loos/Ec
2
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
9d9333ca7a
Ec/output/pyrrole.fci.out

4477 lines
228 KiB
Plaintext
Raw Normal View History

Added outputs in output
2021-06-21 14:01:29 +02:00
Master : irene4017
Slaves : irene4019,irene4021,irene4020,irene4018
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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: 11/05/2021 17:27:54
===============
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://10.131.0.18:41279
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.012867 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.000285 s ] [ CPU TIME: 0.024023 s ] <<<<< ..
* mo_num 95
MO map initialized: 10399080
.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.016350 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.046591 s ] [ CPU TIME: 0.727028 s ] <<<<< ..
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.016586 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.094399 s ] [ CPU TIME: 6.800868 s ] <<<<< ..
* N_int 2
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.016586 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.100072 s ] [ CPU TIME: 7.520357 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.016586 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.105371 s ] [ CPU TIME: 8.195634 s ] <<<<< ..
AO map initialized : 12753775
Providing the AO integrals
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.016788 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.137875 s ] [ CPU TIME: 12.317812 s ] <<<<< ..
.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.016788 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.138636 s ] [ CPU TIME: 12.415048 s ] <<<<< ..
.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.016788 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.139425 s ] [ CPU TIME: 12.515487 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.016907 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.144692 s ] [ CPU TIME: 13.134352 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.016949 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.148617 s ] [ CPU TIME: 13.616093 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.016975 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.153267 s ] [ CPU TIME: 14.152600 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.016975 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.154506 s ] [ CPU TIME: 14.310899 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.017155 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.158066 s ] [ CPU TIME: 14.753938 s ] <<<<< ..
.. >>>>> [ IO READ: is_periodic ] <<<<< ..
.. >>>>> [ RES MEM : 0.019379 GB ] [ VIRT MEM : 8.750160 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.208618 s ] [ CPU TIME: 18.035925 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019844 GB ] [ VIRT MEM : 8.762051 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.211438 s ] [ CPU TIME: 18.135148 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.019886 GB ] [ VIRT MEM : 8.762051 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.215588 s ] [ CPU TIME: 18.662449 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.019894 GB ] [ VIRT MEM : 8.762051 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.219125 s ] [ CPU TIME: 19.111437 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.019909 GB ] [ VIRT MEM : 8.762051 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.222135 s ] [ CPU TIME: 19.494335 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 : 236.068102000000 s
wall time : 2.19999909400940 s ( x 107.303726916440 )
AO -> MO integrals transformation
---------------------------------
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.122650 GB ] [ VIRT MEM : 8.905060 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.352970 s ] [ CPU TIME: 244.306396 s ] <<<<< ..
Read mo_coef
Buffers : 29.57607 MB / core
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 0.761559 GB ] [ VIRT MEM : 11.126198 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.467743 s ] [ CPU TIME: 250.682905 s ] <<<<< ..
.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.762566 GB ] [ VIRT MEM : 11.126198 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.468418 s ] [ CPU TIME: 250.772954 s ] <<<<< ..
2.000000 % in 2.55788612365723 s 99.9037971496582 MB
Molecular integrals provided:
Size of MO map 99.9037971496582 MB
Number of MO integrals: 5440788
cpu time : 282.168424000000 s
wall time : 3.02094221115112 s ( x 93.4041117895070 )
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 0.521439 GB ] [ VIRT MEM : 9.425426 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.334682 s ] [ CPU TIME: 527.486867 s ] <<<<< ..
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.521439 GB ] [ VIRT MEM : 9.425426 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.418348 s ] [ CPU TIME: 538.112581 s ] <<<<< ..
* mo_label Canonical
* Number of determinants 1
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.521439 GB ] [ VIRT MEM : 9.425426 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.438957 s ] [ CPU TIME: 540.731070 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.521439 GB ] [ VIRT MEM : 9.425426 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.442643 s ] [ CPU TIME: 541.199392 s ] <<<<< ..
* Dimension of the psi arrays 5242880
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.677723 GB ] [ VIRT MEM : 9.597305 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.542280 s ] [ CPU TIME: 550.374302 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 0.716736 GB ] [ VIRT MEM : 9.640278 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.564606 s ] [ CPU TIME: 550.385562 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 0.716736 GB ] [ VIRT MEM : 9.640278 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.565283 s ] [ CPU TIME: 550.385834 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 1.462719 GB ] [ VIRT MEM : 11.762447 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.752416 s ] [ CPU TIME: 574.300798 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 1.462719 GB ] [ VIRT MEM : 11.762447 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.753170 s ] [ CPU TIME: 574.401232 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.462719 GB ] [ VIRT MEM : 11.762447 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.761693 s ] [ CPU TIME: 575.484983 s ] <<<<< ..
.. >>>>> [ IO READ: restore_symm ] <<<<< ..
.. >>>>> [ RES MEM : 1.470207 GB ] [ VIRT MEM : 11.822556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.799000 s ] [ CPU TIME: 580.229872 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.470207 GB ] [ VIRT MEM : 11.822556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.824595 s ] [ CPU TIME: 583.505659 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.470207 GB ] [ VIRT MEM : 11.822556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.825364 s ] [ CPU TIME: 583.603589 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 1.471848 GB ] [ VIRT MEM : 11.822556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.866838 s ] [ CPU TIME: 588.900292 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 1.471848 GB ] [ VIRT MEM : 11.822556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.889292 s ] [ CPU TIME: 591.752554 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.471848 GB ] [ VIRT MEM : 11.822556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.889531 s ] [ CPU TIME: 591.784005 s ] <<<<< ..
* Nuclear repulsion energy 161.2755758666519
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 1.471848 GB ] [ VIRT MEM : 11.822556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.905206 s ] [ CPU TIME: 593.774569 s ] <<<<< ..
.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< ..
.. >>>>> [ RES MEM : 1.764763 GB ] [ VIRT MEM : 12.144840 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.408091 s ] [ CPU TIME: 636.690679 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.765125 GB ] [ VIRT MEM : 12.144974 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.963104 s ] [ CPU TIME: 667.334774 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.765125 GB ] [ VIRT MEM : 12.316853 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.963975 s ] [ CPU TIME: 667.449392 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 1.765125 GB ] [ VIRT MEM : 12.316853 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.964685 s ] [ CPU TIME: 667.540328 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.765125 GB ] [ VIRT MEM : 12.316853 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.965371 s ] [ CPU TIME: 667.628080 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.765125 GB ] [ VIRT MEM : 12.316853 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.966180 s ] [ CPU TIME: 667.730023 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.765125 GB ] [ VIRT MEM : 12.316853 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.966839 s ] [ CPU TIME: 667.815327 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.765125 GB ] [ VIRT MEM : 12.316853 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.967533 s ] [ CPU TIME: 667.902861 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 1.765125 GB ] [ VIRT MEM : 12.316853 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.968256 s ] [ CPU TIME: 667.994859 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 1.765125 GB ] [ VIRT MEM : 12.316853 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.968987 s ] [ CPU TIME: 668.089781 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 1.765125 GB ] [ VIRT MEM : 12.316853 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.969684 s ] [ CPU TIME: 668.176851 s ] <<<<< ..
* Target maximum memory (GB) 250
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.805264 GB ] [ VIRT MEM : 12.357948 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.984690 s ] [ CPU TIME: 669.992120 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.805473 GB ] [ VIRT MEM : 12.357948 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.985138 s ] [ CPU TIME: 670.048523 s ] <<<<< ..
* Energy of state 1 -208.8286146930022
* S^2 of state 1 0.000000000000000
* Saved determinants 1
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.805557 GB ] [ VIRT MEM : 12.358139 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.066930 s ] [ CPU TIME: 680.476725 s ] <<<<< ..
* Number of generators 1
* Number of comb teeth 1
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 1.805557 GB ] [ VIRT MEM : 12.358139 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.067612 s ] [ CPU TIME: 680.567808 s ] <<<<< ..
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 1.805557 GB ] [ VIRT MEM : 12.358139 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.068358 s ] [ CPU TIME: 680.662758 s ] <<<<< ..
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 1.805557 GB ] [ VIRT MEM : 12.358139 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.069127 s ] [ CPU TIME: 680.759596 s ] <<<<< ..
* Number of unique beta determinants 1
* Number of unique alpha determinants 1
.. >>>>> [ RES MEM : 1.806000 GB ] [ VIRT MEM : 12.916756 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.069703 s ] [ CPU TIME: 680.835266 s ] <<<<< ..
* Number of selectors 1
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
.. >>>>> [ RES MEM : 1.806229 GB ] [ VIRT MEM : 13.174675 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.070653 s ] [ CPU TIME: 680.956218 s ] <<<<< ..
* Number of core MOs 5
* pt2_n_tasks_max 1
* PT2 Energy denominator -208.8286146930022
* 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 : 1.809250 GB ] [ VIRT MEM : 13.389526 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.677527 s ] [ CPU TIME: 728.938505 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.809456 GB ] [ VIRT MEM : 13.389526 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.774184 s ] [ CPU TIME: 729.034284 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.809456 GB ] [ VIRT MEM : 13.389526 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.774950 s ] [ CPU TIME: 729.034542 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.809456 GB ] [ VIRT MEM : 13.389526 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.790789 s ] [ CPU TIME: 729.034783 s ] <<<<< ..
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.809456 GB ] [ VIRT MEM : 13.389526 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.791372 s ] [ CPU TIME: 729.035015 s ] <<<<< ..
Overlap of perturbed states:
0.421811915366375
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.1925790293742351E-11
Summary at N_det = 1
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -208.82861469
# PT2 -0.86033424 0.00000000
# rPT2 -0.60509708 0.00000000
#
# E+PT2 -209.68894893 0.00000000
# E+rPT2 -209.43371177 0.00000000
# ============ =============================
N_det = 1
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -208.828614693002
Variance = 2.27930173886786 +/- 0.000000000000000E+000
PT norm = 0.649470488449148 +/- 0.000000000000000E+000
PT2 = -0.860334240666221 +/- 0.000000000000000E+000
rPT2 = -0.605097081666058 +/- 0.000000000000000E+000
E+PT2 = -209.688948933668 +/- 0.000000000000000E+000
E+rPT2 = -209.433711774668 +/- 0.000000000000000E+000
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.807907 GB ] [ VIRT MEM : 13.389530 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.063594 s ] [ CPU TIME: 729.307509 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 = -809.776236573897
Vee = 231.032965541548
Vecp = 0.000000000000000E+000
T = 208.639080472696
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.814510 GB ] [ VIRT MEM : 13.397358 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.235726 s ] [ CPU TIME: 751.083616 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.814514 GB ] [ VIRT MEM : 13.397358 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.239089 s ] [ CPU TIME: 751.509924 s ] <<<<< ..
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.814514 GB ] [ VIRT MEM : 13.397358 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.242922 s ] [ CPU TIME: 751.992411 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 1.814514 GB ] [ VIRT MEM : 13.397358 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.315526 s ] [ CPU TIME: 761.190530 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.815441 GB ] [ VIRT MEM : 13.397358 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.510773 s ] [ CPU TIME: 786.175062 s ] <<<<< ..
* Energy of state 1 -208.8473778554279
* S^2 of state 1 0.000000000000000
* Saved determinants 5
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.815651 GB ] [ VIRT MEM : 13.397358 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.001348 s ] [ CPU TIME: 815.361238 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 : 1.815651 GB ] [ VIRT MEM : 13.397358 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.001751 s ] [ CPU TIME: 815.418889 s ] <<<<< ..
* Number of selectors 5
* pt2_n_tasks_max 1
* PT2 Energy denominator -208.8473778554279
* Estimated memory/thread (Gb) 0.7450580596923828E-06
Overlap of perturbed states:
0.367583599306261
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.3043946146642916E-01
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -208.84737786
# PT2 -0.81733084 0.00000000
# rPT2 -0.59764598 0.00000000
#
# E+PT2 -209.66470870 0.00000000
# E+rPT2 -209.44502384 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -208.847377855428
Variance = 2.24869873578749 +/- 0.000000000000000E+000
PT norm = 0.606286730273937 +/- 0.000000000000000E+000
PT2 = -0.817330844412529 +/- 0.000000000000000E+000
rPT2 = -0.597645982905279 +/- 0.000000000000000E+000
E+PT2 = -209.664708699840 +/- 0.000000000000000E+000
E+rPT2 = -209.445023838333 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.275575866652
Ven = -809.733039536107
Vee = 230.964112609446
Vecp = 0.000000000000000E+000
T = 208.645973204581
Starting slaves
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6051 -210.35235437
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.034622 GB ] [ VIRT MEM : 13.633698 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.108558 s ] [ CPU TIME: 930.524663 s ] <<<<< ..
* Energy of state 1 -208.8576555268958
* S^2 of state 1 0.3966610132806458E-02
* Saved determinants 10
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.034740 GB ] [ VIRT MEM : 13.633698 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.211182 s ] [ CPU TIME: 1027.451396 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 7
* Number of unique alpha determinants 6
.. >>>>> [ RES MEM : 2.034740 GB ] [ VIRT MEM : 13.633698 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.211811 s ] [ CPU TIME: 1027.513681 s ] <<<<< ..
* Number of selectors 10
* pt2_n_tasks_max 1
* PT2 Energy denominator -208.8576555268958
* Estimated memory/thread (Gb) 0.1490116119384766E-05
Overlap of perturbed states:
0.337055700545943
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.4667062589007530E-01
Summary at N_det = 10
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -208.85765553
# PT2 -0.79315476 0.00000000
# rPT2 -0.59320996 0.00000000
#
# E+PT2 -209.65081028 0.00000000
# E+rPT2 -209.45086548 0.00000000
# ============ =============================
N_det = 10
N_states = 1
* State 1
< S^2 > = 3.966610132806458E-003
E = -208.857655526896
Variance = 2.23175664306418 +/- 0.000000000000000E+000
PT norm = 0.580564983913035 +/- 0.000000000000000E+000
PT2 = -0.793154755290851 +/- 0.000000000000000E+000
rPT2 = -0.593209957496156 +/- 0.000000000000000E+000
E+PT2 = -209.650810282187 +/- 0.000000000000000E+000
E+rPT2 = -209.450865484392 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.275575866652
Ven = -809.704688169213
Vee = 230.922973677120
Vecp = 0.000000000000000E+000
T = 208.648483098545
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5976 -210.23204284
-0.6051 -210.31175019
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.034824 GB ] [ VIRT MEM : 13.633698 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.041427 s ] [ CPU TIME: 1112.603756 s ] <<<<< ..
* Energy of state 1 -208.8665759064783
* S^2 of state 1 0.8687852610986143E-03
* Saved determinants 20
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.034931 GB ] [ VIRT MEM : 13.633698 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.223748 s ] [ CPU TIME: 1246.466985 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 12
* Number of unique alpha determinants 12
.. >>>>> [ RES MEM : 2.034931 GB ] [ VIRT MEM : 13.633698 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.224189 s ] [ CPU TIME: 1246.525655 s ] <<<<< ..
* Number of selectors 20
* pt2_n_tasks_max 1
* PT2 Energy denominator -208.8665759064783
* Estimated memory/thread (Gb) 0.2980232238769531E-05
Overlap of perturbed states:
0.323495191082549
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.6080033970409332E-01
Summary at N_det = 20
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -208.86657591
# PT2 -0.77609409 0.00000000
# rPT2 -0.58639736 0.00000000
#
# E+PT2 -209.64266999 0.00000000
# E+rPT2 -209.45297327 0.00000000
# ============ =============================
N_det = 20
N_states = 1
* State 1
< S^2 > = 8.687852610986143E-004
E = -208.866575906478
Variance = 2.21049446253625 +/- 0.000000000000000E+000
PT norm = 0.568766376540095 +/- 0.000000000000000E+000
PT2 = -0.776094088478323 +/- 0.000000000000000E+000
rPT2 = -0.586397361854801 +/- 0.000000000000000E+000
E+PT2 = -209.642669994957 +/- 0.000000000000000E+000
E+rPT2 = -209.452973268333 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.275575866652
Ven = -809.725851273161
Vee = 230.917627341532
Vecp = 0.000000000000000E+000
T = 208.666072158499
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5932 -209.63440176
-0.5976 -209.84850006
-0.6051 -210.07261723
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.038063 GB ] [ VIRT MEM : 13.633698 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.809587 s ] [ CPU TIME: 1437.548746 s ] <<<<< ..
* Energy of state 1 -208.8770329418567
* S^2 of state 1 0.4327901421690382E-02
* Saved determinants 40
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.038155 GB ] [ VIRT MEM : 13.633736 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.514607 s ] [ CPU TIME: 1466.199333 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 18
* Number of unique alpha determinants 18
.. >>>>> [ RES MEM : 2.038155 GB ] [ VIRT MEM : 13.633736 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.515060 s ] [ CPU TIME: 1466.261251 s ] <<<<< ..
* Number of selectors 40
* pt2_n_tasks_max 1
* PT2 Energy denominator -208.8770329418567
* Estimated memory/thread (Gb) 0.5960464477539062E-05
Overlap of perturbed states:
0.308708184541752
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.7744481917524811E-01
Summary at N_det = 40
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -208.87703294
# PT2 -0.75483474 0.00000000
# rPT2 -0.57677850 0.00000000
#
# E+PT2 -209.63186768 0.00000000
# E+rPT2 -209.45381144 0.00000000
# ============ =============================
N_det = 40
N_states = 1
* State 1
< S^2 > = 4.327901421690382E-003
E = -208.877032941857
Variance = 2.18274957678861 +/- 0.000000000000000E+000
PT norm = 0.555615140670007 +/- 0.000000000000000E+000
PT2 = -0.754834738406638 +/- 0.000000000000000E+000
rPT2 = -0.576778496018152 +/- 0.000000000000000E+000
E+PT2 = -209.631867680263 +/- 0.000000000000000E+000
E+rPT2 = -209.453811437875 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.275575866652
Ven = -809.786836144592
Vee = 230.933756924297
Vecp = 0.000000000000000E+000
T = 208.700470411786
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5864 -209.50407081
-0.5932 -209.55395478
-0.5976 -209.67021011
-0.6051 -209.84885046
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.043243 GB ] [ VIRT MEM : 13.791836 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.513386 s ] [ CPU TIME: 1684.118616 s ] <<<<< ..
* Energy of state 1 -208.8897612000012
* S^2 of state 1 0.7992317779529984E-02
* Saved determinants 80
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.044212 GB ] [ VIRT MEM : 13.792019 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.599594 s ] [ CPU TIME: 1792.101434 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 33
* Number of unique alpha determinants 33
.. >>>>> [ RES MEM : 2.044529 GB ] [ VIRT MEM : 13.792019 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.600112 s ] [ CPU TIME: 1792.169345 s ] <<<<< ..
* Number of selectors 80
* pt2_n_tasks_max 1
* PT2 Energy denominator -208.8897612000012
* Estimated memory/thread (Gb) 0.1192092895507812E-04
Overlap of perturbed states:
0.292447431208909
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9746950748180118E-01
Summary at N_det = 80
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -208.88976120
# PT2 -0.73177514 0.00000000
# rPT2 -0.56619335 0.00000000
#
# E+PT2 -209.62153634 0.00000000
# E+rPT2 -209.45595455 0.00000000
# ============ =============================
N_det = 80
N_states = 1
* State 1
< S^2 > = 7.992317779529984E-003
E = -208.889761200001
Variance = 2.15277271488035 +/- 0.000000000000000E+000
PT norm = 0.540784089271226 +/- 0.000000000000000E+000
PT2 = -0.731775142295695 +/- 0.000000000000000E+000
rPT2 = -0.566193351176549 +/- 0.000000000000000E+000
E+PT2 = -209.621536342297 +/- 0.000000000000000E+000
E+rPT2 = -209.455954551178 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.275575866652
Ven = -809.807404793185
Vee = 230.924926286099
Vecp = 0.000000000000000E+000
T = 208.717141440432
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5768 -209.57058846
-0.5864 -209.53983603
-0.5932 -209.55532863
-0.5976 -209.62056440
-0.6051 -209.73967175
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.050991 GB ] [ VIRT MEM : 13.969967 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.657575 s ] [ CPU TIME: 1893.045571 s ] <<<<< ..
* Energy of state 1 -208.9057332218759
* S^2 of state 1 0.1327099065824186E-01
* Saved determinants 160
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.051010 GB ] [ VIRT MEM : 13.969967 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.155454 s ] [ CPU TIME: 1956.223252 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 69
* Number of unique alpha determinants 69
.. >>>>> [ RES MEM : 2.051010 GB ] [ VIRT MEM : 13.969967 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.155963 s ] [ CPU TIME: 1956.294328 s ] <<<<< ..
* Number of selectors 160
* pt2_n_tasks_max 1
* PT2 Energy denominator -208.9057332218759
* Estimated memory/thread (Gb) 0.2384185791015625E-04
Overlap of perturbed states:
0.274752467074600
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.1223481007998467
Summary at N_det = 160
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -208.90573322
# PT2 -0.70519571 0.00000000
# rPT2 -0.55320208 0.00000000
#
# E+PT2 -209.61092893 0.00000000
# E+rPT2 -209.45893530 0.00000000
# ============ =============================
N_det = 160
N_states = 1
* State 1
< S^2 > = 1.327099065824186E-002
E = -208.905733221876
Variance = 2.11576762181167 +/- 0.000000000000000E+000
PT norm = 0.524168357567108 +/- 0.000000000000000E+000
PT2 = -0.705195710894907 +/- 0.000000000000000E+000
rPT2 = -0.553202075782795 +/- 0.000000000000000E+000
E+PT2 = -209.610928932771 +/- 0.000000000000000E+000
E+rPT2 = -209.458935297659 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.275575866652
Ven = -809.804106575890
Vee = 230.896821023244
Vecp = 0.000000000000000E+000
T = 208.725976464119
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5662 -209.58586319
-0.5768 -209.57936602
-0.5864 -209.56031961
-0.5932 -209.56436919
-0.5976 -209.60262994
-0.6051 -209.68115467
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.058369 GB ] [ VIRT MEM : 14.188889 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.451891 s ] [ CPU TIME: 2082.254415 s ] <<<<< ..
* Energy of state 1 -208.9277354577709
* S^2 of state 1 0.2218594812951024E-01
* Saved determinants 320
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.058258 GB ] [ VIRT MEM : 14.187344 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.287212 s ] [ CPU TIME: 2157.958205 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 118
* Number of unique alpha determinants 118
.. >>>>> [ RES MEM : 2.058350 GB ] [ VIRT MEM : 14.187344 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.288343 s ] [ CPU TIME: 2158.107772 s ] <<<<< ..
* Number of selectors 320
* pt2_n_tasks_max 1
* PT2 Energy denominator -208.9277354577709
* Estimated memory/thread (Gb) 0.4768371582031250E-04
Overlap of perturbed states:
0.254303354879858
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.1563628017106880
Summary at N_det = 320
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -208.92773546
# PT2 -0.67079452 0.00000000
# rPT2 -0.53479449 0.00000000
#
# E+PT2 -209.59852998 0.00000000
# E+rPT2 -209.46252994 0.00000000
# ============ =============================
N_det = 320
N_states = 1
* State 1
< S^2 > = 2.218594812951024E-002
E = -208.927735457771
Variance = 2.06108605323378 +/- 0.000000000000000E+000
PT norm = 0.504284993708773 +/- 0.000000000000000E+000
PT2 = -0.670794518862827 +/- 0.000000000000000E+000
rPT2 = -0.534794486718948 +/- 0.000000000000000E+000
E+PT2 = -209.598529976634 +/- 0.000000000000000E+000
E+rPT2 = -209.462529944490 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.275575866652
Ven = -809.792710283254
Vee = 230.853329890917
Vecp = 0.000000000000000E+000
T = 208.736069067914
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5532 -209.56696498
-0.5662 -209.57409038
-0.5768 -209.57448265
-0.5864 -209.56556728
-0.5932 -209.56693627
-0.5976 -209.58979950
-0.6051 -209.64065749
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.073463 GB ] [ VIRT MEM : 14.745552 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.155360 s ] [ CPU TIME: 2362.938456 s ] <<<<< ..
