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Added outputs in output
2021-06-21 14:01:29 +02:00
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Warning:
Two-electron integrals were not saved to disk in a previous run.
If the 4-index transformation takes time, you may consider
killing this job and running
qp_run four_idx_transform benzene
as a single-node job before re-submitting the current job.
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Date: 17/05/2021 23:47:02
===============
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 : benzene
Task server running : tcp://10.131.10.212:41279
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.012867 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.000288 s ] [ CPU TIME: 0.032331 s ] <<<<< ..
* mo_num 114
MO map initialized: 21487290
.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.016537 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.055457 s ] [ CPU TIME: 0.423268 s ] <<<<< ..
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.016636 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.060156 s ] [ CPU TIME: 1.020596 s ] <<<<< ..
* N_int 2
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.016636 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.193648 s ] [ CPU TIME: 17.974732 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.016636 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.216845 s ] [ CPU TIME: 20.920937 s ] <<<<< ..
AO map initialized : 26357430
Providing the AO integrals
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.016953 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.226950 s ] [ CPU TIME: 22.196659 s ] <<<<< ..
.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.016953 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.237886 s ] [ CPU TIME: 23.585602 s ] <<<<< ..
.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.016953 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.242078 s ] [ CPU TIME: 24.118401 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.017071 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.309738 s ] [ CPU TIME: 32.656190 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.017117 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.332010 s ] [ CPU TIME: 35.456461 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.017139 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.354152 s ] [ CPU TIME: 38.194417 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.017139 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.355829 s ] [ CPU TIME: 38.408192 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.017338 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.368862 s ] [ CPU TIME: 40.054528 s ] <<<<< ..
.. >>>>> [ IO READ: is_periodic ] <<<<< ..
.. >>>>> [ RES MEM : 0.019817 GB ] [ VIRT MEM : 8.769894 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.478724 s ] [ CPU TIME: 49.787334 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.020039 GB ] [ VIRT MEM : 8.769894 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.481321 s ] [ CPU TIME: 50.118983 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.020081 GB ] [ VIRT MEM : 8.769894 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.517772 s ] [ CPU TIME: 54.750820 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.020092 GB ] [ VIRT MEM : 8.769894 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.626926 s ] [ CPU TIME: 68.613074 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.020107 GB ] [ VIRT MEM : 8.769894 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.714738 s ] [ CPU TIME: 79.766282 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 1.392503 0.000000
C 6.000000 -1.205943 0.696252 0.000000
C 6.000000 -1.205943 -0.696252 0.000000
C 6.000000 0.000000 -1.392503 0.000000
C 6.000000 1.205943 -0.696252 0.000000
C 6.000000 1.205943 0.696252 0.000000
H 1.000000 -2.141717 1.236521 0.000000
H 1.000000 -2.141717 -1.236521 0.000000
H 1.000000 0.000000 -2.473042 0.000000
H 1.000000 2.141717 -1.236521 0.000000
H 1.000000 2.141717 1.236521 0.000000
H 1.000000 0.000000 2.473042 0.000000
================ ============ ============ ============ ============
Minimal interatomic distance found: 1.0805 Angstrom
Sorting the map
AO integrals provided:
Size of AO map : 162.047611236572 MB
Number of AO integrals : 13766439
cpu time : 498.926740000000 s
wall time : 4.45066094398499 s ( x 112.101718436740 )
AO -> MO integrals transformation
---------------------------------
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.202328 GB ] [ VIRT MEM : 9.000156 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.669293 s ] [ CPU TIME: 519.903880 s ] <<<<< ..
Read mo_coef
Buffers : 51.06487 MB / core
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 1.533348 GB ] [ VIRT MEM : 14.023159 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.008087 s ] [ CPU TIME: 537.777960 s ] <<<<< ..
.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 1.533348 GB ] [ VIRT MEM : 14.023159 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.008978 s ] [ CPU TIME: 537.895235 s ] <<<<< ..
7.500000 % in 2.79083514213562 s 153.751041412354 MB
Molecular integrals provided:
Size of MO map 175.349361419678 MB
Number of MO integrals: 11325749
cpu time : 419.980860000000 s
wall time : 4.21264100074768 s ( x 99.6953834721401 )
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 0.557922 GB ] [ VIRT MEM : 9.466660 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.888578 s ] [ CPU TIME: 940.886522 s ] <<<<< ..
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.557922 GB ] [ VIRT MEM : 9.466660 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.903976 s ] [ CPU TIME: 942.842787 s ] <<<<< ..
* mo_label Natural
* Number of determinants 1
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.557922 GB ] [ VIRT MEM : 9.466660 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.919914 s ] [ CPU TIME: 944.867631 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.557922 GB ] [ VIRT MEM : 9.466660 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.931893 s ] [ CPU TIME: 946.390094 s ] <<<<< ..
* Dimension of the psi arrays 100000
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.560955 GB ] [ VIRT MEM : 9.469646 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.938963 s ] [ CPU TIME: 947.290800 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 0.560955 GB ] [ VIRT MEM : 9.469646 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.972036 s ] [ CPU TIME: 951.491981 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 0.560955 GB ] [ VIRT MEM : 9.469646 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.996210 s ] [ CPU TIME: 954.561697 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 1.892254 GB ] [ VIRT MEM : 11.602467 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.320207 s ] [ CPU TIME: 994.210655 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 1.892254 GB ] [ VIRT MEM : 11.602467 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.320930 s ] [ CPU TIME: 994.288849 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.892254 GB ] [ VIRT MEM : 11.602467 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.373540 s ] [ CPU TIME: 997.507100 s ] <<<<< ..
.. >>>>> [ IO READ: restore_symm ] <<<<< ..
.. >>>>> [ RES MEM : 1.901165 GB ] [ VIRT MEM : 11.662575 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.497845 s ] [ CPU TIME: 1013.044618 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.901299 GB ] [ VIRT MEM : 11.662575 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.593145 s ] [ CPU TIME: 1025.245693 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.901299 GB ] [ VIRT MEM : 11.662575 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.594116 s ] [ CPU TIME: 1025.369064 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 1.902363 GB ] [ VIRT MEM : 11.662575 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.691025 s ] [ CPU TIME: 1037.771955 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 1.902363 GB ] [ VIRT MEM : 11.662575 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.692017 s ] [ CPU TIME: 1037.898466 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.902363 GB ] [ VIRT MEM : 11.662575 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.692259 s ] [ CPU TIME: 1037.930703 s ] <<<<< ..
* Nuclear repulsion energy 203.8798184649945
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 1.902363 GB ] [ VIRT MEM : 11.662575 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.692999 s ] [ CPU TIME: 1038.023983 s ] <<<<< ..
.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< ..
.. >>>>> [ RES MEM : 1.908031 GB ] [ VIRT MEM : 11.670395 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.807740 s ] [ CPU TIME: 1052.598690 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.908955 GB ] [ VIRT MEM : 11.670528 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.912055 s ] [ CPU TIME: 1065.839729 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.908955 GB ] [ VIRT MEM : 11.673515 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.916126 s ] [ CPU TIME: 1066.357204 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 1.908955 GB ] [ VIRT MEM : 11.673515 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.916845 s ] [ CPU TIME: 1066.447302 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.908955 GB ] [ VIRT MEM : 11.673515 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.917587 s ] [ CPU TIME: 1066.542062 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.908955 GB ] [ VIRT MEM : 11.673515 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.927912 s ] [ CPU TIME: 1067.855342 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.908955 GB ] [ VIRT MEM : 11.673515 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.928596 s ] [ CPU TIME: 1067.941318 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.908955 GB ] [ VIRT MEM : 11.673515 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.929270 s ] [ CPU TIME: 1068.028403 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 1.908955 GB ] [ VIRT MEM : 11.673515 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.930000 s ] [ CPU TIME: 1068.119948 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 1.908955 GB ] [ VIRT MEM : 11.673515 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.948895 s ] [ CPU TIME: 1070.521787 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 1.908955 GB ] [ VIRT MEM : 11.673515 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.952807 s ] [ CPU TIME: 1071.019231 s ] <<<<< ..
* Target maximum memory (GB) 250
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.950317 GB ] [ VIRT MEM : 11.732166 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.964035 s ] [ CPU TIME: 1072.427753 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.950542 GB ] [ VIRT MEM : 11.732166 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.981305 s ] [ CPU TIME: 1074.620064 s ] <<<<< ..
* Energy of state 1 -230.7202299519011
* S^2 of state 1 0.000000000000000
* Saved determinants 1
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.950615 GB ] [ VIRT MEM : 11.732357 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.245827 s ] [ CPU TIME: 1108.224057 s ] <<<<< ..
* Number of generators 1
* Number of comb teeth 1
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 1.950615 GB ] [ VIRT MEM : 11.732357 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.246908 s ] [ CPU TIME: 1108.360621 s ] <<<<< ..
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 1.950615 GB ] [ VIRT MEM : 11.732357 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.247783 s ] [ CPU TIME: 1108.472261 s ] <<<<< ..
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 1.950615 GB ] [ VIRT MEM : 11.732357 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.251218 s ] [ CPU TIME: 1108.908510 s ] <<<<< ..
* Number of unique beta determinants 1
* Number of unique alpha determinants 1
.. >>>>> [ RES MEM : 1.950615 GB ] [ VIRT MEM : 11.738342 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.251871 s ] [ CPU TIME: 1108.992549 s ] <<<<< ..
* Number of selectors 1
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
.. >>>>> [ RES MEM : 1.950840 GB ] [ VIRT MEM : 11.741425 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.252983 s ] [ CPU TIME: 1109.134071 s ] <<<<< ..
* Number of core MOs 6
* pt2_n_tasks_max 1
* PT2 Energy denominator -230.7202299519011
* Estimated memory/thread (Gb) 0.1490116119384766E-06
* Number of active MOs 108
Active MOs:
7 8 9 10 11 12
13 14 15 16 17 18
19 20 21 22 23 24
25 26 27 28 29 30
31 32 33 34 35 36
37 38 39 40 41 42
43 44 45 46 47 48
49 50 51 52 53 54
55 56 57 58 59 60
61 62 63 64 65 66
67 68 69 70 71 72
73 74 75 76 77 78
79 80 81 82 83 84
85 86 87 88 89 90
91 92 93 94 95 96
97 98 99 100 101 102
103 104 105 106 107 108
109 110 111 112 113 114
* Number of virtual MOs 0
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 1.959011 GB ] [ VIRT MEM : 11.748825 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.323369 s ] [ CPU TIME: 1116.298692 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.959244 GB ] [ VIRT MEM : 11.748825 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.505301 s ] [ CPU TIME: 1134.530231 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.959244 GB ] [ VIRT MEM : 11.748825 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.505943 s ] [ CPU TIME: 1134.530494 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.959244 GB ] [ VIRT MEM : 11.748825 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.506579 s ] [ CPU TIME: 1134.530739 s ] <<<<< ..
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.959244 GB ] [ VIRT MEM : 11.748825 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.507164 s ] [ CPU TIME: 1134.530959 s ] <<<<< ..
Overlap of perturbed states:
0.201435468002633
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio -0.3531063404002340E-02
Summary at N_det = 1
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -230.72022995
# PT2 -0.68801567 0.00000000
# rPT2 -0.57266136 0.00000000
#
# E+PT2 -231.40824562 0.00000000
# E+rPT2 -231.29289131 0.00000000
# ============ =============================
N_det = 1
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -230.720229951901
Variance = 2.44033712114224 +/- 0.000000000000000E+000
PT norm = 0.448815628073080 +/- 0.000000000000000E+000
PT2 = -0.688015669709487 +/- 0.000000000000000E+000
rPT2 = -0.572661360541738 +/- 0.000000000000000E+000
E+PT2 = -231.408245621611 +/- 0.000000000000000E+000
E+rPT2 = -231.292891312443 +/- 0.000000000000000E+000
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.959648 GB ] [ VIRT MEM : 11.748825 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.970751 s ] [ CPU TIME: 1134.995878 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 = 203.879818464995
Ven = -945.099415884025
Vee = 279.787163346535
Vecp = 0.000000000000000E+000
T = 230.712204120594
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.972820 GB ] [ VIRT MEM : 11.795746 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.019839 s ] [ CPU TIME: 1141.127953 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.972824 GB ] [ VIRT MEM : 11.795746 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.023433 s ] [ CPU TIME: 1141.583118 s ] <<<<< ..
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.972824 GB ] [ VIRT MEM : 11.795746 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.027472 s ] [ CPU TIME: 1142.091227 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 1.972824 GB ] [ VIRT MEM : 11.795746 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.049731 s ] [ CPU TIME: 1144.894931 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.975704 GB ] [ VIRT MEM : 11.795807 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.096851 s ] [ CPU TIME: 1150.871222 s ] <<<<< ..
* Energy of state 1 -230.7509749778436
* S^2 of state 1 0.000000000000000
* Saved determinants 5
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.975727 GB ] [ VIRT MEM : 11.795807 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.272220 s ] [ CPU TIME: 1173.152683 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 : 1.975727 GB ] [ VIRT MEM : 11.795807 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.272752 s ] [ CPU TIME: 1173.221902 s ] <<<<< ..
* Number of selectors 5
* pt2_n_tasks_max 1
* PT2 Energy denominator -230.7509749778436
* Estimated memory/thread (Gb) 0.7450580596923828E-06
Overlap of perturbed states:
0.187242801657206
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.4998631509909140E-01
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -230.75097498
# PT2 -0.64826784 0.00000000
# rPT2 -0.54602802 0.00000000
#
# E+PT2 -231.39924282 0.00000000
# E+rPT2 -231.29700300 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -230.750974977844
Variance = 2.33700806967956 +/- 0.000000000000000E+000
PT norm = 0.432715612911304 +/- 0.000000000000000E+000
PT2 = -0.648267837616670 +/- 0.000000000000000E+000
rPT2 = -0.546028021152699 +/- 0.000000000000000E+000
E+PT2 = -231.399242815460 +/- 0.000000000000000E+000
E+rPT2 = -231.297002998996 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 203.879818464995
Ven = -945.143373143486
Vee = 279.743406098988
Vecp = 0.000000000000000E+000
T = 230.769173601659
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5727 -231.38129945
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.982670 GB ] [ VIRT MEM : 11.798077 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.875074 s ] [ CPU TIME: 1212.647803 s ] <<<<< ..
* Energy of state 1 -230.7849599698233
* S^2 of state 1 0.000000000000000
* Saved determinants 10
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.982754 GB ] [ VIRT MEM : 11.798077 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.986120 s ] [ CPU TIME: 1226.760871 s ] <<<<< ..
* Number of generators 10
* Number of comb teeth 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Number of unique beta determinants 10
* Number of unique alpha determinants 10
.. >>>>> [ RES MEM : 1.982754 GB ] [ VIRT MEM : 11.798077 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.986566 s ] [ CPU TIME: 1226.818601 s ] <<<<< ..
* Number of selectors 10
* pt2_n_tasks_max 1
* PT2 Energy denominator -230.7849599698233
* Estimated memory/thread (Gb) 0.1490116119384766E-05
Overlap of perturbed states:
0.174124489401168
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.1077604417218762
Summary at N_det = 10
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -230.78495997
# PT2 -0.60968834 0.00000000
# rPT2 -0.51927061 0.00000000
#
# E+PT2 -231.39464831 0.00000000
# E+rPT2 -231.30423058 0.00000000
# ============ =============================
N_det = 10
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -230.784959969823
Variance = 2.22939345085741 +/- 0.000000000000000E+000
PT norm = 0.417282265859895 +/- 0.000000000000000E+000
PT2 = -0.609688337905475 +/- 0.000000000000000E+000
rPT2 = -0.519270608363199 +/- 0.000000000000000E+000
E+PT2 = -231.394648307729 +/- 0.000000000000000E+000
E+rPT2 = -231.304230578186 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 203.879818464995
Ven = -945.191096256756
Vee = 279.699418014256
Vecp = 0.000000000000000E+000
T = 230.826899807682
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5460 -231.44449337
-0.5727 -231.41402416
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.990162 GB ] [ VIRT MEM : 11.798077 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.603023 s ] [ CPU TIME: 1272.014506 s ] <<<<< ..
* Energy of state 1 -230.8182501332586
* S^2 of state 1 0.000000000000000
* Saved determinants 20
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.990234 GB ] [ VIRT MEM : 11.798077 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.717976 s ] [ CPU TIME: 1286.611592 s ] <<<<< ..
* Number of generators 20
* Number of comb teeth 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Number of unique beta determinants 20
* Number of unique alpha determinants 20
.. >>>>> [ RES MEM : 1.990234 GB ] [ VIRT MEM : 11.798077 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.718520 s ] [ CPU TIME: 1286.681675 s ] <<<<< ..
* Number of selectors 20
* pt2_n_tasks_max 1
* PT2 Energy denominator -230.8182501332586
* Estimated memory/thread (Gb) 0.2980232238769531E-05
Overlap of perturbed states:
0.162468572277319
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.1620803844181011
Summary at N_det = 20
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -230.81825013
# PT2 -0.57696284 0.00000000
# rPT2 -0.49632554 0.00000000
#
# E+PT2 -231.39521297 0.00000000
# E+rPT2 -231.31457567 0.00000000
# ============ =============================
N_det = 20
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -230.818250133259
Variance = 2.14071615441219 +/- 0.000000000000000E+000
PT norm = 0.403073904237572 +/- 0.000000000000000E+000
PT2 = -0.576962841551474 +/- 0.000000000000000E+000
rPT2 = -0.496325539727222 +/- 0.000000000000000E+000
E+PT2 = -231.395212974810 +/- 0.000000000000000E+000
E+rPT2 = -231.314575672986 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 203.879818464995
Ven = -945.216020279658
Vee = 279.650532907215
Vecp = 0.000000000000000E+000
T = 230.867418774190
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5193 -231.53835076
-0.5460 -231.48811757
-0.5727 -231.45183682
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.993469 GB ] [ VIRT MEM : 11.798077 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.649843 s ] [ CPU TIME: 1372.517515 s ] <<<<< ..
* Energy of state 1 -230.8520534641944
* S^2 of state 1 0.6026244227906505E-02
* Saved determinants 40
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.993523 GB ] [ VIRT MEM : 11.798077 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.960559 s ] [ CPU TIME: 1411.962249 s ] <<<<< ..
* Number of generators 40
* Number of comb teeth 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Number of unique beta determinants 34
* Number of unique alpha determinants 34
.. >>>>> [ RES MEM : 1.993523 GB ] [ VIRT MEM : 11.798077 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.960985 s ] [ CPU TIME: 1412.019862 s ] <<<<< ..
* Number of selectors 40
* pt2_n_tasks_max 1
* PT2 Energy denominator -230.8520534641944
* Estimated memory/thread (Gb) 0.5960464477539062E-05
Overlap of perturbed states:
0.152324838832022
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.2144970570914591
Summary at N_det = 40
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -230.85205346
# PT2 -0.54777803 0.00000000
# rPT2 -0.47536772 0.00000000
#
# E+PT2 -231.39983150 0.00000000
# E+rPT2 -231.32742119 0.00000000
# ============ =============================
N_det = 40
N_states = 1
* State 1
< S^2 > = 6.026244227906505E-003
E = -230.852053464194
Variance = 2.06130126751692 +/- 0.000000000000000E+000
PT norm = 0.390288148464724 +/- 0.000000000000000E+000
PT2 = -0.547778033814650 +/- 0.000000000000000E+000
rPT2 = -0.475367722151914 +/- 0.000000000000000E+000
E+PT2 = -231.399831498009 +/- 0.000000000000000E+000
E+rPT2 = -231.327421186346 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 203.879818464995
Ven = -945.193229793458
Vee = 279.573403287808
Vecp = 0.000000000000000E+000
T = 230.887954576461
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4963 -231.61878466
-0.5193 -231.57732472
-0.5460 -231.52885357
-0.5727 -231.48984273
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.995705 GB ] [ VIRT MEM : 11.956322 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.661784 s ] [ CPU TIME: 1467.714165 s ] <<<<< ..
* Energy of state 1 -230.8885039391688
* S^2 of state 1 0.8901234930563716E-02
* Saved determinants 80
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.995758 GB ] [ VIRT MEM : 11.956322 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.738836 s ] [ CPU TIME: 1477.468357 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 44
* Number of unique alpha determinants 43
.. >>>>> [ RES MEM : 1.995758 GB ] [ VIRT MEM : 11.956322 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.739333 s ] [ CPU TIME: 1477.531099 s ] <<<<< ..
* Number of selectors 80
* pt2_n_tasks_max 1
* PT2 Energy denominator -230.8885039391688
* Estimated memory/thread (Gb) 0.1192092895507812E-04
Overlap of perturbed states:
0.138986443461798
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.2705785250616821
Summary at N_det = 80
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -230.88850394
# PT2 -0.51049199 0.00000000
# rPT2 -0.44819848 0.00000000
#
# E+PT2 -231.39899593 0.00000000
# E+rPT2 -231.33670242 0.00000000
# ============ =============================
N_det = 80
N_states = 1
* State 1
< S^2 > = 8.901234930563716E-003
E = -230.888503939169
Variance = 1.97138416556579 +/- 0.000000000000000E+000
PT norm = 0.372808856469100 +/- 0.000000000000000E+000
PT2 = -0.510491994528541 +/- 0.000000000000000E+000
rPT2 = -0.448198481605249 +/- 0.000000000000000E+000
E+PT2 = -231.398995933697 +/- 0.000000000000000E+000
E+rPT2 = -231.336702420774 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 203.879818464995
Ven = -945.211261713657
Vee = 279.514338973558
Vecp = 0.000000000000000E+000
T = 230.928600335935
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4754 -231.48981068
-0.4963 -231.54113357
-0.5193 -231.54771064
-0.5460 -231.52777063
-0.5727 -231.50141453
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.000042 GB ] [ VIRT MEM : 12.149834 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.590098 s ] [ CPU TIME: 1563.459459 s ] <<<<< ..
* Energy of state 1 -230.9201246562552
* S^2 of state 1 0.9709409368217254E-02
* Saved determinants 160
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.000053 GB ] [ VIRT MEM : 12.149834 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.862240 s ] [ CPU TIME: 1597.916047 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 88
* Number of unique alpha determinants 88
.. >>>>> [ RES MEM : 2.000053 GB ] [ VIRT MEM : 12.149834 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.862806 s ] [ CPU TIME: 1597.989509 s ] <<<<< ..
