-03 0.003230 0.711E-05 28031.6965
1857 -209.566626 0.745E-04 0.248955 0.812E-03 0.003231 0.710E-05 28046.8283
1897 -209.566620 0.735E-04 0.248883 0.801E-03 0.003230 0.701E-05 28095.6387
1908 -209.566609 0.733E-04 0.248760 0.799E-03 0.003229 0.699E-05 28109.3479
1919 -209.566607 0.731E-04 0.248744 0.797E-03 0.003229 0.698E-05 28128.9465
1935 -209.566613 0.727E-04 0.248805 0.792E-03 0.003229 0.693E-05 28142.7585
1972 -209.566614 0.718E-04 0.248837 0.784E-03 0.003229 0.685E-05 28189.9559
1984 -209.566614 0.715E-04 0.248827 0.780E-03 0.003230 0.682E-05 28192.6050
1997 -209.566609 0.713E-04 0.248768 0.778E-03 0.003229 0.681E-05 28211.7049
2040 -209.566607 0.699E-04 0.248729 0.763E-03 0.003229 0.667E-05 28248.6784
2044 -209.566604 0.699E-04 0.248702 0.762E-03 0.003229 0.667E-05 28254.8998
2051 -209.566613 0.699E-04 0.248807 0.762E-03 0.003230 0.667E-05 28266.1203
2066 -209.566608 0.697E-04 0.248742 0.760E-03 0.003229 0.665E-05 28294.4320
2074 -209.566605 0.696E-04 0.248714 0.758E-03 0.003229 0.664E-05 28298.0930
2077 -209.566610 0.696E-04 0.248758 0.758E-03 0.003229 0.664E-05 28308.5045
2104 -209.566611 0.692E-04 0.248784 0.754E-03 0.003229 0.661E-05 28340.2958
2117 -209.566613 0.690E-04 0.248808 0.751E-03 0.003230 0.659E-05 28364.0236
2135 -209.566621 0.687E-04 0.248894 0.748E-03 0.003230 0.656E-05 28382.9296
2166 -209.566618 0.682E-04 0.248873 0.743E-03 0.003230 0.651E-05 28402.7588
2172 -209.566618 0.681E-04 0.248869 0.742E-03 0.003230 0.650E-05 28415.7260
2181 -209.566619 0.680E-04 0.248887 0.740E-03 0.003230 0.649E-05 28429.2200
2206 -209.566618 0.677E-04 0.248881 0.738E-03 0.003230 0.646E-05 28468.3907
2246 -209.566660 0.670E-04 0.249363 0.731E-03 0.003234 0.639E-05 28508.8720
2254 -209.566659 0.668E-04 0.249358 0.729E-03 0.003233 0.637E-05 28524.7074
2281 -209.566656 0.663E-04 0.249326 0.724E-03 0.003233 0.632E-05 28536.9446
2299 -209.566660 0.661E-04 0.249366 0.720E-03 0.003233 0.630E-05 28558.7670
2310 -209.566661 0.658E-04 0.249374 0.718E-03 0.003234 0.628E-05 28582.8089
2345 -209.566648 0.653E-04 0.249243 0.712E-03 0.003232 0.622E-05 28610.9914
2352 -209.566644 0.652E-04 0.249192 0.711E-03 0.003232 0.621E-05 28617.1889
2357 -209.566649 0.652E-04 0.249236 0.710E-03 0.003233 0.621E-05 28623.0776
2384 -209.566655 0.648E-04 0.249300 0.706E-03 0.003233 0.618E-05 28662.8595
2404 -209.566661 0.645E-04 0.249361 0.703E-03 0.003234 0.615E-05 28682.5700
2405 -209.566661 0.644E-04 0.249369 0.702E-03 0.003234 0.615E-05 28708.4440
2436 -209.566667 0.641E-04 0.249434 0.699E-03 0.003234 0.611E-05 28732.2572
2455 -209.566669 0.638E-04 0.249464 0.696E-03 0.003234 0.609E-05 28735.1722
2456 -209.566669 0.638E-04 0.249466 0.696E-03 0.003234 0.609E-05 28759.6120
2480 -209.566671 0.635E-04 0.249495 0.692E-03 0.003234 0.605E-05 28779.2151
2492 -209.566678 0.633E-04 0.249574 0.691E-03 0.003235 0.603E-05 28798.3925