* Energy of state 1 -208.9567585269052
* S^2 of state 1 0.3198271317005590E-01
* Saved determinants 640
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.073475 GB ] [ VIRT MEM : 14.745552 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.252243 s ] [ CPU TIME: 2375.022309 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 205
* Number of unique alpha determinants 205
.. >>>>> [ RES MEM : 2.073475 GB ] [ VIRT MEM : 14.745552 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.252986 s ] [ CPU TIME: 2375.124578 s ] <<<<< ..
* Number of selectors 640
* pt2_n_tasks_max 1
* PT2 Energy denominator -208.9567585269052
* Estimated memory/thread (Gb) 0.9536743164062500E-04
Overlap of perturbed states:
0.228830389905942
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.2005810906023660
Summary at N_det = 640
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -208.95675853
# PT2 -0.62758721 0.00000000
# rPT2 -0.51071915 0.00000000
#
# E+PT2 -209.58434574 0.00000000
# E+rPT2 -209.46747768 0.00000000
# ============ =============================
N_det = 640
N_states = 1
* State 1
< S^2 > = 3.198271317005590E-002
E = -208.956758526905
Variance = 1.99361516913850 +/- 0.000000000000000E+000
PT norm = 0.478362195314326 +/- 0.000000000000000E+000
PT2 = -0.627587211290935 +/- 0.000000000000000E+000
rPT2 = -0.510719149238303 +/- 0.000000000000000E+000
E+PT2 = -209.584345738196 +/- 0.000000000000000E+000
E+rPT2 = -209.467477676143 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.275575866652
Ven = -809.888535529837
Vee = 230.871245070266
Vecp = 0.000000000000000E+000
T = 208.784956066014
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5348 -209.57243576
-0.5532 -209.57025480
-0.5662 -209.57270305
-0.5768 -209.57319712
-0.5864 -209.56846275
-0.5932 -209.56886299
-0.5976 -209.58267414
=========== ===================
* Number of unique alpha determinants 352
* Number of unique beta determinants 352
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 2.075718 GB ] [ VIRT MEM : 14.761200 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.046257 s ] [ CPU TIME: 2691.107707 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 2.075718 GB ] [ VIRT MEM : 14.761200 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.136160 s ] [ CPU TIME: 2702.528361 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 2.075718 GB ] [ VIRT MEM : 14.761200 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.137589 s ] [ CPU TIME: 2702.713439 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 2.075718 GB ] [ VIRT MEM : 14.761200 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.138229 s ] [ CPU TIME: 2702.795087 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 2.075718 GB ] [ VIRT MEM : 14.761200 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.139571 s ] [ CPU TIME: 2702.964746 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.075718 GB ] [ VIRT MEM : 14.761200 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.139816 s ] [ CPU TIME: 2702.998317 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) 0.3784094005823135E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -208.9567585269 0.031983 0.197E-01
1 -208.9944458861 0.033371 0.264E-03
2 -208.9946989052 0.033838 0.382E-05
3 -208.9947045247 0.033798 0.462E-07
4 -208.9947045990 0.033790 0.739E-09
5 -208.9947046002 0.033791 0.953E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.076904 GB ] [ VIRT MEM : 14.762257 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.154883 s ] [ CPU TIME: 2704.921981 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.076904 GB ] [ VIRT MEM : 14.762257 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.155186 s ] [ CPU TIME: 2704.960610 s ] <<<<< ..
* Energy of state 1 -208.9947046001560
* S^2 of state 1 0.3379121936502087E-01
* Saved determinants 1280
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.077148 GB ] [ VIRT MEM : 14.762257 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.402940 s ] [ CPU TIME: 2736.041500 s ] <<<<< ..
* Number of generators 1280
* Number of comb teeth 55
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.077148 GB ] [ VIRT MEM : 14.762257 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.456304 s ] [ CPU TIME: 2742.870231 s ] <<<<< ..
* Number of selectors 1280
* pt2_n_tasks_max 1
* PT2 Energy denominator -208.9947046001560
.. >>>>> [ RES MEM : 2.077255 GB ] [ VIRT MEM : 14.762257 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.496621 s ] [ CPU TIME: 2748.030699 s ] <<<<< ..
* Number of generators 1280
* Number of comb teeth 55
.. >>>>> [ RES MEM : 2.077255 GB ] [ VIRT MEM : 14.762257 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.546731 s ] [ CPU TIME: 2754.442626 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) 0.3322852998971939E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -209.569160 0.359E-03 1.902299 0.122E-02 0.199222 0.115E-03 1.2811
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
0.199293074975730
-------
.. >>>>> [ RES MEM : 2.097157 GB ] [ VIRT MEM : 14.806114 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40.363285 s ] [ CPU TIME: 2968.788112 s ] <<<<< ..
* Number of generators 1280
* Number of comb teeth 55
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.097157 GB ] [ VIRT MEM : 14.806114 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40.413256 s ] [ CPU TIME: 2975.179123 s ] <<<<< ..
* Number of selectors 1280
* pt2_n_tasks_max 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.2574083153433468
Summary at N_det = 1280
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -208.99470460
# PT2 -0.57464030 0.00010667
# rPT2 -0.47914918 0.00008894
#
# E+PT2 -209.56934490 0.00010667
# E+rPT2 -209.47385378 0.00008894
# ============ =============================
N_det = 1280
N_states = 1
* State 1
< S^2 > = 3.379121936502087E-002
E = -208.994704600156
Variance = 1.90257087526449 +/- 7.893279769277647E-004
PT norm = 0.446422529646220 +/- 2.775637534439846E-005
PT2 = -0.574640296886913 +/- 1.066663559444268E-004
rPT2 = -0.479149182862197 +/- 8.894102548418813E-005
E+PT2 = -209.569344897043 +/- 1.066663559444268E-004
E+rPT2 = -209.473853783018 +/- 8.894102548418813E-005
-----
Energy components
=================
State 1
---------
Vnn = 161.275575866652
Ven = -809.850272686331
Vee = 230.787747901716
Vecp = 0.000000000000000E+000
T = 208.792244317807
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5107 -209.57062634
-0.5348 -209.57133749
-0.5532 -209.57061996
-0.5662 -209.57181627
-0.5768 -209.57222808
-0.5864 -209.56962457
-0.5932 -209.56973960
=========== ===================
* Number of unique alpha determinants 612
* Number of unique beta determinants 612
.. >>>>> [ RES MEM : 2.099087 GB ] [ VIRT MEM : 14.806114 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 41.027329 s ] [ CPU TIME: 3053.327758 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) 0.6941724568605423E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -208.9947046002 0.033791 0.217E-01
1 -209.0406961349 0.042332 0.112E-02
2 -209.0410816946 0.041112 0.294E-04
3 -209.0411109411 0.041520 0.301E-06
4 -209.0411114475 0.041540 0.503E-08
5 -209.0411114563 0.041541 0.992E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.100899 GB ] [ VIRT MEM : 14.807339 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 41.050090 s ] [ CPU TIME: 3056.231440 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.100899 GB ] [ VIRT MEM : 14.807339 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 41.050369 s ] [ CPU TIME: 3056.276348 s ] <<<<< ..
* Energy of state 1 -209.0411114563296
* S^2 of state 1 0.4154118403140712E-01
* Saved determinants 2560
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.101120 GB ] [ VIRT MEM : 14.807339 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 41.959315 s ] [ CPU TIME: 3158.527349 s ] <<<<< ..
* Number of generators 2560
* Number of comb teeth 72
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.101120 GB ] [ VIRT MEM : 14.807339 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.009497 s ] [ CPU TIME: 3161.612072 s ] <<<<< ..
* Number of selectors 2560
* pt2_n_tasks_max 1
* PT2 Energy denominator -209.0411114563296
.. >>>>> [ RES MEM : 2.101215 GB ] [ VIRT MEM : 14.807339 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.048936 s ] [ CPU TIME: 3166.661745 s ] <<<<< ..
* Number of generators 2560
* Number of comb teeth 72
.. >>>>> [ RES MEM : 2.101215 GB ] [ VIRT MEM : 14.807339 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.093138 s ] [ CPU TIME: 3172.316600 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) 0.5778266936540603E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -209.556479 0.689E-03 1.793990 0.359E-02 0.168813 0.186E-03 2.1389
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
0.168696488286479
-------
.. >>>>> [ RES MEM : 2.146408 GB ] [ VIRT MEM : 14.822994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 44.783642 s ] [ CPU TIME: 3492.246747 s ] <<<<< ..
* Number of generators 2560
* Number of comb teeth 72
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.146408 GB ] [ VIRT MEM : 14.822994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 44.842330 s ] [ CPU TIME: 3499.814919 s ] <<<<< ..
* Number of selectors 2560
* pt2_n_tasks_max 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.3253262218563949
Summary at N_det = 2560
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -209.04111146
# PT2 -0.51502560 0.00015329
# rPT2 -0.44068380 0.00013117
#
# E+PT2 -209.55613706 0.00015329
# E+rPT2 -209.48179525 0.00013117
# ============ =============================
N_det = 2560
N_states = 1
* State 1
< S^2 > = 4.154118403140712E-002
E = -209.041111456330
Variance = 1.79268647233213 +/- 7.201785010414702E-004
PT norm = 0.410726780581056 +/- 5.227229779574740E-005
PT2 = -0.515025604011486 +/- 1.532929728656445E-004
rPT2 = -0.440683795299674 +/- 1.311657683599270E-004
E+PT2 = -209.556137060341 +/- 1.532929728656445E-004
E+rPT2 = -209.481795251629 +/- 1.311657683599270E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.275575866652
Ven = -809.888114669584
Vee = 230.726320575356
Vecp = 0.000000000000000E+000
T = 208.845106771247
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4791 -209.57277774
-0.5107 -209.57189453
-0.5348 -209.57187741
-0.5532 -209.57138225
-0.5662 -209.57194092
-0.5768 -209.57216781
-0.5864 -209.57059901
=========== ===================
* Number of unique alpha determinants 1050
* Number of unique beta determinants 1050
.. >>>>> [ RES MEM : 2.147423 GB ] [ VIRT MEM : 14.822994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45.096699 s ] [ CPU TIME: 3532.294512 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) 0.1282657310366631E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -209.0411114563 0.041541 0.238E-01
1 -209.0967077402 0.045343 0.129E-02
2 -209.0972069135 0.043790 0.335E-04
3 -209.0972459528 0.044180 0.327E-06
4 -209.0972465465 0.044187 0.651E-08
5 -209.0972465593 0.044184 0.133E-09
6 -209.0972465595 0.044184 0.217E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.151478 GB ] [ VIRT MEM : 14.822994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45.257476 s ] [ CPU TIME: 3552.757232 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.151478 GB ] [ VIRT MEM : 14.822994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45.257746 s ] [ CPU TIME: 3552.795817 s ] <<<<< ..
* Energy of state 1 -209.0972465595457
* S^2 of state 1 0.4418428274873375E-01
* Saved determinants 5120
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.151764 GB ] [ VIRT MEM : 14.823235 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46.313165 s ] [ CPU TIME: 3645.020406 s ] <<<<< ..
* Number of generators 5120
* Number of comb teeth 89
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.151764 GB ] [ VIRT MEM : 14.823235 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46.359696 s ] [ CPU TIME: 3650.975278 s ] <<<<< ..
* Number of selectors 5120
* pt2_n_tasks_max 1
* PT2 Energy denominator -209.0972465595457
.. >>>>> [ RES MEM : 2.152046 GB ] [ VIRT MEM : 14.823235 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46.399425 s ] [ CPU TIME: 3656.059898 s ] <<<<< ..
* Number of generators 5120
* Number of comb teeth 89
.. >>>>> [ RES MEM : 2.152046 GB ] [ VIRT MEM : 14.823235 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46.446014 s ] [ CPU TIME: 3662.022949 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) 0.1068904414772987
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -209.544595 0.575E-03 1.649535 0.288E-02 0.137213 0.133E-03 3.7068
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
0.137378403927363
-------
.. >>>>> [ RES MEM : 2.244255 GB ] [ VIRT MEM : 14.925037 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50.720282 s ] [ CPU TIME: 4179.074608 s ] <<<<< ..
* Number of generators 5120
* Number of comb teeth 89
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.244308 GB ] [ VIRT MEM : 14.925037 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50.779436 s ] [ CPU TIME: 4186.645962 s ] <<<<< ..
* Number of selectors 5120
* pt2_n_tasks_max 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.4054208934484871
Summary at N_det = 5120
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -209.09724656
# PT2 -0.44809080 0.00015868
# rPT2 -0.39396809 0.00013952
#
# E+PT2 -209.54533736 0.00015868
# E+rPT2 -209.49121465 0.00013952
# ============ =============================
N_det = 5120
N_states = 1
* State 1
< S^2 > = 4.418428274873375E-002
E = -209.097246559546
Variance = 1.65318207375808 +/- 9.267664637883956E-004
PT norm = 0.370645927978931 +/- 4.471251369378815E-005
PT2 = -0.448090797860904 +/- 1.586846289245011E-004
rPT2 = -0.393968090403025 +/- 1.395178846165566E-004
E+PT2 = -209.545337357407 +/- 1.586846289245011E-004
E+rPT2 = -209.491214649949 +/- 1.395178846165566E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.275575866652
Ven = -809.858590899750
Vee = 230.618530458432
Vecp = 0.000000000000000E+000
T = 208.867238015121
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4407 -209.57065137
-0.4791 -209.57151003
-0.5107 -209.57145360
-0.5348 -209.57153860
-0.5532 -209.57131087
-0.5662 -209.57165182
-0.5768 -209.57181856
=========== ===================
* Number of unique alpha determinants 1750
* Number of unique beta determinants 1750
.. >>>>> [ RES MEM : 2.245693 GB ] [ VIRT MEM : 14.925037 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51.670121 s ] [ CPU TIME: 4265.963060 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) 0.2367245778441429E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -209.0972465595 0.044184 0.246E-01
1 -209.1613478829 0.045510 0.110E-02
2 -209.1619210124 0.043889 0.316E-04
3 -209.1619586699 0.044074 0.434E-06
4 -209.1619594110 0.044057 0.118E-07
5 -209.1619594316 0.044054 0.346E-09
6 -209.1619594322 0.044054 0.102E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.253693 GB ] [ VIRT MEM : 14.934826 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52.034239 s ] [ CPU TIME: 4306.907873 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.251324 GB ] [ VIRT MEM : 14.929932 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52.034894 s ] [ CPU TIME: 4306.996098 s ] <<<<< ..
* Energy of state 1 -209.1619594321859
* S^2 of state 1 0.4405422805858461E-01
* Saved determinants 10240
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.251877 GB ] [ VIRT MEM : 14.930408 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52.680670 s ] [ CPU TIME: 4384.976418 s ] <<<<< ..
* Number of generators 10240
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.251884 GB ] [ VIRT MEM : 14.930408 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52.733662 s ] [ CPU TIME: 4391.759434 s ] <<<<< ..
* Number of selectors 10240
* pt2_n_tasks_max 2
* PT2 Energy denominator -209.1619594321859
.. >>>>> [ RES MEM : 2.253407 GB ] [ VIRT MEM : 14.930408 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52.775187 s ] [ CPU TIME: 4397.072569 s ] <<<<< ..
* Number of generators 10240
* Number of comb teeth 100
.. >>>>> [ RES MEM : 2.249870 GB ] [ VIRT MEM : 14.926498 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52.821395 s ] [ CPU TIME: 4402.989115 s ] <<<<< ..
* Number of selectors 10240
* pt2_n_tasks_max 2
* Number of tasks 10673
* Number of fragmented tasks 433
* Number of threads for PT2 128
* Memory (Gb) 0.2051716178655624
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -209.538814 0.812E-03 1.486841 0.514E-02 0.107292 0.129E-03 4.0329
27 -209.539382 0.201E-03 1.490003 0.107E-02 0.107386 0.517E-04 5.2482
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
0.107375837679942
-------
.. >>>>> [ RES MEM : 2.494469 GB ] [ VIRT MEM : 15.164303 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 58.995148 s ] [ CPU TIME: 5156.712573 s ] <<<<< ..
* Number of generators 10240
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.494469 GB ] [ VIRT MEM : 15.164303 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 59.041211 s ] [ CPU TIME: 5162.609467 s ] <<<<< ..
* Number of selectors 10240
* pt2_n_tasks_max 2
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.4944699706428224
Summary at N_det = 10240
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -209.16195943
# PT2 -0.37739460 0.00018150
# rPT2 -0.34080083 0.00016390
#
# E+PT2 -209.53935404 0.00018150
# E+rPT2 -209.50276026 0.00016390
# ============ =============================
N_det = 10240
N_states = 1
* State 1
< S^2 > = 4.405422805858461E-002
E = -209.161959432186
Variance = 1.48991897331504 +/- 9.613188398669208E-004
PT norm = 0.327682525747013 +/- 7.031124148802769E-005
PT2 = -0.377394603217089 +/- 1.814995595845371E-004
rPT2 = -0.340800828748229 +/- 1.639005958128868E-004
E+PT2 = -209.539354035403 +/- 1.814995595845371E-004
E+rPT2 = -209.502760260934 +/- 1.639005958128868E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.275575866652
Ven = -809.863492927229
Vee = 230.526737668454
Vecp = 0.000000000000000E+000
T = 208.899219959938
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3940 -209.57676734
-0.4407 -209.57422934
-0.4791 -209.57360175
-0.5107 -209.57311118
-0.5348 -209.57288728
-0.5532 -209.57257917
-0.5662 -209.57266893
=========== ===================
* Number of unique alpha determinants 2957
* Number of unique beta determinants 2957
.. >>>>> [ RES MEM : 2.496143 GB ] [ VIRT MEM : 15.160393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 59.598917 s ] [ CPU TIME: 5233.622617 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) 0.4435118287801743E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -209.1619594322 0.044054 0.244E-01
1 -209.2320757920 0.040996 0.119E-02
2 -209.2327552719 0.039611 0.302E-04
3 -209.2327966985 0.039570 0.449E-06
4 -209.2327975802 0.039545 0.997E-08
5 -209.2327976005 0.039538 0.243E-09
6 -209.2327976010 0.039537 0.567E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.510654 GB ] [ VIRT MEM : 15.186779 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 59.792406 s ] [ CPU TIME: 5258.364736 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.503407 GB ] [ VIRT MEM : 15.171139 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 59.793824 s ] [ CPU TIME: 5258.550124 s ] <<<<< ..
* Energy of state 1 -209.2327976010218
* S^2 of state 1 0.3953724986448420E-01
* Saved determinants 20480
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.505127 GB ] [ VIRT MEM : 15.172092 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 61.880678 s ] [ CPU TIME: 5354.832562 s ] <<<<< ..
* Number of generators 20480
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.505482 GB ] [ VIRT MEM : 15.172092 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 61.930333 s ] [ CPU TIME: 5361.184405 s ] <<<<< ..
* Number of selectors 20480
* pt2_n_tasks_max 3
* PT2 Energy denominator -209.2327976010218
.. >>>>> [ RES MEM : 2.496738 GB ] [ VIRT MEM : 15.165081 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 61.974323 s ] [ CPU TIME: 5366.815207 s ] <<<<< ..
* Number of generators 20480
* Number of comb teeth 100
.. >>>>> [ RES MEM : 2.493038 GB ] [ VIRT MEM : 15.161346 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 62.020575 s ] [ CPU TIME: 5372.736440 s ] <<<<< ..
* Number of selectors 20480
* pt2_n_tasks_max 3
* Number of tasks 21710
* Number of fragmented tasks 615
* Number of threads for PT2 128
* Memory (Gb) 0.4016669973731041
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -209.538698 0.675E-03 1.305039 0.357E-02 0.079986 0.127E-03 5.2340
22 -209.538029 0.380E-03 1.301684 0.195E-02 0.079796 0.943E-04 6.5025
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
7.977477014157376E-002
-------
.. >>>>> [ RES MEM : 2.857933 GB ] [ VIRT MEM : 15.513348 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 69.721064 s ] [ CPU TIME: 6301.642162 s ] <<<<< ..
* Number of generators 20480
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.857933 GB ] [ VIRT MEM : 15.513348 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 69.768896 s ] [ CPU TIME: 6307.766889 s ] <<<<< ..
* Number of selectors 20480
* pt2_n_tasks_max 3
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.5884416710405168
Summary at N_det = 20480
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -209.23279760
# PT2 -0.30523835 0.00031663
# rPT2 -0.28268705 0.00029324
#
# E+PT2 -209.53803595 0.00031663
# E+rPT2 -209.51548465 0.00029324
# ============ =============================
N_det = 20480
N_states = 1
* State 1
< S^2 > = 3.953724986448420E-002
E = -209.232797601022
Variance = 1.30227410115302 +/- 1.778460670433530E-003
PT norm = 0.282444277940931 +/- 1.288112648650440E-004
PT2 = -0.305238348354342 +/- 3.166342527835134E-004
rPT2 = -0.282687053629083 +/- 2.932410179782198E-004
E+PT2 = -209.538035949376 +/- 3.166342527835134E-004
E+rPT2 = -209.515484654651 +/- 2.932410179782198E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.275575866652
Ven = -809.894952359061
Vee = 230.436024168878
Vecp = 0.000000000000000E+000
T = 208.950554722509
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3408 -209.57738085
-0.3940 -209.57712556
-0.4407 -209.57575347
-0.4791 -209.57506976
-0.5107 -209.57453261
-0.5348 -209.57421073
-0.5532 -209.57388222
=========== ===================
* Number of unique alpha determinants 5268
* Number of unique beta determinants 5268
.. >>>>> [ RES MEM : 2.861115 GB ] [ VIRT MEM : 15.513348 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 70.084654 s ] [ CPU TIME: 6348.133622 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) 0.8516799286007881E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -209.2327976010 0.039537 0.223E-01
1 -209.3044057586 0.031994 0.101E-02
2 -209.3050746206 0.030758 0.297E-04
3 -209.3051194632 0.030711 0.535E-06
4 -209.3051205664 0.030675 0.142E-07
5 -209.3051205966 0.030668 0.382E-09
6 -209.3051205975 0.030667 0.107E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.889111 GB ] [ VIRT MEM : 15.567070 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 70.714966 s ] [ CPU TIME: 6428.671289 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.874519 GB ] [ VIRT MEM : 15.534836 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 70.717299 s ] [ CPU TIME: 6428.974654 s ] <<<<< ..
* Energy of state 1 -209.3051205974728
* S^2 of state 1 0.3066713443040775E-01
* Saved determinants 40960
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.876427 GB ] [ VIRT MEM : 15.536743 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 71.720410 s ] [ CPU TIME: 6522.621122 s ] <<<<< ..
* Number of generators 40960
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.877968 GB ] [ VIRT MEM : 15.536743 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 71.773823 s ] [ CPU TIME: 6529.459635 s ] <<<<< ..
* Number of selectors 40960
* pt2_n_tasks_max 5
* PT2 Energy denominator -209.3051205974728
.. >>>>> [ RES MEM : 2.861595 GB ] [ VIRT MEM : 15.517708 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 71.819591 s ] [ CPU TIME: 6535.317373 s ] <<<<< ..
* Number of generators 40960
* Number of comb teeth 100
.. >>>>> [ RES MEM : 2.861595 GB ] [ VIRT MEM : 15.517708 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 71.859346 s ] [ CPU TIME: 6540.406920 s ] <<<<< ..
* Number of selectors 40960
* pt2_n_tasks_max 5
* Number of tasks 56261
* Number of fragmented tasks 12727
* Number of threads for PT2 128
* Memory (Gb) 0.7946577563881874
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -209.542273 0.228E-02 1.102690 0.139E-01 0.056491 0.472E-03 6.7805
20 -209.541496 0.581E-03 1.098738 0.359E-02 0.056320 0.131E-03 8.0844
24 -209.541245 0.512E-03 1.097163 0.324E-02 0.056272 0.112E-03 9.5600
29 -209.541441 0.413E-03 1.097235 0.264E-02 0.056351 0.815E-04 10.7428
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
5.633413232639536E-002
-------
.. >>>>> [ RES MEM : 3.470383 GB ] [ VIRT MEM : 16.120403 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 83.730547 s ] [ CPU TIME: 7985.394386 s ] <<<<< ..