* Number of selectors 160
* pt2_n_tasks_max 1
* PT2 Energy denominator -230.9201246562552
* Estimated memory/thread (Gb) 0.2384185791015625E-04
Overlap of perturbed states:
0.128562801388970
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.3172876697757465
Summary at N_det = 160
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -230.92012466
# PT2 -0.48052010 0.00000000
# rPT2 -0.42578056 0.00000000
#
# E+PT2 -231.40064476 0.00000000
# E+rPT2 -231.34590522 0.00000000
# ============ =============================
N_det = 160
N_states = 1
* State 1
< S^2 > = 9.709409368217254E-003
E = -230.920124656255
Variance = 1.89032699697683 +/- 0.000000000000000E+000
PT norm = 0.358556552567332 +/- 0.000000000000000E+000
PT2 = -0.480520102219386 +/- 0.000000000000000E+000
rPT2 = -0.425780560574909 +/- 0.000000000000000E+000
E+PT2 = -231.400644758475 +/- 0.000000000000000E+000
E+rPT2 = -231.345905216830 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 203.879818464995
Ven = -945.221093390178
Vee = 279.470107314376
Vecp = 0.000000000000000E+000
T = 230.951042954552
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4482 -231.52069269
-0.4754 -231.50384751
-0.4963 -231.52970950
-0.5193 -231.53731393
-0.5460 -231.52641620
-0.5727 -231.50745958
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.009403 GB ] [ VIRT MEM : 12.363300 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.433206 s ] [ CPU TIME: 1776.934399 s ] <<<<< ..
* Energy of state 1 -230.9687637829666
* S^2 of state 1 0.1635024631604689E-01
* Saved determinants 320
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.009548 GB ] [ VIRT MEM : 12.363300 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.590140 s ] [ CPU TIME: 1843.016067 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 133
* Number of unique alpha determinants 133
.. >>>>> [ RES MEM : 2.009548 GB ] [ VIRT MEM : 12.363300 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.590795 s ] [ CPU TIME: 1843.102124 s ] <<<<< ..
* Number of selectors 320
* pt2_n_tasks_max 1
* PT2 Energy denominator -230.9687637829666
* Estimated memory/thread (Gb) 0.4768371582031250E-04
Overlap of perturbed states:
0.111976566278671
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.3889377310842733
Summary at N_det = 320
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -230.96876378
# PT2 -0.43067647 0.00000000
# rPT2 -0.38730715 0.00000000
#
# E+PT2 -231.39944026 0.00000000
# E+rPT2 -231.35607093 0.00000000
# ============ =============================
N_det = 320
N_states = 1
* State 1
< S^2 > = 1.635024631604689E-002
E = -230.968763782967
Variance = 1.75250543502959 +/- 0.000000000000000E+000
PT norm = 0.334628997964418 +/- 0.000000000000000E+000
PT2 = -0.430676472185052 +/- 0.000000000000000E+000
rPT2 = -0.387307147691385 +/- 0.000000000000000E+000
E+PT2 = -231.399440255152 +/- 0.000000000000000E+000
E+rPT2 = -231.356070930658 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 203.879818464995
Ven = -945.244812531112
Vee = 279.405103075153
Vecp = 0.000000000000000E+000
T = 230.991127207997
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4258 -231.45840793
-0.4482 -231.47749962
-0.4754 -231.48418582
-0.4963 -231.50285973
-0.5193 -231.51344349
-0.5460 -231.51173732
-0.5727 -231.50168677
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.029800 GB ] [ VIRT MEM : 12.896702 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.450557 s ] [ CPU TIME: 2064.302911 s ] <<<<< ..
* Energy of state 1 -231.0228596188835
* S^2 of state 1 0.1466918553373200E-01
* Saved determinants 640
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.029846 GB ] [ VIRT MEM : 12.896702 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.595126 s ] [ CPU TIME: 2082.395015 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 224
* Number of unique alpha determinants 224
.. >>>>> [ RES MEM : 2.029846 GB ] [ VIRT MEM : 12.896702 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.595948 s ] [ CPU TIME: 2082.503492 s ] <<<<< ..
* Number of selectors 640
* pt2_n_tasks_max 1
* PT2 Energy denominator -231.0228596188835
* Estimated memory/thread (Gb) 0.9536743164062500E-04
Overlap of perturbed states:
9.563337896265328E-002
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.4640760617293089
Summary at N_det = 640
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.02285962
# PT2 -0.38035526 0.00000000
# rPT2 -0.34715560 0.00000000
#
# E+PT2 -231.40321488 0.00000000
# E+rPT2 -231.37001522 0.00000000
# ============ =============================
N_det = 640
N_states = 1
* State 1
< S^2 > = 1.466918553373200E-002
E = -231.022859618884
Variance = 1.61464895751558 +/- 0.000000000000000E+000
PT norm = 0.309246469604187 +/- 0.000000000000000E+000
PT2 = -0.380355260050290 +/- 0.000000000000000E+000
rPT2 = -0.347155597258648 +/- 0.000000000000000E+000
E+PT2 = -231.403214878934 +/- 0.000000000000000E+000
E+rPT2 = -231.370015216142 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 203.879818464995
Ven = -945.259860961569
Vee = 279.334353442118
Vecp = 0.000000000000000E+000
T = 231.022829435574
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3873 -231.49057935
-0.4258 -231.47603916
-0.4482 -231.48112364
-0.4754 -231.48388352
-0.4963 -231.49485917
-0.5193 -231.50280648
-0.5460 -231.50352595
=========== ===================
* Number of unique alpha determinants 359
* Number of unique beta determinants 358
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 2.037716 GB ] [ VIRT MEM : 12.896706 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.607418 s ] [ CPU TIME: 2448.571753 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 2.037716 GB ] [ VIRT MEM : 12.896706 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.608253 s ] [ CPU TIME: 2448.685200 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 2.037716 GB ] [ VIRT MEM : 12.896706 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.609114 s ] [ CPU TIME: 2448.794700 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 2.037716 GB ] [ VIRT MEM : 12.896706 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.609876 s ] [ CPU TIME: 2448.891839 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 2.037716 GB ] [ VIRT MEM : 12.896706 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.611102 s ] [ CPU TIME: 2449.047657 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.037891 GB ] [ VIRT MEM : 12.896706 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.611397 s ] [ CPU TIME: 2449.084252 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) 0.3820836544036865E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -231.0228596189 0.014669 0.156E-01
1 -231.0813663939 0.017826 0.194E-03
2 -231.0820831327 0.018361 0.642E-05
3 -231.0821071286 0.018514 0.276E-06
4 -231.0821081048 0.018565 0.136E-07
5 -231.0821081537 0.018579 0.463E-09
6 -231.0821081555 0.018579 0.196E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.039299 GB ] [ VIRT MEM : 12.897762 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.628627 s ] [ CPU TIME: 2451.287779 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.039299 GB ] [ VIRT MEM : 12.897762 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.628887 s ] [ CPU TIME: 2451.323171 s ] <<<<< ..
* Energy of state 1 -231.0821081554597
* S^2 of state 1 0.1857928902471709E-01
* Saved determinants 1280
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.039303 GB ] [ VIRT MEM : 12.897762 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.018018 s ] [ CPU TIME: 2493.231000 s ] <<<<< ..
* Number of generators 1280
* Number of comb teeth 49
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.039303 GB ] [ VIRT MEM : 12.897762 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.024991 s ] [ CPU TIME: 2494.119443 s ] <<<<< ..
* Number of selectors 1280
* pt2_n_tasks_max 1
* PT2 Energy denominator -231.0821081554597
.. >>>>> [ RES MEM : 2.039303 GB ] [ VIRT MEM : 12.897762 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.029094 s ] [ CPU TIME: 2494.644808 s ] <<<<< ..
* Number of generators 1280
* Number of comb teeth 49
.. >>>>> [ RES MEM : 2.039303 GB ] [ VIRT MEM : 12.897762 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.035445 s ] [ CPU TIME: 2495.453504 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) 0.3701539188623428E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -231.409511 0.199E-03 1.456436 0.638E-03 0.079305 0.480E-04 1.7286
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
7.931412924891121E-002
-------
.. >>>>> [ RES MEM : 2.055740 GB ] [ VIRT MEM : 12.913403 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.395111 s ] [ CPU TIME: 2773.024174 s ] <<<<< ..
* Number of generators 1280
* Number of comb teeth 49
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.055740 GB ] [ VIRT MEM : 12.913403 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.402408 s ] [ CPU TIME: 2773.963668 s ] <<<<< ..
* Number of selectors 1280
* pt2_n_tasks_max 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.5425865314094266
Summary at N_det = 1280
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.08210816
# PT2 -0.32743512 0.00007020
# rPT2 -0.30337333 0.00006504
#
# E+PT2 -231.40954327 0.00007020
# E+rPT2 -231.38548148 0.00006504
# ============ =============================
N_det = 1280
N_states = 1
* State 1
< S^2 > = 1.857928902471709E-002
E = -231.082108155460
Variance = 1.45646170805796 +/- 4.067685631681504E-004
PT norm = 0.281627642906216 +/- 3.006581257917732E-005
PT2 = -0.327435118645291 +/- 7.019561266489694E-005
rPT2 = -0.303373327349241 +/- 6.503724056104563E-005
E+PT2 = -231.409543274105 +/- 7.019561266489694E-005
E+rPT2 = -231.385481482809 +/- 6.503724056104563E-005
-----
Energy components
=================
State 1
---------
Vnn = 203.879818464995
Ven = -945.254926730094
Vee = 279.245632613410
Vecp = 0.000000000000000E+000
T = 231.047367496230
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3472 -231.49264936
-0.3873 -231.49175721
-0.4258 -231.48373207
-0.4482 -231.48507236
-0.4754 -231.48599783
-0.4963 -231.49254446
-0.5193 -231.49801044
=========== ===================
* Number of unique alpha determinants 649
* Number of unique beta determinants 649
.. >>>>> [ RES MEM : 2.058636 GB ] [ VIRT MEM : 12.913403 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.486191 s ] [ CPU TIME: 2784.697207 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) 0.7135935127735138E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -231.0821081555 0.018579 0.152E-01
1 -231.1376229873 0.019209 0.273E-03
2 -231.1385262071 0.019057 0.171E-04
3 -231.1385823378 0.019217 0.174E-05
4 -231.1385858822 0.019267 0.127E-06
5 -231.1385861435 0.019285 0.600E-08
6 -231.1385861603 0.019285 0.323E-09
7 -231.1385861615 0.019285 0.191E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.061016 GB ] [ VIRT MEM : 12.914627 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.509660 s ] [ CPU TIME: 2787.725575 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.061016 GB ] [ VIRT MEM : 12.914627 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.509937 s ] [ CPU TIME: 2787.764671 s ] <<<<< ..
* Energy of state 1 -231.1385861614631
* S^2 of state 1 0.1928486980669212E-01
* Saved determinants 2560
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.061272 GB ] [ VIRT MEM : 12.914627 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.786741 s ] [ CPU TIME: 2818.884548 s ] <<<<< ..
* Number of generators 2560
* Number of comb teeth 64
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.061272 GB ] [ VIRT MEM : 12.914627 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.792488 s ] [ CPU TIME: 2819.618683 s ] <<<<< ..
* Number of selectors 2560
* pt2_n_tasks_max 1
* PT2 Energy denominator -231.1385861614631
.. >>>>> [ RES MEM : 2.061272 GB ] [ VIRT MEM : 12.914627 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.794458 s ] [ CPU TIME: 2819.870189 s ] <<<<< ..
* Number of generators 2560
* Number of comb teeth 64
.. >>>>> [ RES MEM : 2.061272 GB ] [ VIRT MEM : 12.914627 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.799599 s ] [ CPU TIME: 2820.526689 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) 0.6156947165727615E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -231.421124 0.477E-03 1.328603 0.382E-02 0.065213 0.700E-04 2.8109
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
6.520458617300558E-002
-------
.. >>>>> [ RES MEM : 2.104889 GB ] [ VIRT MEM : 12.969383 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.272238 s ] [ CPU TIME: 3237.512236 s ] <<<<< ..
* Number of generators 2560
* Number of comb teeth 64
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.104889 GB ] [ VIRT MEM : 12.969383 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.277245 s ] [ CPU TIME: 3238.152459 s ] <<<<< ..
* Number of selectors 2560
* pt2_n_tasks_max 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.6108350509038225
Summary at N_det = 2560
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.13858616
# PT2 -0.28254798 0.00017847
# rPT2 -0.26525231 0.00016755
#
# E+PT2 -231.42113414 0.00017847
# E+rPT2 -231.40383847 0.00016755
# ============ =============================
N_det = 2560
N_states = 1
* State 1
< S^2 > = 1.928486980669212E-002
E = -231.138586161463
Variance = 1.32909560611110 +/- 1.452414508672895E-003
PT norm = 0.255351886957989 +/- 4.499352640839738E-005
PT2 = -0.282547980264622 +/- 1.784706433500614E-004
rPT2 = -0.265252312966227 +/- 1.675458833605464E-004
E+PT2 = -231.421134141728 +/- 1.784706433500614E-004
E+rPT2 = -231.403838474429 +/- 1.675458833605464E-004
-----
Energy components
=================
State 1
---------
Vnn = 203.879818464995
Ven = -945.257731400618
Vee = 279.166877815337
Vecp = 0.000000000000000E+000
T = 231.072448958823
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3034 -231.53156945
-0.3472 -231.51205889
-0.3873 -231.50482861
-0.4258 -231.49631865
-0.4482 -231.49505384
-0.4754 -231.49417915
-0.4963 -231.49766473
=========== ===================
* Number of unique alpha determinants 1149
* Number of unique beta determinants 1149
.. >>>>> [ RES MEM : 2.108688 GB ] [ VIRT MEM : 12.969383 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.347253 s ] [ CPU TIME: 3247.046727 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) 0.1334621757268906E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -231.1385861615 0.019285 0.157E-01
1 -231.2001765003 0.017007 0.352E-03
2 -231.2014729890 0.017245 0.552E-04
3 -231.2015629061 0.017051 0.699E-05
4 -231.2015735283 0.017087 0.346E-06
5 -231.2015745739 0.017088 0.218E-07
6 -231.2015746662 0.017092 0.156E-08
7 -231.2015746725 0.017094 0.103E-09
8 -231.2015746729 0.017094 0.605E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.114868 GB ] [ VIRT MEM : 12.969383 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.392751 s ] [ CPU TIME: 3252.860818 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.114868 GB ] [ VIRT MEM : 12.969383 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.393032 s ] [ CPU TIME: 3252.902487 s ] <<<<< ..
* Energy of state 1 -231.2015746728962
* S^2 of state 1 0.1709416228000107E-01
* Saved determinants 5120
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.114967 GB ] [ VIRT MEM : 12.969383 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.645639 s ] [ CPU TIME: 3283.261801 s ] <<<<< ..
* Number of generators 5120
* Number of comb teeth 81
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.114967 GB ] [ VIRT MEM : 12.969383 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.650473 s ] [ CPU TIME: 3283.879413 s ] <<<<< ..
* Number of selectors 5120
* pt2_n_tasks_max 1
* PT2 Energy denominator -231.2015746728962
.. >>>>> [ RES MEM : 2.114967 GB ] [ VIRT MEM : 12.969383 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.653200 s ] [ CPU TIME: 3284.229303 s ] <<<<< ..
* Number of generators 5120
* Number of comb teeth 81
.. >>>>> [ RES MEM : 2.114967 GB ] [ VIRT MEM : 12.969383 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.656476 s ] [ CPU TIME: 3284.647324 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) 0.1106772437691688
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -231.435817 0.740E-03 1.178501 0.707E-02 0.051116 0.749E-04 5.1914
25 -231.435883 0.178E-03 1.178925 0.131E-02 0.051128 0.259E-04 6.3439
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
5.115208252906266E-002
-------
.. >>>>> [ RES MEM : 2.224010 GB ] [ VIRT MEM : 13.067276 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.699202 s ] [ CPU TIME: 4183.024222 s ] <<<<< ..
* Number of generators 5120
* Number of comb teeth 81
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.224010 GB ] [ VIRT MEM : 13.067276 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.703505 s ] [ CPU TIME: 4183.581476 s ] <<<<< ..
* Number of selectors 5120
* pt2_n_tasks_max 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.6824080861356081
Summary at N_det = 5120
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.20157467
# PT2 -0.23449047 0.00014594
# rPT2 -0.22307949 0.00013883
#
# E+PT2 -231.43606514 0.00014594
# E+rPT2 -231.42465416 0.00013883
# ============ =============================
N_det = 5120
N_states = 1
* State 1
< S^2 > = 1.709416228000107E-002
E = -231.201574672896
Variance = 1.18035592263191 +/- 1.021371638326638E-003
PT norm = 0.226168261542292 +/- 4.956222634468170E-005
PT2 = -0.234490469376410 +/- 1.459354412950195E-004
rPT2 = -0.223079488947239 +/- 1.388338031390283E-004
E+PT2 = -231.436065142273 +/- 1.459354412950195E-004
E+rPT2 = -231.424654161843 +/- 1.388338031390283E-004
-----
Energy components
=================
State 1
---------
Vnn = 203.879818464995
Ven = -945.249408323339
Vee = 279.074306475320
Vecp = 0.000000000000000E+000
T = 231.093708710129
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2653 -231.53476187
-0.3034 -231.53343348
-0.3472 -231.52230513
-0.3873 -231.51511439
-0.4258 -231.50733143
-0.4482 -231.50486839
-0.4754 -231.50302099
=========== ===================
* Number of unique alpha determinants 2118
* Number of unique beta determinants 2118
.. >>>>> [ RES MEM : 2.226208 GB ] [ VIRT MEM : 13.067276 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.772864 s ] [ CPU TIME: 4192.448789 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) 0.2560406550765038E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -231.2015746729 0.017094 0.150E-01
1 -231.2601672046 0.014664 0.335E-03
2 -231.2614439151 0.015429 0.299E-04
3 -231.2615234617 0.015402 0.557E-05
4 -231.2615326465 0.015407 0.314E-06
5 -231.2615335980 0.015400 0.157E-07
6 -231.2615336614 0.015398 0.118E-08
7 -231.2615336663 0.015398 0.101E-09
8 -231.2615336667 0.015399 0.906E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.235065 GB ] [ VIRT MEM : 13.079517 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.865926 s ] [ CPU TIME: 4204.359856 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.232098 GB ] [ VIRT MEM : 13.074623 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.866737 s ] [ CPU TIME: 4204.467318 s ] <<<<< ..
* Energy of state 1 -231.2615336666927
* S^2 of state 1 0.1539853723915810E-01
* Saved determinants 10240
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.225883 GB ] [ VIRT MEM : 13.071186 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.270349 s ] [ CPU TIME: 4252.504795 s ] <<<<< ..
* Number of generators 10240
* Number of comb teeth 97
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.225883 GB ] [ VIRT MEM : 13.071186 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.274784 s ] [ CPU TIME: 4253.073909 s ] <<<<< ..
* Number of selectors 10240
* pt2_n_tasks_max 2
* PT2 Energy denominator -231.2615336666927
.. >>>>> [ RES MEM : 2.225723 GB ] [ VIRT MEM : 13.070896 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.278463 s ] [ CPU TIME: 4253.545835 s ] <<<<< ..
* Number of generators 10240
* Number of comb teeth 97
.. >>>>> [ RES MEM : 2.225723 GB ] [ VIRT MEM : 13.070896 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.279973 s ] [ CPU TIME: 4253.739411 s ] <<<<< ..
* Number of selectors 10240
* pt2_n_tasks_max 2
* Number of tasks 10589
* Number of fragmented tasks 349
* Number of threads for PT2 128
* Memory (Gb) 0.2089585691690445
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -231.452614 0.747E-03 1.048393 0.680E-02 0.038463 0.751E-04 5.4318
14 -231.452962 0.307E-03 1.052751 0.254E-02 0.038478 0.387E-04 6.4985
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
3.848078861747734E-002
-------
.. >>>>> [ RES MEM : 2.463699 GB ] [ VIRT MEM : 13.306065 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45.811130 s ] [ CPU TIME: 5214.665230 s ] <<<<< ..
* Number of generators 10240
* Number of comb teeth 97
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.463699 GB ] [ VIRT MEM : 13.306065 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45.812798 s ] [ CPU TIME: 5214.882015 s ] <<<<< ..
* Number of selectors 10240
* pt2_n_tasks_max 2
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.7452351629418916
Summary at N_det = 10240
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.26153367
# PT2 -0.19145467 0.00026891
# rPT2 -0.18436034 0.00025895
#
# E+PT2 -231.45298833 0.00026891
# E+rPT2 -231.44589400 0.00025895
# ============ =============================
N_det = 10240
N_states = 1
* State 1
< S^2 > = 1.539853723915810E-002
E = -231.261533666693
Variance = 1.05302525299328 +/- 2.164569060712081E-003
PT norm = 0.196165207459114 +/- 8.838103435388797E-005
PT2 = -0.191454666334043 +/- 2.689146009880976E-004
rPT2 = -0.184360335244069 +/- 2.589500007468620E-004
E+PT2 = -231.452988333027 +/- 2.689146009880976E-004
E+rPT2 = -231.445894001937 +/- 2.589500007468620E-004
-----
Energy components
=================
State 1
---------
Vnn = 203.879818464995
Ven = -945.295262020444
Vee = 279.024327423386
Vecp = 0.000000000000000E+000
T = 231.129582465370
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2231 -231.54702700
-0.2653 -231.54128499
-0.3034 -231.53846269
-0.3472 -231.53031120
-0.3873 -231.52384266
-0.4258 -231.51692725
-0.4482 -231.51398653
=========== ===================
* Number of unique alpha determinants 4003
* Number of unique beta determinants 4003
.. >>>>> [ RES MEM : 2.466022 GB ] [ VIRT MEM : 13.302155 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45.902642 s ] [ CPU TIME: 5226.321626 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) 0.4984156787395477E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -231.2615336667 0.015399 0.123E-01
1 -231.3123156431 0.009591 0.370E-03
2 -231.3135065777 0.009905 0.521E-04
3 -231.3135914392 0.009852 0.562E-05
4 -231.3136013405 0.009872 0.382E-06
5 -231.3136026309 0.009886 0.358E-07
6 -231.3136027888 0.009895 0.428E-08
7 -231.3136028074 0.009898 0.523E-09
8 -231.3136028096 0.009899 0.676E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.483341 GB ] [ VIRT MEM : 13.328541 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46.095439 s ] [ CPU TIME: 5250.998689 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.474167 GB ] [ VIRT MEM : 13.312901 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46.097209 s ] [ CPU TIME: 5251.230732 s ] <<<<< ..