2524 -209.566684 0.629E-04 0.249636 0.686E-03 0.003236 0.600E-05 28817.5892
2527 -209.566686 0.629E-04 0.249661 0.686E-03 0.003236 0.600E-05 28821.8639
2544 -209.566672 0.621E-04 0.249508 0.679E-03 0.003235 0.592E-05 28851.0399
2565 -209.566674 0.619E-04 0.249546 0.676E-03 0.003235 0.589E-05 28859.4296
2568 -209.566674 0.620E-04 0.249556 0.678E-03 0.003235 0.590E-05 28881.6176
2590 -209.566678 0.616E-04 0.249607 0.674E-03 0.003235 0.586E-05 28891.8907
2593 -209.566678 0.616E-04 0.249608 0.673E-03 0.003235 0.586E-05 28908.0869
2614 -209.566672 0.613E-04 0.249545 0.671E-03 0.003234 0.584E-05 28920.7189
2624 -209.566671 0.613E-04 0.249533 0.670E-03 0.003234 0.583E-05 28924.2239
2632 -209.566671 0.612E-04 0.249541 0.669E-03 0.003234 0.582E-05 28939.1802
2649 -209.566678 0.611E-04 0.249600 0.668E-03 0.003235 0.581E-05 28966.1749
2667 -209.566675 0.608E-04 0.249576 0.664E-03 0.003235 0.579E-05 28993.0048
2698 -209.566674 0.603E-04 0.249542 0.659E-03 0.003235 0.574E-05 29013.1397
2707 -209.566677 0.603E-04 0.249569 0.659E-03 0.003235 0.574E-05 29029.1707
2725 -209.566684 0.602E-04 0.249656 0.658E-03 0.003236 0.573E-05 29041.6655
2735 -209.566683 0.601E-04 0.249647 0.657E-03 0.003236 0.572E-05 29061.6709
2751 -209.566683 0.600E-04 0.249641 0.657E-03 0.003235 0.571E-05 29082.6125
2762 -209.566683 0.600E-04 0.249646 0.656E-03 0.003236 0.570E-05 29090.8923
2766 -209.566679 0.599E-04 0.249600 0.655E-03 0.003235 0.570E-05 29102.0520
2802 -209.566680 0.595E-04 0.249612 0.650E-03 0.003235 0.566E-05 29137.4590
2829 -209.566685 0.592E-04 0.249669 0.647E-03 0.003236 0.563E-05 29167.8691
2847 -209.566685 0.590E-04 0.249678 0.645E-03 0.003236 0.561E-05 29173.0698
2861 -209.566686 0.588E-04 0.249680 0.644E-03 0.003236 0.559E-05 29186.7546
2872 -209.566682 0.581E-04 0.249638 0.637E-03 0.003235 0.551E-05 29206.1093
2890 -209.566674 0.579E-04 0.249539 0.635E-03 0.003235 0.549E-05 29239.1678
2917 -209.566675 0.576E-04 0.249554 0.632E-03 0.003235 0.546E-05 29266.1207
2920 -209.566678 0.576E-04 0.249589 0.631E-03 0.003235 0.546E-05 29273.3902
2927 -209.566679 0.576E-04 0.249595 0.631E-03 0.003235 0.546E-05 29278.6187
2958 -209.566670 0.573E-04 0.249501 0.628E-03 0.003234 0.544E-05 29298.7345
2985 -209.566671 0.571E-04 0.249517 0.626E-03 0.003234 0.542E-05 29329.5327
2991 -209.566669 0.571E-04 0.249496 0.626E-03 0.003234 0.541E-05 29331.6196
3004 -209.566678 0.571E-04 0.249600 0.625E-03 0.003235 0.541E-05 29344.7026
3023 -209.566680 0.568E-04 0.249631 0.623E-03 0.003235 0.538E-05 29386.8982
3056 -209.566674 0.563E-04 0.249564 0.618E-03 0.003235 0.534E-05 29406.0142
3057 -209.566674 0.563E-04 0.249561 0.617E-03 0.003235 0.534E-05 29411.2887
3082 -209.566676 0.561E-04 0.249575 0.615E-03 0.003235 0.532E-05 29438.8330
3088 -209.566675 0.560E-04 0.249562 0.614E-03 0.003235 0.531E-05 29444.1811