* Number of generators 40960
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.470383 GB ] [ VIRT MEM : 16.120403 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 83.798690 s ] [ CPU TIME: 7994.117052 s ] <<<<< ..
* Number of selectors 40960
* pt2_n_tasks_max 5
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.6805919569888034
Summary at N_det = 40960
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -209.30512060
# PT2 -0.23622651 0.00040997
# rPT2 -0.22362859 0.00038810
#
# E+PT2 -209.54134711 0.00040997
# E+rPT2 -209.52874919 0.00038810
# ============ =============================
N_det = 40960
N_states = 1
* State 1
< S^2 > = 3.066713443040775E-002
E = -209.305120597473
Variance = 1.09674417974627 +/- 2.600419861420006E-003
PT norm = 0.237348124758540 +/- 1.697166980268343E-004
PT2 = -0.236226510600386 +/- 4.099655260101346E-004
rPT2 = -0.223628588124988 +/- 3.881021293018863E-004
E+PT2 = -209.541347108073 +/- 4.099655260101346E-004
E+rPT2 = -209.528749185598 +/- 3.881021293018863E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.275575866652
Ven = -809.945721370110
Vee = 230.349428851431
Vecp = 0.000000000000000E+000
T = 209.015596054554
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2827 -209.57897616
-0.3408 -209.57829728
-0.3940 -209.57788762
-0.4407 -209.57694399
-0.4791 -209.57632960
-0.5107 -209.57582501
-0.5348 -209.57548292
=========== ===================
* Number of unique alpha determinants 10085
* Number of unique beta determinants 10086
.. >>>>> [ RES MEM : 3.476292 GB ] [ VIRT MEM : 16.120403 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 84.586419 s ] [ CPU TIME: 8094.512146 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) 0.1678304038941860
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -209.3051205975 0.030667 0.182E-01
1 -209.3706315711 0.019016 0.681E-03
2 -209.3712141522 0.018334 0.188E-04
3 -209.3712437059 0.018213 0.458E-06
4 -209.3712447265 0.018186 0.114E-07
5 -209.3712447527 0.018182 0.278E-09
6 -209.3712447534 0.018181 0.779E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.542908 GB ] [ VIRT MEM : 16.227837 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 85.805634 s ] [ CPU TIME: 8250.452581 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.513607 GB ] [ VIRT MEM : 16.163376 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 85.809740 s ] [ CPU TIME: 8250.981417 s ] <<<<< ..
* Energy of state 1 -209.3712447533502
* S^2 of state 1 0.1818136899778111E-01
* Saved determinants 81920
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 3.472763 GB ] [ VIRT MEM : 16.120403 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 86.806407 s ] [ CPU TIME: 8322.155908 s ] <<<<< ..
* Number of generators 81920
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.472763 GB ] [ VIRT MEM : 16.120403 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 86.868355 s ] [ CPU TIME: 8330.087501 s ] <<<<< ..
* Number of selectors 81920
* pt2_n_tasks_max 9
* PT2 Energy denominator -209.3712447533502
.. >>>>> [ RES MEM : 3.487560 GB ] [ VIRT MEM : 16.133926 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 86.923757 s ] [ CPU TIME: 8337.178403 s ] <<<<< ..
* Number of generators 81920
* Number of comb teeth 100
.. >>>>> [ RES MEM : 3.487560 GB ] [ VIRT MEM : 16.133926 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 86.969558 s ] [ CPU TIME: 8343.039775 s ] <<<<< ..
* Number of selectors 81920
* pt2_n_tasks_max 9
* Number of tasks 129214
* Number of fragmented tasks 20188
* Number of threads for PT2 128
* Memory (Gb) 1.580639274418354
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -209.548385 0.947E-03 0.901479 0.711E-02 0.038434 0.194E-03 6.7527
5 -209.546876 0.135E-02 0.895204 0.664E-02 0.038027 0.325E-03 8.7313
6 -209.547072 0.110E-02 0.895397 0.535E-02 0.038062 0.265E-03 10.3936
7 -209.547045 0.924E-03 0.893640 0.484E-02 0.038098 0.225E-03 11.9442
8 -209.547102 0.816E-03 0.893986 0.418E-02 0.038115 0.199E-03 13.5311
9 -209.547132 0.716E-03 0.894292 0.368E-02 0.038124 0.175E-03 15.0885
11 -209.547189 0.554E-03 0.893571 0.287E-02 0.038169 0.138E-03 16.9348
12 -209.547311 0.520E-03 0.894284 0.272E-02 0.038196 0.128E-03 18.3863
13 -209.547523 0.524E-03 0.896062 0.309E-02 0.038202 0.118E-03 19.4922
14 -209.547714 0.522E-03 0.897389 0.316E-02 0.038222 0.111E-03 21.1344
15 -209.547856 0.507E-03 0.898524 0.315E-02 0.038232 0.104E-03 22.3157
18 -209.547843 0.456E-03 0.898014 0.292E-02 0.038239 0.869E-04 24.7083
19 -209.547773 0.437E-03 0.898308 0.277E-02 0.038207 0.881E-04 26.0109
20 -209.547841 0.420E-03 0.898565 0.264E-02 0.038220 0.845E-04 27.8481
22 -209.547762 0.418E-03 0.897299 0.263E-02 0.038230 0.838E-04 29.3038
23 -209.547611 0.427E-03 0.896279 0.272E-02 0.038203 0.845E-04 30.3702
24 -209.547593 0.409E-03 0.896546 0.261E-02 0.038188 0.822E-04 31.9520
26 -209.547490 0.387E-03 0.895750 0.251E-02 0.038172 0.767E-04 33.1130
27 -209.547593 0.387E-03 0.896376 0.249E-02 0.038186 0.752E-04 34.7844
28 -209.547648 0.380E-03 0.896546 0.250E-02 0.038198 0.725E-04 35.9954
29 -209.547852 0.420E-03 0.897351 0.254E-02 0.038245 0.845E-04 37.4656
30 -209.547819 0.407E-03 0.896891 0.250E-02 0.038244 0.816E-04 38.9061
32 -209.547734 0.401E-03 0.896535 0.253E-02 0.038221 0.790E-04 41.1718
34 -209.547721 0.384E-03 0.896420 0.240E-02 0.038216 0.770E-04 43.4959
36 -209.547543 0.392E-03 0.895082 0.249E-02 0.038193 0.766E-04 45.6943
39 -209.547682 0.403E-03 0.895193 0.251E-02 0.038240 0.802E-04 47.5155
41 -209.547615 0.376E-03 0.894868 0.238E-02 0.038227 0.731E-04 49.7847
42 -209.547580 0.369E-03 0.894644 0.233E-02 0.038221 0.715E-04 51.1613
43 -209.547576 0.360E-03 0.894732 0.228E-02 0.038216 0.700E-04 52.9763
46 -209.547555 0.338E-03 0.894604 0.215E-02 0.038210 0.656E-04 54.2240
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
3.820982307841621E-002
-------
.. >>>>> [ RES MEM : 4.613758 GB ] [ VIRT MEM : 17.271313 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 142.806390 s ] [ CPU TIME: 15412.369692 s ] <<<<< ..
* Number of generators 81920
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.613758 GB ] [ VIRT MEM : 17.271313 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 142.876616 s ] [ CPU TIME: 15421.357625 s ] <<<<< ..
* Number of selectors 81920
* pt2_n_tasks_max 9
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.7616378197288405
Summary at N_det = 81920
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -209.37124475
# PT2 -0.17631036 0.00033815
# rPT2 -0.16982151 0.00032570
#
# E+PT2 -209.54755511 0.00033815
# E+rPT2 -209.54106626 0.00032570
# ============ =============================
N_det = 81920
N_states = 1
* State 1
< S^2 > = 1.818136899778111E-002
E = -209.371244753350
Variance = 0.894604438017661 +/- 2.153780883467239E-003
PT norm = 0.195473330862336 +/- 1.679033762054139E-004
PT2 = -0.176310359369513 +/- 3.381477928084797E-004
rPT2 = -0.169821509535261 +/- 3.257027484153744E-004
E+PT2 = -209.547555112720 +/- 3.381477928084797E-004
E+rPT2 = -209.541066262885 +/- 3.257027484153744E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.275575866652
Ven = -810.013911375463
Vee = 230.292046949152
Vecp = 0.000000000000000E+000
T = 209.075043806309
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2236 -209.57994042
-0.2827 -209.57950928
-0.3408 -209.57897936
-0.3940 -209.57857956
-0.4407 -209.57787163
-0.4791 -209.57734733
-0.5107 -209.57690172
=========== ===================
* Number of unique alpha determinants 21218
* Number of unique beta determinants 21219
.. >>>>> [ RES MEM : 4.631489 GB ] [ VIRT MEM : 17.272373 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 145.010269 s ] [ CPU TIME: 15642.436170 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) 0.3410128802061081
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -209.3712447534 0.018181 0.121E-01
1 -209.4188713036 0.006869 0.347E-03
2 -209.4192287515 0.006578 0.277E-04
3 -209.4192661901 0.006535 0.457E-06
4 -209.4192673807 0.006521 0.141E-07
5 -209.4192674158 0.006519 0.485E-09
6 -209.4192674170 0.006519 0.157E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.117386 GB ] [ VIRT MEM : 16.840881 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 151.309389 s ] [ CPU TIME: 16363.322730 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.980640 GB ] [ VIRT MEM : 16.626026 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 151.324133 s ] [ CPU TIME: 16365.225972 s ] <<<<< ..
* Energy of state 1 -209.4192674169850
* S^2 of state 1 0.6518879215364065E-02
* Saved determinants 163840
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 3.905010 GB ] [ VIRT MEM : 16.557037 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 152.711265 s ] [ CPU TIME: 16460.580613 s ] <<<<< ..
* Number of generators 163840
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.846443 GB ] [ VIRT MEM : 16.498306 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 152.791794 s ] [ CPU TIME: 16470.887871 s ] <<<<< ..
* Number of selectors 163840
* pt2_n_tasks_max 17
* PT2 Energy denominator -209.4192674169850
.. >>>>> [ RES MEM : 3.847954 GB ] [ VIRT MEM : 16.496311 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 152.863001 s ] [ CPU TIME: 16480.001764 s ] <<<<< ..
* Number of generators 163840
* Number of comb teeth 100
.. >>>>> [ RES MEM : 3.847954 GB ] [ VIRT MEM : 16.496311 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 152.905626 s ] [ CPU TIME: 16485.457029 s ] <<<<< ..
* Number of selectors 163840
* pt2_n_tasks_max 17
* Number of tasks 266099
* Number of fragmented tasks 28011
* Number of threads for PT2 128
* Memory (Gb) 3.152602310478687
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -209.549233 0.162E-02 0.713790 0.623E-02 0.025789 0.428E-03 7.6605
12 -209.552590 0.945E-03 0.736776 0.730E-02 0.026354 0.187E-03 9.5705
14 -209.552206 0.827E-03 0.732520 0.675E-02 0.026329 0.159E-03 10.6974
18 -209.552499 0.687E-03 0.734422 0.546E-02 0.026372 0.130E-03 13.0423
22 -209.552340 0.597E-03 0.735125 0.465E-02 0.026293 0.114E-03 14.5325
24 -209.552382 0.557E-03 0.735546 0.431E-02 0.026296 0.106E-03 15.9245
27 -209.552305 0.469E-03 0.734948 0.386E-02 0.026290 0.833E-04 17.4974
30 -209.552397 0.436E-03 0.735183 0.354E-02 0.026317 0.790E-04 19.4380
32 -209.552303 0.441E-03 0.734695 0.350E-02 0.026298 0.783E-04 21.1047
36 -209.552424 0.454E-03 0.734232 0.330E-02 0.026351 0.892E-04 23.1181
41 -209.552574 0.397E-03 0.734658 0.290E-02 0.026390 0.788E-04 24.9728
44 -209.552636 0.375E-03 0.735309 0.274E-02 0.026396 0.746E-04 26.2198
47 -209.552556 0.347E-03 0.734880 0.256E-02 0.026380 0.680E-04 27.2924
49 -209.552547 0.338E-03 0.735488 0.254E-02 0.026366 0.662E-04 28.6050
51 -209.552717 0.357E-03 0.736585 0.263E-02 0.026392 0.676E-04 29.7429
58 -209.552813 0.296E-03 0.737701 0.227E-02 0.026395 0.574E-04 31.0653
63 -209.553031 0.296E-03 0.739563 0.227E-02 0.026421 0.557E-04 32.5781
69 -209.552935 0.277E-03 0.738736 0.213E-02 0.026411 0.524E-04 34.2900
74 -209.552853 0.233E-03 0.738350 0.199E-02 0.026392 0.413E-04 36.1101
78 -209.553008 0.239E-03 0.739290 0.196E-02 0.026415 0.420E-04 37.2035
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
2.640710886704531E-002
-------
.. >>>>> [ RES MEM : 5.493977 GB ] [ VIRT MEM : 18.338566 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 191.708926 s ] [ CPU TIME: 21324.221768 s ] <<<<< ..
* Number of generators 163840
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.493977 GB ] [ VIRT MEM : 18.338566 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 191.779483 s ] [ CPU TIME: 21333.252490 s ] <<<<< ..
* Number of selectors 163840
* pt2_n_tasks_max 17
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8192952345765740
Summary at N_det = 163840
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -209.41926742
# PT2 -0.13371528 0.00023690
# rPT2 -0.13027509 0.00023080
#
# E+PT2 -209.55298270 0.00023690
# E+rPT2 -209.54954251 0.00023080
# ============ =============================
N_det = 163840
N_states = 1
* State 1
< S^2 > = 6.518879215364065E-003
E = -209.419267416985
Variance = 0.739210012284038 +/- 1.940032092902950E-003
PT norm = 0.162502642646344 +/- 1.297946189833707E-004
PT2 = -0.133715280380007 +/- 2.368953168174729E-004
rPT2 = -0.130275091846940 +/- 2.308005417840095E-004
E+PT2 = -209.552982697365 +/- 2.368953168174729E-004
E+rPT2 = -209.549542508832 +/- 2.308005417840095E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.275575866652
Ven = -810.076901586486
Vee = 230.261223850839
Vecp = 0.000000000000000E+000
T = 209.120834452011
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1698 -209.57746523
-0.2236 -209.57873318
-0.2827 -209.57891365
-0.3408 -209.57873369
-0.3940 -209.57851632
-0.4407 -209.57804067
-0.4791 -209.57765320
=========== ===================
* Number of unique alpha determinants 45458
* Number of unique beta determinants 45458
.. >>>>> [ RES MEM : 4.099934 GB ] [ VIRT MEM : 16.726665 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 193.931077 s ] [ CPU TIME: 21576.530188 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) 0.6977339796721935
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -209.4192674170 0.006519 0.515E-02
1 -209.4401918861 0.001516 0.108E-03
2 -209.4403994106 0.001481 0.589E-05
3 -209.4404127435 0.001506 0.408E-06
4 -209.4404136512 0.001510 0.265E-07
5 -209.4404137108 0.001509 0.127E-08
6 -209.4404137138 0.001509 0.527E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.069736 GB ] [ VIRT MEM : 16.845646 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 203.146783 s ] [ CPU TIME: 22685.757652 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.796265 GB ] [ VIRT MEM : 16.415947 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 203.177417 s ] [ CPU TIME: 22689.708579 s ] <<<<< ..
* Energy of state 1 -209.4404137137923
* S^2 of state 1 0.1509332550679726E-02
* Saved determinants 327680
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 3.786751 GB ] [ VIRT MEM : 16.415947 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 206.728482 s ] [ CPU TIME: 22824.586618 s ] <<<<< ..
* Number of generators 327680
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.784985 GB ] [ VIRT MEM : 16.408127 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 206.872678 s ] [ CPU TIME: 22843.042358 s ] <<<<< ..
* Number of selectors 327680
* pt2_n_tasks_max 33
* PT2 Energy denominator -209.4404137137923
.. >>>>> [ RES MEM : 3.842548 GB ] [ VIRT MEM : 16.460892 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 206.988135 s ] [ CPU TIME: 22857.819978 s ] <<<<< ..
* Number of generators 327680
* Number of comb teeth 100
.. >>>>> [ RES MEM : 3.842548 GB ] [ VIRT MEM : 16.460892 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 207.035323 s ] [ CPU TIME: 22863.860965 s ] <<<<< ..
* Number of selectors 327680
* pt2_n_tasks_max 33
* Number of tasks 496588
* Number of fragmented tasks 32084
* Number of threads for PT2 128
* Memory (Gb) 6.296528382599353
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -209.553407 0.160E-02 0.649352 0.118E-01 0.021245 0.242E-03 7.5403
5 -209.555092 0.146E-02 0.660940 0.102E-01 0.021488 0.215E-03 9.7050
6 -209.555903 0.145E-02 0.666593 0.101E-01 0.021599 0.209E-03 11.4900
7 -209.555983 0.122E-02 0.666279 0.848E-02 0.021636 0.180E-03 13.1811
8 -209.555455 0.118E-02 0.662974 0.807E-02 0.021537 0.186E-03 15.7532
10 -209.555770 0.973E-03 0.663722 0.653E-02 0.021651 0.169E-03 18.3215
12 -209.555865 0.805E-03 0.664675 0.546E-02 0.021659 0.139E-03 19.6751
13 -209.555877 0.739E-03 0.664711 0.501E-02 0.021656 0.128E-03 20.9737
14 -209.556011 0.715E-03 0.666120 0.512E-02 0.021660 0.113E-03 22.5429
15 -209.556001 0.665E-03 0.666455 0.477E-02 0.021644 0.106E-03 23.6877
17 -209.556201 0.599E-03 0.668515 0.445E-02 0.021657 0.952E-04 25.0494
18 -209.556432 0.611E-03 0.670719 0.475E-02 0.021682 0.932E-04 26.3067
19 -209.556596 0.592E-03 0.672823 0.479E-02 0.021677 0.894E-04 28.2177
20 -209.556483 0.573E-03 0.672679 0.454E-02 0.021653 0.882E-04 29.6700
22 -209.556505 0.520E-03 0.673865 0.420E-02 0.021640 0.813E-04 30.7320
23 -209.556361 0.517E-03 0.673042 0.410E-02 0.021607 0.846E-04 31.8028
24 -209.556266 0.504E-03 0.672164 0.402E-02 0.021597 0.816E-04 33.0969
26 -209.556260 0.456E-03 0.672342 0.370E-02 0.021587 0.709E-04 34.3691
27 -209.556134 0.457E-03 0.671403 0.368E-02 0.021574 0.695E-04 35.6017
28 -209.556222 0.449E-03 0.671778 0.357E-02 0.021591 0.691E-04 37.5066
29 -209.556377 0.460E-03 0.672348 0.349E-02 0.021627 0.760E-04 38.7260
30 -209.556298 0.451E-03 0.671518 0.347E-02 0.021623 0.735E-04 40.1146
32 -209.556101 0.448E-03 0.669960 0.343E-02 0.021598 0.722E-04 42.0048
33 -209.556096 0.434E-03 0.669891 0.333E-02 0.021596 0.700E-04 43.1311
34 -209.556031 0.430E-03 0.670045 0.317E-02 0.021563 0.741E-04 44.6683
36 -209.555924 0.416E-03 0.668650 0.317E-02 0.021562 0.708E-04 47.0465
38 -209.555743 0.416E-03 0.666915 0.326E-02 0.021546 0.682E-04 48.3612
40 -209.555969 0.460E-03 0.668601 0.349E-02 0.021580 0.764E-04 49.6016
41 -209.555906 0.453E-03 0.668089 0.344E-02 0.021573 0.748E-04 50.9860
42 -209.555942 0.443E-03 0.668086 0.336E-02 0.021584 0.738E-04 52.4678
44 -209.556048 0.430E-03 0.668469 0.323E-02 0.021610 0.727E-04 53.7571
46 -209.555900 0.427E-03 0.667451 0.319E-02 0.021586 0.716E-04 55.0456
47 -209.555981 0.403E-03 0.668013 0.308E-02 0.021599 0.661E-04 58.0114
51 -209.555963 0.381E-03 0.667546 0.289E-02 0.021601 0.629E-04 59.8884
54 -209.555834 0.347E-03 0.666719 0.270E-02 0.021584 0.548E-04 61.4728
58 -209.555833 0.341E-03 0.666950 0.263E-02 0.021575 0.538E-04 63.6782
61 -209.555849 0.328E-03 0.666868 0.253E-02 0.021582 0.517E-04 64.7651
63 -209.555874 0.319E-03 0.667333 0.248E-02 0.021581 0.501E-04 66.5221
67 -209.555882 0.311E-03 0.667416 0.234E-02 0.021580 0.508E-04 68.0620
69 -209.555882 0.302E-03 0.667414 0.227E-02 0.021579 0.495E-04 69.2436
71 -209.555888 0.296E-03 0.667401 0.223E-02 0.021581 0.484E-04 70.6621
74 -209.556153 0.323E-03 0.669044 0.234E-02 0.021627 0.534E-04 72.1870
76 -209.556061 0.294E-03 0.668468 0.217E-02 0.021612 0.482E-04 73.8061
78 -209.556079 0.288E-03 0.668731 0.214E-02 0.021611 0.470E-04 75.0147
80 -209.556050 0.282E-03 0.668562 0.210E-02 0.021609 0.459E-04 76.1638
82 -209.555993 0.278E-03 0.668168 0.207E-02 0.021600 0.451E-04 77.4077
84 -209.555981 0.279E-03 0.668142 0.206E-02 0.021595 0.458E-04 78.4161
86 -209.555976 0.272E-03 0.668036 0.202E-02 0.021597 0.447E-04 79.5114
88 -209.555973 0.267E-03 0.667959 0.197E-02 0.021599 0.440E-04 80.8703
91 -209.555943 0.260E-03 0.667669 0.192E-02 0.021595 0.430E-04 82.4785
93 -209.555954 0.254E-03 0.667734 0.188E-02 0.021599 0.423E-04 83.7160
97 -209.555925 0.240E-03 0.667443 0.180E-02 0.021597 0.400E-04 86.6681
103 -209.555887 0.230E-03 0.667219 0.172E-02 0.021590 0.385E-04 89.3342
107 -209.555901 0.226E-03 0.667409 0.169E-02 0.021590 0.378E-04 90.9028
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
2.158590960052668E-002
-------
.. >>>>> [ RES MEM : 4.116398 GB ] [ VIRT MEM : 16.960808 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 301.643575 s ] [ CPU TIME: 34759.590709 s ] <<<<< ..
* Number of generators 327680
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.116398 GB ] [ VIRT MEM : 16.960808 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 301.715595 s ] [ CPU TIME: 34768.808035 s ] <<<<< ..