* Energy of state 1 -231.3136028096218
* S^2 of state 1 0.9898789335745235E-02
* Saved determinants 20480
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.465252 GB ] [ VIRT MEM : 13.306065 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46.318322 s ] [ CPU TIME: 5274.354714 s ] <<<<< ..
* Number of generators 20480
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.465252 GB ] [ VIRT MEM : 13.306065 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46.324284 s ] [ CPU TIME: 5275.119494 s ] <<<<< ..
* Number of selectors 20480
* pt2_n_tasks_max 3
* PT2 Energy denominator -231.3136028096218
.. >>>>> [ RES MEM : 2.466801 GB ] [ VIRT MEM : 13.307121 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46.330429 s ] [ CPU TIME: 5275.908121 s ] <<<<< ..
* Number of generators 20480
* Number of comb teeth 100
.. >>>>> [ RES MEM : 2.463116 GB ] [ VIRT MEM : 13.303387 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46.332046 s ] [ CPU TIME: 5276.116590 s ] <<<<< ..
* Number of selectors 20480
* pt2_n_tasks_max 3
* Number of tasks 21158
* Number of fragmented tasks 339
* Number of threads for PT2 128
* Memory (Gb) 0.4054540380835533
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -231.468277 0.682E-03 0.931363 0.557E-02 0.028317 0.942E-04 7.4980
18 -231.468729 0.241E-03 0.935942 0.221E-02 0.028356 0.269E-04 8.9297
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
2.834633263075720E-002
-------
.. >>>>> [ RES MEM : 2.884869 GB ] [ VIRT MEM : 13.712921 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 56.326169 s ] [ CPU TIME: 6551.110154 s ] <<<<< ..
* Number of generators 20480
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.884869 GB ] [ VIRT MEM : 13.712921 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 56.327493 s ] [ CPU TIME: 6551.282089 s ] <<<<< ..
* Number of selectors 20480
* pt2_n_tasks_max 3
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.7968674738121384
Summary at N_det = 20480
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.31360281
# PT2 -0.15501837 0.00019588
# rPT2 -0.15074529 0.00019048
#
# E+PT2 -231.46862118 0.00019588
# E+rPT2 -231.46434810 0.00019048
# ============ =============================
N_det = 20480
N_states = 1
* State 1
< S^2 > = 9.898789335745235E-003
E = -231.313602809622
Variance = 0.934853723510092 +/- 1.878090492472405E-003
PT norm = 0.168363691545289 +/- 6.306479676507353E-005
PT2 = -0.155018365384699 +/- 1.958768793684462E-004
rPT2 = -0.150745289272462 +/- 1.904775396702646E-004
E+PT2 = -231.468621175007 +/- 1.958768793684462E-004
E+rPT2 = -231.464348098894 +/- 1.904775396702646E-004
-----
Energy components
=================
State 1
---------
Vnn = 203.879818464995
Ven = -945.283307924662
Vee = 278.949453593008
Vecp = 0.000000000000000E+000
T = 231.140433057038
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1844 -231.54710474
-0.2231 -231.54706727
-0.2653 -231.54376127
-0.3034 -231.54134986
-0.3472 -231.53527301
-0.3873 -231.52984896
-0.4258 -231.52394485
=========== ===================
* Number of unique alpha determinants 7672
* Number of unique beta determinants 7672
.. >>>>> [ RES MEM : 2.884037 GB ] [ VIRT MEM : 13.709011 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 56.978049 s ] [ CPU TIME: 6630.139176 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) 0.9778643026947975E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -231.3136028096 0.009899 0.860E-02
1 -231.3510462446 0.006227 0.310E-03
2 -231.3520373061 0.006360 0.565E-04
3 -231.3521227513 0.006327 0.605E-05
4 -231.3521351772 0.006318 0.377E-06
5 -231.3521367190 0.006308 0.478E-07
6 -231.3521369421 0.006303 0.779E-08
7 -231.3521369792 0.006300 0.118E-08
8 -231.3521369847 0.006300 0.158E-09
9 -231.3521369854 0.006299 0.207E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.918015 GB ] [ VIRT MEM : 13.762733 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 57.563994 s ] [ CPU TIME: 6705.138932 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.897888 GB ] [ VIRT MEM : 13.730499 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 57.567035 s ] [ CPU TIME: 6705.531781 s ] <<<<< ..
* Energy of state 1 -231.3521369854407
* S^2 of state 1 0.6299205891595883E-02
* Saved determinants 40960
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.878098 GB ] [ VIRT MEM : 13.709892 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 61.904777 s ] [ CPU TIME: 6876.463301 s ] <<<<< ..
* Number of generators 40960
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.878307 GB ] [ VIRT MEM : 13.709892 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 61.917403 s ] [ CPU TIME: 6877.749040 s ] <<<<< ..
* Number of selectors 40960
* pt2_n_tasks_max 5
* PT2 Energy denominator -231.3521369854407
.. >>>>> [ RES MEM : 2.879227 GB ] [ VIRT MEM : 13.709892 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 61.929339 s ] [ CPU TIME: 6879.275645 s ] <<<<< ..
* Number of generators 40960
* Number of comb teeth 100
.. >>>>> [ RES MEM : 2.879227 GB ] [ VIRT MEM : 13.709892 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 61.930769 s ] [ CPU TIME: 6879.462775 s ] <<<<< ..
* Number of selectors 40960
* pt2_n_tasks_max 5
* Number of tasks 48365
* Number of fragmented tasks 6259
* Number of threads for PT2 128
* Memory (Gb) 0.7984447970986366
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -231.483248 0.449E-03 0.860133 0.438E-02 0.021746 0.505E-04 9.5017
14 -231.482649 0.487E-03 0.854599 0.389E-02 0.021684 0.658E-04 10.9265
18 -231.482723 0.439E-03 0.855008 0.338E-02 0.021696 0.612E-04 12.3401
20 -231.482575 0.407E-03 0.854225 0.308E-02 0.021672 0.577E-04 13.5955
24 -231.482598 0.369E-03 0.854706 0.286E-02 0.021670 0.506E-04 14.9392
27 -231.482584 0.318E-03 0.854428 0.246E-02 0.021671 0.448E-04 16.1489
29 -231.482587 0.309E-03 0.854284 0.235E-02 0.021674 0.442E-04 17.2557
32 -231.482495 0.285E-03 0.853279 0.219E-02 0.021666 0.405E-04 18.7184
35 -231.482505 0.271E-03 0.853783 0.209E-02 0.021661 0.386E-04 19.9663
39 -231.482410 0.228E-03 0.852594 0.177E-02 0.021658 0.332E-04 21.0873
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
2.165315391352535E-002
-------
.. >>>>> [ RES MEM : 3.441296 GB ] [ VIRT MEM : 14.270493 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 83.849487 s ] [ CPU TIME: 9677.099875 s ] <<<<< ..
* Number of generators 40960
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.441296 GB ] [ VIRT MEM : 14.270493 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 83.850916 s ] [ CPU TIME: 9677.285845 s ] <<<<< ..
* Number of selectors 40960
* pt2_n_tasks_max 5
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8316884486420516
Summary at N_det = 40960
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.35213699
# PT2 -0.13023354 0.00022576
# rPT2 -0.12747334 0.00022097
#
# E+PT2 -231.48237053 0.00022576
# E+rPT2 -231.47961033 0.00022097
# ============ =============================
N_det = 40960
N_states = 1
* State 1
< S^2 > = 6.299205891595883E-003
E = -231.352136985441
Variance = 0.852248105515171 +/- 1.758584449884381E-003
PT norm = 0.147150106739769 +/- 1.111163330258252E-004
PT2 = -0.130233543409971 +/- 2.257553206477941E-004
rPT2 = -0.127473343483648 +/- 2.209706100186937E-004
E+PT2 = -231.482370528851 +/- 2.257553206477941E-004
E+rPT2 = -231.479610328924 +/- 2.209706100186937E-004
-----
Energy components
=================
State 1
---------
Vnn = 203.879818464995
Ven = -945.288520415524
Vee = 278.902569812440
Vecp = 0.000000000000000E+000
T = 231.153995152649
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1507 -231.56321002
-0.1844 -231.55419528
-0.2231 -231.55130752
-0.2653 -231.54774565
-0.3034 -231.54513973
-0.3472 -231.53995088
-0.3873 -231.53513100
=========== ===================
* Number of unique alpha determinants 14915
* Number of unique beta determinants 14915
.. >>>>> [ RES MEM : 3.448135 GB ] [ VIRT MEM : 14.270493 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 84.203560 s ] [ CPU TIME: 9722.241091 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) 0.1931775063276291
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -231.3521369854 0.006299 0.579E-02
1 -231.3793785734 0.004252 0.285E-03
2 -231.3801021183 0.004398 0.539E-04
3 -231.3801794448 0.004408 0.375E-05
4 -231.3801898793 0.004408 0.283E-06
5 -231.3801911806 0.004403 0.426E-07
6 -231.3801913762 0.004402 0.755E-08
7 -231.3801914125 0.004401 0.133E-08
8 -231.3801914185 0.004401 0.201E-09
9 -231.3801914194 0.004401 0.303E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.545650 GB ] [ VIRT MEM : 14.377926 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 85.778914 s ] [ CPU TIME: 9923.207010 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.505394 GB ] [ VIRT MEM : 14.313465 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 85.784893 s ] [ CPU TIME: 9923.974213 s ] <<<<< ..
* Energy of state 1 -231.3801914194252
* S^2 of state 1 0.4400521242669662E-02
* Saved determinants 81920
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 3.464844 GB ] [ VIRT MEM : 14.270493 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 86.601057 s ] [ CPU TIME: 10000.435365 s ] <<<<< ..
* Number of generators 81920
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.465294 GB ] [ VIRT MEM : 14.270493 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 86.619486 s ] [ CPU TIME: 10002.795362 s ] <<<<< ..
* Number of selectors 81920
* pt2_n_tasks_max 9
* PT2 Energy denominator -231.3801914194252
.. >>>>> [ RES MEM : 3.476692 GB ] [ VIRT MEM : 14.280281 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 86.639209 s ] [ CPU TIME: 10005.319334 s ] <<<<< ..
* Number of generators 81920
* Number of comb teeth 100
.. >>>>> [ RES MEM : 3.476692 GB ] [ VIRT MEM : 14.280281 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 86.640793 s ] [ CPU TIME: 10005.523908 s ] <<<<< ..
* Number of selectors 81920
* pt2_n_tasks_max 9
* Number of tasks 100216
* Number of fragmented tasks 7909
* Number of threads for PT2 128
* Memory (Gb) 1.584426315128803
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -231.493619 0.140E-02 0.790514 0.111E-01 0.017375 0.203E-03 10.6246
6 -231.493014 0.923E-03 0.784801 0.740E-02 0.017303 0.125E-03 11.6310
7 -231.493149 0.775E-03 0.785305 0.620E-02 0.017329 0.106E-03 13.0100
8 -231.493213 0.670E-03 0.785560 0.534E-02 0.017347 0.926E-04 14.3193
9 -231.493585 0.703E-03 0.789303 0.608E-02 0.017383 0.899E-04 15.6338
12 -231.493368 0.620E-03 0.787981 0.527E-02 0.017347 0.811E-04 17.8815
14 -231.493662 0.515E-03 0.791715 0.483E-02 0.017366 0.632E-04 19.4179
15 -231.493537 0.512E-03 0.790754 0.471E-02 0.017346 0.642E-04 20.4413
18 -231.493425 0.463E-03 0.789791 0.428E-02 0.017334 0.566E-04 21.7353
19 -231.493437 0.437E-03 0.790014 0.405E-02 0.017333 0.535E-04 22.9313
21 -231.493453 0.422E-03 0.789672 0.392E-02 0.017345 0.507E-04 24.3962
23 -231.493464 0.381E-03 0.789676 0.353E-02 0.017349 0.468E-04 25.6266
25 -231.493408 0.352E-03 0.788869 0.329E-02 0.017347 0.430E-04 26.8135
27 -231.493449 0.326E-03 0.789224 0.305E-02 0.017351 0.399E-04 28.2434
28 -231.493404 0.331E-03 0.789070 0.303E-02 0.017340 0.407E-04 29.5008
30 -231.493208 0.317E-03 0.787275 0.295E-02 0.017318 0.384E-04 31.2510
32 -231.493197 0.310E-03 0.787081 0.289E-02 0.017318 0.371E-04 32.5655
34 -231.493174 0.306E-03 0.786754 0.281E-02 0.017316 0.367E-04 34.0626
36 -231.493195 0.319E-03 0.787034 0.290E-02 0.017317 0.381E-04 35.0680
39 -231.493041 0.299E-03 0.786038 0.272E-02 0.017293 0.358E-04 36.3789
41 -231.493014 0.311E-03 0.785691 0.283E-02 0.017292 0.366E-04 37.5758
42 -231.493043 0.268E-03 0.785953 0.251E-02 0.017295 0.309E-04 38.5939
45 -231.493068 0.255E-03 0.785829 0.241E-02 0.017305 0.289E-04 40.1008
48 -231.493123 0.253E-03 0.786375 0.236E-02 0.017310 0.291E-04 41.4463
50 -231.493132 0.229E-03 0.786448 0.219E-02 0.017311 0.261E-04 42.6455
52 -231.493099 0.205E-03 0.786148 0.196E-02 0.017308 0.234E-04 43.7345
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.730244998877907E-002
-------
.. >>>>> [ RES MEM : 4.906170 GB ] [ VIRT MEM : 15.693188 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 131.540702 s ] [ CPU TIME: 15733.561294 s ] <<<<< ..
* Number of generators 81920
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.906170 GB ] [ VIRT MEM : 15.693188 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 131.542852 s ] [ CPU TIME: 15733.839227 s ] <<<<< ..
* Number of selectors 81920
* pt2_n_tasks_max 9
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8557067930200494
Summary at N_det = 81920
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.38019142
# PT2 -0.11286559 0.00019431
# rPT2 -0.11094596 0.00019100
#
# E+PT2 -231.49305701 0.00019431
# E+rPT2 -231.49113737 0.00019100
# ============ =============================
N_det = 81920
N_states = 1
* State 1
< S^2 > = 4.400521242669662E-003
E = -231.380191419425
Variance = 0.785828949676433 +/- 1.873035149691658E-003
PT norm = 0.131538777509824 +/- 8.422757042942346E-005
PT2 = -0.112865591986372 +/- 1.943053709259371E-004
rPT2 = -0.110945955146001 +/- 1.910005927225283E-004
E+PT2 = -231.493057011412 +/- 1.943053709259371E-004
E+rPT2 = -231.491137374571 +/- 1.910005927225283E-004
-----
Energy components
=================
State 1
---------
Vnn = 203.879818464995
Ven = -945.310611022754
Vee = 278.865980754760
Vecp = 0.000000000000000E+000
T = 231.184620383575
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1275 -231.56851676
-0.1507 -231.56553521
-0.1844 -231.55838849
-0.2231 -231.55481537
-0.2653 -231.55117679
-0.3034 -231.54848327
-0.3472 -231.54383743
=========== ===================
* Number of unique alpha determinants 27745
* Number of unique beta determinants 27745
.. >>>>> [ RES MEM : 4.901070 GB ] [ VIRT MEM : 15.685276 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 132.433080 s ] [ CPU TIME: 15847.625619 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) 0.3752674236893654
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -231.3801914194 0.004401 0.384E-02
1 -231.4002734937 0.003091 0.268E-03
2 -231.4008124789 0.003173 0.472E-04
3 -231.4008910656 0.003186 0.344E-05
4 -231.4009027890 0.003182 0.387E-06
5 -231.4009048853 0.003185 0.959E-07
6 -231.4009054004 0.003187 0.236E-07
7 -231.4009055171 0.003187 0.378E-08
8 -231.4009055341 0.003188 0.514E-09
9 -231.4009055365 0.003188 0.785E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.940472 GB ] [ VIRT MEM : 15.790749 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 139.014786 s ] [ CPU TIME: 16690.602879 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.781776 GB ] [ VIRT MEM : 15.575893 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 139.031146 s ] [ CPU TIME: 16692.714102 s ] <<<<< ..
* Energy of state 1 -231.4009055364552
* S^2 of state 1 0.3187581015695637E-02
* Saved determinants 163840
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 4.781254 GB ] [ VIRT MEM : 15.575893 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 140.337947 s ] [ CPU TIME: 16781.139683 s ] <<<<< ..
* Number of generators 163840
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.781254 GB ] [ VIRT MEM : 15.575893 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 140.376123 s ] [ CPU TIME: 16786.026621 s ] <<<<< ..
* Number of selectors 163840
* pt2_n_tasks_max 17
* PT2 Energy denominator -231.4009055364552
.. >>>>> [ RES MEM : 4.798344 GB ] [ VIRT MEM : 15.594398 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 140.410119 s ] [ CPU TIME: 16790.375575 s ] <<<<< ..
* Number of generators 163840
* Number of comb teeth 100
.. >>>>> [ RES MEM : 4.798363 GB ] [ VIRT MEM : 15.594398 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 140.412849 s ] [ CPU TIME: 16790.725333 s ] <<<<< ..
* Number of selectors 163840
* pt2_n_tasks_max 17
* Number of tasks 197193
* Number of fragmented tasks 9250
* Number of threads for PT2 128
* Memory (Gb) 3.156389351189136
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -231.500355 0.111E-02 0.719613 0.610E-02 0.014430 0.197E-03 16.4675
4 -231.500642 0.807E-03 0.722809 0.539E-02 0.014451 0.134E-03 20.2633
5 -231.501066 0.770E-03 0.726704 0.581E-02 0.014497 0.117E-03 23.5765
6 -231.501564 0.812E-03 0.731625 0.699E-02 0.014556 0.112E-03 26.8175
7 -231.501913 0.737E-03 0.735060 0.666E-02 0.014597 0.984E-04 29.5741
8 -231.501583 0.721E-03 0.730877 0.719E-02 0.014583 0.861E-04 32.5316
9 -231.501375 0.668E-03 0.729129 0.656E-02 0.014553 0.815E-04 35.7736
11 -231.501520 0.550E-03 0.731326 0.553E-02 0.014558 0.660E-04 37.6097
12 -231.501630 0.513E-03 0.732965 0.531E-02 0.014558 0.601E-04 39.4866
13 -231.501681 0.490E-03 0.732595 0.506E-02 0.014577 0.556E-04 41.0402
14 -231.501546 0.522E-03 0.731703 0.521E-02 0.014555 0.604E-04 42.9394
15 -231.501760 0.516E-03 0.733481 0.513E-02 0.014582 0.606E-04 44.6758
18 -231.501422 0.487E-03 0.730638 0.464E-02 0.014536 0.604E-04 47.8199
19 -231.501330 0.470E-03 0.729512 0.453E-02 0.014531 0.573E-04 50.3185
20 -231.501308 0.428E-03 0.729150 0.419E-02 0.014531 0.518E-04 52.2306
22 -231.501289 0.401E-03 0.729022 0.391E-02 0.014529 0.480E-04 54.1515
24 -231.501360 0.398E-03 0.729213 0.390E-02 0.014545 0.454E-04 56.3727
26 -231.501417 0.366E-03 0.729584 0.338E-02 0.014554 0.438E-04 58.2441
27 -231.501394 0.352E-03 0.729180 0.328E-02 0.014555 0.422E-04 60.4965
28 -231.501381 0.340E-03 0.729259 0.316E-02 0.014550 0.410E-04 62.6828
29 -231.501453 0.336E-03 0.730066 0.315E-02 0.014556 0.400E-04 64.5129
30 -231.501454 0.307E-03 0.729974 0.293E-02 0.014558 0.365E-04 66.6172
32 -231.501515 0.291E-03 0.730356 0.277E-02 0.014568 0.348E-04 69.0741
33 -231.501542 0.290E-03 0.730587 0.268E-02 0.014571 0.354E-04 70.8550
34 -231.501563 0.282E-03 0.730645 0.260E-02 0.014575 0.346E-04 72.8040
36 -231.501568 0.265E-03 0.730870 0.256E-02 0.014573 0.307E-04 74.4066
38 -231.501567 0.260E-03 0.730913 0.249E-02 0.014570 0.310E-04 76.1264
40 -231.501639 0.253E-03 0.731800 0.247E-02 0.014574 0.296E-04 77.9127
41 -231.501552 0.230E-03 0.731019 0.222E-02 0.014564 0.270E-04 79.0764
42 -231.501549 0.225E-03 0.730890 0.217E-02 0.014565 0.264E-04 80.8464
43 -231.501605 0.227E-03 0.731442 0.219E-02 0.014571 0.264E-04 82.7060
45 -231.501561 0.220E-03 0.731272 0.208E-02 0.014561 0.271E-04 84.4217
47 -231.501498 0.218E-03 0.730575 0.208E-02 0.014557 0.256E-04 86.1652
49 -231.501503 0.211E-03 0.730505 0.201E-02 0.014559 0.250E-04 88.0345
50 -231.501487 0.207E-03 0.730416 0.197E-02 0.014557 0.247E-04 89.0440
52 -231.501459 0.192E-03 0.730198 0.186E-02 0.014554 0.219E-04 90.9664
54 -231.501519 0.194E-03 0.730753 0.190E-02 0.014560 0.208E-04 92.0120
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.455998706764986E-002
-------
.. >>>>> [ RES MEM : 6.846893 GB ] [ VIRT MEM : 17.659649 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 233.250644 s ] [ CPU TIME: 28619.202541 s ] <<<<< ..