3108 -209.566678 0.559E-04 0.249593 0.613E-03 0.003235 0.530E-05 29455.3005
3110 -209.566677 0.558E-04 0.249585 0.612E-03 0.003235 0.529E-05 29457.8100
3138 -209.566677 0.555E-04 0.249583 0.609E-03 0.003235 0.526E-05 29495.4962
3139 -209.566677 0.555E-04 0.249589 0.609E-03 0.003235 0.526E-05 29590.8901
3274 -209.566645 0.535E-04 0.249202 0.588E-03 0.003232 0.507E-05 29601.9835
3294 -209.566644 0.534E-04 0.249199 0.586E-03 0.003232 0.505E-05 29603.5490
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
3.232176159667420E-003
-------
.. >>>>> [ RES MEM : 29.164391 GB ] [ VIRT MEM : 45.147324 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 205105.381235 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41942917
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 29.164391 GB ] [ VIRT MEM : 45.147324 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 205106.294688 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41942917
* pt2_n_tasks_max 638
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9624864847122507
Summary at N_det = 41943040
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -209.53887226
# PT2 -0.02777221 0.00005336
# rPT2 -0.02768273 0.00005319
#
# E+PT2 -209.56664447 0.00005336
# E+rPT2 -209.56655500 0.00005319
# ============ =============================
N_det = 41943040
N_states = 1
* State 1
< S^2 > = 2.238233865014254E-003
E = -209.538872261808
Variance = 0.249199082357171 +/- 5.860303648584940E-004
PT norm = 5.685223091196528E-002 +/- 4.441200239105481E-005
PT2 = -2.777221033883934E-002 +/- 5.335833812577015E-005
rPT2 = -2.768273486318017E-002 +/- 5.318643021401460E-005
E+PT2 = -209.566644472147 +/- 5.335833812577015E-005
E+rPT2 = -209.566554996672 +/- 5.318643021401460E-005
-----
Energy components
=================
State 1
---------
Vnn = 161.275575866652
Ven = -810.311371585280
Vee = 230.077299945963
Vecp = 0.000000000000000E+000
T = 209.419623510857
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0328 -209.58555677
-0.0383 -209.58614446
-0.0441 -209.58608179
-0.0505 -209.58562754
-0.0568 -209.58549103
-0.0633 -209.58561657
-0.0704 -209.58581056
=========== ===================
* Number of unique alpha determinants 2880906
* Number of unique beta determinants 2880906
.. >>>>> [ RES MEM : 46.121956 GB ] [ VIRT MEM : 67.063114 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 209144.717755 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) 132.6218291036785
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -209.5388722617 0.002238 0.921E-03
1 -209.5463259289 0.001820 0.100E-03
2 -209.5465437904 0.001896 0.125E-04
3 -209.5465745115 0.001918 0.156E-05
4 -209.5465821416 0.001918 0.377E-06
5 -209.5465843406 0.001914 0.114E-06
6 -209.5465851281 0.001913 0.475E-07
7 -209.5465854245 0.001913 0.153E-07
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