* Number of selectors 327680
* pt2_n_tasks_max 33
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8440750632882429
Summary at N_det = 327680
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -209.44041371
# PT2 -0.11545644 0.00022245
# rPT2 -0.11301687 0.00021775
#
# E+PT2 -209.55587016 0.00022245
# E+rPT2 -209.55343059 0.00021775
# ============ =============================
N_det = 327680
N_states = 1
* State 1
< S^2 > = 1.509332550679726E-003
E = -209.440413713792
Variance = 0.667174466867467 +/- 1.671318553294168E-003
PT norm = 0.146921440234319 +/- 1.268055116053599E-004
PT2 = -0.115456444237894 +/- 2.224518440154006E-004
rPT2 = -0.113016872250168 +/- 2.177514802473994E-004
E+PT2 = -209.555870158030 +/- 2.224518440154006E-004
E+rPT2 = -209.553430586042 +/- 2.177514802473994E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.275575866652
Ven = -810.107491632822
Vee = 230.246878350468
Vecp = 0.000000000000000E+000
T = 209.144623701911
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1303 -209.57889198
-0.1698 -209.57790706
-0.2236 -209.57862069
-0.2827 -209.57878946
-0.3408 -209.57868159
-0.3940 -209.57852432
-0.4407 -209.57815654
=========== ===================
* Number of unique alpha determinants 75543
* Number of unique beta determinants 75564
.. >>>>> [ RES MEM : 4.070683 GB ] [ VIRT MEM : 16.618919 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 305.014227 s ] [ CPU TIME: 35171.732680 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) 1.314742762595415
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -209.4404137138 0.001509 0.199E-02
1 -209.4482526517 0.001735 0.240E-03
2 -209.4485364568 0.001828 0.161E-04
3 -209.4485797503 0.001893 0.139E-05
4 -209.4485831304 0.001902 0.131E-06
5 -209.4485834483 0.001903 0.143E-07
6 -209.4485834809 0.001904 0.131E-08
7 -209.4485834842 0.001904 0.942E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.658371 GB ] [ VIRT MEM : 17.478031 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 320.576422 s ] [ CPU TIME: 37076.253294 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.082249 GB ] [ VIRT MEM : 16.618645 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 320.621930 s ] [ CPU TIME: 37082.077738 s ] <<<<< ..
* Energy of state 1 -209.4485834842340
* S^2 of state 1 0.1903933731947199E-02
* Saved determinants 655360
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 4.082340 GB ] [ VIRT MEM : 16.618645 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 324.644982 s ] [ CPU TIME: 37231.116955 s ] <<<<< ..
* Number of generators 655360
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.059181 GB ] [ VIRT MEM : 16.581203 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 324.886387 s ] [ CPU TIME: 37255.575971 s ] <<<<< ..
* Number of selectors 655360
* pt2_n_tasks_max 66
* PT2 Energy denominator -209.4485834842340
.. >>>>> [ RES MEM : 4.169552 GB ] [ VIRT MEM : 16.686630 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 325.089369 s ] [ CPU TIME: 37281.556475 s ] <<<<< ..
* Number of generators 655360
* Number of comb teeth 100
.. >>>>> [ RES MEM : 4.169552 GB ] [ VIRT MEM : 16.686630 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 325.137922 s ] [ CPU TIME: 37287.771242 s ] <<<<< ..
* Number of selectors 655360
* pt2_n_tasks_max 66
* Number of tasks 970843
* Number of fragmented tasks 33469
* Number of threads for PT2 128
* Memory (Gb) 12.58444684445858
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -209.556187 0.256E-02 0.637298 0.191E-01 0.019543 0.353E-03 17.3545
4 -209.556003 0.173E-02 0.635836 0.129E-01 0.019518 0.239E-03 22.4753
5 -209.556009 0.130E-02 0.634947 0.945E-02 0.019548 0.187E-03 27.8208
6 -209.556309 0.109E-02 0.636611 0.781E-02 0.019611 0.165E-03 31.4891
7 -209.557020 0.116E-02 0.642767 0.897E-02 0.019684 0.160E-03 36.3459
8 -209.556586 0.109E-02 0.638256 0.903E-02 0.019663 0.139E-03 40.6643
9 -209.556441 0.972E-03 0.635473 0.843E-02 0.019685 0.124E-03 45.9200
10 -209.556461 0.939E-03 0.634771 0.782E-02 0.019717 0.132E-03 48.5520
11 -209.556561 0.853E-03 0.635894 0.715E-02 0.019707 0.119E-03 50.6975
12 -209.556340 0.809E-03 0.634307 0.671E-02 0.019674 0.114E-03 55.3429
13 -209.556275 0.746E-03 0.633724 0.619E-02 0.019658 0.106E-03 59.1060
14 -209.556745 0.840E-03 0.636815 0.653E-02 0.019736 0.126E-03 62.7686
15 -209.556924 0.790E-03 0.638803 0.620E-02 0.019738 0.123E-03 66.7147
16 -209.556931 0.738E-03 0.637989 0.586E-02 0.019765 0.118E-03 67.7499
17 -209.556934 0.693E-03 0.638002 0.549E-02 0.019761 0.111E-03 69.4904
18 -209.556933 0.652E-03 0.638215 0.518E-02 0.019748 0.105E-03 73.3667
19 -209.556874 0.619E-03 0.637267 0.499E-02 0.019753 0.995E-04 77.4528
20 -209.557021 0.606E-03 0.637875 0.477E-02 0.019792 0.102E-03 81.5181
22 -209.556741 0.587E-03 0.636676 0.449E-02 0.019728 0.102E-03 86.2029
23 -209.556661 0.566E-03 0.635708 0.440E-02 0.019725 0.975E-04 87.9987
24 -209.556830 0.568E-03 0.636787 0.435E-02 0.019751 0.969E-04 91.8394
25 -209.556792 0.546E-03 0.636597 0.417E-02 0.019740 0.937E-04 94.3059
26 -209.556667 0.540E-03 0.636225 0.402E-02 0.019705 0.965E-04 95.4752
27 -209.556706 0.521E-03 0.636638 0.389E-02 0.019709 0.929E-04 99.1468
28 -209.556761 0.505E-03 0.636896 0.376E-02 0.019717 0.898E-04 102.5813
29 -209.556785 0.498E-03 0.637191 0.365E-02 0.019713 0.913E-04 108.3404
30 -209.556967 0.515E-03 0.638637 0.381E-02 0.019733 0.904E-04 110.5633
31 -209.556841 0.514E-03 0.637813 0.378E-02 0.019711 0.901E-04 112.7866
32 -209.556861 0.498E-03 0.637629 0.366E-02 0.019723 0.881E-04 117.1501
33 -209.556889 0.483E-03 0.637578 0.355E-02 0.019732 0.857E-04 119.4884
34 -209.556804 0.477E-03 0.636722 0.355E-02 0.019727 0.833E-04 123.8479
35 -209.556901 0.458E-03 0.636861 0.338E-02 0.019761 0.796E-04 126.6826
36 -209.556869 0.446E-03 0.636858 0.328E-02 0.019750 0.781E-04 128.9205
37 -209.556936 0.439E-03 0.636958 0.319E-02 0.019771 0.788E-04 131.8434
39 -209.556901 0.422E-03 0.636660 0.312E-02 0.019770 0.750E-04 134.3917
40 -209.556897 0.411E-03 0.636709 0.304E-02 0.019767 0.731E-04 136.3132
41 -209.556861 0.403E-03 0.636121 0.302E-02 0.019771 0.714E-04 140.3369
42 -209.556846 0.393E-03 0.636058 0.295E-02 0.019766 0.698E-04 144.5587
43 -209.556915 0.381E-03 0.636687 0.289E-02 0.019773 0.667E-04 149.1601
45 -209.556898 0.364E-03 0.636854 0.277E-02 0.019763 0.641E-04 152.8003
47 -209.556913 0.350E-03 0.637112 0.267E-02 0.019761 0.615E-04 155.9221
48 -209.557015 0.357E-03 0.637885 0.272E-02 0.019772 0.612E-04 158.2210
49 -209.557033 0.352E-03 0.637689 0.266E-02 0.019786 0.621E-04 160.7009
50 -209.557113 0.354E-03 0.637943 0.262E-02 0.019805 0.638E-04 163.4214
51 -209.557109 0.347E-03 0.638050 0.257E-02 0.019803 0.625E-04 166.3590
52 -209.557088 0.341E-03 0.637790 0.253E-02 0.019803 0.613E-04 167.5358
53 -209.557108 0.335E-03 0.638071 0.250E-02 0.019803 0.601E-04 169.4843
54 -209.557085 0.330E-03 0.637811 0.247E-02 0.019802 0.590E-04 171.9264
55 -209.557116 0.325E-03 0.638202 0.245E-02 0.019802 0.579E-04 174.8740
58 -209.557165 0.337E-03 0.638373 0.250E-02 0.019811 0.585E-04 179.2771
61 -209.557157 0.315E-03 0.638125 0.233E-02 0.019818 0.564E-04 181.9827
62 -209.557194 0.312E-03 0.638288 0.230E-02 0.019825 0.559E-04 183.2242
63 -209.557204 0.307E-03 0.638692 0.230E-02 0.019820 0.553E-04 186.2727
65 -209.557201 0.300E-03 0.638889 0.225E-02 0.019814 0.541E-04 188.2355
67 -209.557226 0.293E-03 0.638981 0.219E-02 0.019820 0.532E-04 190.1605
68 -209.557194 0.291E-03 0.638706 0.217E-02 0.019816 0.526E-04 193.3456
70 -209.557431 0.289E-03 0.640439 0.212E-02 0.019845 0.516E-04 194.5816
71 -209.557418 0.285E-03 0.640535 0.209E-02 0.019839 0.513E-04 197.4454
73 -209.557418 0.277E-03 0.640366 0.204E-02 0.019842 0.499E-04 199.2177
74 -209.557441 0.274E-03 0.640719 0.204E-02 0.019840 0.493E-04 203.1551
76 -209.557437 0.272E-03 0.640762 0.200E-02 0.019839 0.494E-04 204.4877
77 -209.557429 0.268E-03 0.640808 0.197E-02 0.019836 0.488E-04 207.7198
78 -209.557490 0.272E-03 0.641412 0.204E-02 0.019839 0.484E-04 211.0923
80 -209.557429 0.273E-03 0.640834 0.205E-02 0.019834 0.482E-04 214.2618
81 -209.557449 0.263E-03 0.640921 0.199E-02 0.019837 0.461E-04 215.8247
82 -209.557461 0.260E-03 0.641077 0.198E-02 0.019837 0.456E-04 218.4854
84 -209.557533 0.259E-03 0.641763 0.199E-02 0.019845 0.448E-04 221.2949
86 -209.557507 0.256E-03 0.641555 0.197E-02 0.019841 0.441E-04 225.1406
87 -209.557461 0.258E-03 0.641119 0.199E-02 0.019838 0.437E-04 228.2285
90 -209.557455 0.252E-03 0.641089 0.195E-02 0.019837 0.429E-04 229.8407
91 -209.557453 0.249E-03 0.641182 0.193E-02 0.019835 0.425E-04 233.1818
93 -209.557436 0.245E-03 0.641304 0.193E-02 0.019827 0.404E-04 236.2107
94 -209.557422 0.243E-03 0.641172 0.192E-02 0.019825 0.400E-04 237.5905
96 -209.557458 0.239E-03 0.641319 0.188E-02 0.019833 0.397E-04 240.4589
97 -209.557449 0.237E-03 0.641301 0.186E-02 0.019831 0.393E-04 242.9310
100 -209.557467 0.234E-03 0.641319 0.183E-02 0.019838 0.389E-04 245.3193
102 -209.557444 0.231E-03 0.641105 0.181E-02 0.019836 0.383E-04 246.3782
103 -209.557452 0.229E-03 0.641056 0.179E-02 0.019840 0.381E-04 250.2729
104 -209.557491 0.225E-03 0.641377 0.177E-02 0.019845 0.372E-04 251.8798
105 -209.557527 0.226E-03 0.641616 0.177E-02 0.019850 0.373E-04 255.0465
106 -209.557561 0.226E-03 0.641814 0.177E-02 0.019857 0.375E-04 256.9024
108 -209.557616 0.233E-03 0.642234 0.178E-02 0.019864 0.392E-04 259.0017
110 -209.557600 0.231E-03 0.642167 0.175E-02 0.019862 0.389E-04 260.3655
111 -209.557597 0.229E-03 0.642204 0.174E-02 0.019860 0.386E-04 261.7335
112 -209.557593 0.227E-03 0.642129 0.172E-02 0.019860 0.383E-04 262.8028
113 -209.557585 0.225E-03 0.642175 0.171E-02 0.019857 0.381E-04 264.9003
114 -209.557596 0.224E-03 0.642231 0.170E-02 0.019859 0.379E-04 266.9893
115 -209.557596 0.222E-03 0.642338 0.168E-02 0.019857 0.376E-04 268.7876
117 -209.557599 0.218E-03 0.642409 0.166E-02 0.019857 0.372E-04 269.8197
119 -209.557624 0.205E-03 0.642406 0.157E-02 0.019866 0.353E-04 272.0880
120 -209.557649 0.205E-03 0.642632 0.157E-02 0.019868 0.350E-04 274.2523
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.986480412855916E-002
-------
.. >>>>> [ RES MEM : 3.286919 GB ] [ VIRT MEM : 15.972351 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 603.590641 s ] [ CPU TIME: 72484.793332 s ] <<<<< ..
* Number of generators 655360
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.265255 GB ] [ VIRT MEM : 15.917675 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 603.671288 s ] [ CPU TIME: 72495.115582 s ] <<<<< ..
* Number of selectors 655360
* pt2_n_tasks_max 66
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8529092344206821
Summary at N_det = 655360
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -209.44858348
# PT2 -0.10904231 0.00020477
# rPT2 -0.10691839 0.00020078
#
# E+PT2 -209.55762579 0.00020477
# E+rPT2 -209.55550188 0.00020078
# ============ =============================
N_det = 655360
N_states = 1
* State 1
< S^2 > = 1.903933731947199E-003
E = -209.448583484234
Variance = 0.642505622657238 +/- 1.564487795530087E-003
PT norm = 0.140942556130358 +/- 1.237184592548246E-004
PT2 = -0.109042305239501 +/- 2.047682137042338E-004
rPT2 = -0.106918392318356 +/- 2.007797630384955E-004
E+PT2 = -209.557625789473 +/- 2.047682137042338E-004
E+rPT2 = -209.555501876552 +/- 2.007797630384955E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.275575866652
Ven = -810.117795762097
Vee = 230.232910411345
Vecp = 0.000000000000000E+000
T = 209.160725999865
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1130 -209.59181569
-0.1303 -209.58184757
-0.1698 -209.57911295
-0.2236 -209.57920029
-0.2827 -209.57917794
-0.3408 -209.57901064
-0.3940 -209.57883140
=========== ===================
* Number of unique alpha determinants 116519
* Number of unique beta determinants 116524
.. >>>>> [ RES MEM : 3.139378 GB ] [ VIRT MEM : 15.703602 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 610.191256 s ] [ CPU TIME: 73184.076930 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) 2.447707850486040
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -209.4485834842 0.001904 0.151E-02
1 -209.4549015912 0.002400 0.134E-03
2 -209.4550678498 0.002483 0.145E-04
3 -209.4551050049 0.002557 0.173E-05
4 -209.4551091132 0.002574 0.181E-06
5 -209.4551095727 0.002578 0.219E-07
6 -209.4551096337 0.002581 0.311E-08
7 -209.4551096415 0.002582 0.254E-09
8 -209.4551096421 0.002582 0.164E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.686283 GB ] [ VIRT MEM : 17.773964 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 642.803445 s ] [ CPU TIME: 77034.468421 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.475311 GB ] [ VIRT MEM : 16.055202 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 642.916955 s ] [ CPU TIME: 77042.671598 s ] <<<<< ..
* Energy of state 1 -209.4551096421457
* S^2 of state 1 0.2582461307645703E-02
* Saved determinants 1310720
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 3.460072 GB ] [ VIRT MEM : 16.055958 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 649.564349 s ] [ CPU TIME: 77205.835863 s ] <<<<< ..
* Number of generators 1310718
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.124432 GB ] [ VIRT MEM : 15.675903 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 649.967890 s ] [ CPU TIME: 77257.488994 s ] <<<<< ..
* Number of selectors 1310718
* pt2_n_tasks_max 132
* PT2 Energy denominator -209.4551096421457
.. >>>>> [ RES MEM : 3.344757 GB ] [ VIRT MEM : 15.885960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 650.409177 s ] [ CPU TIME: 77313.972511 s ] <<<<< ..
* Number of generators 1310718
* Number of comb teeth 100
.. >>>>> [ RES MEM : 3.314953 GB ] [ VIRT MEM : 15.853733 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 650.467277 s ] [ CPU TIME: 77321.410332 s ] <<<<< ..
* Number of selectors 1310718
* pt2_n_tasks_max 132
* Number of tasks 1819869
* Number of fragmented tasks 34568
* Number of threads for PT2 128
* Memory (Gb) 25.16028369911015
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -209.559440 0.268E-02 0.621320 0.156E-01 0.018760 0.543E-03 76.7788
4 -209.558096 0.238E-02 0.611771 0.153E-01 0.018534 0.446E-03 99.7011
5 -209.558221 0.181E-02 0.609767 0.118E-01 0.018640 0.356E-03 121.0335
6 -209.558985 0.166E-02 0.615752 0.114E-01 0.018728 0.301E-03 141.9327
7 -209.558997 0.140E-02 0.616936 0.967E-02 0.018692 0.253E-03 161.0843
8 -209.559117 0.121E-02 0.621409 0.953E-02 0.018609 0.235E-03 181.4175
9 -209.558957 0.108E-02 0.620422 0.842E-02 0.018579 0.208E-03 202.7729
10 -209.559005 0.960E-03 0.621114 0.754E-02 0.018585 0.185E-03 208.4590
11 -209.559056 0.841E-03 0.622096 0.682E-02 0.018562 0.156E-03 219.5654
12 -209.559030 0.766E-03 0.621501 0.624E-02 0.018578 0.143E-03 235.7429
13 -209.559130 0.710E-03 0.622092 0.576E-02 0.018600 0.133E-03 251.6619
14 -209.559236 0.665E-03 0.623664 0.556E-02 0.018612 0.124E-03 269.8981
15 -209.559404 0.642E-03 0.624297 0.521E-02 0.018647 0.121E-03 287.7420
16 -209.559593 0.630E-03 0.624999 0.492E-02 0.018689 0.120E-03 288.7920
17 -209.559628 0.582E-03 0.624798 0.461E-02 0.018704 0.111E-03 297.8597
18 -209.559433 0.583E-03 0.623532 0.453E-02 0.018670 0.110E-03 316.2159
19 -209.559428 0.551E-03 0.623343 0.429E-02 0.018671 0.104E-03 334.3648
20 -209.559308 0.525E-03 0.623013 0.399E-02 0.018637 0.103E-03 354.2538
21 -209.559173 0.517E-03 0.622242 0.387E-02 0.018613 0.101E-03 358.9744
22 -209.559383 0.536E-03 0.624599 0.439E-02 0.018624 0.970E-04 374.1009
23 -209.559219 0.538E-03 0.623180 0.444E-02 0.018603 0.950E-04 383.8708
24 -209.559312 0.524E-03 0.624276 0.439E-02 0.018601 0.909E-04 395.1825
25 -209.559245 0.506E-03 0.624110 0.421E-02 0.018580 0.898E-04 406.6334
26 -209.559169 0.506E-03 0.623708 0.405E-02 0.018563 0.917E-04 411.4227
27 -209.559413 0.545E-03 0.625455 0.428E-02 0.018597 0.946E-04 428.6150
28 -209.559545 0.542E-03 0.626159 0.418E-02 0.018621 0.943E-04 446.2000
29 -209.559479 0.527E-03 0.625848 0.404E-02 0.018607 0.920E-04 463.4021
30 -209.559594 0.522E-03 0.626496 0.396E-02 0.018627 0.914E-04 481.2069
31 -209.559472 0.519E-03 0.625771 0.390E-02 0.018607 0.906E-04 490.3794
32 -209.559470 0.503E-03 0.625979 0.378E-02 0.018600 0.880E-04 509.3756
33 -209.559499 0.488E-03 0.626021 0.366E-02 0.018607 0.856E-04 516.5523
34 -209.559541 0.472E-03 0.626428 0.356E-02 0.018610 0.836E-04 533.2380
35 -209.559385 0.484E-03 0.625285 0.364E-02 0.018588 0.842E-04 544.9188
36 -209.559473 0.479E-03 0.625751 0.357E-02 0.018603 0.832E-04 554.7013
37 -209.559428 0.468E-03 0.625168 0.352E-02 0.018605 0.809E-04 564.9180
38 -209.559430 0.455E-03 0.624926 0.344E-02 0.018616 0.795E-04 572.5563
39 -209.559502 0.449E-03 0.625612 0.342E-02 0.018621 0.776E-04 579.7545
40 -209.559479 0.439E-03 0.625262 0.335E-02 0.018623 0.756E-04 589.4867
41 -209.559495 0.428E-03 0.625786 0.331E-02 0.018614 0.743E-04 605.5323
42 -209.559520 0.417E-03 0.625989 0.320E-02 0.018618 0.723E-04 622.1223
43 -209.559499 0.408E-03 0.625836 0.313E-02 0.018614 0.707E-04 641.6723
44 -209.559423 0.406E-03 0.625281 0.311E-02 0.018606 0.696E-04 643.4981