* Number of generators 163840
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 6.846893 GB ] [ VIRT MEM : 17.659649 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 233.259820 s ] [ CPU TIME: 28620.378177 s ] <<<<< ..
* Number of selectors 163840
* pt2_n_tasks_max 17
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8725053360602816
Summary at N_det = 163840
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.40090554
# PT2 -0.10061304 0.00019353
# rPT2 -0.09916914 0.00019075
#
# E+PT2 -231.50151858 0.00019353
# E+rPT2 -231.50007468 0.00019075
# ============ =============================
N_det = 163840
N_states = 1
* State 1
< S^2 > = 3.187581015695637E-003
E = -231.400905536455
Variance = 0.730753349750762 +/- 1.903258706256357E-003
PT norm = 0.120664771444071 +/- 8.617232868712643E-005
PT2 = -0.100613042323679 +/- 1.935257801819278E-004
rPT2 = -9.916914091445431E-002 +/- 1.907484847113567E-004
E+PT2 = -231.501518578779 +/- 1.935257801819278E-004
E+rPT2 = -231.500074677370 +/- 1.907484847113567E-004
-----
Energy components
=================
State 1
---------
Vnn = 203.879818464995
Ven = -945.294419097324
Vee = 278.817079022527
Vecp = 0.000000000000000E+000
T = 231.196616073348
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1109 -231.57533312
-0.1275 -231.57144837
-0.1507 -231.56802903
-0.1844 -231.56165675
-0.2231 -231.55781337
-0.2653 -231.55414694
-0.3034 -231.55141016
=========== ===================
* Number of unique alpha determinants 49151
* Number of unique beta determinants 49152
.. >>>>> [ RES MEM : 5.332844 GB ] [ VIRT MEM : 16.139492 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 235.243795 s ] [ CPU TIME: 28874.057310 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) 0.7171235419809818
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -231.4009055365 0.003188 0.272E-02
1 -231.4168632819 0.002649 0.268E-03
2 -231.4173089463 0.002741 0.364E-04
3 -231.4173824408 0.002770 0.323E-05
4 -231.4173956866 0.002771 0.545E-06
5 -231.4173988270 0.002777 0.152E-06
6 -231.4173996580 0.002780 0.357E-07
7 -231.4173998471 0.002780 0.612E-08
8 -231.4173998764 0.002780 0.930E-09
9 -231.4173998809 0.002780 0.159E-09
10 -231.4173998817 0.002780 0.305E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 5.340931 GB ] [ VIRT MEM : 16.247795 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 252.312027 s ] [ CPU TIME: 31059.179217 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.008926 GB ] [ VIRT MEM : 15.818096 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 252.343344 s ] [ CPU TIME: 31063.185135 s ] <<<<< ..
* Energy of state 1 -231.4173998817037
* S^2 of state 1 0.2780364366971900E-02
* Saved determinants 327680
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 4.937538 GB ] [ VIRT MEM : 15.751617 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 254.934768 s ] [ CPU TIME: 31166.454893 s ] <<<<< ..
* Number of generators 327679
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.936970 GB ] [ VIRT MEM : 15.746475 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 255.045154 s ] [ CPU TIME: 31180.585380 s ] <<<<< ..
* Number of selectors 327679
* pt2_n_tasks_max 33
* PT2 Energy denominator -231.4173998817037
.. >>>>> [ RES MEM : 4.951332 GB ] [ VIRT MEM : 15.762486 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 255.180382 s ] [ CPU TIME: 31197.890571 s ] <<<<< ..
* Number of generators 327679
* Number of comb teeth 100
.. >>>>> [ RES MEM : 4.951427 GB ] [ VIRT MEM : 15.762486 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 255.185497 s ] [ CPU TIME: 31198.548043 s ] <<<<< ..
* Number of selectors 327679
* pt2_n_tasks_max 33
* Number of tasks 380595
* Number of fragmented tasks 10177
* Number of threads for PT2 128
* Memory (Gb) 6.300315388776362
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -231.511599 0.881E-03 0.711644 0.774E-02 0.013023 0.126E-03 40.1774
4 -231.510296 0.154E-02 0.700603 0.132E-01 0.012855 0.203E-03 48.8123
5 -231.510958 0.136E-02 0.704701 0.109E-01 0.012962 0.191E-03 56.1230
6 -231.510342 0.132E-02 0.698054 0.116E-01 0.012906 0.170E-03 64.1241
7 -231.510557 0.113E-02 0.700555 0.100E-01 0.012920 0.143E-03 70.0859
8 -231.510022 0.113E-02 0.695242 0.103E-01 0.012862 0.137E-03 77.2925
9 -231.509701 0.104E-02 0.692546 0.942E-02 0.012821 0.127E-03 84.4601
10 -231.509507 0.947E-03 0.690759 0.860E-02 0.012797 0.116E-03 86.5920
11 -231.509410 0.860E-03 0.690051 0.779E-02 0.012784 0.106E-03 89.7025
12 -231.509325 0.773E-03 0.689664 0.702E-02 0.012766 0.951E-04 93.8157
13 -231.509330 0.696E-03 0.689139 0.641E-02 0.012775 0.846E-04 96.2724
14 -231.509371 0.653E-03 0.689241 0.596E-02 0.012784 0.811E-04 101.0013
15 -231.509046 0.692E-03 0.686271 0.631E-02 0.012747 0.839E-04 104.6177
17 -231.509150 0.647E-03 0.686840 0.580E-02 0.012763 0.792E-04 106.8889
18 -231.509199 0.611E-03 0.686928 0.546E-02 0.012777 0.759E-04 111.3661
19 -231.508979 0.619E-03 0.685014 0.551E-02 0.012750 0.767E-04 116.6473
20 -231.509048 0.587E-03 0.685551 0.528E-02 0.012760 0.719E-04 122.2706
21 -231.509077 0.559E-03 0.685487 0.502E-02 0.012770 0.691E-04 124.0047
22 -231.509068 0.533E-03 0.685109 0.479E-02 0.012774 0.659E-04 125.4015
23 -231.508922 0.530E-03 0.683914 0.474E-02 0.012755 0.657E-04 127.1608
24 -231.508967 0.504E-03 0.684120 0.451E-02 0.012764 0.627E-04 130.4810
25 -231.509017 0.486E-03 0.684183 0.432E-02 0.012776 0.614E-04 132.5203
26 -231.509055 0.468E-03 0.684574 0.417E-02 0.012780 0.591E-04 133.6633
27 -231.509141 0.459E-03 0.685320 0.408E-02 0.012791 0.580E-04 139.2823
28 -231.509237 0.451E-03 0.686016 0.403E-02 0.012805 0.568E-04 143.8866
29 -231.509130 0.448E-03 0.685175 0.398E-02 0.012791 0.568E-04 149.2133
30 -231.509147 0.433E-03 0.685440 0.385E-02 0.012791 0.548E-04 153.4450
31 -231.509104 0.429E-03 0.684934 0.381E-02 0.012788 0.542E-04 155.3839
32 -231.509148 0.418E-03 0.685399 0.372E-02 0.012791 0.526E-04 159.9261
33 -231.509111 0.407E-03 0.684888 0.364E-02 0.012789 0.511E-04 161.7386
34 -231.509051 0.399E-03 0.684473 0.356E-02 0.012781 0.502E-04 167.1721
35 -231.509160 0.400E-03 0.685408 0.357E-02 0.012793 0.502E-04 168.7141
36 -231.509119 0.391E-03 0.685124 0.348E-02 0.012787 0.491E-04 170.5144
37 -231.509180 0.394E-03 0.686329 0.362E-02 0.012784 0.497E-04 172.3789
39 -231.509248 0.387E-03 0.687316 0.358E-02 0.012786 0.478E-04 175.1088
40 -231.509226 0.377E-03 0.687281 0.349E-02 0.012780 0.469E-04 177.2456
41 -231.509218 0.368E-03 0.686994 0.342E-02 0.012782 0.458E-04 180.8345
42 -231.509061 0.365E-03 0.685600 0.344E-02 0.012764 0.444E-04 184.4263
43 -231.509064 0.356E-03 0.685591 0.336E-02 0.012765 0.433E-04 187.6836
44 -231.509057 0.328E-03 0.685640 0.319E-02 0.012762 0.386E-04 188.8972
45 -231.509013 0.323E-03 0.685081 0.316E-02 0.012759 0.378E-04 190.5084
47 -231.508915 0.312E-03 0.684378 0.309E-02 0.012744 0.349E-04 194.9399
49 -231.508926 0.305E-03 0.684333 0.306E-02 0.012747 0.328E-04 197.8648
50 -231.508924 0.299E-03 0.684250 0.300E-02 0.012748 0.321E-04 200.2289
51 -231.508875 0.293E-03 0.683743 0.295E-02 0.012743 0.315E-04 202.0926
52 -231.508866 0.287E-03 0.683559 0.290E-02 0.012743 0.309E-04 203.5912
53 -231.508895 0.291E-03 0.683744 0.294E-02 0.012748 0.311E-04 205.4248
54 -231.508935 0.289E-03 0.684180 0.292E-02 0.012751 0.307E-04 206.7715
55 -231.508920 0.284E-03 0.683951 0.287E-02 0.012751 0.301E-04 208.3294
58 -231.508882 0.281E-03 0.683423 0.279E-02 0.012750 0.309E-04 210.6706
60 -231.508871 0.272E-03 0.683116 0.270E-02 0.012753 0.299E-04 212.5792
61 -231.508938 0.277E-03 0.683533 0.273E-02 0.012763 0.300E-04 213.7545
62 -231.508925 0.273E-03 0.683365 0.269E-02 0.012762 0.295E-04 215.8095
63 -231.508889 0.271E-03 0.682969 0.268E-02 0.012759 0.292E-04 216.9343
65 -231.508861 0.270E-03 0.682667 0.266E-02 0.012756 0.292E-04 218.2041
67 -231.508862 0.262E-03 0.682776 0.258E-02 0.012754 0.284E-04 219.4562
68 -231.508875 0.259E-03 0.682819 0.255E-02 0.012757 0.281E-04 221.1535
69 -231.508829 0.259E-03 0.682349 0.255E-02 0.012752 0.280E-04 222.1850
71 -231.508850 0.251E-03 0.682650 0.246E-02 0.012753 0.273E-04 224.6140
73 -231.508835 0.245E-03 0.682617 0.241E-02 0.012750 0.267E-04 226.1570
74 -231.508845 0.242E-03 0.682722 0.238E-02 0.012751 0.263E-04 228.0362
76 -231.508838 0.236E-03 0.682607 0.232E-02 0.012751 0.257E-04 229.8902
77 -231.508838 0.233E-03 0.682642 0.229E-02 0.012751 0.253E-04 231.8923
78 -231.508779 0.241E-03 0.682046 0.234E-02 0.012745 0.264E-04 233.2320
79 -231.508760 0.239E-03 0.681826 0.232E-02 0.012744 0.261E-04 234.3675
80 -231.508748 0.236E-03 0.681733 0.229E-02 0.012743 0.258E-04 235.6706
82 -231.508749 0.230E-03 0.681669 0.224E-02 0.012744 0.252E-04 238.4991
84 -231.508793 0.228E-03 0.682038 0.221E-02 0.012749 0.249E-04 239.7266
86 -231.508838 0.219E-03 0.682499 0.216E-02 0.012753 0.235E-04 242.5570
87 -231.508834 0.217E-03 0.682429 0.214E-02 0.012753 0.232E-04 244.3807
89 -231.508897 0.219E-03 0.683009 0.215E-02 0.012760 0.236E-04 245.5486
90 -231.508902 0.217E-03 0.683042 0.213E-02 0.012761 0.233E-04 246.7769
91 -231.508892 0.215E-03 0.682933 0.211E-02 0.012760 0.231E-04 248.0873
93 -231.508864 0.211E-03 0.682713 0.207E-02 0.012757 0.227E-04 250.2574
95 -231.508851 0.208E-03 0.682570 0.203E-02 0.012755 0.226E-04 251.9451
96 -231.508855 0.206E-03 0.682677 0.202E-02 0.012755 0.224E-04 253.1225
97 -231.508876 0.205E-03 0.682876 0.201E-02 0.012757 0.223E-04 255.0260
100 -231.508856 0.200E-03 0.682638 0.196E-02 0.012756 0.218E-04 256.5290
101 -231.508864 0.194E-03 0.682633 0.190E-02 0.012758 0.214E-04 257.6293
103 -231.508846 0.191E-03 0.682385 0.187E-02 0.012757 0.211E-04 258.8568
104 -231.508837 0.190E-03 0.682262 0.186E-02 0.012757 0.209E-04 260.6618
105 -231.508840 0.188E-03 0.682272 0.184E-02 0.012757 0.207E-04 262.1901
107 -231.508804 0.186E-03 0.681942 0.182E-02 0.012753 0.206E-04 263.5574
110 -231.508764 0.183E-03 0.681724 0.179E-02 0.012746 0.199E-04 265.6590
111 -231.508772 0.181E-03 0.681782 0.177E-02 0.012748 0.197E-04 267.7630
113 -231.508783 0.179E-03 0.681894 0.176E-02 0.012749 0.195E-04 269.8148
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.274882763185430E-002
-------
.. >>>>> [ RES MEM : 7.645088 GB ] [ VIRT MEM : 19.051933 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 526.455049 s ] [ CPU TIME: 65776.779751 s ] <<<<< ..
* Number of generators 327679
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.645088 GB ] [ VIRT MEM : 19.051933 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 526.462436 s ] [ CPU TIME: 65777.722665 s ] <<<<< ..
* Number of selectors 327679
* pt2_n_tasks_max 33
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8851106823162912
Summary at N_det = 327680
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.41739988
# PT2 -0.09138300 0.00017932
# rPT2 -0.09023264 0.00017706
#
# E+PT2 -231.50878289 0.00017932
# E+rPT2 -231.50763253 0.00017706
# ============ =============================
N_det = 327680
N_states = 1
* State 1
< S^2 > = 2.780364366971900E-003
E = -231.417399881704
Variance = 0.681893812892007 +/- 1.758018884256911E-003
PT norm = 0.112910706453614 +/- 8.631970456861191E-005
PT2 = -9.138300418515734E-002 +/- 1.793158161217635E-004
rPT2 = -9.023264376305562E-002 +/- 1.770585274742444E-004
E+PT2 = -231.508782885889 +/- 1.793158161217635E-004
E+rPT2 = -231.507632525467 +/- 1.770585274742444E-004
-----
Energy components
=================
State 1
---------
Vnn = 203.879818464995
Ven = -945.280234587096
Vee = 278.770078635533
Vecp = 0.000000000000000E+000
T = 231.212937604865
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0992 -231.58394482
-0.1109 -231.57914893
-0.1275 -231.57469969
-0.1507 -231.57077850
-0.1844 -231.56467312
-0.2231 -231.56061866
-0.2653 -231.55689991
=========== ===================
* Number of unique alpha determinants 85295
* Number of unique beta determinants 85299
.. >>>>> [ RES MEM : 4.199837 GB ] [ VIRT MEM : 14.970947 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 530.906121 s ] [ CPU TIME: 66333.140034 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) 1.365841135382652
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -231.4173998817 0.002780 0.217E-02
1 -231.4312530051 0.002584 0.250E-03
2 -231.4316267611 0.002704 0.279E-04
3 -231.4316931349 0.002759 0.289E-05
4 -231.4317073192 0.002773 0.642E-06
5 -231.4317112892 0.002783 0.193E-06
6 -231.4317123646 0.002789 0.453E-07
7 -231.4317126040 0.002790 0.831E-08
8 -231.4317126453 0.002790 0.150E-08
9 -231.4317126528 0.002790 0.284E-09
10 -231.4317126542 0.002790 0.579E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.813778 GB ] [ VIRT MEM : 15.778141 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 572.458220 s ] [ CPU TIME: 71645.083226 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.149681 GB ] [ VIRT MEM : 14.918755 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 572.521518 s ] [ CPU TIME: 71653.185479 s ] <<<<< ..
* Energy of state 1 -231.4317126542474
* S^2 of state 1 0.2789575534732497E-02
* Saved determinants 655360
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 4.136417 GB ] [ VIRT MEM : 14.918755 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 576.222153 s ] [ CPU TIME: 71758.510957 s ] <<<<< ..
* Number of generators 655347
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.135517 GB ] [ VIRT MEM : 14.906563 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 576.480023 s ] [ CPU TIME: 71791.516745 s ] <<<<< ..
* Number of selectors 655347
* pt2_n_tasks_max 66
* PT2 Energy denominator -231.4317126542474
.. >>>>> [ RES MEM : 4.210087 GB ] [ VIRT MEM : 14.982796 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 576.633227 s ] [ CPU TIME: 71811.126744 s ] <<<<< ..
* Number of generators 655347
* Number of comb teeth 100
.. >>>>> [ RES MEM : 4.210087 GB ] [ VIRT MEM : 14.982796 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 576.643012 s ] [ CPU TIME: 71812.379023 s ] <<<<< ..
* Number of selectors 655347
* pt2_n_tasks_max 66
* Number of tasks 756535
* Number of fragmented tasks 10876
* Number of threads for PT2 128
* Memory (Gb) 12.58823343623430
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -231.516381 0.207E-02 0.647137 0.228E-01 0.011484 0.184E-03 96.8210
4 -231.515330 0.179E-02 0.637551 0.184E-01 0.011365 0.182E-03 118.9745
5 -231.515394 0.136E-02 0.639627 0.141E-01 0.011350 0.136E-03 137.2681
6 -231.515481 0.105E-02 0.640645 0.112E-01 0.011351 0.103E-03 155.2782
7 -231.515453 0.884E-03 0.641734 0.949E-02 0.011324 0.906E-04 170.5048
8 -231.515414 0.762E-03 0.640278 0.830E-02 0.011333 0.785E-04 187.6939
9 -231.515612 0.699E-03 0.642708 0.771E-02 0.011348 0.708E-04 204.0642
10 -231.515727 0.634E-03 0.644032 0.700E-02 0.011359 0.641E-04 208.0382
11 -231.515316 0.724E-03 0.640671 0.733E-02 0.011304 0.818E-04 214.4304
12 -231.515574 0.728E-03 0.643467 0.735E-02 0.011327 0.814E-04 227.5307
13 -231.515061 0.838E-03 0.637886 0.870E-02 0.011284 0.864E-04 232.6604
14 -231.515092 0.775E-03 0.637387 0.806E-02 0.011298 0.811E-04 245.9019
15 -231.515151 0.722E-03 0.638279 0.754E-02 0.011300 0.752E-04 254.6591
16 -231.515270 0.685E-03 0.639580 0.717E-02 0.011310 0.711E-04 256.9155
17 -231.515387 0.654E-03 0.640287 0.676E-02 0.011327 0.689E-04 260.5303
18 -231.515222 0.638E-03 0.638518 0.662E-02 0.011313 0.666E-04 269.9278
19 -231.515109 0.613E-03 0.636991 0.657E-02 0.011308 0.595E-04 283.2243
20 -231.514990 0.593E-03 0.635959 0.632E-02 0.011294 0.582E-04 297.6736
21 -231.514877 0.575E-03 0.634627 0.615E-02 0.011285 0.560E-04 299.5854
22 -231.514979 0.558E-03 0.635564 0.594E-02 0.011297 0.546E-04 305.3651
23 -231.514853 0.537E-03 0.634150 0.581E-02 0.011286 0.521E-04 310.9338
24 -231.514759 0.523E-03 0.633606 0.559E-02 0.011270 0.525E-04 317.7539
25 -231.514818 0.505E-03 0.634127 0.538E-02 0.011277 0.509E-04 322.1689
26 -231.514773 0.487E-03 0.633216 0.525E-02 0.011280 0.490E-04 326.0879
27 -231.514773 0.468E-03 0.632876 0.510E-02 0.011284 0.473E-04 340.4370
28 -231.514848 0.457E-03 0.633266 0.493E-02 0.011296 0.471E-04 350.6668
29 -231.514797 0.444E-03 0.632975 0.476E-02 0.011287 0.463E-04 362.7226
30 -231.514752 0.420E-03 0.632140 0.449E-02 0.011288 0.447E-04 373.9156
31 -231.514796 0.408E-03 0.632522 0.436E-02 0.011295 0.436E-04 376.7892
32 -231.514824 0.396E-03 0.633034 0.425E-02 0.011294 0.422E-04 389.1591
33 -231.515019 0.440E-03 0.634928 0.466E-02 0.011315 0.458E-04 395.3230
34 -231.514937 0.434E-03 0.633871 0.465E-02 0.011312 0.445E-04 407.2192
35 -231.514928 0.422E-03 0.633563 0.452E-02 0.011313 0.433E-04 413.2365
36 -231.514852 0.417E-03 0.632933 0.444E-02 0.011304 0.432E-04 416.8512
37 -231.514912 0.399E-03 0.633601 0.419E-02 0.011308 0.419E-04 420.4298
38 -231.514874 0.391E-03 0.633343 0.409E-02 0.011302 0.413E-04 423.3754
39 -231.514823 0.384E-03 0.632828 0.401E-02 0.011296 0.406E-04 429.5962
40 -231.514946 0.409E-03 0.634190 0.421E-02 0.011307 0.425E-04 432.7011
41 -231.514948 0.398E-03 0.634272 0.411E-02 0.011306 0.414E-04 444.3813
42 -231.514931 0.389E-03 0.634003 0.402E-02 0.011306 0.404E-04 450.8153
43 -231.514959 0.377E-03 0.634367 0.391E-02 0.011309 0.393E-04 462.1626
44 -231.514973 0.369E-03 0.634430 0.382E-02 0.011311 0.384E-04 465.5663
45 -231.515002 0.362E-03 0.634757 0.375E-02 0.011313 0.376E-04 467.9841
46 -231.515105 0.382E-03 0.635852 0.393E-02 0.011324 0.394E-04 470.2802
47 -231.515008 0.387E-03 0.634832 0.398E-02 0.011315 0.395E-04 479.5429
48 -231.515102 0.382E-03 0.635576 0.394E-02 0.011327 0.389E-04 483.5581
49 -231.515129 0.375E-03 0.635801 0.387E-02 0.011330 0.382E-04 487.8625
50 -231.515156 0.369E-03 0.636027 0.379E-02 0.011334 0.376E-04 492.0659
51 -231.515160 0.362E-03 0.636246 0.372E-02 0.011331 0.373E-04 497.9520
52 -231.515132 0.356E-03 0.635916 0.366E-02 0.011330 0.367E-04 501.6148
53 -231.515099 0.342E-03 0.635542 0.355E-02 0.011327 0.351E-04 503.8942
54 -231.515172 0.343E-03 0.636436 0.360E-02 0.011332 0.348E-04 508.7409
55 -231.515166 0.337E-03 0.636442 0.354E-02 0.011331 0.342E-04 513.6016
56 -231.515185 0.336E-03 0.636658 0.351E-02 0.011333 0.339E-04 515.7036
58 -231.515125 0.327E-03 0.636259 0.340E-02 0.011324 0.334E-04 521.5595
59 -231.515138 0.312E-03 0.636424 0.323E-02 0.011325 0.324E-04 523.6284
60 -231.515177 0.309E-03 0.636723 0.319E-02 0.011330 0.322E-04 525.6236
61 -231.515111 0.311E-03 0.636125 0.319E-02 0.011323 0.325E-04 530.3892
62 -231.515121 0.306E-03 0.636063 0.314E-02 0.011326 0.321E-04 534.3856
63 -231.515206 0.292E-03 0.636928 0.305E-02 0.011334 0.295E-04 539.4315
64 -231.515178 0.289E-03 0.636589 0.302E-02 0.011331 0.291E-04 541.0548
67 -231.515196 0.279E-03 0.636852 0.293E-02 0.011332 0.279E-04 545.0801
68 -231.515231 0.277E-03 0.637276 0.292E-02 0.011335 0.277E-04 547.4716
69 -231.515214 0.274E-03 0.637115 0.284E-02 0.011333 0.278E-04 552.0942
70 -231.515210 0.270E-03 0.636998 0.281E-02 0.011334 0.274E-04 554.4927
71 -231.515175 0.268E-03 0.636592 0.280E-02 0.011331 0.271E-04 558.2555
72 -231.515194 0.265E-03 0.636831 0.277E-02 0.011333 0.268E-04 560.3762
73 -231.515162 0.264E-03 0.636524 0.275E-02 0.011329 0.267E-04 561.5291
74 -231.515179 0.261E-03 0.636728 0.272E-02 0.011331 0.264E-04 567.9213
76 -231.515286 0.268E-03 0.637814 0.281E-02 0.011341 0.270E-04 569.9996
77 -231.515287 0.265E-03 0.637887 0.277E-02 0.011341 0.266E-04 575.3463
78 -231.515264 0.262E-03 0.637640 0.275E-02 0.011338 0.264E-04 578.5689
79 -231.515278 0.260E-03 0.637823 0.272E-02 0.011339 0.261E-04 580.9117
80 -231.515258 0.257E-03 0.637629 0.269E-02 0.011337 0.259E-04 585.4618
81 -231.515234 0.255E-03 0.637420 0.267E-02 0.011334 0.257E-04 586.7345
82 -231.515213 0.253E-03 0.637173 0.265E-02 0.011333 0.254E-04 590.9153
84 -231.515296 0.267E-03 0.637852 0.274E-02 0.011343 0.272E-04 595.4083
85 -231.515280 0.264E-03 0.637653 0.272E-02 0.011341 0.269E-04 598.2558
86 -231.515265 0.261E-03 0.637458 0.269E-02 0.011340 0.266E-04 603.5470
87 -231.515291 0.260E-03 0.637707 0.267E-02 0.011343 0.265E-04 605.8847
89 -231.515256 0.256E-03 0.637393 0.263E-02 0.011339 0.262E-04 612.5692
91 -231.515205 0.249E-03 0.636879 0.258E-02 0.011334 0.251E-04 615.3424
92 -231.515229 0.248E-03 0.637154 0.257E-02 0.011336 0.249E-04 619.0579
93 -231.515280 0.250E-03 0.637695 0.260E-02 0.011341 0.251E-04 621.8287
94 -231.515261 0.248E-03 0.637593 0.257E-02 0.011338 0.250E-04 624.2113
96 -231.515219 0.245E-03 0.637241 0.253E-02 0.011332 0.248E-04 629.2476
97 -231.515212 0.243E-03 0.637251 0.250E-02 0.011331 0.246E-04 632.1278
98 -231.515190 0.241E-03 0.636956 0.249E-02 0.011330 0.244E-04 634.1325
100 -231.515187 0.230E-03 0.636875 0.239E-02 0.011330 0.231E-04 636.7096
101 -231.515130 0.234E-03 0.636324 0.243E-02 0.011324 0.236E-04 638.4890
103 -231.515105 0.230E-03 0.636163 0.238E-02 0.011321 0.233E-04 642.8811
104 -231.515087 0.229E-03 0.635947 0.237E-02 0.011320 0.231E-04 647.6263
105 -231.515121 0.228E-03 0.636275 0.234E-02 0.011323 0.233E-04 651.4526
107 -231.515147 0.226E-03 0.636627 0.233E-02 0.011324 0.230E-04 653.5462
109 -231.515133 0.223E-03 0.636532 0.229E-02 0.011322 0.228E-04 656.2780
110 -231.515113 0.236E-03 0.636238 0.237E-02 0.011321 0.248E-04 660.3536
111 -231.515087 0.235E-03 0.635998 0.236E-02 0.011319 0.247E-04 664.8755
113 -231.515099 0.231E-03 0.636128 0.232E-02 0.011320 0.243E-04 670.6360
114 -231.515120 0.230E-03 0.636267 0.230E-02 0.011323 0.243E-04 673.4409
115 -231.515123 0.228E-03 0.636313 0.228E-02 0.011323 0.241E-04 676.4504
118 -231.515098 0.227E-03 0.636195 0.228E-02 0.011319 0.239E-04 679.2670
120 -231.515066 0.224E-03 0.635849 0.225E-02 0.011316 0.236E-04 684.9351
122 -231.515101 0.214E-03 0.636067 0.216E-02 0.011322 0.222E-04 688.9385
123 -231.515118 0.212E-03 0.636273 0.216E-02 0.011324 0.221E-04 693.2850
124 -231.515090 0.213E-03 0.636014 0.216E-02 0.011321 0.221E-04 697.5254
125 -231.515117 0.213E-03 0.636271 0.215E-02 0.011323 0.221E-04 701.1944
126 -231.515107 0.211E-03 0.636150 0.214E-02 0.011323 0.220E-04 705.6560
127 -231.515128 0.211E-03 0.636374 0.213E-02 0.011325 0.219E-04 706.8954
128 -231.515120 0.209E-03 0.636300 0.212E-02 0.011324 0.217E-04 711.0174
129 -231.515122 0.207E-03 0.636308 0.210E-02 0.011324 0.215E-04 712.2828
131 -231.515104 0.206E-03 0.636200 0.210E-02 0.011321 0.212E-04 716.9214
134 -231.515085 0.204E-03 0.635974 0.208E-02 0.011320 0.211E-04 720.0549
135 -231.515067 0.204E-03 0.635765 0.207E-02 0.011318 0.210E-04 721.5916
136 -231.515062 0.202E-03 0.635690 0.206E-02 0.011318 0.208E-04 726.2435
137 -231.515103 0.203E-03 0.635879 0.206E-02 0.011325 0.209E-04 728.8230
138 -231.515118 0.202E-03 0.636044 0.205E-02 0.011327 0.208E-04 733.3575
139 -231.515130 0.201E-03 0.636119 0.204E-02 0.011328 0.207E-04 734.9867
141 -231.515172 0.200E-03 0.636478 0.203E-02 0.011334 0.208E-04 737.4341
142 -231.515167 0.199E-03 0.636436 0.201E-02 0.011333 0.206E-04 740.9608
143 -231.515172 0.198E-03 0.636514 0.200E-02 0.011333 0.205E-04 744.5928
144 -231.515173 0.196E-03 0.636545 0.199E-02 0.011334 0.203E-04 746.9929
146 -231.515199 0.195E-03 0.636853 0.198E-02 0.011336 0.201E-04 750.7279
147 -231.515183 0.194E-03 0.636686 0.197E-02 0.011334 0.201E-04 755.7079
149 -231.515157 0.189E-03 0.636428 0.193E-02 0.011331 0.194E-04 759.9373
151 -231.515149 0.189E-03 0.636330 0.194E-02 0.011331 0.193E-04 763.5136
152 -231.515134 0.189E-03 0.636181 0.193E-02 0.011329 0.193E-04 766.2579
153 -231.515163 0.190E-03 0.636445 0.193E-02 0.011333 0.194E-04 770.5938
154 -231.515138 0.190E-03 0.636214 0.193E-02 0.011330 0.195E-04 774.2249
155 -231.515152 0.187E-03 0.636254 0.191E-02 0.011333 0.192E-04 777.6428
156 -231.515136 0.187E-03 0.636113 0.190E-02 0.011331 0.191E-04 780.1351
157 -231.515142 0.186E-03 0.636161 0.189E-02 0.011332 0.190E-04 782.5948
158 -231.515128 0.185E-03 0.636018 0.188E-02 0.011330 0.190E-04 783.9432
159 -231.515109 0.185E-03 0.635815 0.188E-02 0.011328 0.189E-04 787.3303
160 -231.515140 0.186E-03 0.636192 0.191E-02 0.011331 0.190E-04 790.1325
161 -231.515137 0.185E-03 0.636156 0.190E-02 0.011330 0.189E-04 791.4489
162 -231.515124 0.183E-03 0.636124 0.188E-02 0.011328 0.185E-04 792.8800
163 -231.515118 0.182E-03 0.636030 0.187E-02 0.011328 0.184E-04 797.6840
165 -231.515135 0.180E-03 0.636204 0.185E-02 0.011329 0.182E-04 800.7334
167 -231.515116 0.179E-03 0.636011 0.184E-02 0.011327 0.181E-04 802.5610
168 -231.515113 0.178E-03 0.636021 0.183E-02 0.011327 0.180E-04 805.4152
169 -231.515092 0.178E-03 0.635799 0.184E-02 0.011325 0.180E-04 810.1491
170 -231.515072 0.178E-03 0.635611 0.183E-02 0.011322 0.180E-04 813.3256
171 -231.515068 0.174E-03 0.635571 0.179E-02 0.011322 0.176E-04 816.4483
172 -231.515053 0.173E-03 0.635422 0.179E-02 0.011321 0.175E-04 819.9555
173 -231.515045 0.173E-03 0.635329 0.178E-02 0.011320 0.175E-04 821.8556
174 -231.515025 0.173E-03 0.635116 0.178E-02 0.011318 0.175E-04 823.8479
175 -231.515013 0.172E-03 0.635003 0.178E-02 0.011317 0.174E-04 826.5723
176 -231.515017 0.171E-03 0.635059 0.177E-02 0.011317 0.173E-04 829.4033
177 -231.515007 0.171E-03 0.634963 0.176E-02 0.011316 0.173E-04 832.0613
180 -231.514999 0.164E-03 0.634882 0.171E-02 0.011315 0.164E-04 833.5627
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.131469618303240E-002
-------
.. >>>>> [ RES MEM : 3.891472 GB ] [ VIRT MEM : 14.723671 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1417.528140 s ] [ CPU TIME: 178636.575720 s ] <<<<< ..
* Number of generators 655347
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.891472 GB ] [ VIRT MEM : 14.723671 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1417.565031 s ] [ CPU TIME: 178641.299191 s ] <<<<< ..
* Number of selectors 655347
* pt2_n_tasks_max 66
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8959935120275796
Summary at N_det = 655360
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.43171265
# PT2 -0.08328648 0.00016442
# rPT2 -0.08235466 0.00016258
#
# E+PT2 -231.51499914 0.00016442
# E+rPT2 -231.51406732 0.00016258
# ============ =============================
N_det = 655360
N_states = 1
* State 1
< S^2 > = 2.789575534732497E-003
E = -231.431712654247
Variance = 0.634882475335187 +/- 1.713492240481127E-003
PT norm = 0.106370560697180 +/- 7.701747377599345E-005
PT2 = -8.328648269722902E-002 +/- 1.644186946732000E-004
rPT2 = -8.235466468703966E-002 +/- 1.625791608623502E-004
E+PT2 = -231.514999136945 +/- 1.644186946732000E-004
E+rPT2 = -231.514067318934 +/- 1.625791608623502E-004
-----
Energy components
=================
State 1
---------
Vnn = 203.879818464995
Ven = -945.285624865256
Vee = 278.739033477998
Vecp = 0.000000000000000E+000
T = 231.235060268017
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0902 -231.58133524
-0.0992 -231.58266879
-0.1109 -231.58019952
-0.1275 -231.57655114
-0.1507 -231.57278531
-0.1844 -231.56706434
-0.2231 -231.56296745
=========== ===================
* Number of unique alpha determinants 140224
* Number of unique beta determinants 140227
.. >>>>> [ RES MEM : 3.883163 GB ] [ VIRT MEM : 14.907135 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1428.842182 s ] [ CPU TIME: 180059.825762 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) 2.572123333811760
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -231.4317126542 0.002790 0.189E-02
1 -231.4445221806 0.002710 0.228E-03
2 -231.4448662591 0.002835 0.237E-04
3 -231.4449272598 0.002893 0.249E-05
4 -231.4449405005 0.002907 0.545E-06
5 -231.4449438526 0.002914 0.143E-06
6 -231.4449446615 0.002919 0.324E-07
7 -231.4449448433 0.002921 0.716E-08
8 -231.4449448809 0.002922 0.154E-08
9 -231.4449448892 0.002922 0.332E-09
10 -231.4449448910 0.002922 0.708E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.970448 GB ] [ VIRT MEM : 16.401234 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1530.710098 s ] [ CPU TIME: 192987.689980 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.642288 GB ] [ VIRT MEM : 14.682472 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1530.853639 s ] [ CPU TIME: 193006.060967 s ] <<<<< ..
* Energy of state 1 -231.4449448910231
* S^2 of state 1 0.2922177036517942E-02
* Saved determinants 1310720
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 3.523277 GB ] [ VIRT MEM : 14.569160 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1539.315845 s ] [ CPU TIME: 193148.544160 s ] <<<<< ..
* Number of generators 1310710
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.353310 GB ] [ VIRT MEM : 14.369942 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1539.830809 s ] [ CPU TIME: 193211.096940 s ] <<<<< ..
* Number of selectors 1310710
* pt2_n_tasks_max 132
* PT2 Energy denominator -231.4449448910231
.. >>>>> [ RES MEM : 3.559135 GB ] [ VIRT MEM : 14.592621 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1540.232632 s ] [ CPU TIME: 193262.527395 s ] <<<<< ..
* Number of generators 1310710
* Number of comb teeth 100
.. >>>>> [ RES MEM : 3.568691 GB ] [ VIRT MEM : 14.603367 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1540.251849 s ] [ CPU TIME: 193264.987560 s ] <<<<< ..
* Number of selectors 1310710
* pt2_n_tasks_max 132
* Number of tasks 1478319
* Number of fragmented tasks 11570
* Number of threads for PT2 128
* Memory (Gb) 25.16407046355307
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -231.520195 0.916E-03 0.579552 0.141E-01 0.010068 0.588E-04 491.0463
4 -231.520510 0.770E-03 0.585307 0.118E-01 0.010068 0.486E-04 600.8821
5 -231.520654 0.572E-03 0.585802 0.872E-02 0.010094 0.436E-04 692.6763
6 -231.520673 0.475E-03 0.585791 0.706E-02 0.010106 0.409E-04 779.4082
7 -231.520639 0.399E-03 0.586097 0.592E-02 0.010095 0.359E-04 850.7761
8 -231.520180 0.588E-03 0.581196 0.720E-02 0.010052 0.542E-04 933.9217
9 -231.520181 0.516E-03 0.582112 0.639E-02 0.010038 0.499E-04 1025.2582
10 -231.520624 0.647E-03 0.586348 0.717E-02 0.010081 0.626E-04 1050.4097
11 -231.520591 0.587E-03 0.585901 0.652E-02 0.010078 0.566E-04 1070.4721
12 -231.520438 0.535E-03 0.584319 0.604E-02 0.010063 0.504E-04 1130.9156
13 -231.520539 0.507E-03 0.585757 0.577E-02 0.010065 0.469E-04 1153.1385
14 -231.520431 0.482E-03 0.584395 0.551E-02 0.010058 0.440E-04 1215.5251
15 -231.520590 0.472E-03 0.585332 0.520E-02 0.010085 0.477E-04 1256.5329
16 -231.520550 0.443E-03 0.585358 0.486E-02 0.010074 0.460E-04 1262.6576
17 -231.520579 0.422E-03 0.585296 0.457E-02 0.010083 0.447E-04 1281.3471
18 -231.520526 0.401E-03 0.584380 0.440E-02 0.010083 0.421E-04 1324.4344
19 -231.520553 0.380E-03 0.584629 0.417E-02 0.010086 0.399E-04 1388.6911
20 -231.520464 0.373E-03 0.583805 0.409E-02 0.010075 0.398E-04 1458.5233
21 -231.520768 0.470E-03 0.586950 0.503E-02 0.010106 0.493E-04 1466.9771
22 -231.520784 0.448E-03 0.586994 0.479E-02 0.010111 0.472E-04 1487.9403
23 -231.520877 0.438E-03 0.588153 0.472E-02 0.010118 0.456E-04 1509.9931
24 -231.520762 0.434E-03 0.587187 0.461E-02 0.010103 0.464E-04 1546.6133
25 -231.520893 0.437E-03 0.588522 0.462E-02 0.010117 0.469E-04 1566.3576
26 -231.521031 0.442E-03 0.590014 0.469E-02 0.010131 0.472E-04 1580.7600
27 -231.521092 0.430E-03 0.590798 0.458E-02 0.010136 0.457E-04 1642.1905
28 -231.521035 0.418E-03 0.589960 0.449E-02 0.010134 0.440E-04 1697.2757
29 -231.521019 0.403E-03 0.589524 0.435E-02 0.010137 0.426E-04 1747.7110
30 -231.521042 0.389E-03 0.589668 0.416E-02 0.010141 0.415E-04 1799.9131
31 -231.521131 0.387E-03 0.590741 0.417E-02 0.010149 0.409E-04 1819.0817
32 -231.521098 0.372E-03 0.590332 0.401E-02 0.010146 0.394E-04 1861.8500
33 -231.521141 0.363E-03 0.590751 0.390E-02 0.010151 0.385E-04 1882.2754
34 -231.520978 0.385E-03 0.589266 0.402E-02 0.010132 0.419E-04 1941.6250
35 -231.520847 0.396E-03 0.587987 0.411E-02 0.010118 0.431E-04 1964.4865
36 -231.520954 0.409E-03 0.589345 0.434E-02 0.010125 0.424E-04 1980.5738