45 -209.559408 0.397E-03 0.625039 0.305E-02 0.018605 0.680E-04 652.1316
46 -209.559403 0.388E-03 0.624982 0.298E-02 0.018606 0.665E-04 656.1808
47 -209.559395 0.381E-03 0.624885 0.294E-02 0.018605 0.645E-04 674.4385
48 -209.559370 0.374E-03 0.624859 0.288E-02 0.018597 0.636E-04 679.5960
49 -209.559335 0.368E-03 0.624395 0.286E-02 0.018598 0.623E-04 685.0199
50 -209.559316 0.361E-03 0.624363 0.280E-02 0.018593 0.613E-04 698.8293
51 -209.559280 0.356E-03 0.624045 0.276E-02 0.018588 0.603E-04 705.9966
52 -209.559314 0.350E-03 0.624605 0.276E-02 0.018583 0.593E-04 716.4156
53 -209.559320 0.344E-03 0.624807 0.272E-02 0.018582 0.582E-04 720.5308
54 -209.559336 0.332E-03 0.625174 0.265E-02 0.018580 0.550E-04 731.9407
55 -209.559342 0.326E-03 0.625255 0.260E-02 0.018578 0.540E-04 740.8611
56 -209.559385 0.323E-03 0.625476 0.257E-02 0.018588 0.539E-04 747.3612
58 -209.559398 0.313E-03 0.625829 0.250E-02 0.018582 0.523E-04 761.8920
59 -209.559367 0.309E-03 0.625731 0.246E-02 0.018573 0.522E-04 764.6372
60 -209.559446 0.314E-03 0.626120 0.245E-02 0.018589 0.537E-04 773.9621
61 -209.559417 0.311E-03 0.626148 0.241E-02 0.018578 0.539E-04 775.5290
62 -209.559409 0.306E-03 0.625901 0.238E-02 0.018582 0.532E-04 785.2014
63 -209.559374 0.303E-03 0.625664 0.235E-02 0.018575 0.528E-04 798.9368
65 -209.559282 0.300E-03 0.624977 0.234E-02 0.018561 0.497E-04 804.0242
67 -209.559266 0.291E-03 0.624894 0.228E-02 0.018557 0.483E-04 813.0631
68 -209.559217 0.291E-03 0.624614 0.226E-02 0.018549 0.483E-04 819.0546
69 -209.559206 0.287E-03 0.624483 0.223E-02 0.018549 0.476E-04 830.9955
70 -209.559220 0.283E-03 0.624647 0.221E-02 0.018550 0.469E-04 834.6061
71 -209.559148 0.288E-03 0.624081 0.225E-02 0.018540 0.473E-04 847.2139
72 -209.559142 0.284E-03 0.624073 0.222E-02 0.018538 0.466E-04 849.7628
73 -209.559172 0.282E-03 0.624269 0.220E-02 0.018542 0.462E-04 854.6526
74 -209.559106 0.286E-03 0.623910 0.220E-02 0.018530 0.472E-04 868.3736
75 -209.559123 0.283E-03 0.623978 0.217E-02 0.018534 0.467E-04 874.1784
76 -209.559019 0.286E-03 0.623092 0.220E-02 0.018524 0.473E-04 879.9613
77 -209.559061 0.285E-03 0.623432 0.220E-02 0.018528 0.469E-04 895.0043
78 -209.559154 0.297E-03 0.623950 0.223E-02 0.018546 0.494E-04 904.4148
79 -209.559177 0.294E-03 0.624195 0.222E-02 0.018549 0.488E-04 905.4245
80 -209.559263 0.303E-03 0.624772 0.226E-02 0.018563 0.503E-04 919.0953
81 -209.559204 0.305E-03 0.624313 0.228E-02 0.018555 0.503E-04 921.1263
82 -209.559171 0.303E-03 0.624060 0.227E-02 0.018550 0.499E-04 933.3617
84 -209.559150 0.296E-03 0.623761 0.223E-02 0.018552 0.489E-04 941.6491
85 -209.559142 0.293E-03 0.623637 0.221E-02 0.018551 0.483E-04 948.7666
86 -209.559157 0.290E-03 0.624020 0.217E-02 0.018545 0.480E-04 956.6625
87 -209.559206 0.290E-03 0.624388 0.217E-02 0.018551 0.479E-04 966.8919
88 -209.559162 0.290E-03 0.624102 0.217E-02 0.018544 0.478E-04 971.8435
89 -209.559175 0.288E-03 0.624242 0.215E-02 0.018545 0.473E-04 974.7675
90 -209.559137 0.287E-03 0.623921 0.215E-02 0.018541 0.469E-04 978.8670
91 -209.559131 0.284E-03 0.623893 0.212E-02 0.018540 0.464E-04 991.0127
92 -209.559124 0.281E-03 0.623990 0.210E-02 0.018535 0.462E-04 998.3830
93 -209.559136 0.278E-03 0.624168 0.209E-02 0.018535 0.457E-04 1004.2967
94 -209.559124 0.275E-03 0.624069 0.207E-02 0.018533 0.452E-04 1008.1063
95 -209.559143 0.273E-03 0.624281 0.206E-02 0.018534 0.447E-04 1009.7558
96 -209.559164 0.271E-03 0.624242 0.204E-02 0.018542 0.449E-04 1018.3531
97 -209.559095 0.277E-03 0.623790 0.207E-02 0.018531 0.457E-04 1030.9763
98 -209.559046 0.278E-03 0.623435 0.207E-02 0.018524 0.458E-04 1034.3411
99 -209.559059 0.274E-03 0.623525 0.205E-02 0.018525 0.447E-04 1035.7729
100 -209.559133 0.281E-03 0.623964 0.208E-02 0.018539 0.462E-04 1039.3658
101 -209.559092 0.281E-03 0.623708 0.207E-02 0.018532 0.463E-04 1045.6482
103 -209.559063 0.277E-03 0.623567 0.203E-02 0.018525 0.457E-04 1056.6326
104 -209.559086 0.275E-03 0.623721 0.202E-02 0.018530 0.455E-04 1071.7192
105 -209.559098 0.272E-03 0.623804 0.200E-02 0.018532 0.451E-04 1077.5578
106 -209.559118 0.271E-03 0.623931 0.199E-02 0.018535 0.448E-04 1080.4452
107 -209.559114 0.268E-03 0.624024 0.197E-02 0.018532 0.445E-04 1083.5862
109 -209.559123 0.264E-03 0.624187 0.195E-02 0.018531 0.436E-04 1087.2292
110 -209.559123 0.261E-03 0.624213 0.193E-02 0.018530 0.432E-04 1093.4795
111 -209.559164 0.262E-03 0.624396 0.193E-02 0.018540 0.438E-04 1103.4797
112 -209.559159 0.260E-03 0.624376 0.191E-02 0.018538 0.434E-04 1108.4625
113 -209.559165 0.257E-03 0.624313 0.189E-02 0.018542 0.426E-04 1117.9705
114 -209.559152 0.255E-03 0.624238 0.187E-02 0.018539 0.423E-04 1125.9411
115 -209.559139 0.253E-03 0.624155 0.186E-02 0.018537 0.420E-04 1130.6705
116 -209.559120 0.251E-03 0.623978 0.185E-02 0.018536 0.417E-04 1133.3303
118 -209.559152 0.248E-03 0.624221 0.183E-02 0.018539 0.411E-04 1142.7783
120 -209.559185 0.245E-03 0.624413 0.180E-02 0.018544 0.407E-04 1154.0304
121 -209.559182 0.243E-03 0.624339 0.179E-02 0.018546 0.404E-04 1155.5985
122 -209.559181 0.241E-03 0.624450 0.178E-02 0.018542 0.402E-04 1162.4644
123 -209.559183 0.239E-03 0.624463 0.176E-02 0.018543 0.398E-04 1173.0335
124 -209.559179 0.237E-03 0.624445 0.175E-02 0.018543 0.395E-04 1182.9099
125 -209.559218 0.239E-03 0.624655 0.175E-02 0.018550 0.398E-04 1195.3006
126 -209.559201 0.237E-03 0.624557 0.174E-02 0.018547 0.396E-04 1202.9736
127 -209.559197 0.238E-03 0.624611 0.174E-02 0.018542 0.397E-04 1207.7719
128 -209.559197 0.236E-03 0.624655 0.172E-02 0.018542 0.394E-04 1214.8659
129 -209.559234 0.237E-03 0.624897 0.173E-02 0.018548 0.396E-04 1218.4572
131 -209.559265 0.235E-03 0.625137 0.171E-02 0.018552 0.392E-04 1228.4373
132 -209.559252 0.233E-03 0.624976 0.170E-02 0.018552 0.389E-04 1229.7731
134 -209.559266 0.230E-03 0.625144 0.169E-02 0.018553 0.383E-04 1237.4063
135 -209.559286 0.229E-03 0.625242 0.168E-02 0.018557 0.382E-04 1240.8295
136 -209.559303 0.228E-03 0.625455 0.168E-02 0.018558 0.379E-04 1244.9123
137 -209.559279 0.228E-03 0.625304 0.167E-02 0.018553 0.379E-04 1256.9882
138 -209.559270 0.226E-03 0.625307 0.166E-02 0.018551 0.377E-04 1260.3985
139 -209.559263 0.225E-03 0.625191 0.165E-02 0.018551 0.374E-04 1264.5293
141 -209.559212 0.216E-03 0.624820 0.157E-02 0.018544 0.367E-04 1268.8954
142 -209.559180 0.216E-03 0.624610 0.158E-02 0.018539 0.368E-04 1275.7366
143 -209.559157 0.216E-03 0.624399 0.158E-02 0.018537 0.366E-04 1284.1377
144 -209.559156 0.215E-03 0.624394 0.157E-02 0.018536 0.364E-04 1288.6961
145 -209.559145 0.213E-03 0.624340 0.156E-02 0.018534 0.362E-04 1291.2623
146 -209.559108 0.215E-03 0.624140 0.156E-02 0.018527 0.365E-04 1297.6102
147 -209.559099 0.214E-03 0.624025 0.155E-02 0.018528 0.362E-04 1305.0666
148 -209.559152 0.219E-03 0.624415 0.159E-02 0.018535 0.367E-04 1311.3932
149 -209.559113 0.221E-03 0.624234 0.159E-02 0.018527 0.375E-04 1313.5630
150 -209.559135 0.221E-03 0.624472 0.160E-02 0.018528 0.372E-04 1315.9985
151 -209.559102 0.216E-03 0.624205 0.156E-02 0.018524 0.365E-04 1321.1394
152 -209.559111 0.215E-03 0.624255 0.155E-02 0.018526 0.363E-04 1331.3583
153 -209.559145 0.216E-03 0.624518 0.156E-02 0.018530 0.363E-04 1341.5714
154 -209.559171 0.216E-03 0.624645 0.156E-02 0.018535 0.364E-04 1345.1425
155 -209.559187 0.215E-03 0.624762 0.155E-02 0.018537 0.363E-04 1353.8255
156 -209.559184 0.214E-03 0.624767 0.154E-02 0.018537 0.360E-04 1358.6367
157 -209.559218 0.215E-03 0.624927 0.154E-02 0.018543 0.364E-04 1364.6350
158 -209.559236 0.215E-03 0.625094 0.154E-02 0.018545 0.362E-04 1366.5847
159 -209.559211 0.215E-03 0.624962 0.153E-02 0.018541 0.363E-04 1373.0642
160 -209.559192 0.214E-03 0.624819 0.153E-02 0.018538 0.361E-04 1379.3984
161 -209.559216 0.214E-03 0.625045 0.154E-02 0.018540 0.360E-04 1381.9225
162 -209.559207 0.213E-03 0.625018 0.153E-02 0.018538 0.358E-04 1383.7376
163 -209.559169 0.215E-03 0.624757 0.154E-02 0.018532 0.361E-04 1392.6277
164 -209.559175 0.216E-03 0.624883 0.157E-02 0.018529 0.357E-04 1395.7649
165 -209.559171 0.215E-03 0.624901 0.156E-02 0.018528 0.356E-04 1404.0150
167 -209.559177 0.212E-03 0.624934 0.154E-02 0.018529 0.352E-04 1408.4629
168 -209.559202 0.213E-03 0.625042 0.153E-02 0.018534 0.354E-04 1411.2400
169 -209.559193 0.212E-03 0.624997 0.153E-02 0.018533 0.353E-04 1416.6296
170 -209.559212 0.211E-03 0.625102 0.152E-02 0.018537 0.353E-04 1424.3603
171 -209.559220 0.210E-03 0.625072 0.151E-02 0.018539 0.352E-04 1432.8864
172 -209.559231 0.209E-03 0.625198 0.151E-02 0.018540 0.350E-04 1437.6865
173 -209.559252 0.209E-03 0.625290 0.150E-02 0.018544 0.350E-04 1441.6569
174 -209.559239 0.208E-03 0.625205 0.150E-02 0.018542 0.349E-04 1448.6322
175 -209.559265 0.209E-03 0.625428 0.150E-02 0.018544 0.348E-04 1453.4562
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.854447282842727E-002
-------
.. >>>>> [ RES MEM : 4.070717 GB ] [ VIRT MEM : 16.530041 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2111.262096 s ] [ CPU TIME: 263009.492361 s ] <<<<< ..
* Number of generators 1310718
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.002769 GB ] [ VIRT MEM : 16.456783 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2111.359755 s ] [ CPU TIME: 263020.845234 s ] <<<<< ..
* Number of selectors 1310718
* pt2_n_tasks_max 132
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8596801616112464
Summary at N_det = 1310720
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -209.45510964
# PT2 -0.10415491 0.00020859
# rPT2 -0.10225858 0.00020480
#
# E+PT2 -209.55926455 0.00020859
# E+rPT2 -209.55736822 0.00020480
# ============ =============================
N_det = 1310720
N_states = 1
* State 1
< S^2 > = 2.582461307645703E-003
E = -209.455109642146
Variance = 0.625427875121067 +/- 1.504551388247596E-003
PT norm = 0.136178092321883 +/- 1.276887943356838E-004
PT2 = -0.104154908419081 +/- 2.085936257292695E-004
rPT2 = -0.102258577016131 +/- 2.047957956612533E-004
E+PT2 = -209.559264550565 +/- 2.085936257292695E-004
E+rPT2 = -209.557368219162 +/- 2.047957956612533E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.275575866652
Ven = -810.133312125346
Vee = 230.224817668892
Vecp = 0.000000000000000E+000
T = 209.177808947657
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1069 -209.59832468
-0.1130 -209.59459991
-0.1303 -209.58465523
-0.1698 -209.58049921
-0.2236 -209.58000352
-0.2827 -209.57976729
-0.3408 -209.57951082
=========== ===================
* Number of unique alpha determinants 183107
* Number of unique beta determinants 183025
.. >>>>> [ RES MEM : 3.526932 GB ] [ VIRT MEM : 16.250240 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2123.921469 s ] [ CPU TIME: 264363.279415 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) 4.633135125041008
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -209.4551096421 0.002582 0.145E-02
1 -209.4614991497 0.003133 0.758E-04
2 -209.4616130213 0.003212 0.587E-05
3 -209.4616320676 0.003292 0.109E-05
4 -209.4616347299 0.003315 0.112E-06
5 -209.4616350599 0.003317 0.111E-07
6 -209.4616350918 0.003318 0.140E-08
7 -209.4616350957 0.003320 0.176E-09
8 -209.4616350962 0.003320 0.171E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 6.160545 GB ] [ VIRT MEM : 19.902218 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2194.734228 s ] [ CPU TIME: 272494.656545 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.660500 GB ] [ VIRT MEM : 16.378765 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2194.975021 s ] [ CPU TIME: 272511.885220 s ] <<<<< ..
* Energy of state 1 -209.4616350961708
* S^2 of state 1 0.3319954268959975E-02
* Saved determinants 2621440
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 3.430733 GB ] [ VIRT MEM : 16.142395 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2213.286868 s ] [ CPU TIME: 272761.669162 s ] <<<<< ..
* Number of generators 2621436
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.485043 GB ] [ VIRT MEM : 16.185371 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2214.245527 s ] [ CPU TIME: 272868.553143 s ] <<<<< ..
* Number of selectors 2621436
* pt2_n_tasks_max 263
* PT2 Energy denominator -209.4616350961708
.. >>>>> [ RES MEM : 3.875313 GB ] [ VIRT MEM : 16.534996 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2215.176618 s ] [ CPU TIME: 272984.941639 s ] <<<<< ..
* Number of generators 2621436
* Number of comb teeth 100
.. >>>>> [ RES MEM : 3.894642 GB ] [ VIRT MEM : 16.556484 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2215.264932 s ] [ CPU TIME: 272996.247079 s ] <<<<< ..
* Number of selectors 2621436
* pt2_n_tasks_max 263
* Number of tasks 3470496
* Number of fragmented tasks 35362
* Number of threads for PT2 128
* Memory (Gb) 36.95198210224509
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -209.562891 0.125E-02 0.615626 0.146E-01 0.017821 0.650E-04 229.1524
4 -209.563423 0.102E-02 0.620012 0.109E-01 0.017879 0.773E-04 294.1078
5 -209.561720 0.195E-02 0.607655 0.152E-01 0.017624 0.278E-03 362.9867
6 -209.560963 0.176E-02 0.604368 0.127E-01 0.017469 0.277E-03 429.6592
7 -209.560839 0.151E-02 0.602763 0.111E-01 0.017459 0.230E-03 486.5487
8 -209.561645 0.154E-02 0.608437 0.112E-01 0.017564 0.226E-03 548.7714
9 -209.561472 0.136E-02 0.607609 0.989E-02 0.017520 0.204E-03 611.1595
10 -209.561190 0.125E-02 0.605834 0.900E-02 0.017464 0.190E-03 638.8162
11 -209.561731 0.126E-02 0.610077 0.921E-02 0.017534 0.186E-03 668.8798
12 -209.561700 0.114E-02 0.610113 0.839E-02 0.017516 0.170E-03 724.3848
13 -209.561309 0.113E-02 0.606771 0.849E-02 0.017474 0.163E-03 768.8462
14 -209.561212 0.105E-02 0.605250 0.800E-02 0.017481 0.151E-03 824.5381
15 -209.561328 0.985E-03 0.606023 0.748E-02 0.017501 0.141E-03 878.2487
16 -209.561277 0.922E-03 0.605819 0.699E-02 0.017485 0.133E-03 883.4776
17 -209.561235 0.866E-03 0.605448 0.657E-02 0.017482 0.125E-03 911.0028
18 -209.561357 0.802E-03 0.606308 0.617E-02 0.017499 0.112E-03 956.7702
19 -209.561316 0.759E-03 0.606515 0.584E-02 0.017483 0.107E-03 1014.0924
20 -209.561168 0.735E-03 0.605775 0.559E-02 0.017449 0.107E-03 1076.2345
21 -209.561173 0.698E-03 0.605712 0.531E-02 0.017450 0.102E-03 1078.1305
22 -209.560921 0.713E-03 0.604647 0.517E-02 0.017391 0.114E-03 1123.3639
23 -209.560865 0.683E-03 0.604027 0.498E-02 0.017390 0.109E-03 1150.2223
24 -209.560784 0.659E-03 0.603637 0.478E-02 0.017372 0.106E-03 1195.0322
25 -209.560801 0.625E-03 0.604225 0.461E-02 0.017362 0.995E-04 1220.0088
26 -209.560658 0.618E-03 0.603175 0.456E-02 0.017343 0.976E-04 1229.3594
27 -209.560907 0.645E-03 0.604585 0.461E-02 0.017392 0.106E-03 1287.2614
28 -209.560863 0.623E-03 0.604299 0.445E-02 0.017383 0.103E-03 1337.2774
29 -209.560994 0.615E-03 0.605077 0.436E-02 0.017404 0.101E-03 1387.2890
30 -209.560878 0.606E-03 0.604279 0.429E-02 0.017384 0.999E-04 1441.2028
31 -209.560921 0.587E-03 0.604444 0.415E-02 0.017391 0.968E-04 1467.8791
32 -209.560928 0.568E-03 0.604508 0.402E-02 0.017391 0.937E-04 1521.2955
33 -209.560876 0.553E-03 0.604128 0.391E-02 0.017382 0.913E-04 1546.8729
34 -209.560719 0.567E-03 0.603332 0.394E-02 0.017352 0.929E-04 1604.4785
35 -209.560876 0.572E-03 0.604251 0.393E-02 0.017380 0.944E-04 1631.2067
36 -209.560777 0.565E-03 0.603453 0.391E-02 0.017368 0.926E-04 1660.4957
37 -209.560851 0.554E-03 0.604236 0.388E-02 0.017373 0.902E-04 1677.0053
38 -209.560858 0.539E-03 0.604368 0.378E-02 0.017369 0.879E-04 1694.6932
39 -209.561026 0.569E-03 0.605564 0.395E-02 0.017392 0.919E-04 1722.1413
40 -209.561029 0.555E-03 0.605644 0.385E-02 0.017392 0.896E-04 1742.5821
41 -209.560989 0.542E-03 0.605272 0.377E-02 0.017389 0.874E-04 1795.8727
42 -209.560903 0.536E-03 0.604778 0.372E-02 0.017369 0.876E-04 1839.0046
43 -209.560833 0.528E-03 0.604373 0.365E-02 0.017354 0.868E-04 1885.7108
44 -209.560745 0.524E-03 0.603731 0.362E-02 0.017343 0.855E-04 1894.6393
45 -209.560777 0.513E-03 0.604045 0.356E-02 0.017346 0.836E-04 1922.8870
46 -209.560731 0.504E-03 0.603810 0.349E-02 0.017335 0.824E-04 1930.4572
47 -209.560772 0.500E-03 0.603932 0.347E-02 0.017345 0.818E-04 1976.7213
48 -209.560777 0.489E-03 0.604252 0.341E-02 0.017341 0.802E-04 2002.2312
49 -209.560699 0.485E-03 0.603679 0.339E-02 0.017329 0.794E-04 2026.1819
50 -209.560704 0.476E-03 0.603641 0.332E-02 0.017331 0.778E-04 2072.9970
51 -209.560757 0.469E-03 0.603999 0.327E-02 0.017340 0.767E-04 2097.4052
52 -209.560753 0.460E-03 0.604098 0.321E-02 0.017335 0.754E-04 2121.9498
53 -209.560770 0.445E-03 0.604036 0.312E-02 0.017345 0.730E-04 2134.7722
54 -209.560748 0.438E-03 0.603736 0.307E-02 0.017346 0.717E-04 2159.7278
55 -209.560696 0.433E-03 0.603412 0.303E-02 0.017337 0.709E-04 2195.7294
56 -209.560669 0.426E-03 0.603189 0.299E-02 0.017334 0.697E-04 2212.7059
57 -209.560665 0.418E-03 0.603214 0.293E-02 0.017330 0.686E-04 2217.1503
58 -209.560727 0.416E-03 0.603802 0.294E-02 0.017335 0.675E-04 2254.3127
59 -209.560682 0.411E-03 0.603562 0.292E-02 0.017324 0.667E-04 2255.5715
60 -209.560644 0.406E-03 0.603383 0.288E-02 0.017316 0.661E-04 2274.1671