37 -231.520888 0.403E-03 0.588620 0.428E-02 0.010118 0.418E-04 1994.9130
38 -231.520892 0.392E-03 0.588585 0.417E-02 0.010119 0.407E-04 2006.3542
39 -231.520878 0.382E-03 0.588360 0.407E-02 0.010119 0.396E-04 2023.8673
40 -231.520882 0.372E-03 0.588405 0.397E-02 0.010119 0.386E-04 2045.6298
41 -231.520798 0.373E-03 0.587465 0.398E-02 0.010112 0.383E-04 2090.5775
42 -231.520624 0.394E-03 0.585909 0.413E-02 0.010091 0.414E-04 2114.7822
43 -231.520635 0.385E-03 0.585923 0.403E-02 0.010093 0.404E-04 2155.2895
44 -231.520696 0.381E-03 0.586555 0.399E-02 0.010098 0.399E-04 2165.7629
45 -231.520678 0.374E-03 0.586511 0.391E-02 0.010095 0.390E-04 2181.9928
46 -231.520676 0.366E-03 0.586441 0.382E-02 0.010096 0.381E-04 2191.5724
47 -231.520686 0.358E-03 0.586587 0.374E-02 0.010096 0.373E-04 2224.1620
48 -231.520732 0.352E-03 0.587114 0.367E-02 0.010098 0.364E-04 2239.3588
49 -231.520735 0.342E-03 0.587207 0.360E-02 0.010098 0.349E-04 2258.0121
50 -231.520687 0.339E-03 0.586706 0.356E-02 0.010094 0.344E-04 2278.5621
51 -231.520774 0.343E-03 0.587503 0.358E-02 0.010104 0.352E-04 2295.2710
52 -231.520829 0.341E-03 0.588270 0.360E-02 0.010108 0.346E-04 2312.5424
53 -231.520868 0.337E-03 0.588593 0.354E-02 0.010113 0.343E-04 2323.4879
54 -231.520817 0.335E-03 0.588155 0.351E-02 0.010107 0.342E-04 2342.4971
55 -231.520798 0.329E-03 0.587895 0.345E-02 0.010106 0.336E-04 2360.0818
56 -231.520751 0.319E-03 0.587324 0.337E-02 0.010103 0.326E-04 2365.7631
57 -231.520710 0.316E-03 0.586916 0.334E-02 0.010099 0.324E-04 2371.4920
58 -231.520754 0.314E-03 0.587497 0.333E-02 0.010101 0.320E-04 2392.1755
59 -231.520709 0.312E-03 0.586986 0.331E-02 0.010098 0.316E-04 2398.3587
60 -231.520654 0.312E-03 0.586353 0.332E-02 0.010093 0.315E-04 2412.1658
61 -231.520619 0.309E-03 0.585964 0.329E-02 0.010090 0.311E-04 2427.9468
62 -231.520628 0.307E-03 0.586020 0.329E-02 0.010091 0.306E-04 2439.9233
63 -231.520686 0.308E-03 0.586656 0.330E-02 0.010097 0.306E-04 2457.2013
64 -231.520667 0.304E-03 0.586386 0.326E-02 0.010095 0.301E-04 2460.1223
65 -231.520729 0.305E-03 0.586988 0.326E-02 0.010102 0.303E-04 2466.5458
67 -231.520713 0.297E-03 0.586976 0.316E-02 0.010098 0.296E-04 2478.1346
68 -231.520699 0.293E-03 0.586794 0.312E-02 0.010097 0.292E-04 2489.3986
69 -231.520658 0.292E-03 0.586407 0.310E-02 0.010092 0.291E-04 2502.8004
70 -231.520633 0.288E-03 0.586227 0.306E-02 0.010089 0.289E-04 2504.9023
71 -231.520630 0.284E-03 0.586213 0.302E-02 0.010089 0.285E-04 2523.4106
73 -231.520628 0.284E-03 0.586170 0.302E-02 0.010089 0.283E-04 2529.0371
74 -231.520614 0.281E-03 0.585934 0.299E-02 0.010089 0.280E-04 2546.4852
75 -231.520594 0.277E-03 0.585665 0.296E-02 0.010087 0.276E-04 2553.7558
76 -231.520645 0.278E-03 0.586172 0.296E-02 0.010093 0.278E-04 2561.1455
77 -231.520622 0.276E-03 0.585868 0.294E-02 0.010092 0.275E-04 2577.4644
78 -231.520587 0.274E-03 0.585414 0.294E-02 0.010090 0.272E-04 2591.6850
79 -231.520583 0.270E-03 0.585471 0.290E-02 0.010089 0.267E-04 2593.8396
80 -231.520536 0.271E-03 0.585031 0.289E-02 0.010083 0.269E-04 2611.7202
81 -231.520521 0.268E-03 0.584890 0.286E-02 0.010081 0.266E-04 2616.7199
82 -231.520571 0.269E-03 0.585546 0.290E-02 0.010085 0.265E-04 2627.9839
83 -231.520568 0.266E-03 0.585487 0.287E-02 0.010084 0.262E-04 2631.1635
84 -231.520583 0.263E-03 0.585575 0.283E-02 0.010086 0.260E-04 2644.9394
85 -231.520595 0.260E-03 0.585790 0.281E-02 0.010086 0.257E-04 2655.5480
86 -231.520597 0.257E-03 0.585838 0.278E-02 0.010086 0.254E-04 2671.4714
87 -231.520571 0.256E-03 0.585538 0.276E-02 0.010083 0.252E-04 2685.2305
89 -231.520640 0.255E-03 0.586367 0.274E-02 0.010088 0.250E-04 2697.1698
90 -231.520660 0.253E-03 0.586581 0.272E-02 0.010090 0.248E-04 2700.4136
91 -231.520686 0.251E-03 0.586922 0.271E-02 0.010091 0.246E-04 2717.8258
92 -231.520730 0.252E-03 0.587346 0.272E-02 0.010096 0.247E-04 2728.0511
93 -231.520719 0.250E-03 0.587224 0.269E-02 0.010095 0.245E-04 2738.8401
94 -231.520693 0.249E-03 0.586985 0.267E-02 0.010092 0.244E-04 2744.7186
95 -231.520652 0.248E-03 0.586613 0.266E-02 0.010087 0.244E-04 2747.4255
96 -231.520663 0.245E-03 0.586694 0.263E-02 0.010089 0.242E-04 2760.3621
97 -231.520632 0.245E-03 0.586336 0.263E-02 0.010087 0.241E-04 2775.8962
98 -231.520648 0.243E-03 0.586461 0.261E-02 0.010088 0.239E-04 2778.3867
100 -231.520583 0.242E-03 0.585811 0.259E-02 0.010082 0.239E-04 2790.0985
101 -231.520548 0.242E-03 0.585440 0.260E-02 0.010079 0.239E-04 2793.6742
103 -231.520521 0.238E-03 0.585116 0.256E-02 0.010077 0.235E-04 2810.1715
104 -231.520546 0.238E-03 0.585349 0.254E-02 0.010079 0.235E-04 2824.6959
105 -231.520527 0.236E-03 0.585161 0.253E-02 0.010077 0.233E-04 2839.3814
106 -231.520514 0.234E-03 0.585080 0.250E-02 0.010075 0.232E-04 2842.3161
107 -231.520482 0.235E-03 0.584761 0.250E-02 0.010072 0.232E-04 2848.1748
108 -231.520504 0.233E-03 0.585015 0.249E-02 0.010074 0.231E-04 2851.0131
109 -231.520486 0.232E-03 0.584805 0.248E-02 0.010072 0.229E-04 2855.5845
110 -231.520502 0.230E-03 0.584977 0.246E-02 0.010074 0.227E-04 2866.4847
111 -231.520511 0.228E-03 0.585088 0.244E-02 0.010074 0.225E-04 2880.2921
112 -231.520493 0.227E-03 0.584984 0.242E-02 0.010072 0.225E-04 2884.1889
113 -231.520483 0.225E-03 0.584887 0.240E-02 0.010071 0.223E-04 2896.6790
114 -231.520478 0.221E-03 0.584774 0.236E-02 0.010072 0.219E-04 2907.9896
115 -231.520477 0.220E-03 0.584724 0.234E-02 0.010072 0.217E-04 2918.9193
117 -231.520484 0.216E-03 0.584789 0.231E-02 0.010072 0.214E-04 2922.1244
118 -231.520554 0.225E-03 0.585569 0.242E-02 0.010079 0.221E-04 2931.0645
119 -231.520518 0.226E-03 0.585217 0.242E-02 0.010075 0.222E-04 2934.7658
120 -231.520548 0.226E-03 0.585499 0.242E-02 0.010078 0.222E-04 2950.4247
121 -231.520533 0.225E-03 0.585303 0.240E-02 0.010077 0.221E-04 2951.7170
122 -231.520510 0.224E-03 0.585101 0.239E-02 0.010074 0.221E-04 2962.4677
123 -231.520524 0.222E-03 0.585292 0.237E-02 0.010074 0.221E-04 2977.7062
124 -231.520487 0.223E-03 0.584963 0.237E-02 0.010070 0.223E-04 2993.9770
125 -231.520497 0.222E-03 0.585036 0.235E-02 0.010071 0.222E-04 3007.1845
126 -231.520465 0.222E-03 0.584728 0.236E-02 0.010068 0.222E-04 3022.1292
127 -231.520466 0.220E-03 0.584710 0.234E-02 0.010068 0.221E-04 3025.6599
128 -231.520466 0.219E-03 0.584707 0.232E-02 0.010068 0.219E-04 3039.1284
129 -231.520442 0.218E-03 0.584493 0.231E-02 0.010065 0.219E-04 3041.6405
131 -231.520416 0.216E-03 0.584265 0.228E-02 0.010062 0.217E-04 3054.6847
132 -231.520439 0.215E-03 0.584507 0.228E-02 0.010065 0.216E-04 3059.2105
133 -231.520403 0.217E-03 0.584220 0.229E-02 0.010060 0.218E-04 3062.6029
134 -231.520408 0.215E-03 0.584339 0.227E-02 0.010059 0.217E-04 3073.6852
135 -231.520392 0.214E-03 0.584225 0.226E-02 0.010057 0.216E-04 3080.0705
136 -231.520362 0.215E-03 0.583950 0.226E-02 0.010054 0.217E-04 3090.8955
137 -231.520339 0.214E-03 0.583717 0.225E-02 0.010051 0.217E-04 3106.2600
138 -231.520307 0.215E-03 0.583384 0.226E-02 0.010049 0.217E-04 3117.6164
139 -231.520336 0.213E-03 0.583684 0.225E-02 0.010051 0.214E-04 3122.4381
141 -231.520370 0.212E-03 0.583983 0.223E-02 0.010055 0.213E-04 3131.6059
142 -231.520371 0.211E-03 0.583950 0.222E-02 0.010055 0.211E-04 3144.8713
143 -231.520372 0.209E-03 0.584000 0.220E-02 0.010055 0.210E-04 3156.4819
144 -231.520369 0.208E-03 0.583991 0.219E-02 0.010054 0.209E-04 3164.2104
145 -231.520347 0.207E-03 0.583824 0.218E-02 0.010051 0.209E-04 3167.4340
146 -231.520360 0.206E-03 0.583959 0.217E-02 0.010053 0.206E-04 3175.6152
147 -231.520354 0.205E-03 0.583931 0.216E-02 0.010052 0.204E-04 3189.6479
148 -231.520372 0.204E-03 0.584094 0.215E-02 0.010054 0.204E-04 3198.2078
149 -231.520376 0.203E-03 0.584117 0.213E-02 0.010054 0.203E-04 3210.8029
150 -231.520354 0.203E-03 0.583892 0.213E-02 0.010052 0.202E-04 3213.1652
151 -231.520351 0.201E-03 0.583881 0.212E-02 0.010052 0.201E-04 3223.1896
152 -231.520332 0.201E-03 0.583674 0.211E-02 0.010050 0.201E-04 3237.9092
153 -231.520329 0.200E-03 0.583631 0.210E-02 0.010050 0.199E-04 3249.2308
154 -231.520328 0.199E-03 0.583674 0.210E-02 0.010049 0.198E-04 3261.8541
155 -231.520310 0.199E-03 0.583483 0.209E-02 0.010047 0.198E-04 3275.3812
156 -231.520295 0.198E-03 0.583321 0.209E-02 0.010046 0.197E-04 3284.1718
157 -231.520288 0.197E-03 0.583246 0.207E-02 0.010045 0.196E-04 3292.7813
158 -231.520282 0.196E-03 0.583130 0.206E-02 0.010046 0.195E-04 3300.5010
159 -231.520307 0.196E-03 0.583431 0.207E-02 0.010048 0.194E-04 3310.3372
160 -231.520338 0.197E-03 0.583733 0.208E-02 0.010051 0.196E-04 3320.3658
161 -231.520348 0.196E-03 0.583814 0.207E-02 0.010052 0.195E-04 3322.9973
162 -231.520377 0.197E-03 0.584144 0.208E-02 0.010055 0.196E-04 3328.4379
163 -231.520387 0.196E-03 0.584197 0.207E-02 0.010056 0.195E-04 3343.3276
165 -231.520359 0.195E-03 0.583899 0.206E-02 0.010054 0.194E-04 3355.6865
167 -231.520323 0.195E-03 0.583560 0.205E-02 0.010050 0.194E-04 3363.8282
168 -231.520326 0.194E-03 0.583586 0.204E-02 0.010050 0.193E-04 3371.8793
169 -231.520323 0.192E-03 0.583569 0.202E-02 0.010049 0.192E-04 3383.9901
170 -231.520335 0.192E-03 0.583673 0.201E-02 0.010051 0.191E-04 3397.7264
171 -231.520314 0.192E-03 0.583485 0.201E-02 0.010048 0.192E-04 3408.2075
172 -231.520313 0.191E-03 0.583411 0.200E-02 0.010049 0.191E-04 3420.9402
173 -231.520322 0.190E-03 0.583487 0.199E-02 0.010050 0.190E-04 3423.5640
174 -231.520351 0.187E-03 0.583777 0.196E-02 0.010054 0.187E-04 3436.5037
175 -231.520362 0.186E-03 0.583892 0.196E-02 0.010055 0.186E-04 3447.9519
176 -231.520375 0.185E-03 0.584036 0.195E-02 0.010056 0.185E-04 3453.3209
177 -231.520360 0.185E-03 0.583868 0.195E-02 0.010054 0.185E-04 3462.5570
179 -231.520350 0.183E-03 0.583768 0.193E-02 0.010053 0.183E-04 3465.6560
180 -231.520346 0.182E-03 0.583727 0.192E-02 0.010053 0.182E-04 3467.7902
181 -231.520325 0.182E-03 0.583491 0.192E-02 0.010051 0.182E-04 3480.7205
182 -231.520300 0.185E-03 0.583258 0.194E-02 0.010049 0.186E-04 3496.6186
185 -231.520288 0.183E-03 0.583188 0.192E-02 0.010047 0.184E-04 3498.5019
186 -231.520315 0.184E-03 0.583501 0.193E-02 0.010049 0.185E-04 3507.9253
187 -231.520326 0.184E-03 0.583602 0.192E-02 0.010051 0.185E-04 3510.0846
188 -231.520328 0.183E-03 0.583637 0.191E-02 0.010051 0.184E-04 3519.4724
189 -231.520333 0.182E-03 0.583699 0.190E-02 0.010051 0.183E-04 3529.2367
190 -231.520329 0.181E-03 0.583698 0.189E-02 0.010050 0.182E-04 3538.1300
191 -231.520344 0.181E-03 0.583909 0.190E-02 0.010051 0.181E-04 3547.0675
192 -231.520350 0.180E-03 0.584026 0.189E-02 0.010051 0.180E-04 3554.9337
193 -231.520338 0.179E-03 0.583878 0.189E-02 0.010050 0.180E-04 3563.5240
194 -231.520364 0.179E-03 0.584176 0.189E-02 0.010052 0.177E-04 3576.1800
195 -231.520362 0.178E-03 0.584166 0.188E-02 0.010052 0.176E-04 3582.4748
197 -231.520380 0.176E-03 0.584370 0.187E-02 0.010053 0.175E-04 3591.8278
198 -231.520387 0.176E-03 0.584394 0.186E-02 0.010055 0.175E-04 3600.7596
199 -231.520383 0.175E-03 0.584366 0.185E-02 0.010054 0.174E-04 3603.5004
201 -231.520365 0.173E-03 0.584147 0.184E-02 0.010053 0.172E-04 3611.2230
202 -231.520377 0.173E-03 0.584292 0.183E-02 0.010054 0.172E-04 3614.6738
203 -231.520395 0.173E-03 0.584451 0.183E-02 0.010056 0.172E-04 3626.9624
205 -231.520431 0.171E-03 0.584732 0.180E-02 0.010060 0.170E-04 3631.3892
206 -231.520428 0.170E-03 0.584723 0.179E-02 0.010060 0.170E-04 3634.6569
207 -231.520410 0.170E-03 0.584563 0.179E-02 0.010058 0.170E-04 3646.0554
208 -231.520404 0.169E-03 0.584507 0.178E-02 0.010057 0.169E-04 3649.6322
210 -231.520379 0.169E-03 0.584246 0.178E-02 0.010055 0.169E-04 3652.4418
212 -231.520397 0.168E-03 0.584425 0.176E-02 0.010056 0.167E-04 3658.3750
213 -231.520403 0.167E-03 0.584503 0.176E-02 0.010057 0.167E-04 3667.8016
214 -231.520396 0.166E-03 0.584398 0.175E-02 0.010057 0.166E-04 3672.0615
215 -231.520396 0.165E-03 0.584392 0.174E-02 0.010057 0.165E-04 3683.7385
216 -231.520403 0.165E-03 0.584463 0.174E-02 0.010058 0.165E-04 3692.7611
217 -231.520384 0.165E-03 0.584264 0.174E-02 0.010056 0.165E-04 3697.9868
218 -231.520396 0.163E-03 0.584357 0.173E-02 0.010057 0.162E-04 3712.3457
220 -231.520418 0.162E-03 0.584568 0.172E-02 0.010059 0.161E-04 3716.1148
221 -231.520418 0.162E-03 0.584594 0.171E-02 0.010059 0.160E-04 3724.9848
222 -231.520429 0.161E-03 0.584713 0.171E-02 0.010060 0.160E-04 3727.3442
223 -231.520437 0.161E-03 0.584797 0.170E-02 0.010061 0.160E-04 3730.3520
224 -231.520439 0.160E-03 0.584803 0.169E-02 0.010062 0.159E-04 3743.0027
226 -231.520443 0.159E-03 0.584822 0.168E-02 0.010062 0.158E-04 3752.3320
227 -231.520431 0.159E-03 0.584740 0.167E-02 0.010061 0.158E-04 3755.8069
228 -231.520436 0.158E-03 0.584784 0.167E-02 0.010061 0.157E-04 3768.7342
229 -231.520448 0.158E-03 0.584929 0.167E-02 0.010062 0.157E-04 3776.7360
230 -231.520445 0.157E-03 0.584892 0.166E-02 0.010062 0.156E-04 3780.7145
231 -231.520437 0.157E-03 0.584816 0.165E-02 0.010061 0.156E-04 3791.0531
232 -231.520456 0.156E-03 0.584948 0.164E-02 0.010064 0.156E-04 3800.7453
234 -231.520461 0.155E-03 0.584961 0.163E-02 0.010065 0.155E-04 3809.2277
235 -231.520462 0.154E-03 0.584994 0.163E-02 0.010064 0.154E-04 3813.2364
236 -231.520463 0.154E-03 0.584981 0.162E-02 0.010065 0.154E-04 3816.0231
237 -231.520468 0.153E-03 0.585023 0.161E-02 0.010065 0.153E-04 3820.6970
239 -231.520487 0.153E-03 0.585228 0.162E-02 0.010067 0.153E-04 3825.8154
241 -231.520467 0.152E-03 0.585012 0.161E-02 0.010065 0.152E-04 3831.9498
242 -231.520471 0.152E-03 0.585046 0.161E-02 0.010066 0.151E-04 3838.0746
243 -231.520466 0.151E-03 0.585000 0.160E-02 0.010065 0.151E-04 3839.1915
244 -231.520466 0.151E-03 0.585020 0.159E-02 0.010065 0.150E-04 3851.6957
245 -231.520476 0.150E-03 0.585114 0.159E-02 0.010066 0.150E-04 3855.5098
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.006614807714650E-002
-------
.. >>>>> [ RES MEM : 4.917923 GB ] [ VIRT MEM : 15.878891 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5402.114085 s ] [ CPU TIME: 684771.539872 s ] <<<<< ..
* Number of generators 1310710
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.917923 GB ] [ VIRT MEM : 15.878891 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5402.179743 s ] [ CPU TIME: 684779.944362 s ] <<<<< ..
* Number of selectors 1310710
* pt2_n_tasks_max 132
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9062306796100081
Summary at N_det = 1310720
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.44494489
# PT2 -0.07553180 0.00014978
# rPT2 -0.07477907 0.00014828
#
# E+PT2 -231.52047669 0.00014978
# E+rPT2 -231.51972396 0.00014828
# ============ =============================
N_det = 1310720
N_states = 1
* State 1
< S^2 > = 2.922177036517942E-003
E = -231.444944891023
Variance = 0.585139170631613 +/- 1.583568179326194E-003
PT norm = 0.100330195241246 +/- 7.442391353248536E-005
PT2 = -7.553180249600541E-002 +/- 1.497766620536830E-004
rPT2 = -7.477906535111052E-002 +/- 1.482840132191456E-004
E+PT2 = -231.520476693519 +/- 1.497766620536830E-004
E+rPT2 = -231.519723956374 +/- 1.482840132191456E-004
-----
Energy components
=================
State 1
---------
Vnn = 203.879818464995
Ven = -945.289602169296
Vee = 278.707586234271
Vecp = 0.000000000000000E+000
T = 231.257252579007
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0824 -231.57556087
-0.0902 -231.57834287
-0.0992 -231.58033263
-0.1109 -231.57953477
-0.1275 -231.57705031
-0.1507 -231.57386996
-0.1844 -231.56873056
=========== ===================
* Number of unique alpha determinants 232949
* Number of unique beta determinants 232946
.. >>>>> [ RES MEM : 4.023048 GB ] [ VIRT MEM : 15.514988 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5429.687768 s ] [ CPU TIME: 688240.708995 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) 4.894752494990826
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -231.4449448910 0.002922 0.175E-02
1 -231.4572830357 0.002920 0.235E-03
2 -231.4576165894 0.003064 0.223E-04
3 -231.4576772141 0.003135 0.253E-05
4 -231.4576920551 0.003156 0.663E-06
5 -231.4576964418 0.003164 0.192E-06
6 -231.4576975735 0.003171 0.451E-07
7 -231.4576978334 0.003174 0.102E-07
8 -231.4576978885 0.003175 0.238E-08
9 -231.4576979016 0.003176 0.569E-09
10 -231.4576979048 0.003176 0.141E-09
11 -231.4576979056 0.003177 0.357E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 6.875847 GB ] [ VIRT MEM : 19.034702 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5723.611820 s ] [ CPU TIME: 725326.233297 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.024239 GB ] [ VIRT MEM : 15.511250 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5723.910840 s ] [ CPU TIME: 725345.328400 s ] <<<<< ..
* Energy of state 1 -231.4576979056214
* S^2 of state 1 0.3176528569760827E-02
* Saved determinants 2621440
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 3.803406 GB ] [ VIRT MEM : 15.285625 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5740.653389 s ] [ CPU TIME: 725536.683775 s ] <<<<< ..
* Number of generators 2621423
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.921768 GB ] [ VIRT MEM : 15.403805 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5741.456591 s ] [ CPU TIME: 725628.501747 s ] <<<<< ..
* Number of selectors 2621423
* pt2_n_tasks_max 263
* PT2 Energy denominator -231.4576979056214
.. >>>>> [ RES MEM : 4.333599 GB ] [ VIRT MEM : 15.843281 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5742.198668 s ] [ CPU TIME: 725723.484150 s ] <<<<< ..
* Number of generators 2621423
* Number of comb teeth 100
.. >>>>> [ RES MEM : 4.353237 GB ] [ VIRT MEM : 15.864769 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5742.237807 s ] [ CPU TIME: 725728.494057 s ] <<<<< ..