61 -209.560589 0.403E-03 0.602973 0.286E-02 0.017308 0.655E-04 2306.2383
62 -209.560546 0.399E-03 0.602649 0.283E-02 0.017302 0.647E-04 2319.8066
63 -209.560567 0.393E-03 0.602787 0.279E-02 0.017305 0.637E-04 2356.8761
64 -209.560564 0.387E-03 0.602714 0.275E-02 0.017305 0.627E-04 2363.3197
65 -209.560561 0.381E-03 0.602729 0.270E-02 0.017305 0.618E-04 2369.9801
66 -209.560599 0.377E-03 0.603045 0.268E-02 0.017310 0.610E-04 2376.0859
67 -209.560607 0.371E-03 0.603120 0.264E-02 0.017311 0.601E-04 2386.3376
68 -209.560563 0.368E-03 0.602713 0.263E-02 0.017308 0.593E-04 2407.3502
69 -209.560566 0.372E-03 0.602573 0.265E-02 0.017312 0.596E-04 2430.6175
70 -209.560624 0.371E-03 0.603077 0.266E-02 0.017318 0.591E-04 2439.6204
71 -209.560656 0.368E-03 0.603326 0.264E-02 0.017322 0.584E-04 2484.9930
72 -209.560644 0.363E-03 0.603343 0.260E-02 0.017317 0.578E-04 2486.4069
73 -209.560715 0.365E-03 0.603777 0.260E-02 0.017330 0.584E-04 2493.0518
74 -209.560641 0.367E-03 0.603219 0.263E-02 0.017319 0.586E-04 2536.7541
75 -209.560688 0.366E-03 0.603589 0.262E-02 0.017326 0.582E-04 2548.0867
76 -209.560613 0.368E-03 0.603276 0.260E-02 0.017310 0.598E-04 2561.6393
77 -209.560573 0.366E-03 0.602958 0.259E-02 0.017304 0.593E-04 2600.1408
78 -209.560539 0.362E-03 0.602746 0.256E-02 0.017298 0.588E-04 2630.3534
79 -209.560492 0.361E-03 0.602521 0.254E-02 0.017288 0.590E-04 2636.7645
80 -209.560449 0.365E-03 0.602108 0.256E-02 0.017286 0.595E-04 2671.5494
81 -209.560407 0.363E-03 0.601942 0.253E-02 0.017277 0.594E-04 2680.0815
82 -209.560371 0.360E-03 0.601784 0.251E-02 0.017270 0.591E-04 2700.1103
83 -209.560392 0.357E-03 0.601877 0.248E-02 0.017274 0.585E-04 2705.6082
84 -209.560400 0.352E-03 0.601896 0.245E-02 0.017277 0.578E-04 2730.1226
85 -209.560417 0.349E-03 0.602017 0.242E-02 0.017280 0.572E-04 2743.6894
86 -209.560416 0.345E-03 0.602077 0.239E-02 0.017278 0.566E-04 2768.6222
87 -209.560526 0.358E-03 0.602872 0.250E-02 0.017294 0.583E-04 2794.4557
88 -209.560473 0.358E-03 0.602567 0.249E-02 0.017285 0.584E-04 2802.1050
89 -209.560469 0.354E-03 0.602701 0.246E-02 0.017282 0.578E-04 2822.4936
90 -209.560506 0.352E-03 0.602882 0.244E-02 0.017290 0.577E-04 2825.1200
91 -209.560492 0.348E-03 0.602807 0.242E-02 0.017287 0.572E-04 2864.7127
92 -209.560462 0.345E-03 0.602534 0.241E-02 0.017284 0.566E-04 2878.3299
93 -209.560419 0.344E-03 0.602260 0.239E-02 0.017277 0.564E-04 2895.0398
94 -209.560395 0.336E-03 0.602195 0.233E-02 0.017272 0.551E-04 2904.7130
95 -209.560415 0.333E-03 0.602343 0.231E-02 0.017275 0.546E-04 2915.0829
96 -209.560436 0.330E-03 0.602435 0.229E-02 0.017279 0.542E-04 2939.1809
97 -209.560409 0.328E-03 0.602166 0.228E-02 0.017277 0.537E-04 2975.1387
98 -209.560435 0.326E-03 0.602296 0.226E-02 0.017282 0.534E-04 2982.8286
100 -209.560473 0.324E-03 0.602582 0.225E-02 0.017288 0.532E-04 2996.1111
101 -209.560421 0.325E-03 0.602198 0.226E-02 0.017280 0.532E-04 3003.8326
103 -209.560438 0.319E-03 0.602256 0.222E-02 0.017283 0.523E-04 3039.1716
104 -209.560392 0.319E-03 0.601857 0.224E-02 0.017278 0.520E-04 3073.5765
105 -209.560388 0.316E-03 0.601884 0.222E-02 0.017276 0.515E-04 3108.5066
106 -209.560378 0.307E-03 0.601852 0.214E-02 0.017274 0.502E-04 3112.6048
107 -209.560398 0.305E-03 0.602027 0.213E-02 0.017276 0.498E-04 3119.4517
108 -209.560385 0.302E-03 0.602017 0.211E-02 0.017272 0.494E-04 3122.2143
109 -209.560344 0.302E-03 0.601875 0.210E-02 0.017263 0.498E-04 3133.0600
110 -209.560415 0.307E-03 0.602296 0.212E-02 0.017275 0.507E-04 3149.4289
111 -209.560380 0.307E-03 0.602067 0.211E-02 0.017270 0.505E-04 3163.0379
112 -209.560410 0.305E-03 0.602161 0.210E-02 0.017276 0.504E-04 3173.1471
113 -209.560436 0.304E-03 0.602396 0.209E-02 0.017278 0.500E-04 3194.7898
114 -209.560460 0.302E-03 0.602590 0.208E-02 0.017282 0.497E-04 3214.6435
115 -209.560433 0.300E-03 0.602369 0.207E-02 0.017279 0.494E-04 3228.7781
116 -209.560413 0.298E-03 0.602248 0.206E-02 0.017275 0.491E-04 3236.0260
117 -209.560429 0.296E-03 0.602355 0.205E-02 0.017278 0.488E-04 3241.7689
118 -209.560421 0.294E-03 0.602352 0.203E-02 0.017275 0.484E-04 3254.8268
119 -209.560411 0.292E-03 0.602256 0.201E-02 0.017274 0.480E-04 3262.0476
120 -209.560463 0.284E-03 0.602542 0.196E-02 0.017284 0.468E-04 3298.4474
122 -209.560472 0.279E-03 0.602688 0.193E-02 0.017284 0.462E-04 3314.5855
123 -209.560471 0.277E-03 0.602661 0.192E-02 0.017284 0.458E-04 3345.5298
124 -209.560450 0.275E-03 0.602522 0.191E-02 0.017281 0.455E-04 3377.3539
125 -209.560456 0.273E-03 0.602493 0.189E-02 0.017283 0.452E-04 3400.7033
126 -209.560482 0.272E-03 0.602777 0.190E-02 0.017285 0.449E-04 3430.8348
127 -209.560455 0.272E-03 0.602515 0.190E-02 0.017282 0.446E-04 3434.2081
128 -209.560447 0.270E-03 0.602468 0.189E-02 0.017281 0.443E-04 3458.9896
129 -209.560430 0.268E-03 0.602345 0.188E-02 0.017278 0.441E-04 3466.1480
130 -209.560442 0.266E-03 0.602386 0.186E-02 0.017280 0.438E-04 3468.4134
131 -209.560423 0.265E-03 0.602263 0.185E-02 0.017277 0.436E-04 3491.3781
132 -209.560430 0.266E-03 0.602376 0.186E-02 0.017275 0.437E-04 3497.3807
133 -209.560447 0.265E-03 0.602445 0.185E-02 0.017279 0.435E-04 3502.9229
134 -209.560463 0.263E-03 0.602582 0.184E-02 0.017281 0.433E-04 3522.8851
135 -209.560506 0.265E-03 0.602857 0.185E-02 0.017288 0.434E-04 3540.6343
136 -209.560495 0.263E-03 0.602789 0.184E-02 0.017286 0.431E-04 3554.4970
137 -209.560488 0.261E-03 0.602765 0.182E-02 0.017284 0.428E-04 3586.6969
138 -209.560515 0.261E-03 0.602987 0.182E-02 0.017287 0.427E-04 3605.5406
139 -209.560522 0.259E-03 0.602986 0.181E-02 0.017289 0.424E-04 3612.5659
140 -209.560525 0.257E-03 0.603045 0.180E-02 0.017288 0.421E-04 3618.2795
141 -209.560537 0.255E-03 0.603083 0.178E-02 0.017292 0.420E-04 3631.8722
142 -209.560565 0.255E-03 0.603216 0.178E-02 0.017297 0.420E-04 3644.0991
143 -209.560497 0.257E-03 0.602730 0.179E-02 0.017288 0.420E-04 3668.5905
144 -209.560497 0.255E-03 0.602742 0.177E-02 0.017288 0.417E-04 3681.3602
145 -209.560506 0.253E-03 0.602871 0.177E-02 0.017289 0.414E-04 3683.5322
146 -209.560512 0.251E-03 0.602908 0.175E-02 0.017290 0.411E-04 3705.6227
147 -209.560537 0.251E-03 0.603093 0.175E-02 0.017294 0.411E-04 3725.0377
148 -209.560544 0.249E-03 0.603217 0.175E-02 0.017293 0.408E-04 3737.9252
149 -209.560535 0.248E-03 0.603193 0.173E-02 0.017291 0.406E-04 3751.5397
150 -209.560536 0.246E-03 0.603269 0.172E-02 0.017289 0.404E-04 3757.2171
151 -209.560531 0.245E-03 0.603261 0.171E-02 0.017287 0.401E-04 3770.5586
152 -209.560558 0.245E-03 0.603497 0.172E-02 0.017290 0.400E-04 3798.7190
153 -209.560548 0.243E-03 0.603391 0.171E-02 0.017290 0.397E-04 3816.2447
154 -209.560557 0.243E-03 0.603581 0.169E-02 0.017286 0.400E-04 3842.2502
155 -209.560568 0.241E-03 0.603651 0.168E-02 0.017288 0.398E-04 3866.1378
156 -209.560572 0.240E-03 0.603763 0.168E-02 0.017286 0.396E-04 3877.4441
157 -209.560559 0.239E-03 0.603709 0.167E-02 0.017284 0.394E-04 3886.0905
158 -209.560567 0.237E-03 0.603734 0.165E-02 0.017286 0.392E-04 3893.6191
159 -209.560569 0.236E-03 0.603790 0.165E-02 0.017285 0.390E-04 3907.2822
160 -209.560565 0.234E-03 0.603741 0.164E-02 0.017285 0.387E-04 3921.7195
161 -209.560572 0.233E-03 0.603821 0.163E-02 0.017285 0.385E-04 3929.1798
162 -209.560570 0.232E-03 0.603871 0.162E-02 0.017283 0.383E-04 3937.9195
163 -209.560571 0.230E-03 0.603809 0.161E-02 0.017285 0.381E-04 3962.4737
164 -209.560589 0.229E-03 0.603953 0.161E-02 0.017287 0.379E-04 3966.3660
165 -209.560588 0.228E-03 0.603896 0.160E-02 0.017288 0.377E-04 3975.2753
166 -209.560573 0.227E-03 0.603813 0.159E-02 0.017285 0.375E-04 3981.6006
167 -209.560591 0.226E-03 0.604015 0.159E-02 0.017286 0.373E-04 3995.7835
168 -209.560596 0.224E-03 0.604053 0.158E-02 0.017287 0.366E-04 4001.1404
169 -209.560609 0.224E-03 0.604136 0.158E-02 0.017289 0.365E-04 4022.0134
170 -209.560612 0.222E-03 0.604134 0.157E-02 0.017290 0.363E-04 4041.1116
171 -209.560623 0.221E-03 0.604198 0.156E-02 0.017292 0.361E-04 4048.9281
172 -209.560630 0.220E-03 0.604174 0.155E-02 0.017295 0.360E-04 4072.2855
173 -209.560635 0.219E-03 0.604139 0.154E-02 0.017297 0.359E-04 4082.3265
174 -209.560582 0.224E-03 0.603827 0.156E-02 0.017288 0.368E-04 4097.6895
175 -209.560573 0.223E-03 0.603776 0.156E-02 0.017286 0.367E-04 4111.2388
176 -209.560577 0.222E-03 0.603794 0.155E-02 0.017287 0.365E-04 4120.2651
177 -209.560583 0.220E-03 0.603860 0.154E-02 0.017287 0.363E-04 4130.0465
179 -209.560598 0.213E-03 0.603948 0.149E-02 0.017289 0.353E-04 4143.6428
180 -209.560582 0.212E-03 0.603848 0.149E-02 0.017287 0.352E-04 4148.6616
181 -209.560614 0.214E-03 0.603993 0.149E-02 0.017294 0.356E-04 4166.1663
182 -209.560623 0.213E-03 0.604017 0.148E-02 0.017296 0.355E-04 4190.7237
184 -209.560612 0.210E-03 0.603930 0.146E-02 0.017294 0.351E-04 4194.5152
185 -209.560629 0.210E-03 0.604030 0.146E-02 0.017297 0.350E-04 4204.3286
186 -209.560611 0.210E-03 0.603929 0.145E-02 0.017293 0.350E-04 4217.4749
187 -209.560588 0.210E-03 0.603814 0.145E-02 0.017289 0.351E-04 4221.5562
188 -209.560587 0.209E-03 0.603795 0.144E-02 0.017289 0.349E-04 4234.5872
189 -209.560593 0.208E-03 0.603804 0.144E-02 0.017291 0.348E-04 4244.5474
190 -209.560593 0.207E-03 0.603779 0.143E-02 0.017291 0.346E-04 4258.6588
191 -209.560579 0.206E-03 0.603654 0.143E-02 0.017290 0.344E-04 4272.8949
192 -209.560571 0.205E-03 0.603651 0.142E-02 0.017288 0.344E-04 4282.7989
193 -209.560573 0.204E-03 0.603706 0.141E-02 0.017287 0.342E-04 4292.9119
194 -209.560642 0.199E-03 0.604232 0.138E-02 0.017296 0.335E-04 4314.2069
195 -209.560650 0.198E-03 0.604316 0.138E-02 0.017296 0.333E-04 4322.9820
196 -209.560646 0.197E-03 0.604305 0.137E-02 0.017295 0.332E-04 4327.9425
197 -209.560640 0.197E-03 0.604325 0.137E-02 0.017293 0.331E-04 4335.4370
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.729257657423256E-002
-------
.. >>>>> [ RES MEM : 5.303455 GB ] [ VIRT MEM : 17.567196 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6562.631415 s ] [ CPU TIME: 826253.966495 s ] <<<<< ..
* Number of generators 2621436
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.303455 GB ] [ VIRT MEM : 17.567196 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6562.716927 s ] [ CPU TIME: 826258.371063 s ] <<<<< ..
* Number of selectors 2621436
* pt2_n_tasks_max 263
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8667446947172963
Summary at N_det = 2621440
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -209.46163510
# PT2 -0.09900495 0.00019658
# rPT2 -0.09732200 0.00019324
#
# E+PT2 -209.56064004 0.00019658
# E+rPT2 -209.55895710 0.00019324
# ============ =============================
N_det = 2621440
N_states = 1
* State 1
< S^2 > = 3.319954268959975E-003
E = -209.461635096171
Variance = 0.604324672049849 +/- 1.365795875686818E-003
PT norm = 0.131501241721257 +/- 1.258872772461073E-004
PT2 = -9.900494801445940E-002 +/- 1.965778011758942E-004
rPT2 = -9.732199987919103E-002 +/- 1.932362485509101E-004
E+PT2 = -209.560640044185 +/- 1.965778011758942E-004
E+rPT2 = -209.558957096050 +/- 1.932362485509101E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.275575866652
Ven = -810.149695987837
Vee = 230.216859457273
Vecp = 0.000000000000000E+000
T = 209.195625567741
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1023 -209.59028096
-0.1069 -209.59402254
-0.1130 -209.59367140
-0.1303 -209.58631476
-0.1698 -209.58161845
-0.2236 -209.58070722
-0.2827 -209.58030579
=========== ===================
* Number of unique alpha determinants 293516
* Number of unique beta determinants 293171
.. >>>>> [ RES MEM : 5.114239 GB ] [ VIRT MEM : 17.717865 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6588.623260 s ] [ CPU TIME: 829033.150978 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 5242880
* Number of threads for diagonalization 128
* Memory(Gb) 8.884539682418108
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -209.4616350962 0.003320 0.151E-02
1 -209.4685301126 0.003883 0.154E-03
2 -209.4686655926 0.003952 0.612E-05
3 -209.4686859210 0.004058 0.911E-06
4 -209.4686882675 0.004080 0.126E-06
5 -209.4686886044 0.004079 0.146E-07
6 -209.4686886453 0.004078 0.192E-08
7 -209.4686886502 0.004079 0.234E-09
8 -209.4686886509 0.004079 0.278E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 9.945480 GB ] [ VIRT MEM : 24.603832 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6758.552326 s ] [ CPU TIME: 848592.287810 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.945435 GB ] [ VIRT MEM : 17.556942 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6759.000977 s ] [ CPU TIME: 848608.075684 s ] <<<<< ..
* Energy of state 1 -209.4686886508809
* S^2 of state 1 0.4079045095171347E-02
* Saved determinants 5242880
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 4.498783 GB ] [ VIRT MEM : 17.084949 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6784.794629 s ] [ CPU TIME: 848907.430087 s ] <<<<< ..
* Number of generators 5242873
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.305370 GB ] [ VIRT MEM : 16.474232 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6786.507083 s ] [ CPU TIME: 849041.120326 s ] <<<<< ..
* Number of selectors 5242873
* pt2_n_tasks_max 525
* PT2 Energy denominator -209.4686886508809
.. >>>>> [ RES MEM : 5.087742 GB ] [ VIRT MEM : 17.189091 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6788.149521 s ] [ CPU TIME: 849240.541858 s ] <<<<< ..
* Number of generators 5242873
* Number of comb teeth 100
.. >>>>> [ RES MEM : 5.126751 GB ] [ VIRT MEM : 17.232063 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6788.242599 s ] [ CPU TIME: 849245.043778 s ] <<<<< ..
* Number of selectors 5242873
* pt2_n_tasks_max 525
* Number of tasks 6616239
* Number of fragmented tasks 35913
* Number of threads for PT2 128
* Memory (Gb) 37.25519705828279
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -209.564985 0.104E-02 0.604512 0.108E-01 0.016248 0.180E-03 558.0432
4 -209.565185 0.737E-03 0.608275 0.836E-02 0.016245 0.119E-03 715.1276
5 -209.564741 0.732E-03 0.607522 0.637E-02 0.016139 0.145E-03 866.0092
6 -209.564387 0.697E-03 0.603650 0.656E-02 0.016133 0.117E-03 1019.7591
7 -209.564459 0.589E-03 0.604332 0.554E-02 0.016150 0.997E-04 1164.9447
8 -209.564350 0.526E-03 0.603263 0.496E-02 0.016144 0.886E-04 1311.2095
9 -209.564408 0.465E-03 0.601985 0.455E-02 0.016203 0.987E-04 1470.5695
10 -209.564410 0.422E-03 0.601592 0.411E-02 0.016215 0.883E-04 1518.1884
11 -209.564115 0.486E-03 0.599874 0.410E-02 0.016172 0.911E-04 1579.8907
12 -209.564399 0.530E-03 0.600985 0.391E-02 0.016233 0.104E-03 1708.8198
13 -209.564263 0.483E-03 0.599496 0.377E-02 0.016230 0.927E-04 1807.3157
14 -209.564251 0.447E-03 0.599812 0.350E-02 0.016224 0.860E-04 1939.7922
15 -209.564090 0.446E-03 0.598617 0.347E-02 0.016194 0.856E-04 2056.7218
16 -209.564171 0.425E-03 0.598641 0.325E-02 0.016221 0.847E-04 2075.0954
17 -209.564302 0.416E-03 0.599404 0.311E-02 0.016246 0.835E-04 2125.5878
18 -209.564043 0.472E-03 0.597502 0.351E-02 0.016210 0.868E-04 2247.9762
19 -209.563756 0.533E-03 0.595813 0.374E-02 0.016158 0.975E-04 2380.4017
20 -209.563666 0.513E-03 0.594717 0.371E-02 0.016155 0.925E-04 2522.1038
21 -209.563526 0.508E-03 0.593606 0.370E-02 0.016139 0.893E-04 2550.1543
22 -209.563365 0.511E-03 0.591996 0.389E-02 0.016127 0.861E-04 2638.1537
23 -209.563246 0.510E-03 0.591099 0.385E-02 0.016109 0.856E-04 2712.2823
24 -209.563259 0.489E-03 0.590628 0.371E-02 0.016124 0.832E-04 2800.1816
25 -209.563145 0.482E-03 0.590245 0.358E-02 0.016097 0.845E-04 2859.2570
26 -209.563211 0.468E-03 0.590686 0.347E-02 0.016109 0.822E-04 2889.4043
27 -209.563100 0.464E-03 0.589813 0.345E-02 0.016094 0.804E-04 3014.1592
28 -209.562866 0.505E-03 0.588170 0.371E-02 0.016057 0.861E-04 3141.4887
29 -209.562868 0.487E-03 0.588321 0.359E-02 0.016054 0.832E-04 3275.2196
30 -209.562947 0.477E-03 0.588924 0.352E-02 0.016063 0.808E-04 3403.7819
31 -209.562964 0.462E-03 0.588757 0.341E-02 0.016073 0.791E-04 3467.6575
32 -209.562817 0.471E-03 0.587877 0.342E-02 0.016046 0.811E-04 3595.2309
33 -209.562819 0.456E-03 0.588262 0.333E-02 0.016039 0.789E-04 3633.2146
34 -209.562673 0.466E-03 0.586835 0.354E-02 0.016029 0.772E-04 3760.9271
35 -209.562611 0.457E-03 0.586133 0.351E-02 0.016026 0.750E-04 3835.9765
36 -209.562673 0.446E-03 0.586409 0.340E-02 0.016040 0.746E-04 3906.4208
37 -209.562708 0.435E-03 0.586471 0.331E-02 0.016047 0.730E-04 3977.3848
38 -209.562754 0.426E-03 0.586868 0.325E-02 0.016050 0.711E-04 4015.9815
39 -209.562729 0.415E-03 0.586672 0.317E-02 0.016047 0.693E-04 4078.1647
40 -209.562738 0.405E-03 0.586295 0.311E-02 0.016058 0.685E-04 4136.3544
41 -209.562619 0.413E-03 0.585134 0.325E-02 0.016047 0.677E-04 4245.7818
42 -209.562610 0.412E-03 0.585130 0.322E-02 0.016045 0.671E-04 4359.2343
43 -209.562497 0.418E-03 0.584192 0.328E-02 0.016031 0.669E-04 4476.8439
44 -209.562440 0.412E-03 0.583773 0.323E-02 0.016023 0.659E-04 4501.9272
45 -209.562404 0.404E-03 0.583587 0.316E-02 0.016017 0.647E-04 4570.1055
46 -209.562337 0.401E-03 0.582998 0.315E-02 0.016009 0.637E-04 4593.0273