* Number of selectors 2621423
* pt2_n_tasks_max 263
* Number of tasks 2912873
* Number of fragmented tasks 12267
* Number of threads for PT2 128
* Memory (Gb) 50.31567775163799
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -231.523393 0.940E-03 0.514686 0.973E-02 0.008627 0.109E-03 1581.2276
4 -231.523265 0.647E-03 0.512518 0.695E-02 0.008625 0.730E-04 1922.2788
5 -231.523710 0.714E-03 0.516513 0.695E-02 0.008678 0.843E-04 2202.3535
6 -231.523463 0.631E-03 0.513758 0.630E-02 0.008656 0.717E-04 2463.5677
7 -231.523568 0.533E-03 0.513678 0.529E-02 0.008682 0.640E-04 2677.2733
8 -231.524210 0.819E-03 0.518970 0.726E-02 0.008766 0.104E-03 2933.9796
9 -231.524388 0.742E-03 0.520874 0.667E-02 0.008783 0.926E-04 3225.8395
10 -231.524358 0.662E-03 0.520717 0.595E-02 0.008778 0.827E-04 3278.0125
11 -231.524344 0.597E-03 0.520128 0.540E-02 0.008783 0.747E-04 3343.9693
12 -231.524456 0.563E-03 0.521335 0.508E-02 0.008791 0.702E-04 3523.1888
13 -231.524332 0.523E-03 0.520404 0.469E-02 0.008774 0.656E-04 3584.0574
14 -231.524384 0.487E-03 0.520845 0.435E-02 0.008780 0.610E-04 3797.3641
15 -231.524323 0.458E-03 0.520335 0.409E-02 0.008772 0.575E-04 3954.2992
16 -231.524785 0.635E-03 0.525408 0.642E-02 0.008815 0.691E-04 3976.1674
17 -231.524812 0.596E-03 0.525671 0.602E-02 0.008819 0.651E-04 4026.2639
18 -231.524904 0.569E-03 0.526398 0.572E-02 0.008831 0.625E-04 4177.6107
19 -231.525253 0.644E-03 0.529933 0.649E-02 0.008865 0.688E-04 4387.7869
20 -231.525366 0.621E-03 0.530594 0.618E-02 0.008885 0.681E-04 4609.8266
21 -231.525393 0.589E-03 0.530736 0.586E-02 0.008890 0.649E-04 4642.5430
22 -231.525410 0.562E-03 0.530994 0.559E-02 0.008890 0.618E-04 4712.2495
23 -231.525710 0.616E-03 0.534040 0.617E-02 0.008920 0.663E-04 4774.0919
24 -231.525703 0.590E-03 0.533969 0.590E-02 0.008919 0.634E-04 4850.8741
25 -231.525650 0.558E-03 0.533378 0.564E-02 0.008914 0.593E-04 4898.0234
26 -231.525485 0.562E-03 0.531984 0.559E-02 0.008893 0.607E-04 4938.5587
27 -231.525448 0.541E-03 0.531803 0.538E-02 0.008888 0.587E-04 5127.1289
28 -231.525397 0.517E-03 0.531129 0.514E-02 0.008885 0.563E-04 5281.6404
29 -231.525493 0.508E-03 0.532354 0.511E-02 0.008892 0.547E-04 5433.7635
30 -231.525471 0.491E-03 0.532032 0.494E-02 0.008890 0.529E-04 5563.2636
31 -231.525446 0.476E-03 0.532089 0.478E-02 0.008884 0.515E-04 5612.5688
32 -231.525489 0.464E-03 0.532667 0.468E-02 0.008885 0.499E-04 5743.1031
33 -231.525453 0.451E-03 0.532237 0.455E-02 0.008883 0.484E-04 5831.1986
34 -231.525515 0.440E-03 0.532735 0.441E-02 0.008891 0.476E-04 6012.3897
35 -231.525525 0.428E-03 0.532765 0.428E-02 0.008893 0.463E-04 6062.0736
36 -231.525530 0.416E-03 0.532907 0.416E-02 0.008893 0.450E-04 6116.1365
37 -231.525551 0.405E-03 0.533102 0.405E-02 0.008895 0.438E-04 6157.3952
38 -231.525598 0.397E-03 0.533443 0.396E-02 0.008901 0.431E-04 6191.7450
39 -231.525574 0.392E-03 0.533210 0.391E-02 0.008899 0.425E-04 6234.8428
40 -231.525782 0.435E-03 0.535271 0.434E-02 0.008921 0.468E-04 6282.8738
41 -231.525869 0.433E-03 0.536228 0.434E-02 0.008929 0.464E-04 6403.6124
42 -231.525880 0.423E-03 0.536463 0.424E-02 0.008928 0.452E-04 6510.1350
43 -231.525916 0.414E-03 0.536892 0.416E-02 0.008931 0.443E-04 6651.8925
44 -231.525941 0.405E-03 0.537191 0.407E-02 0.008933 0.433E-04 6685.2328
45 -231.525996 0.397E-03 0.537622 0.401E-02 0.008940 0.420E-04 6743.3439
46 -231.526086 0.399E-03 0.538947 0.414E-02 0.008945 0.413E-04 6768.6388
47 -231.526138 0.396E-03 0.539622 0.411E-02 0.008949 0.411E-04 6874.2716
48 -231.526131 0.388E-03 0.539503 0.403E-02 0.008948 0.402E-04 6913.8566
49 -231.526210 0.388E-03 0.540502 0.407E-02 0.008954 0.398E-04 6958.3096
50 -231.526277 0.379E-03 0.540939 0.399E-02 0.008967 0.387E-04 7013.1277
51 -231.526262 0.373E-03 0.540874 0.392E-02 0.008963 0.383E-04 7060.5190
52 -231.526193 0.372E-03 0.540150 0.391E-02 0.008956 0.382E-04 7107.2992
53 -231.526164 0.366E-03 0.539824 0.385E-02 0.008954 0.375E-04 7138.9200
54 -231.526156 0.360E-03 0.539819 0.378E-02 0.008952 0.369E-04 7187.7230
55 -231.526294 0.374E-03 0.541259 0.395E-02 0.008965 0.379E-04 7233.6338
56 -231.526283 0.367E-03 0.541240 0.388E-02 0.008963 0.373E-04 7260.7597
57 -231.526265 0.361E-03 0.540995 0.382E-02 0.008962 0.366E-04 7276.8067
58 -231.526213 0.357E-03 0.540391 0.378E-02 0.008958 0.362E-04 7334.8167
59 -231.526222 0.351E-03 0.540483 0.372E-02 0.008959 0.356E-04 7350.5207
60 -231.526201 0.346E-03 0.540211 0.367E-02 0.008958 0.350E-04 7384.0086
61 -231.526177 0.343E-03 0.539753 0.363E-02 0.008959 0.346E-04 7424.5591
62 -231.526139 0.339E-03 0.539330 0.360E-02 0.008956 0.342E-04 7453.2805
63 -231.526168 0.335E-03 0.539628 0.355E-02 0.008959 0.338E-04 7496.8215
64 -231.526149 0.330E-03 0.539351 0.351E-02 0.008958 0.333E-04 7503.2361
65 -231.526197 0.329E-03 0.539910 0.350E-02 0.008962 0.330E-04 7519.7771
66 -231.526343 0.346E-03 0.541334 0.364E-02 0.008977 0.349E-04 7523.5843
67 -231.526359 0.341E-03 0.541501 0.359E-02 0.008978 0.344E-04 7544.1874
68 -231.526310 0.340E-03 0.540993 0.357E-02 0.008974 0.342E-04 7571.2098
69 -231.526278 0.336E-03 0.540670 0.354E-02 0.008970 0.339E-04 7611.2047
70 -231.526305 0.333E-03 0.540904 0.349E-02 0.008973 0.336E-04 7616.2504
71 -231.526301 0.328E-03 0.540993 0.345E-02 0.008972 0.332E-04 7657.4215
72 -231.526284 0.327E-03 0.540759 0.341E-02 0.008971 0.335E-04 7666.2272
73 -231.526302 0.323E-03 0.540930 0.337E-02 0.008973 0.331E-04 7684.7636
74 -231.526308 0.319E-03 0.540983 0.332E-02 0.008974 0.326E-04 7731.1188
75 -231.526288 0.315E-03 0.540727 0.329E-02 0.008973 0.322E-04 7747.5352
76 -231.526306 0.311E-03 0.540878 0.325E-02 0.008975 0.318E-04 7770.0295
77 -231.526317 0.307E-03 0.540984 0.321E-02 0.008976 0.314E-04 7812.1763
78 -231.526250 0.311E-03 0.540311 0.324E-02 0.008969 0.318E-04 7850.5735
79 -231.526287 0.312E-03 0.540611 0.324E-02 0.008973 0.320E-04 7856.5242
80 -231.526281 0.309E-03 0.540541 0.320E-02 0.008972 0.316E-04 7899.3900
81 -231.526315 0.307E-03 0.540825 0.317E-02 0.008976 0.315E-04 7912.5720
82 -231.526239 0.312E-03 0.540065 0.322E-02 0.008969 0.319E-04 7952.0066
83 -231.526257 0.309E-03 0.540234 0.319E-02 0.008971 0.316E-04 7956.5825
84 -231.526287 0.307E-03 0.540464 0.316E-02 0.008976 0.315E-04 7994.0342
85 -231.526300 0.303E-03 0.540582 0.312E-02 0.008977 0.312E-04 8021.6473
86 -231.526280 0.300E-03 0.540397 0.309E-02 0.008975 0.309E-04 8058.3202
87 -231.526267 0.297E-03 0.540295 0.306E-02 0.008973 0.306E-04 8094.4418
88 -231.526302 0.294E-03 0.540566 0.303E-02 0.008978 0.303E-04 8098.0222
89 -231.526308 0.291E-03 0.540589 0.299E-02 0.008979 0.300E-04 8126.3534
90 -231.526343 0.290E-03 0.540935 0.298E-02 0.008983 0.299E-04 8133.3030
91 -231.526358 0.287E-03 0.541142 0.295E-02 0.008984 0.296E-04 8178.5322
92 -231.526353 0.284E-03 0.541170 0.292E-02 0.008982 0.293E-04 8201.6585
93 -231.526358 0.281E-03 0.541184 0.289E-02 0.008983 0.290E-04 8230.7216
94 -231.526385 0.279E-03 0.541501 0.287E-02 0.008986 0.288E-04 8238.5802
95 -231.526351 0.278E-03 0.541157 0.287E-02 0.008982 0.287E-04 8255.1685
96 -231.526360 0.276E-03 0.541250 0.284E-02 0.008983 0.284E-04 8285.8854
97 -231.526356 0.273E-03 0.541194 0.281E-02 0.008983 0.280E-04 8323.3755
98 -231.526325 0.272E-03 0.540872 0.280E-02 0.008980 0.279E-04 8337.8284
99 -231.526308 0.270E-03 0.540671 0.278E-02 0.008978 0.277E-04 8338.9899
100 -231.526265 0.270E-03 0.540272 0.278E-02 0.008973 0.278E-04 8364.7397
101 -231.526329 0.275E-03 0.540919 0.283E-02 0.008980 0.284E-04 8378.6822
103 -231.526334 0.271E-03 0.540951 0.278E-02 0.008981 0.279E-04 8416.4702
104 -231.526320 0.269E-03 0.540831 0.277E-02 0.008979 0.276E-04 8461.1741
105 -231.526339 0.267E-03 0.541059 0.275E-02 0.008981 0.274E-04 8495.0219
106 -231.526325 0.265E-03 0.540932 0.273E-02 0.008979 0.272E-04 8503.0047
107 -231.526291 0.264E-03 0.540548 0.273E-02 0.008976 0.271E-04 8516.4415
109 -231.526233 0.263E-03 0.539933 0.272E-02 0.008970 0.270E-04 8537.5806
110 -231.526220 0.261E-03 0.539848 0.270E-02 0.008968 0.268E-04 8558.7386
111 -231.526274 0.265E-03 0.540393 0.273E-02 0.008973 0.271E-04 8591.4249
112 -231.526303 0.264E-03 0.540736 0.272E-02 0.008976 0.270E-04 8601.1720
113 -231.526290 0.261E-03 0.540582 0.271E-02 0.008975 0.265E-04 8633.4944
114 -231.526262 0.260E-03 0.540270 0.270E-02 0.008973 0.264E-04 8669.4530
115 -231.526242 0.259E-03 0.540025 0.269E-02 0.008971 0.262E-04 8691.7821
116 -231.526261 0.257E-03 0.540273 0.268E-02 0.008973 0.260E-04 8696.1619
117 -231.526249 0.255E-03 0.540189 0.266E-02 0.008971 0.258E-04 8701.0141
118 -231.526222 0.254E-03 0.539948 0.265E-02 0.008968 0.258E-04 8724.6324
119 -231.526207 0.253E-03 0.539798 0.263E-02 0.008966 0.257E-04 8734.1499
120 -231.526201 0.251E-03 0.539815 0.261E-02 0.008964 0.255E-04 8774.7902
121 -231.526194 0.249E-03 0.539795 0.258E-02 0.008963 0.253E-04 8778.8639
122 -231.526195 0.247E-03 0.539864 0.256E-02 0.008963 0.251E-04 8808.3037
123 -231.526165 0.246E-03 0.539531 0.256E-02 0.008960 0.250E-04 8847.1762
124 -231.526118 0.245E-03 0.539218 0.255E-02 0.008953 0.248E-04 8887.9311
125 -231.526136 0.244E-03 0.539418 0.254E-02 0.008954 0.246E-04 8921.9439
126 -231.526112 0.243E-03 0.539163 0.253E-02 0.008952 0.245E-04 8959.7168
127 -231.526129 0.241E-03 0.539269 0.251E-02 0.008955 0.244E-04 8970.1687
128 -231.526105 0.241E-03 0.539021 0.251E-02 0.008952 0.244E-04 9007.1128
129 -231.526074 0.241E-03 0.538705 0.251E-02 0.008949 0.244E-04 9015.8261
130 -231.526057 0.240E-03 0.538538 0.249E-02 0.008947 0.243E-04 9018.5679
131 -231.526040 0.238E-03 0.538318 0.248E-02 0.008946 0.241E-04 9053.9311
132 -231.526040 0.237E-03 0.538298 0.247E-02 0.008946 0.239E-04 9059.2665
133 -231.526025 0.235E-03 0.538115 0.246E-02 0.008945 0.237E-04 9068.1382
134 -231.526022 0.234E-03 0.538055 0.244E-02 0.008945 0.235E-04 9095.8622
135 -231.526002 0.233E-03 0.537858 0.243E-02 0.008943 0.235E-04 9109.9253
136 -231.525996 0.231E-03 0.537816 0.242E-02 0.008942 0.233E-04 9132.4954
137 -231.526061 0.239E-03 0.538508 0.250E-02 0.008948 0.239E-04 9171.4191
138 -231.526048 0.237E-03 0.538405 0.248E-02 0.008946 0.238E-04 9202.7444
139 -231.526057 0.236E-03 0.538463 0.246E-02 0.008948 0.237E-04 9210.7718
140 -231.526044 0.233E-03 0.538348 0.246E-02 0.008946 0.230E-04 9212.8511
141 -231.526052 0.231E-03 0.538383 0.244E-02 0.008947 0.229E-04 9236.4423
142 -231.526035 0.230E-03 0.538188 0.243E-02 0.008946 0.228E-04 9265.2670
143 -231.526003 0.231E-03 0.537897 0.243E-02 0.008942 0.229E-04 9301.3859
144 -231.525974 0.231E-03 0.537600 0.243E-02 0.008940 0.229E-04 9317.6949
145 -231.526007 0.232E-03 0.537984 0.245E-02 0.008942 0.229E-04 9327.7569
146 -231.526044 0.233E-03 0.538406 0.247E-02 0.008945 0.230E-04 9346.8862
147 -231.526082 0.235E-03 0.538887 0.250E-02 0.008948 0.230E-04 9383.6560
148 -231.526094 0.233E-03 0.539021 0.248E-02 0.008949 0.228E-04 9405.4505
149 -231.526109 0.232E-03 0.539228 0.247E-02 0.008949 0.227E-04 9436.5986
151 -231.526061 0.232E-03 0.538760 0.246E-02 0.008944 0.228E-04 9464.3837
152 -231.526051 0.231E-03 0.538666 0.245E-02 0.008943 0.226E-04 9500.6418
153 -231.526029 0.230E-03 0.538441 0.244E-02 0.008941 0.226E-04 9533.6396
154 -231.526052 0.230E-03 0.538737 0.244E-02 0.008942 0.225E-04 9563.2042
155 -231.526119 0.238E-03 0.539450 0.253E-02 0.008949 0.232E-04 9597.4045
156 -231.526099 0.237E-03 0.539234 0.252E-02 0.008947 0.231E-04 9616.8693
157 -231.526086 0.236E-03 0.539095 0.251E-02 0.008946 0.230E-04 9638.4416
158 -231.526079 0.235E-03 0.539021 0.250E-02 0.008945 0.229E-04 9655.6291
159 -231.526108 0.236E-03 0.539322 0.251E-02 0.008948 0.228E-04 9685.7039
160 -231.526121 0.234E-03 0.539502 0.250E-02 0.008948 0.227E-04 9708.6108
161 -231.526135 0.233E-03 0.539708 0.250E-02 0.008949 0.226E-04 9713.9696
162 -231.526130 0.232E-03 0.539641 0.248E-02 0.008949 0.224E-04 9727.7684
163 -231.526129 0.231E-03 0.539664 0.247E-02 0.008948 0.223E-04 9761.9333
165 -231.526108 0.228E-03 0.539438 0.244E-02 0.008947 0.221E-04 9797.0664
167 -231.526088 0.227E-03 0.539264 0.243E-02 0.008944 0.219E-04 9813.9620
168 -231.526115 0.227E-03 0.539554 0.243E-02 0.008947 0.219E-04 9837.7972
169 -231.526100 0.226E-03 0.539430 0.242E-02 0.008945 0.219E-04 9867.0258
170 -231.526084 0.225E-03 0.539150 0.240E-02 0.008945 0.218E-04 9906.4915
171 -231.526122 0.227E-03 0.539583 0.243E-02 0.008949 0.219E-04 9933.8741
172 -231.526124 0.225E-03 0.539599 0.241E-02 0.008949 0.218E-04 9967.7045
173 -231.526127 0.224E-03 0.539634 0.240E-02 0.008949 0.216E-04 9975.0690
174 -231.526117 0.223E-03 0.539533 0.239E-02 0.008948 0.215E-04 10002.9096
175 -231.526099 0.223E-03 0.539313 0.239E-02 0.008947 0.215E-04 10033.8292
176 -231.526120 0.222E-03 0.539525 0.238E-02 0.008949 0.214E-04 10052.3587
177 -231.526097 0.222E-03 0.539309 0.238E-02 0.008947 0.215E-04 10075.0787
178 -231.526084 0.221E-03 0.539195 0.237E-02 0.008945 0.214E-04 10077.3090
179 -231.526116 0.222E-03 0.539558 0.238E-02 0.008948 0.215E-04 10087.0296
180 -231.526147 0.223E-03 0.539878 0.239E-02 0.008951 0.216E-04 10090.8143
181 -231.526137 0.222E-03 0.539749 0.238E-02 0.008950 0.215E-04 10125.8226
182 -231.526137 0.221E-03 0.539782 0.237E-02 0.008950 0.213E-04 10157.9000
183 -231.526136 0.220E-03 0.539757 0.235E-02 0.008950 0.212E-04 10161.2029
184 -231.526109 0.220E-03 0.539490 0.236E-02 0.008947 0.213E-04 10169.8877
185 -231.526132 0.217E-03 0.539735 0.233E-02 0.008949 0.209E-04 10176.1829
186 -231.526135 0.216E-03 0.539774 0.231E-02 0.008950 0.208E-04 10200.1298
187 -231.526120 0.215E-03 0.539648 0.231E-02 0.008948 0.207E-04 10206.2492
188 -231.526127 0.214E-03 0.539718 0.229E-02 0.008949 0.207E-04 10228.5384
189 -231.526150 0.214E-03 0.539963 0.230E-02 0.008951 0.206E-04 10253.3636
190 -231.526147 0.213E-03 0.539934 0.228E-02 0.008950 0.205E-04 10281.3248
191 -231.526150 0.212E-03 0.540005 0.227E-02 0.008950 0.204E-04 10302.5792
192 -231.526131 0.212E-03 0.539817 0.227E-02 0.008948 0.204E-04 10324.1614
193 -231.526134 0.211E-03 0.539842 0.226E-02 0.008949 0.203E-04 10346.3403
194 -231.526135 0.210E-03 0.539869 0.225E-02 0.008949 0.202E-04 10377.8848
195 -231.526150 0.209E-03 0.540012 0.224E-02 0.008950 0.202E-04 10392.8871
196 -231.526171 0.209E-03 0.540274 0.225E-02 0.008952 0.202E-04 10405.9853
197 -231.526170 0.208E-03 0.540232 0.224E-02 0.008952 0.201E-04 10422.5256
198 -231.526162 0.207E-03 0.540089 0.223E-02 0.008952 0.200E-04 10448.7187
199 -231.526159 0.206E-03 0.540098 0.222E-02 0.008951 0.199E-04 10453.6782
201 -231.526161 0.205E-03 0.540081 0.220E-02 0.008952 0.197E-04 10477.4082
202 -231.526164 0.204E-03 0.540138 0.219E-02 0.008952 0.196E-04 10481.7799
203 -231.526163 0.203E-03 0.540131 0.218E-02 0.008952 0.195E-04 10510.0928
204 -231.526172 0.202E-03 0.540192 0.217E-02 0.008953 0.195E-04 10514.4658
205 -231.526171 0.201E-03 0.540211 0.216E-02 0.008953 0.194E-04 10527.6342
206 -231.526184 0.200E-03 0.540311 0.215E-02 0.008954 0.193E-04 10532.7765
207 -231.526186 0.200E-03 0.540348 0.214E-02 0.008954 0.193E-04 10565.7103
208 -231.526178 0.199E-03 0.540299 0.213E-02 0.008953 0.192E-04 10568.7416
209 -231.526178 0.198E-03 0.540302 0.212E-02 0.008953 0.191E-04 10571.6697
210 -231.526200 0.198E-03 0.540522 0.212E-02 0.008955 0.191E-04 10582.8321
211 -231.526193 0.197E-03 0.540466 0.211E-02 0.008954 0.191E-04 10584.6142
212 -231.526193 0.196E-03 0.540455 0.210E-02 0.008954 0.190E-04 10596.7069
213 -231.526193 0.195E-03 0.540427 0.209E-02 0.008955 0.189E-04 10616.6141
214 -231.526176 0.195E-03 0.540300 0.209E-02 0.008952 0.189E-04 10641.2529
215 -231.526171 0.194E-03 0.540217 0.208E-02 0.008952 0.188E-04 10663.8982
216 -231.526182 0.194E-03 0.540325 0.208E-02 0.008953 0.187E-04 10687.8928
217 -231.526194 0.193E-03 0.540438 0.207E-02 0.008955 0.187E-04 10710.8835
218 -231.526193 0.192E-03 0.540419 0.206E-02 0.008955 0.186E-04 10737.9221
219 -231.526224 0.194E-03 0.540726 0.207E-02 0.008958 0.188E-04 10740.1949
220 -231.526232 0.193E-03 0.540805 0.207E-02 0.008959 0.187E-04 10753.1518
221 -231.526228 0.193E-03 0.540754 0.206E-02 0.008958 0.187E-04 10783.7460
222 -231.526212 0.192E-03 0.540584 0.205E-02 0.008957 0.187E-04 10788.3609
223 -231.526202 0.192E-03 0.540477 0.205E-02 0.008956 0.186E-04 10792.2522
224 -231.526205 0.191E-03 0.540513 0.204E-02 0.008956 0.185E-04 10820.0454
226 -231.526203 0.190E-03 0.540500 0.202E-02 0.008956 0.184E-04 10847.7534