47 -209.562328 0.393E-03 0.583122 0.308E-02 0.016002 0.627E-04 4707.9419
48 -209.562255 0.383E-03 0.582806 0.300E-02 0.015986 0.616E-04 4750.3966
49 -209.562289 0.377E-03 0.582997 0.294E-02 0.015993 0.606E-04 4818.7118
50 -209.562272 0.370E-03 0.583034 0.288E-02 0.015987 0.597E-04 4911.5572
51 -209.562246 0.363E-03 0.582878 0.283E-02 0.015981 0.588E-04 4959.2924
52 -209.562170 0.364E-03 0.582414 0.281E-02 0.015969 0.590E-04 5004.5097
53 -209.562131 0.359E-03 0.582196 0.277E-02 0.015961 0.583E-04 5037.6393
54 -209.562080 0.356E-03 0.581946 0.273E-02 0.015952 0.581E-04 5122.4908
55 -209.562139 0.355E-03 0.582240 0.269E-02 0.015964 0.584E-04 5195.6606
56 -209.562141 0.343E-03 0.582423 0.264E-02 0.015960 0.560E-04 5223.6587
57 -209.562090 0.341E-03 0.581982 0.263E-02 0.015954 0.552E-04 5233.2717
58 -209.562062 0.336E-03 0.581644 0.261E-02 0.015955 0.543E-04 5326.0759
59 -209.562045 0.331E-03 0.581190 0.260E-02 0.015961 0.537E-04 5337.8907
60 -209.562084 0.328E-03 0.581419 0.257E-02 0.015967 0.531E-04 5388.9754
61 -209.562223 0.351E-03 0.582134 0.263E-02 0.015994 0.588E-04 5435.6446
62 -209.562188 0.347E-03 0.581867 0.260E-02 0.015991 0.580E-04 5493.7429
63 -209.562201 0.342E-03 0.582120 0.257E-02 0.015989 0.571E-04 5575.4584
64 -209.562217 0.337E-03 0.582047 0.253E-02 0.015996 0.566E-04 5589.1322
65 -209.562235 0.332E-03 0.582222 0.250E-02 0.015996 0.557E-04 5611.0011
66 -209.562181 0.323E-03 0.581589 0.244E-02 0.015995 0.544E-04 5612.8659
67 -209.562129 0.322E-03 0.581089 0.245E-02 0.015990 0.538E-04 5659.8849
68 -209.562161 0.319E-03 0.581232 0.242E-02 0.015996 0.534E-04 5699.3583
69 -209.562120 0.317E-03 0.581024 0.240E-02 0.015988 0.532E-04 5773.3763
70 -209.562144 0.313E-03 0.581161 0.236E-02 0.015992 0.526E-04 5792.9409
71 -209.562088 0.314E-03 0.580858 0.235E-02 0.015982 0.529E-04 5887.6397
72 -209.562009 0.319E-03 0.580185 0.241E-02 0.015974 0.526E-04 5900.2505
73 -209.562010 0.315E-03 0.580156 0.238E-02 0.015975 0.519E-04 5929.4240
74 -209.562056 0.314E-03 0.580684 0.241E-02 0.015976 0.512E-04 6023.8365
75 -209.562046 0.310E-03 0.580677 0.237E-02 0.015972 0.507E-04 6053.3586
76 -209.561992 0.305E-03 0.580289 0.232E-02 0.015966 0.503E-04 6091.3267
77 -209.561938 0.306E-03 0.579708 0.236E-02 0.015963 0.498E-04 6182.3202
78 -209.561993 0.307E-03 0.580166 0.238E-02 0.015968 0.494E-04 6240.8626
79 -209.562005 0.303E-03 0.580044 0.235E-02 0.015975 0.492E-04 6250.9328
80 -209.562008 0.299E-03 0.580216 0.233E-02 0.015972 0.487E-04 6338.3415
81 -209.562018 0.296E-03 0.580180 0.230E-02 0.015976 0.483E-04 6362.1582
82 -209.562103 0.304E-03 0.580677 0.232E-02 0.015991 0.500E-04 6404.7304
83 -209.562099 0.301E-03 0.580848 0.233E-02 0.015987 0.494E-04 6421.2061
84 -209.562070 0.299E-03 0.580636 0.231E-02 0.015983 0.489E-04 6480.6621
85 -209.562087 0.295E-03 0.580796 0.229E-02 0.015985 0.484E-04 6510.8106
86 -209.562047 0.295E-03 0.580473 0.228E-02 0.015980 0.481E-04 6583.8899
87 -209.562074 0.293E-03 0.580564 0.226E-02 0.015985 0.479E-04 6651.6231
88 -209.562059 0.290E-03 0.580409 0.224E-02 0.015985 0.473E-04 6669.9768
89 -209.562055 0.286E-03 0.580315 0.222E-02 0.015985 0.468E-04 6705.8321
90 -209.562064 0.283E-03 0.580309 0.219E-02 0.015988 0.463E-04 6725.6566
91 -209.562050 0.281E-03 0.580245 0.217E-02 0.015985 0.459E-04 6806.4221
92 -209.562060 0.278E-03 0.580294 0.214E-02 0.015987 0.454E-04 6843.1360
93 -209.562001 0.286E-03 0.579792 0.221E-02 0.015980 0.462E-04 6881.7755
94 -209.561976 0.284E-03 0.579544 0.220E-02 0.015978 0.457E-04 6900.1974
95 -209.562003 0.283E-03 0.579595 0.218E-02 0.015985 0.458E-04 6920.4777
96 -209.561966 0.282E-03 0.579249 0.218E-02 0.015982 0.454E-04 6971.4029
97 -209.561962 0.279E-03 0.579375 0.216E-02 0.015977 0.452E-04 7038.5179
98 -209.561916 0.280E-03 0.579141 0.215E-02 0.015968 0.455E-04 7061.5893
99 -209.561898 0.278E-03 0.579048 0.213E-02 0.015965 0.452E-04 7067.0691
100 -209.561922 0.276E-03 0.579169 0.212E-02 0.015969 0.450E-04 7103.5699
101 -209.562014 0.288E-03 0.579523 0.212E-02 0.015990 0.494E-04 7137.2201
102 -209.562002 0.286E-03 0.579288 0.212E-02 0.015993 0.489E-04 7140.5336
103 -209.561966 0.285E-03 0.579008 0.211E-02 0.015988 0.487E-04 7218.7171
104 -209.561978 0.283E-03 0.579056 0.209E-02 0.015991 0.483E-04 7300.7413
105 -209.561966 0.280E-03 0.578976 0.208E-02 0.015988 0.479E-04 7352.5814
106 -209.561962 0.278E-03 0.578937 0.206E-02 0.015988 0.475E-04 7365.4809
107 -209.561952 0.275E-03 0.578931 0.204E-02 0.015985 0.471E-04 7386.8811
108 -209.561978 0.271E-03 0.579105 0.200E-02 0.015988 0.464E-04 7397.0101
109 -209.561985 0.269E-03 0.579152 0.199E-02 0.015989 0.460E-04 7422.2413
110 -209.561958 0.268E-03 0.578919 0.198E-02 0.015986 0.457E-04 7458.2644
111 -209.561927 0.267E-03 0.578671 0.198E-02 0.015981 0.455E-04 7512.9907
112 -209.561958 0.266E-03 0.578860 0.197E-02 0.015987 0.455E-04 7530.8899
113 -209.561955 0.264E-03 0.578800 0.195E-02 0.015988 0.451E-04 7593.2209
114 -209.561924 0.264E-03 0.578600 0.195E-02 0.015983 0.449E-04 7655.1566
115 -209.561928 0.261E-03 0.578490 0.193E-02 0.015988 0.448E-04 7683.3198
116 -209.561920 0.259E-03 0.578401 0.192E-02 0.015988 0.444E-04 7692.0697
117 -209.561878 0.260E-03 0.578085 0.193E-02 0.015982 0.444E-04 7706.1349
118 -209.561872 0.258E-03 0.578061 0.191E-02 0.015980 0.441E-04 7737.3991
119 -209.561883 0.256E-03 0.578207 0.190E-02 0.015980 0.437E-04 7753.2265
120 -209.561848 0.257E-03 0.577958 0.190E-02 0.015975 0.437E-04 7825.3160
121 -209.561844 0.255E-03 0.577878 0.189E-02 0.015975 0.433E-04 7837.2624
122 -209.561836 0.255E-03 0.577892 0.188E-02 0.015971 0.433E-04 7875.2311
123 -209.561839 0.253E-03 0.577952 0.186E-02 0.015971 0.429E-04 7945.0980
124 -209.561865 0.252E-03 0.578245 0.187E-02 0.015972 0.426E-04 8021.6034
125 -209.561878 0.250E-03 0.578267 0.185E-02 0.015976 0.424E-04 8077.2013
126 -209.561868 0.248E-03 0.578220 0.184E-02 0.015973 0.422E-04 8146.5866
127 -209.561875 0.247E-03 0.578205 0.183E-02 0.015976 0.419E-04 8163.3944
128 -209.561895 0.245E-03 0.578336 0.182E-02 0.015979 0.417E-04 8210.2972
129 -209.561868 0.245E-03 0.578125 0.181E-02 0.015975 0.415E-04 8230.6960
130 -209.561860 0.243E-03 0.578048 0.180E-02 0.015974 0.412E-04 8232.0045
131 -209.561865 0.241E-03 0.578042 0.179E-02 0.015976 0.410E-04 8286.3820
132 -209.561900 0.240E-03 0.578292 0.179E-02 0.015980 0.405E-04 8297.1596
133 -209.561902 0.238E-03 0.578308 0.177E-02 0.015981 0.402E-04 8310.9298
134 -209.561915 0.236E-03 0.578379 0.176E-02 0.015983 0.399E-04 8355.1275
135 -209.561955 0.238E-03 0.578490 0.175E-02 0.015993 0.409E-04 8379.0121
136 -209.561954 0.236E-03 0.578386 0.174E-02 0.015996 0.407E-04 8414.9258
137 -209.561959 0.235E-03 0.578407 0.173E-02 0.015997 0.404E-04 8479.8323
138 -209.561963 0.233E-03 0.578440 0.172E-02 0.015997 0.401E-04 8523.9440
139 -209.561992 0.233E-03 0.578575 0.171E-02 0.016003 0.402E-04 8548.2426
140 -209.562023 0.234E-03 0.578775 0.171E-02 0.016007 0.402E-04 8560.1985
141 -209.562023 0.232E-03 0.578793 0.170E-02 0.016007 0.399E-04 8591.0657
142 -209.562052 0.232E-03 0.578897 0.169E-02 0.016014 0.401E-04 8619.4249
143 -209.562054 0.230E-03 0.578870 0.168E-02 0.016015 0.399E-04 8678.0276
144 -209.562100 0.228E-03 0.579316 0.167E-02 0.016018 0.391E-04 8721.8947
145 -209.562109 0.226E-03 0.579334 0.166E-02 0.016020 0.389E-04 8740.3739
146 -209.562127 0.226E-03 0.579558 0.166E-02 0.016020 0.387E-04 8764.0834
147 -209.562101 0.226E-03 0.579330 0.166E-02 0.016017 0.385E-04 8816.1601
148 -209.562091 0.224E-03 0.579241 0.165E-02 0.016016 0.382E-04 8838.8602
149 -209.562082 0.223E-03 0.579127 0.165E-02 0.016015 0.380E-04 8893.1143
150 -209.562098 0.222E-03 0.579297 0.165E-02 0.016016 0.377E-04 8914.5368
151 -209.562094 0.221E-03 0.579224 0.164E-02 0.016017 0.375E-04 8938.0800
152 -209.562077 0.220E-03 0.579118 0.163E-02 0.016014 0.373E-04 8991.4669
153 -209.562054 0.220E-03 0.578993 0.162E-02 0.016010 0.373E-04 9032.6419
154 -209.562071 0.219E-03 0.579160 0.162E-02 0.016011 0.371E-04 9084.0230
155 -209.562119 0.223E-03 0.579398 0.163E-02 0.016022 0.382E-04 9121.1401
156 -209.562103 0.222E-03 0.579280 0.162E-02 0.016019 0.381E-04 9146.1366
157 -209.562132 0.222E-03 0.579562 0.164E-02 0.016022 0.380E-04 9180.7263
158 -209.562120 0.221E-03 0.579460 0.163E-02 0.016020 0.378E-04 9201.6429
159 -209.562154 0.220E-03 0.579646 0.161E-02 0.016027 0.376E-04 9242.5750
160 -209.562163 0.219E-03 0.579755 0.160E-02 0.016027 0.374E-04 9265.7781
161 -209.562151 0.218E-03 0.579668 0.160E-02 0.016026 0.372E-04 9278.7538
162 -209.562146 0.217E-03 0.579622 0.159E-02 0.016025 0.369E-04 9301.3152
163 -209.562178 0.218E-03 0.579844 0.159E-02 0.016030 0.371E-04 9355.9886
164 -209.562200 0.217E-03 0.580030 0.159E-02 0.016032 0.369E-04 9363.1653
165 -209.562173 0.218E-03 0.579837 0.160E-02 0.016028 0.369E-04 9403.4770
166 -209.562169 0.217E-03 0.579718 0.159E-02 0.016030 0.367E-04 9413.2474
167 -209.562164 0.215E-03 0.579728 0.158E-02 0.016029 0.365E-04 9436.3304
168 -209.562165 0.214E-03 0.579635 0.158E-02 0.016032 0.365E-04 9462.5971
169 -209.562135 0.215E-03 0.579439 0.158E-02 0.016028 0.365E-04 9504.3843
170 -209.562171 0.216E-03 0.579631 0.158E-02 0.016034 0.368E-04 9558.4271
171 -209.562156 0.216E-03 0.579534 0.157E-02 0.016031 0.367E-04 9594.6675
172 -209.562138 0.212E-03 0.579335 0.153E-02 0.016031 0.367E-04 9646.3674
173 -209.562154 0.212E-03 0.579500 0.153E-02 0.016032 0.365E-04 9660.8700
174 -209.562136 0.211E-03 0.579270 0.154E-02 0.016032 0.363E-04 9704.2810
175 -209.562129 0.210E-03 0.579234 0.153E-02 0.016031 0.361E-04 9752.8609
176 -209.562117 0.209E-03 0.579115 0.153E-02 0.016030 0.359E-04 9778.6695
177 -209.562120 0.208E-03 0.579087 0.152E-02 0.016031 0.357E-04 9814.8498
178 -209.562090 0.209E-03 0.578905 0.152E-02 0.016026 0.358E-04 9820.6306
179 -209.562104 0.208E-03 0.578956 0.152E-02 0.016029 0.358E-04 9837.6719
180 -209.562105 0.207E-03 0.579007 0.151E-02 0.016028 0.356E-04 9849.7576
181 -209.562094 0.206E-03 0.578916 0.150E-02 0.016027 0.354E-04 9896.0686
182 -209.562083 0.205E-03 0.578841 0.150E-02 0.016025 0.352E-04 9937.1531
183 -209.562114 0.207E-03 0.579037 0.150E-02 0.016030 0.354E-04 9949.9948
184 -209.562116 0.205E-03 0.579060 0.149E-02 0.016030 0.352E-04 9966.3952
185 -209.562115 0.203E-03 0.579156 0.148E-02 0.016027 0.348E-04 9975.2464
186 -209.562114 0.202E-03 0.579157 0.147E-02 0.016027 0.346E-04 10008.5631
187 -209.562094 0.202E-03 0.579010 0.147E-02 0.016024 0.345E-04 10023.9956
188 -209.562109 0.202E-03 0.579126 0.147E-02 0.016026 0.344E-04 10053.0479
189 -209.562101 0.201E-03 0.579072 0.146E-02 0.016024 0.342E-04 10075.0847
190 -209.562101 0.200E-03 0.579113 0.146E-02 0.016024 0.341E-04 10108.8493
191 -209.562088 0.199E-03 0.579047 0.145E-02 0.016021 0.340E-04 10135.9202
192 -209.562087 0.198E-03 0.579064 0.144E-02 0.016021 0.338E-04 10161.4897
193 -209.562104 0.198E-03 0.579188 0.144E-02 0.016023 0.337E-04 10187.6030
194 -209.562101 0.197E-03 0.579125 0.144E-02 0.016024 0.336E-04 10238.7091
195 -209.562111 0.196E-03 0.579237 0.143E-02 0.016024 0.334E-04 10254.9104
196 -209.562084 0.197E-03 0.579039 0.144E-02 0.016020 0.335E-04 10278.9613
197 -209.562075 0.196E-03 0.578980 0.143E-02 0.016018 0.333E-04 10296.3058
198 -209.562093 0.196E-03 0.579067 0.143E-02 0.016022 0.333E-04 10329.2481
199 -209.562126 0.198E-03 0.579245 0.143E-02 0.016028 0.338E-04 10338.1175
200 -209.562142 0.193E-03 0.579449 0.141E-02 0.016027 0.330E-04 10345.7364
201 -209.562135 0.193E-03 0.579437 0.140E-02 0.016025 0.329E-04 10369.7787
202 -209.562184 0.198E-03 0.579778 0.143E-02 0.016033 0.335E-04 10388.2266
203 -209.562167 0.198E-03 0.579707 0.143E-02 0.016029 0.336E-04 10414.9460
204 -209.562154 0.197E-03 0.579677 0.142E-02 0.016025 0.336E-04 10428.3594
205 -209.562151 0.196E-03 0.579622 0.142E-02 0.016026 0.334E-04 10447.9675
206 -209.562145 0.195E-03 0.579618 0.141E-02 0.016024 0.333E-04 10462.6250
207 -209.562151 0.194E-03 0.579668 0.140E-02 0.016025 0.331E-04 10499.3452
208 -209.562135 0.194E-03 0.579578 0.140E-02 0.016022 0.331E-04 10514.4459
209 -209.562118 0.194E-03 0.579491 0.139E-02 0.016018 0.331E-04 10533.0404
210 -209.562117 0.193E-03 0.579538 0.139E-02 0.016017 0.330E-04 10550.7386
211 -209.562144 0.194E-03 0.579719 0.139E-02 0.016021 0.332E-04 10556.3424
212 -209.562154 0.192E-03 0.579873 0.137E-02 0.016020 0.329E-04 10571.6006
213 -209.562160 0.191E-03 0.579919 0.137E-02 0.016021 0.328E-04 10601.2278
214 -209.562163 0.190E-03 0.579954 0.136E-02 0.016021 0.326E-04 10623.8656
215 -209.562160 0.189E-03 0.579912 0.136E-02 0.016021 0.325E-04 10660.2671
216 -209.562156 0.189E-03 0.579891 0.135E-02 0.016020 0.323E-04 10686.0071
217 -209.562161 0.188E-03 0.579927 0.134E-02 0.016021 0.322E-04 10710.1268
218 -209.562132 0.189E-03 0.579695 0.136E-02 0.016017 0.323E-04 10737.7681
219 -209.562122 0.189E-03 0.579613 0.135E-02 0.016016 0.322E-04 10749.3115
220 -209.562143 0.189E-03 0.579756 0.136E-02 0.016019 0.322E-04 10765.8513
221 -209.562131 0.188E-03 0.579683 0.135E-02 0.016017 0.321E-04 10797.4325
222 -209.562133 0.188E-03 0.579740 0.135E-02 0.016016 0.320E-04 10821.0850
223 -209.562125 0.187E-03 0.579722 0.134E-02 0.016014 0.319E-04 10829.0912
224 -209.562129 0.186E-03 0.579758 0.134E-02 0.016014 0.317E-04 10857.2172
225 -209.562144 0.186E-03 0.579863 0.133E-02 0.016017 0.317E-04 10867.6472
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.601699264760096E-002
-------
.. >>>>> [ RES MEM : 9.416893 GB ] [ VIRT MEM : 21.385284 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17685.053490 s ] [ CPU TIME: 2233540.580649 s ] <<<<< ..
* Number of generators 5242873
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 9.494877 GB ] [ VIRT MEM : 21.471230 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17685.175160 s ] [ CPU TIME: 2233540.702176 s ] <<<<< ..
* Number of selectors 5242873
* pt2_n_tasks_max 525
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8743509931540908
Summary at N_det = 5242880
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -209.46868865
# PT2 -0.09345540 0.00018589
# rPT2 -0.09198212 0.00018296
#
# E+PT2 -209.56214405 0.00018589
# E+rPT2 -209.56067077 0.00018296
# ============ =============================
N_det = 5242880
N_states = 1
* State 1
< S^2 > = 4.079045095171347E-003
E = -209.468688650881
Variance = 0.579863075905166 +/- 1.333645935009395E-003
PT norm = 0.126558257919430 +/- 1.253277488049537E-004
PT2 = -9.345539594171035E-002 +/- 1.858901018735316E-004
rPT2 = -9.198211901769320E-002 +/- 1.829596386858919E-004
E+PT2 = -209.562144046823 +/- 1.858901018735316E-004
E+rPT2 = -209.560670769899 +/- 1.829596386858919E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.275575866652
Ven = -810.164127298638
Vee = 230.205870058336
Vecp = 0.000000000000000E+000
T = 209.213992722769
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0973 -209.59018966
-0.1023 -209.59023132
-0.1069 -209.59230909
-0.1130 -209.59268688
-0.1303 -209.58743119
-0.1698 -209.58262179
-0.2236 -209.58137426
=========== ===================
* Number of unique alpha determinants 477625
* Number of unique beta determinants 477131
.. >>>>> [ RES MEM : 7.196152 GB ] [ VIRT MEM : 20.195160 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17774.228443 s ] [ CPU TIME: 2243585.844333 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) 17.19466567784548
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -209.4686886509 0.004079 0.162E-02
1 -209.4763847772 0.004639 0.170E-03
2 -209.4765290952 0.004710 0.616E-05
3 -209.4765500745 0.004824 0.852E-06
4 -209.4765522551 0.004845 0.121E-06
5 -209.4765525636 0.004843 0.159E-07
6 -209.4765526101 0.004839 0.279E-08
7 -209.4765526171 0.004837 0.383E-09
8 -209.4765526183 0.004837 0.625E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 17.099369 GB ] [ VIRT MEM : 34.166134 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18444.605550 s ] [ CPU TIME: 2321827.666503 s ] <<<<< ..
.. >>>>> [ RES MEM : 7.021187 GB ] [ VIRT MEM : 19.986427 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18445.463046 s ] [ CPU TIME: 2321836.417707 s ] <<<<< ..
* Energy of state 1 -209.4765526183096
* S^2 of state 1 0.4836799217731173E-02
* Saved determinants 10485760
.. >>>>> [ RES MEM : 7.012890 GB ] [ VIRT MEM : 19.986427 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18501.368617 s ] [ CPU TIME: 2322432.064198 s ] <<<<< ..
* Number of generators 10485747
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 6.783546 GB ] [ VIRT MEM : 18.946800 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18504.692236 s ] [ CPU TIME: 2322654.890710 s ] <<<<< ..
* Number of selectors 10485747
* pt2_n_tasks_max 638
* PT2 Energy denominator -209.4765526183096
.. >>>>> [ RES MEM : 7.736183 GB ] [ VIRT MEM : 19.931194 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18509.499239 s ] [ CPU TIME: 2323170.995322 s ] <<<<< ..
* Number of generators 10485747
* Number of comb teeth 100
.. >>>>> [ RES MEM : 7.675041 GB ] [ VIRT MEM : 19.866730 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18509.777887 s ] [ CPU TIME: 2323171.273787 s ] <<<<< ..
* Number of selectors 10485747
* pt2_n_tasks_max 638
* Number of tasks 12062156
* Number of fragmented tasks 36132
* Number of threads for PT2 128
* Memory (Gb) 37.05312050390989
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -209.565969 0.437E-02 0.568543 0.265E-01 0.014922 0.813E-03 315.4744
4 -209.565447 0.298E-02 0.565348 0.180E-01 0.014832 0.553E-03 396.2977
5 -209.565826 0.229E-02 0.566506 0.137E-01 0.014915 0.427E-03 400.3337
6 -209.565486 0.187E-02 0.564275 0.113E-01 0.014850 0.351E-03 462.0941
7 -209.565411 0.156E-02 0.564753 0.940E-02 0.014813 0.293E-03 481.4216
8 -209.564947 0.143E-02 0.562039 0.859E-02 0.014728 0.267E-03 521.8925
9 -209.564336 0.140E-02 0.556991 0.917E-02 0.014658 0.245E-03 568.5232
10 -209.564651 0.129E-02 0.557904 0.822E-02 0.014745 0.236E-03 590.6886
11 -209.564693 0.116E-02 0.559134 0.744E-02 0.014733 0.211E-03 602.3320
12 -209.564447 0.108E-02 0.556849 0.717E-02 0.014716 0.193E-03 636.9698
13 -209.564162 0.104E-02 0.555555 0.671E-02 0.014662 0.185E-03 657.6769
14 -209.563741 0.105E-02 0.552046 0.716E-02 0.014615 0.178E-03 700.9651
15 -209.563598 0.982E-03 0.551619 0.666E-02 0.014578 0.170E-03 727.3346
16 -209.563335 0.956E-03 0.549763 0.650E-02 0.014542 0.163E-03 736.3005
17 -209.563240 0.902E-03 0.548610 0.621E-02 0.014537 0.153E-03 738.1442
18 -209.563178 0.852E-03 0.548509 0.585E-02 0.014521 0.145E-03 770.7452
19 -209.563396 0.835E-03 0.549973 0.573E-02 0.014560 0.143E-03 814.4288
20 -209.563892 0.936E-03 0.552978 0.620E-02 0.014651 0.163E-03 847.2744
22 -209.563727 0.859E-03 0.551791 0.569E-02 0.014630 0.150E-03 862.1078
23 -209.563769 0.821E-03 0.551909 0.543E-02 0.014640 0.143E-03 882.7034
24 -209.563681 0.791E-03 0.551533 0.521E-02 0.014621 0.138E-03 911.9772
25 -209.563677 0.758E-03 0.551134 0.501E-02 0.014628 0.133E-03 936.2268
27 -209.563749 0.736E-03 0.551573 0.490E-02 0.014638 0.127E-03 964.7388
28 -209.563900 0.725E-03 0.552872 0.490E-02 0.014652 0.123E-03 995.4111
29 -209.563699 0.728E-03 0.551483 0.493E-02 0.014621 0.122E-03 1013.6738
30 -209.563586 0.713E-03 0.550785 0.481E-02 0.014603 0.120E-03 1045.1921
31 -209.563468 0.699E-03 0.550622 0.466E-02 0.014572 0.120E-03 1057.7855
32 -209.563468 0.677E-03 0.550476 0.451E-02 0.014576 0.116E-03 1087.9229
33 -209.563550 0.661E-03 0.551022 0.440E-02 0.014589 0.113E-03 1098.0636
34 -209.563640 0.650E-03 0.552049 0.441E-02 0.014590 0.110E-03 1126.0010
35 -209.563637 0.631E-03 0.551655 0.430E-02 0.014598 0.107E-03 1139.5320
36 -209.563702 0.616E-03 0.552232 0.422E-02 0.014604 0.104E-03 1166.6441
37 -209.563599 0.608E-03 0.551354 0.420E-02 0.014592 0.102E-03 1186.1369
38 -209.563468 0.606E-03 0.550641 0.415E-02 0.014567 0.102E-03 1197.0970
39 -209.563467 0.590E-03 0.550569 0.404E-02 0.014568 0.998E-04 1213.1441
40 -209.563589 0.588E-03 0.551523 0.405E-02 0.014583 0.984E-04 1232.4988
41 -209.563472 0.586E-03 0.550748 0.402E-02 0.014564 0.980E-04 1249.4212
42 -209.563572 0.581E-03 0.551273 0.396E-02 0.014583 0.974E-04 1273.9336
43 -209.563657 0.573E-03 0.551501 0.387E-02 0.014603 0.972E-04 1299.6102
44 -209.563804 0.579E-03 0.552286 0.387E-02 0.014632 0.993E-04 1307.6072
45 -209.563717 0.575E-03 0.551610 0.386E-02 0.014621 0.979E-04 1337.1163
47 -209.563573 0.560E-03 0.550853 0.375E-02 0.014596 0.952E-04 1361.8466
48 -209.563660 0.555E-03 0.551378 0.370E-02 0.014611 0.947E-04 1373.4109
49 -209.563709 0.546E-03 0.551666 0.363E-02 0.014619 0.930E-04 1387.3890
50 -209.563702 0.534E-03 0.551825 0.356E-02 0.014614 0.913E-04 1405.1943
51 -209.563672 0.525E-03 0.551682 0.349E-02 0.014608 0.897E-04 1414.8618
52 -209.563689 0.515E-03 0.551995 0.344E-02 0.014606 0.880E-04 1436.6627
53 -209.563669 0.505E-03 0.552002 0.338E-02 0.014600 0.865E-04 1442.6443
54 -209.563670 0.495E-03 0.552507 0.332E-02 0.014589 0.854E-04 1465.0594
55 -209.563706 0.487E-03 0.552821 0.327E-02 0.014593 0.839E-04 1474.0426
56 -209.563666 0.480E-03 0.552407 0.324E-02 0.014590 0.825E-04 1492.9245
58 -209.563679 0.463E-03 0.552670 0.313E-02 0.014588 0.796E-04 1501.1842
59 -209.563588 0.464E-03 0.551970 0.316E-02 0.014575 0.793E-04 1504.9261
60 -209.563635 0.459E-03 0.552089 0.311E-02 0.014588 0.790E-04 1516.7568
61 -209.563608 0.452E-03 0.552121 0.306E-02 0.014579 0.783E-04 1526.8178
62 -209.563558 0.447E-03 0.551684 0.304E-02 0.014574 0.772E-04 1538.7585
63 -209.563615 0.443E-03 0.552266 0.300E-02 0.014578 0.764E-04 1555.2562
64 -209.563505 0.450E-03 0.551397 0.308E-02 0.014563 0.767E-04 1562.8016
65 -209.563503 0.443E-03 0.551514 0.304E-02 0.014561 0.756E-04 1571.1658
67 -209.563504 0.434E-03 0.551469 0.299E-02 0.014562 0.735E-04 1581.2059
68 -209.563456 0.430E-03 0.551191 0.296E-02 0.014553 0.730E-04 1585.2513
69 -209.563471 0.424E-03 0.551383 0.292E-02 0.014554 0.719E-04 1601.7955
70 -209.563485 0.418E-03 0.551489 0.288E-02 0.014556 0.709E-04 1613.4740
71 -209.563445 0.414E-03 0.551250 0.285E-02 0.014548 0.703E-04 1640.0128
73 -209.563379 0.410E-03 0.550865 0.282E-02 0.014535 0.696E-04 1643.8975
74 -209.563360 0.405E-03 0.550704 0.279E-02 0.014532 0.688E-04 1674.3582
75 -209.563356 0.399E-03 0.550719 0.275E-02 0.014530 0.678E-04 1680.9949
77 -209.563388 0.389E-03 0.550948 0.267E-02 0.014536 0.661E-04 1713.5105
78 -209.563365 0.385E-03 0.550794 0.264E-02 0.014532 0.653E-04 1721.8589
80 -209.563387 0.376E-03 0.550890 0.259E-02 0.014536 0.638E-04 1741.5362
81 -209.563376 0.372E-03 0.551042 0.256E-02 0.014530 0.633E-04 1751.8800
82 -209.563412 0.369E-03 0.551383 0.256E-02 0.014532 0.626E-04 1762.2902
83 -209.563515 0.379E-03 0.552180 0.265E-02 0.014545 0.631E-04 1768.8174
84 -209.563535 0.375E-03 0.552231 0.262E-02 0.014549 0.628E-04 1778.2713
85 -209.563594 0.375E-03 0.552443 0.260E-02 0.014563 0.636E-04 1790.8748
86 -209.563544 0.374E-03 0.552107 0.259E-02 0.014555 0.633E-04 1817.8000
87 -209.563569 0.371E-03 0.552241 0.256E-02 0.014560 0.628E-04 1823.6775
88 -209.563648 0.375E-03 0.552844 0.260E-02 0.014573 0.633E-04 1834.1571
91 -209.563617 0.363E-03 0.552407 0.253E-02 0.014573 0.612E-04 1852.4480
92 -209.563584 0.361E-03 0.552108 0.252E-02 0.014570 0.606E-04 1861.8508
93 -209.563556 0.358E-03 0.551895 0.250E-02 0.014567 0.601E-04 1885.9505
96 -209.563532 0.347E-03 0.551731 0.243E-02 0.014562 0.583E-04 1896.7484
97 -209.563545 0.343E-03 0.551881 0.240E-02 0.014562 0.574E-04 1909.9582
98 -209.563543 0.340E-03 0.551937 0.238E-02 0.014560 0.569E-04 1924.2456
100 -209.563587 0.335E-03 0.552077 0.233E-02 0.014570 0.566E-04 1933.7767
101 -209.563618 0.333E-03 0.552479 0.235E-02 0.014571 0.561E-04 1937.6355
103 -209.563694 0.334E-03 0.553064 0.235E-02 0.014582 0.560E-04 1948.8458
104 -209.563652 0.333E-03 0.552797 0.234E-02 0.014575 0.559E-04 1980.1253
106 -209.563663 0.327E-03 0.552796 0.230E-02 0.014578 0.549E-04 1983.9989
107 -209.563689 0.325E-03 0.553017 0.229E-02 0.014581 0.545E-04 1985.2022
108 -209.563682 0.322E-03 0.552896 0.227E-02 0.014581 0.540E-04 1994.9018
110 -209.563662 0.316E-03 0.552752 0.223E-02 0.014578 0.531E-04 2010.9455
111 -209.563647 0.313E-03 0.552660 0.221E-02 0.014576 0.525E-04 2016.8754
112 -209.563623 0.311E-03 0.552492 0.220E-02 0.014572 0.521E-04 2019.5179
113 -209.563637 0.309E-03 0.552567 0.218E-02 0.014575 0.517E-04 2030.9255
114 -209.563686 0.310E-03 0.552927 0.219E-02 0.014582 0.518E-04 2040.6182
115 -209.563698 0.307E-03 0.552984 0.217E-02 0.014584 0.514E-04 2055.2670
116 -209.563782 0.316E-03 0.553516 0.222E-02 0.014598 0.528E-04 2057.4693
117 -209.563799 0.314E-03 0.553649 0.220E-02 0.014600 0.524E-04 2080.0190
120 -209.563794 0.308E-03 0.553476 0.217E-02 0.014601 0.512E-04 2088.9521
121 -209.563784 0.305E-03 0.553400 0.216E-02 0.014599 0.508E-04 2090.4604
122 -209.563770 0.303E-03 0.553341 0.214E-02 0.014596 0.505E-04 2099.4820
123 -209.563741 0.302E-03 0.553124 0.213E-02 0.014592 0.502E-04 2113.4830
124 -209.563741 0.300E-03 0.553131 0.211E-02 0.014591 0.498E-04 2141.4548
125 -209.563735 0.297E-03 0.553017 0.210E-02 0.014593 0.494E-04 2148.1383
126 -209.563748 0.295E-03 0.553115 0.209E-02 0.014594 0.491E-04 2172.5244
128 -209.563688 0.295E-03 0.552648 0.208E-02 0.014586 0.488E-04 2191.8585
131 -209.563675 0.288E-03 0.552436 0.204E-02 0.014586 0.478E-04 2206.1075
132 -209.563672 0.286E-03 0.552327 0.202E-02 0.014588 0.475E-04 2209.0592
134 -209.563691 0.283E-03 0.552517 0.200E-02 0.014590 0.469E-04 2231.7026
136 -209.563711 0.281E-03 0.552780 0.199E-02 0.014591 0.467E-04 2237.6868
137 -209.563735 0.280E-03 0.552960 0.198E-02 0.014595 0.465E-04 2249.9763
138 -209.563722 0.278E-03 0.552867 0.197E-02 0.014593 0.462E-04 2276.2599
142 -209.563748 0.280E-03 0.552866 0.196E-02 0.014600 0.464E-04 2292.4378
143 -209.563765 0.279E-03 0.553012 0.196E-02 0.014602 0.461E-04 2308.9661
146 -209.563729 0.274E-03 0.552922 0.192E-02 0.014593 0.455E-04 2330.5777
148 -209.563757 0.272E-03 0.553110 0.190E-02 0.014599 0.451E-04 2341.0884
149 -209.563756 0.270E-03 0.553074 0.189E-02 0.014599 0.448E-04 2365.8562
150 -209.563759 0.268E-03 0.553154 0.188E-02 0.014599 0.445E-04 2372.4061
152 -209.563740 0.266E-03 0.553149 0.187E-02 0.014593 0.441E-04 2376.6328
153 -209.563715 0.265E-03 0.552939 0.187E-02 0.014590 0.439E-04 2387.4976
154 -209.563731 0.261E-03 0.553011 0.182E-02 0.014594 0.436E-04 2398.9813
155 -209.563727 0.259E-03 0.552953 0.181E-02 0.014594 0.433E-04 2408.7472
156 -209.563740 0.258E-03 0.553042 0.180E-02 0.014596 0.430E-04 2418.7372
157 -209.563704 0.259E-03 0.552741 0.182E-02 0.014591 0.430E-04 2427.5371
158 -209.563672 0.259E-03 0.552488 0.182E-02 0.014587 0.429E-04 2435.8220
159 -209.563706 0.260E-03 0.552762 0.183E-02 0.014592 0.430E-04 2444.1066
160 -209.563700 0.258E-03 0.552721 0.182E-02 0.014591 0.427E-04 2453.8053
161 -209.563688 0.257E-03 0.552584 0.182E-02 0.014590 0.425E-04 2455.0595
162 -209.563667 0.256E-03 0.552444 0.181E-02 0.014587 0.423E-04 2467.7560
163 -209.563676 0.255E-03 0.552520 0.180E-02 0.014588 0.420E-04 2476.1454
165 -209.563683 0.257E-03 0.552547 0.182E-02 0.014589 0.424E-04 2487.4689
167 -209.563684 0.257E-03 0.552659 0.182E-02 0.014588 0.423E-04 2498.8322
168 -209.563688 0.256E-03 0.552718 0.181E-02 0.014588 0.420E-04 2505.1016
169 -209.563708 0.255E-03 0.552830 0.180E-02 0.014591 0.420E-04 2518.1842
170 -209.563714 0.254E-03 0.552852 0.179E-02 0.014593 0.417E-04 2531.6471
171 -209.563702 0.253E-03 0.552710 0.178E-02 0.014592 0.415E-04 2537.8374
172 -209.563712 0.251E-03 0.552782 0.177E-02 0.014594 0.413E-04 2556.1812
174 -209.563702 0.249E-03 0.552678 0.176E-02 0.014593 0.410E-04 2568.7442
175 -209.563733 0.250E-03 0.552936 0.177E-02 0.014597 0.410E-04 2578.1757
176 -209.563750 0.249E-03 0.553087 0.177E-02 0.014599 0.408E-04 2584.1692
177 -209.563771 0.249E-03 0.553236 0.176E-02 0.014602 0.407E-04 2602.3099
179 -209.563775 0.247E-03 0.553260 0.175E-02 0.014603 0.406E-04 2619.1544
182 -209.563845 0.253E-03 0.553561 0.176E-02 0.014618 0.421E-04 2636.8454
184 -209.563878 0.251E-03 0.553862 0.175E-02 0.014621 0.417E-04 2644.2158
187 -209.563848 0.247E-03 0.553686 0.173E-02 0.014616 0.412E-04 2648.1733
188 -209.563875 0.248E-03 0.553825 0.173E-02 0.014620 0.413E-04 2659.7574
189 -209.563889 0.247E-03 0.553881 0.172E-02 0.014624 0.412E-04 2674.2014
191 -209.563880 0.244E-03 0.553901 0.170E-02 0.014620 0.409E-04 2677.2632
192 -209.563900 0.244E-03 0.553981 0.169E-02 0.014625 0.409E-04 2703.0945
195 -209.563947 0.241E-03 0.554238 0.167E-02 0.014634 0.404E-04 2712.0125
196 -209.563959 0.240E-03 0.554318 0.166E-02 0.014635 0.402E-04 2714.9681
197 -209.563950 0.239E-03 0.554252 0.165E-02 0.014634 0.400E-04 2723.5889
198 -209.563976 0.239E-03 0.554366 0.165E-02 0.014640 0.402E-04 2752.0799
202 -209.563983 0.235E-03 0.554371 0.163E-02 0.014642 0.395E-04 2761.4447
203 -209.564008 0.235E-03 0.554457 0.162E-02 0.014647 0.397E-04 2767.6654
207 -209.563960 0.234E-03 0.554036 0.162E-02 0.014642 0.392E-04 2777.8779
208 -209.563964 0.232E-03 0.554063 0.161E-02 0.014643 0.391E-04 2787.8096
209 -209.563965 0.231E-03 0.554094 0.160E-02 0.014642 0.389E-04 2795.0574
210 -209.563975 0.230E-03 0.554155 0.159E-02 0.014644 0.387E-04 2802.7733
214 -209.563960 0.234E-03 0.554036 0.163E-02 0.014643 0.389E-04 2808.5078
215 -209.563960 0.233E-03 0.554025 0.162E-02 0.014643 0.388E-04 2815.9859
216 -209.563968 0.232E-03 0.554053 0.161E-02 0.014644 0.386E-04 2827.9287
217 -209.563967 0.231E-03 0.554052 0.160E-02 0.014644 0.384E-04 2830.9088
218 -209.563988 0.230E-03 0.554150 0.160E-02 0.014648 0.384E-04 2839.7105
219 -209.563984 0.229E-03 0.554138 0.159E-02 0.014647 0.383E-04 2840.7510
220 -209.563986 0.228E-03 0.554116 0.158E-02 0.014649 0.381E-04 2849.1722
221 -209.563996 0.228E-03 0.554180 0.158E-02 0.014650 0.380E-04 2857.1056
222 -209.564007 0.227E-03 0.554260 0.157E-02 0.014652 0.379E-04 2861.8327
223 -209.564005 0.226E-03 0.554240 0.157E-02 0.014651 0.377E-04 2865.7607
224 -209.564002 0.225E-03 0.554188 0.156E-02 0.014652 0.375E-04 2876.7884
226 -209.563996 0.224E-03 0.554059 0.156E-02 0.014654 0.373E-04 2884.8544
228 -209.564013 0.222E-03 0.554176 0.155E-02 0.014657 0.371E-04 2904.3359
231 -209.564003 0.220E-03 0.554172 0.153E-02 0.014654 0.367E-04 2914.4033
232 -209.563996 0.219E-03 0.554126 0.152E-02 0.014653 0.366E-04 2922.8378
234 -209.563985 0.217E-03 0.554050 0.151E-02 0.014651 0.363E-04 2934.4101
235 -209.563972 0.217E-03 0.553987 0.150E-02 0.014648 0.362E-04 2946.9002
241 -209.563956 0.213E-03 0.553820 0.148E-02 0.014647 0.355E-04 2951.0777
242 -209.563909 0.214E-03 0.553544 0.149E-02 0.014638 0.356E-04 2960.9851
244 -209.563920 0.213E-03 0.553551 0.148E-02 0.014642 0.355E-04 2965.6139
245 -209.563908 0.212E-03 0.553485 0.148E-02 0.014639 0.354E-04 2969.0266
247 -209.563874 0.212E-03 0.553234 0.148E-02 0.014635 0.353E-04 2983.9755
248 -209.563874 0.211E-03 0.553197 0.147E-02 0.014635 0.351E-04 2990.4114
249 -209.563887 0.211E-03 0.553260 0.147E-02 0.014638 0.351E-04 3012.7008
250 -209.563885 0.210E-03 0.553229 0.146E-02 0.014638 0.350E-04 3024.2296
254 -209.563882 0.208E-03 0.553191 0.145E-02 0.014638 0.347E-04 3030.9531
257 -209.563913 0.209E-03 0.553397 0.145E-02 0.014643 0.348E-04 3054.1771
262 -209.563914 0.206E-03 0.553455 0.143E-02 0.014641 0.342E-04 3058.2801
263 -209.563921 0.205E-03 0.553475 0.143E-02 0.014643 0.341E-04 3064.4388
264 -209.563918 0.205E-03 0.553433 0.142E-02 0.014643 0.340E-04 3067.1926
265 -209.563921 0.204E-03 0.553449 0.142E-02 0.014643 0.338E-04 3075.5325
266 -209.563925 0.203E-03 0.553465 0.141E-02 0.014644 0.337E-04 3079.2001
267 -209.563918 0.203E-03 0.553403 0.141E-02 0.014643 0.336E-04 3085.2825
268 -209.563904 0.202E-03 0.553323 0.140E-02 0.014640 0.336E-04 3090.1823
269 -209.563910 0.202E-03 0.553374 0.140E-02 0.014641 0.335E-04 3095.5213
270 -209.563889 0.202E-03 0.553230 0.140E-02 0.014638 0.335E-04 3110.0850
272 -209.563874 0.201E-03 0.553128 0.140E-02 0.014635 0.334E-04 3137.3826
277 -209.563878 0.199E-03 0.553193 0.138E-02 0.014634 0.330E-04 3140.4937
279 -209.563839 0.200E-03 0.552805 0.139E-02 0.014631 0.330E-04 3153.9938
280 -209.563831 0.199E-03 0.552742 0.138E-02 0.014630 0.329E-04 3155.8375
282 -209.563834 0.198E-03 0.552847 0.138E-02 0.014629 0.327E-04 3166.5205
284 -209.563834 0.197E-03 0.552910 0.137E-02 0.014628 0.325E-04 3174.2948
287 -209.563818 0.195E-03 0.552775 0.135E-02 0.014626 0.322E-04 3178.6538
288 -209.563829 0.194E-03 0.552859 0.135E-02 0.014627 0.321E-04 3197.8154
289 -209.563821 0.194E-03 0.552830 0.135E-02 0.014625 0.320E-04 3204.4176
292 -209.563843 0.196E-03 0.553013 0.137E-02 0.014628 0.323E-04 3206.7363
294 -209.563847 0.195E-03 0.553094 0.137E-02 0.014628 0.321E-04 3222.0577
295 -209.563877 0.197E-03 0.553279 0.137E-02 0.014633 0.324E-04 3234.2794
297 -209.563891 0.199E-03 0.553411 0.139E-02 0.014635 0.326E-04 3240.7223
299 -209.563876 0.198E-03 0.553276 0.138E-02 0.014633 0.325E-04 3248.5259
301 -209.563907 0.198E-03 0.553447 0.137E-02 0.014639 0.325E-04 3253.4565
305 -209.563927 0.196E-03 0.553643 0.137E-02 0.014641 0.322E-04 3271.2019
306 -209.563931 0.196E-03 0.553668 0.136E-02 0.014642 0.321E-04 3273.8923
308 -209.563943 0.196E-03 0.553716 0.136E-02 0.014645 0.322E-04 3275.2443
309 -209.563954 0.195E-03 0.553768 0.135E-02 0.014647 0.321E-04 3276.2534
310 -209.563963 0.195E-03 0.553819 0.135E-02 0.014648 0.321E-04 3287.5425
311 -209.563973 0.194E-03 0.553874 0.135E-02 0.014650 0.320E-04 3293.8484
312 -209.563955 0.195E-03 0.553739 0.135E-02 0.014648 0.320E-04 3307.9660
316 -209.563947 0.193E-03 0.553776 0.134E-02 0.014644 0.318E-04 3313.9422
317 -209.563937 0.192E-03 0.553735 0.133E-02 0.014642 0.318E-04 3318.7426
318 -209.563941 0.192E-03 0.553762 0.133E-02 0.014642 0.317E-04 3320.3447
319 -209.563932 0.192E-03 0.553687 0.133E-02 0.014641 0.316E-04 3326.1993
320 -209.563941 0.191E-03 0.553730 0.132E-02 0.014643 0.315E-04 3335.9499
322 -209.563932 0.191E-03 0.553727 0.133E-02 0.014640 0.314E-04 3344.8886
324 -209.563923 0.190E-03 0.553700 0.132E-02 0.014638 0.313E-04 3359.6061
328 -209.563948 0.189E-03 0.553894 0.131E-02 0.014642 0.311E-04 3367.8624
329 -209.563950 0.188E-03 0.553901 0.131E-02 0.014643 0.310E-04 3374.9869
332 -209.563925 0.188E-03 0.553703 0.130E-02 0.014639 0.309E-04 3376.4087
333 -209.563916 0.187E-03 0.553660 0.130E-02 0.014637 0.309E-04 3378.7952
335 -209.563892 0.187E-03 0.553506 0.130E-02 0.014634 0.308E-04 3381.3646
336 -209.563880 0.187E-03 0.553418 0.130E-02 0.014632 0.308E-04 3394.0646
337 -209.563910 0.188E-03 0.553614 0.130E-02 0.014636 0.309E-04 3410.0736
344 -209.563913 0.184E-03 0.553698 0.128E-02 0.014636 0.304E-04 3411.1639
346 -209.563909 0.183E-03 0.553630 0.127E-02 0.014636 0.302E-04 3438.8671
350 -209.563952 0.183E-03 0.553891 0.127E-02 0.014643 0.304E-04 3450.7267
353 -209.563953 0.183E-03 0.553913 0.127E-02 0.014644 0.304E-04 3455.4930
354 -209.563952 0.183E-03 0.553889 0.126E-02 0.014644 0.303E-04 3469.6027
358 -209.563963 0.180E-03 0.553881 0.124E-02 0.014648 0.299E-04 3472.1394
360 -209.563970 0.180E-03 0.553879 0.124E-02 0.014650 0.300E-04 3473.3989
361 -209.563965 0.180E-03 0.553832 0.124E-02 0.014650 0.299E-04 3486.8523
362 -209.563982 0.180E-03 0.553925 0.124E-02 0.014653 0.300E-04 3488.1009
364 -209.564000 0.180E-03 0.554060 0.124E-02 0.014656 0.299E-04 3493.4949
365 -209.563999 0.179E-03 0.554101 0.123E-02 0.014655 0.299E-04 3495.5318
367 -209.563984 0.179E-03 0.553985 0.123E-02 0.014653 0.298E-04 3524.2601
368 -209.563994 0.178E-03 0.554035 0.123E-02 0.014654 0.297E-04 3525.5618
372 -209.563974 0.177E-03 0.553932 0.122E-02 0.014651 0.296E-04 3527.6163
373 -209.563961 0.177E-03 0.553843 0.122E-02 0.014649 0.296E-04 3528.6456
374 -209.563962 0.177E-03 0.553875 0.121E-02 0.014648 0.295E-04 3533.2695
375 -209.563955 0.176E-03 0.553859 0.121E-02 0.014647 0.295E-04 3535.3833
377 -209.563958 0.176E-03 0.553893 0.121E-02 0.014647 0.293E-04 3543.1532
378 -209.563957 0.175E-03 0.553874 0.120E-02 0.014647 0.292E-04 3562.0820
380 -209.563951 0.174E-03 0.553851 0.120E-02 0.014645 0.291E-04 3573.1588
381 -209.563949 0.174E-03 0.553845 0.119E-02 0.014645 0.290E-04 3593.6922
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.464867267711274E-002
-------
.. >>>>> [ RES MEM : 9.908836 GB ] [ VIRT MEM : 21.873814 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22141.112023 s ] [ CPU TIME: 2733825.128108 s ] <<<<< ..
* Number of generators 10485747
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 9.532146 GB ] [ VIRT MEM : 21.484032 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22141.414864 s ] [ CPU TIME: 2733825.430058 s ] <<<<< ..
* Number of selectors 10485747
* pt2_n_tasks_max 638
Using 1/c_max^2 weight in selection
# Total weight 1.000000
Summary at N_det = 10485760
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -209.47655262
# PT2 -0.08742877 0.00017157
# rPT2 -0.08616654 0.00016909
#
# E+PT2 -209.56398139 0.00017157
# E+rPT2 -209.56271916 0.00016909
# ============ =============================
N_det = 10485760
N_states = 1
* State 1
< S^2 > = 4.836799217731173E-003
E = -209.476552618310
Variance = 0.554082445305918 +/- 1.176344008053085E-003
PT norm = 0.121031701124593 +/- 1.187050723604318E-004
PT2 = -8.742876975055591E-002 +/- 1.715667251839351E-004
rPT2 = -8.616654424814686E-002 +/- 1.690897842809597E-004
E+PT2 = -209.563981388060 +/- 1.715667251839351E-004
E+rPT2 = -209.562719162558 +/- 1.690897842809597E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.275575866652
Ven = -810.176790068335
Vee = 230.191120870772
Vecp = 0.000000000000000E+000
T = 209.233540712601
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0920 -209.59306920
-0.0973 -209.59176930
-0.1023 -209.59124515
-0.1069 -209.59221941
-0.1130 -209.59249566
-0.1303 -209.58850414
-0.1698 -209.58368902
=========== ===================
Wall time: 6:09:14
Reference in New Issue Copy Permalink