227 -231.526201 0.189E-03 0.540492 0.201E-02 0.008955 0.183E-04 10863.0575
228 -231.526195 0.188E-03 0.540411 0.201E-02 0.008955 0.182E-04 10892.5425
229 -231.526204 0.187E-03 0.540523 0.200E-02 0.008956 0.182E-04 10920.4720
230 -231.526197 0.186E-03 0.540409 0.199E-02 0.008956 0.181E-04 10931.4806
231 -231.526188 0.186E-03 0.540318 0.198E-02 0.008955 0.181E-04 10957.5695
232 -231.526215 0.187E-03 0.540616 0.200E-02 0.008957 0.181E-04 10985.6540
234 -231.526210 0.185E-03 0.540521 0.198E-02 0.008957 0.180E-04 11007.4639
235 -231.526195 0.185E-03 0.540357 0.198E-02 0.008956 0.179E-04 11019.9166
236 -231.526192 0.184E-03 0.540318 0.197E-02 0.008956 0.179E-04 11029.6680
237 -231.526204 0.184E-03 0.540464 0.197E-02 0.008957 0.178E-04 11041.6617
239 -231.526175 0.185E-03 0.540182 0.198E-02 0.008954 0.179E-04 11053.7175
240 -231.526172 0.184E-03 0.540139 0.197E-02 0.008953 0.179E-04 11056.0396
241 -231.526164 0.184E-03 0.540058 0.196E-02 0.008953 0.178E-04 11075.7810
242 -231.526160 0.183E-03 0.540014 0.196E-02 0.008952 0.177E-04 11091.8763
243 -231.526160 0.182E-03 0.540016 0.195E-02 0.008952 0.177E-04 11095.3182
244 -231.526161 0.181E-03 0.540036 0.194E-02 0.008952 0.176E-04 11123.8106
245 -231.526170 0.181E-03 0.540112 0.193E-02 0.008953 0.175E-04 11139.7291
247 -231.526138 0.181E-03 0.539814 0.193E-02 0.008950 0.175E-04 11153.7989
248 -231.526137 0.180E-03 0.539801 0.192E-02 0.008950 0.174E-04 11182.6849
250 -231.526159 0.179E-03 0.540059 0.191E-02 0.008951 0.173E-04 11197.0844
251 -231.526172 0.179E-03 0.540195 0.191E-02 0.008953 0.173E-04 11227.0014
252 -231.526173 0.178E-03 0.540217 0.190E-02 0.008953 0.173E-04 11230.9501
253 -231.526161 0.178E-03 0.540073 0.190E-02 0.008952 0.172E-04 11253.6025
254 -231.526168 0.177E-03 0.540137 0.190E-02 0.008953 0.172E-04 11257.5610
255 -231.526186 0.178E-03 0.540340 0.190E-02 0.008954 0.172E-04 11282.2353
256 -231.526189 0.177E-03 0.540382 0.189E-02 0.008954 0.171E-04 11287.8272
257 -231.526186 0.176E-03 0.540376 0.189E-02 0.008954 0.171E-04 11313.0729
258 -231.526180 0.176E-03 0.540295 0.188E-02 0.008953 0.170E-04 11341.3096
259 -231.526159 0.176E-03 0.540085 0.188E-02 0.008951 0.171E-04 11359.7181
260 -231.526166 0.176E-03 0.540164 0.188E-02 0.008952 0.170E-04 11387.5266
261 -231.526170 0.175E-03 0.540199 0.187E-02 0.008952 0.170E-04 11392.9008
263 -231.526172 0.175E-03 0.540216 0.187E-02 0.008953 0.170E-04 11421.1136
264 -231.526174 0.174E-03 0.540255 0.186E-02 0.008953 0.169E-04 11449.2543
265 -231.526167 0.174E-03 0.540182 0.186E-02 0.008952 0.169E-04 11454.0165
266 -231.526178 0.174E-03 0.540350 0.186E-02 0.008953 0.168E-04 11477.9493
267 -231.526171 0.173E-03 0.540265 0.185E-02 0.008952 0.168E-04 11495.7075
268 -231.526164 0.173E-03 0.540203 0.185E-02 0.008951 0.167E-04 11506.9904
269 -231.526192 0.174E-03 0.540469 0.186E-02 0.008954 0.169E-04 11518.3427
270 -231.526187 0.174E-03 0.540414 0.185E-02 0.008954 0.168E-04 11536.9196
271 -231.526196 0.173E-03 0.540509 0.185E-02 0.008955 0.168E-04 11553.4333
272 -231.526212 0.173E-03 0.540639 0.185E-02 0.008957 0.168E-04 11579.7418
273 -231.526199 0.173E-03 0.540524 0.184E-02 0.008955 0.168E-04 11582.5061
274 -231.526208 0.173E-03 0.540616 0.184E-02 0.008956 0.168E-04 11584.0196
275 -231.526200 0.172E-03 0.540514 0.183E-02 0.008955 0.167E-04 11605.5740
276 -231.526202 0.172E-03 0.540552 0.183E-02 0.008955 0.167E-04 11620.4440
277 -231.526204 0.171E-03 0.540553 0.182E-02 0.008956 0.166E-04 11645.5684
278 -231.526208 0.170E-03 0.540604 0.182E-02 0.008956 0.166E-04 11646.5825
279 -231.526195 0.170E-03 0.540456 0.182E-02 0.008955 0.166E-04 11660.1982
280 -231.526204 0.170E-03 0.540546 0.181E-02 0.008956 0.165E-04 11669.9282
281 -231.526220 0.170E-03 0.540697 0.181E-02 0.008958 0.165E-04 11686.0095
282 -231.526233 0.169E-03 0.540803 0.181E-02 0.008959 0.164E-04 11691.5297
283 -231.526239 0.169E-03 0.540872 0.180E-02 0.008960 0.164E-04 11695.7858
284 -231.526250 0.169E-03 0.540962 0.180E-02 0.008961 0.164E-04 11722.8567
285 -231.526245 0.168E-03 0.540909 0.179E-02 0.008960 0.163E-04 11732.0048
286 -231.526239 0.168E-03 0.540837 0.179E-02 0.008960 0.163E-04 11736.9795
287 -231.526232 0.167E-03 0.540748 0.178E-02 0.008959 0.162E-04 11755.0177
288 -231.526225 0.167E-03 0.540678 0.178E-02 0.008959 0.162E-04 11773.8417
289 -231.526230 0.166E-03 0.540735 0.177E-02 0.008959 0.161E-04 11779.6150
290 -231.526230 0.166E-03 0.540723 0.177E-02 0.008959 0.161E-04 11803.8780
292 -231.526245 0.166E-03 0.540862 0.176E-02 0.008961 0.161E-04 11819.9630
293 -231.526236 0.165E-03 0.540770 0.176E-02 0.008960 0.160E-04 11846.3018
294 -231.526233 0.165E-03 0.540741 0.176E-02 0.008959 0.160E-04 11869.3480
295 -231.526233 0.164E-03 0.540785 0.175E-02 0.008959 0.159E-04 11873.5615
296 -231.526229 0.164E-03 0.540748 0.174E-02 0.008959 0.159E-04 11887.8995
297 -231.526226 0.163E-03 0.540718 0.174E-02 0.008958 0.158E-04 11902.6518
298 -231.526234 0.163E-03 0.540811 0.174E-02 0.008959 0.158E-04 11920.1531
299 -231.526230 0.162E-03 0.540779 0.173E-02 0.008958 0.158E-04 11941.2761
300 -231.526223 0.162E-03 0.540711 0.173E-02 0.008958 0.157E-04 11945.5549
301 -231.526214 0.162E-03 0.540611 0.172E-02 0.008957 0.157E-04 11957.6637
302 -231.526236 0.163E-03 0.540856 0.173E-02 0.008959 0.158E-04 11972.0728
303 -231.526230 0.162E-03 0.540790 0.173E-02 0.008958 0.157E-04 11980.9680
304 -231.526219 0.162E-03 0.540683 0.173E-02 0.008957 0.157E-04 11985.5879
305 -231.526213 0.161E-03 0.540618 0.172E-02 0.008957 0.157E-04 12001.6543
306 -231.526223 0.161E-03 0.540719 0.172E-02 0.008958 0.157E-04 12019.5922
307 -231.526227 0.161E-03 0.540757 0.171E-02 0.008958 0.156E-04 12048.0941
308 -231.526233 0.160E-03 0.540807 0.171E-02 0.008959 0.156E-04 12063.8160
309 -231.526250 0.161E-03 0.540992 0.171E-02 0.008960 0.156E-04 12065.1655
310 -231.526250 0.160E-03 0.540987 0.171E-02 0.008960 0.155E-04 12091.6129
311 -231.526248 0.160E-03 0.540937 0.170E-02 0.008961 0.155E-04 12113.2877
312 -231.526250 0.159E-03 0.540961 0.170E-02 0.008961 0.155E-04 12131.6247
313 -231.526257 0.159E-03 0.541027 0.169E-02 0.008962 0.154E-04 12141.1252
314 -231.526256 0.158E-03 0.541001 0.169E-02 0.008962 0.154E-04 12148.9595
316 -231.526261 0.158E-03 0.541065 0.168E-02 0.008962 0.153E-04 12170.2206
317 -231.526257 0.157E-03 0.541030 0.168E-02 0.008962 0.153E-04 12198.6664
318 -231.526254 0.157E-03 0.540969 0.167E-02 0.008962 0.152E-04 12203.6431
319 -231.526243 0.157E-03 0.540867 0.167E-02 0.008961 0.152E-04 12216.6463
320 -231.526236 0.157E-03 0.540815 0.167E-02 0.008959 0.151E-04 12231.0355
322 -231.526235 0.156E-03 0.540798 0.166E-02 0.008960 0.150E-04 12259.0403
324 -231.526238 0.155E-03 0.540856 0.165E-02 0.008959 0.149E-04 12268.2686
325 -231.526248 0.155E-03 0.540971 0.165E-02 0.008960 0.149E-04 12286.5686
327 -231.526243 0.154E-03 0.540929 0.164E-02 0.008960 0.148E-04 12289.7761
328 -231.526251 0.154E-03 0.541016 0.164E-02 0.008961 0.148E-04 12314.9698
329 -231.526249 0.153E-03 0.540970 0.164E-02 0.008961 0.148E-04 12341.8103
330 -231.526256 0.153E-03 0.541051 0.163E-02 0.008961 0.147E-04 12346.0678
331 -231.526252 0.152E-03 0.541015 0.163E-02 0.008961 0.147E-04 12369.0532
332 -231.526261 0.152E-03 0.541089 0.163E-02 0.008962 0.147E-04 12370.8467
333 -231.526260 0.152E-03 0.541096 0.162E-02 0.008962 0.146E-04 12384.3115
335 -231.526275 0.151E-03 0.541235 0.162E-02 0.008963 0.146E-04 12402.2225
337 -231.526271 0.150E-03 0.541196 0.161E-02 0.008963 0.145E-04 12406.1919
338 -231.526271 0.150E-03 0.541196 0.160E-02 0.008963 0.145E-04 12412.8284
339 -231.526275 0.150E-03 0.541268 0.160E-02 0.008963 0.144E-04 12419.2009
340 -231.526279 0.149E-03 0.541312 0.159E-02 0.008963 0.144E-04 12429.8696
342 -231.526268 0.148E-03 0.541187 0.159E-02 0.008962 0.143E-04 12454.7790
343 -231.526270 0.148E-03 0.541211 0.158E-02 0.008963 0.143E-04 12465.1575
344 -231.526270 0.148E-03 0.541229 0.158E-02 0.008962 0.142E-04 12471.2177
345 -231.526282 0.148E-03 0.541373 0.158E-02 0.008964 0.142E-04 12473.0701
346 -231.526269 0.148E-03 0.541235 0.158E-02 0.008962 0.143E-04 12498.7769
347 -231.526283 0.148E-03 0.541370 0.158E-02 0.008964 0.143E-04 12512.3168
348 -231.526284 0.148E-03 0.541360 0.158E-02 0.008964 0.143E-04 12516.0173
349 -231.526283 0.147E-03 0.541372 0.157E-02 0.008964 0.142E-04 12526.9099
350 -231.526289 0.147E-03 0.541416 0.157E-02 0.008964 0.142E-04 12549.6314
351 -231.526300 0.143E-03 0.541502 0.154E-02 0.008966 0.138E-04 12558.3628
352 -231.526291 0.143E-03 0.541410 0.154E-02 0.008965 0.137E-04 12573.5609
353 -231.526292 0.143E-03 0.541397 0.153E-02 0.008965 0.137E-04 12576.6739
354 -231.526287 0.142E-03 0.541344 0.153E-02 0.008965 0.137E-04 12578.4582
355 -231.526292 0.142E-03 0.541390 0.152E-02 0.008965 0.136E-04 12583.7619
356 -231.526294 0.141E-03 0.541422 0.152E-02 0.008965 0.136E-04 12590.8406
357 -231.526288 0.141E-03 0.541364 0.152E-02 0.008965 0.136E-04 12612.8113
358 -231.526277 0.141E-03 0.541272 0.152E-02 0.008964 0.136E-04 12616.6487
359 -231.526282 0.141E-03 0.541309 0.151E-02 0.008964 0.136E-04 12635.7777
360 -231.526279 0.141E-03 0.541269 0.151E-02 0.008964 0.135E-04 12647.0011
361 -231.526280 0.140E-03 0.541285 0.150E-02 0.008964 0.135E-04 12671.3790
362 -231.526277 0.140E-03 0.541250 0.150E-02 0.008964 0.135E-04 12686.1103
363 -231.526281 0.139E-03 0.541316 0.150E-02 0.008964 0.134E-04 12689.6148
364 -231.526282 0.139E-03 0.541351 0.149E-02 0.008964 0.134E-04 12707.9017
365 -231.526273 0.139E-03 0.541263 0.149E-02 0.008963 0.134E-04 12714.8646
367 -231.526279 0.139E-03 0.541302 0.149E-02 0.008963 0.134E-04 12724.7702
368 -231.526280 0.138E-03 0.541313 0.148E-02 0.008964 0.133E-04 12730.2118
369 -231.526274 0.138E-03 0.541246 0.148E-02 0.008963 0.133E-04 12741.2991
370 -231.526275 0.138E-03 0.541257 0.148E-02 0.008963 0.133E-04 12748.1100
371 -231.526284 0.138E-03 0.541325 0.148E-02 0.008964 0.133E-04 12772.6649
372 -231.526282 0.137E-03 0.541302 0.147E-02 0.008964 0.132E-04 12790.6828
373 -231.526286 0.137E-03 0.541328 0.147E-02 0.008965 0.132E-04 12799.9360
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
8.964835432907761E-003
-------
.. >>>>> [ RES MEM : 5.319492 GB ] [ VIRT MEM : 16.381466 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18561.456510 s ] [ CPU TIME: 2361701.483472 s ] <<<<< ..
* Number of generators 2621423
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.317047 GB ] [ VIRT MEM : 16.381470 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18561.520470 s ] [ CPU TIME: 2361709.670882 s ] <<<<< ..
* Number of selectors 2621423
* pt2_n_tasks_max 263
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9153891221605323
Summary at N_det = 2621440
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.45769791
# PT2 -0.06858851 0.00013687
# rPT2 -0.06797909 0.00013565
#
# E+PT2 -231.52628642 0.00013687
# E+rPT2 -231.52567700 0.00013565
# ============ =============================
N_det = 2621440
N_states = 1
* State 1
< S^2 > = 3.176528569760827E-003
E = -231.457697905621
Variance = 0.541328116405900 +/- 1.467530596921144E-003
PT norm = 9.468281487634259E-002 +/- 6.975982788861402E-005
PT2 = -6.858851298027591E-002 +/- 1.368670868250223E-004
rPT2 = -6.797909161110380E-002 +/- 1.356509979520723E-004
E+PT2 = -231.526286418602 +/- 1.368670868250223E-004
E+rPT2 = -231.525676997233 +/- 1.356509979520723E-004
-----
Energy components
=================
State 1
---------
Vnn = 203.879818464995
Ven = -945.299972428622
Vee = 278.680148080981
Vecp = 0.000000000000000E+000
T = 231.282307977026
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0748 -231.58518933
-0.0824 -231.58033640
-0.0902 -231.58014536
-0.0992 -231.58086594
-0.1109 -231.58012188
-0.1275 -231.57801726
-0.1507 -231.57512313
=========== ===================
* Number of unique alpha determinants 384819
* Number of unique beta determinants 384821
.. >>>>> [ RES MEM : 5.124607 GB ] [ VIRT MEM : 17.102566 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18653.243250 s ] [ CPU TIME: 2373086.308139 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 5242880
* Number of threads for diagonalization 128
* Memory(Gb) 9.363793604075909
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -231.4576979056 0.003177 0.168E-02
1 -231.4698874499 0.003133 0.224E-03
2 -231.4702136439 0.003279 0.201E-04
3 -231.4702690332 0.003346 0.238E-05
4 -231.4702830421 0.003365 0.682E-06
5 -231.4702878112 0.003370 0.219E-06
6 -231.4702891595 0.003375 0.538E-07
7 -231.4702894829 0.003377 0.128E-07
8 -231.4702895547 0.003378 0.316E-08
9 -231.4702895728 0.003379 0.815E-09
10 -231.4702895777 0.003380 0.228E-09
11 -231.4702895790 0.003380 0.621E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 11.226929 GB ] [ VIRT MEM : 24.571358 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19639.932852 s ] [ CPU TIME: 2496296.961897 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.523758 GB ] [ VIRT MEM : 17.524467 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19640.421431 s ] [ CPU TIME: 2496309.337897 s ] <<<<< ..
* Energy of state 1 -231.4702895790287
* S^2 of state 1 0.3380452975486541E-02
* Saved determinants 5242880
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 5.079029 GB ] [ VIRT MEM : 17.051769 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19669.910763 s ] [ CPU TIME: 2496604.853635 s ] <<<<< ..
* Number of generators 5242854
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.291733 GB ] [ VIRT MEM : 17.266624 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19671.461460 s ] [ CPU TIME: 2496745.978587 s ] <<<<< ..
* Number of selectors 5242854
* pt2_n_tasks_max 525
* PT2 Energy denominator -231.4702895790287
.. >>>>> [ RES MEM : 6.073009 GB ] [ VIRT MEM : 18.090858 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19673.324260 s ] [ CPU TIME: 2496976.991592 s ] <<<<< ..
* Number of generators 5242854
* Number of comb teeth 100
.. >>>>> [ RES MEM : 6.111832 GB ] [ VIRT MEM : 18.129925 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19673.398212 s ] [ CPU TIME: 2496980.566089 s ] <<<<< ..
* Number of selectors 5242854
* pt2_n_tasks_max 525
* Number of tasks 5746485
* Number of fragmented tasks 13132
* Number of threads for PT2 128
* Memory (Gb) 73.36915571458638
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -231.531176 0.957E-03 0.492409 0.131E-01 0.007798 0.710E-04 4923.0384
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628 -231.531791 0.128E-03 0.494627 0.137E-02 0.007895 0.122E-04 44093.6345
629 -231.531783 0.128E-03 0.494535 0.137E-02 0.007894 0.123E-04 44101.1801
630 -231.531775 0.128E-03 0.494451 0.137E-02 0.007893 0.123E-04 44117.7466
631 -231.531781 0.128E-03 0.494513 0.137E-02 0.007894 0.123E-04 44119.5578
632 -231.531783 0.128E-03 0.494519 0.137E-02 0.007894 0.122E-04 44146.4947
633 -231.531778 0.128E-03 0.494473 0.137E-02 0.007894 0.122E-04 44176.6265
635 -231.531775 0.127E-03 0.494438 0.136E-02 0.007894 0.122E-04 44180.2042
636 -231.531776 0.127E-03 0.494449 0.136E-02 0.007894 0.122E-04 44184.8461
637 -231.531769 0.127E-03 0.494373 0.136E-02 0.007893 0.122E-04 44193.2916
638 -231.531772 0.127E-03 0.494396 0.136E-02 0.007893 0.121E-04 44236.8877
639 -231.531782 0.127E-03 0.494519 0.136E-02 0.007894 0.122E-04 44270.6723
640 -231.531774 0.127E-03 0.494436 0.136E-02 0.007893 0.122E-04 44300.9574
641 -231.531771 0.127E-03 0.494408 0.136E-02 0.007893 0.121E-04 44307.5460
642 -231.531771 0.127E-03 0.494409 0.136E-02 0.007893 0.121E-04 44321.5244
643 -231.531772 0.126E-03 0.494420 0.136E-02 0.007893 0.121E-04 44328.2059
644 -231.531768 0.126E-03 0.494382 0.136E-02 0.007893 0.121E-04 44336.6189
645 -231.531776 0.126E-03 0.494465 0.136E-02 0.007893 0.121E-04 44379.4654
646 -231.531786 0.127E-03 0.494578 0.136E-02 0.007894 0.121E-04 44388.8312
647 -231.531790 0.126E-03 0.494623 0.136E-02 0.007895 0.121E-04 44398.9656
648 -231.531785 0.126E-03 0.494579 0.136E-02 0.007894 0.121E-04 44409.8693
649 -231.531788 0.126E-03 0.494595 0.136E-02 0.007895 0.121E-04 44414.5533
650 -231.531785 0.126E-03 0.494559 0.135E-02 0.007894 0.121E-04 44419.2116
651 -231.531790 0.126E-03 0.494610 0.135E-02 0.007895 0.120E-04 44442.6159
652 -231.531788 0.126E-03 0.494585 0.135E-02 0.007895 0.120E-04 44444.3479
653 -231.531788 0.125E-03 0.494574 0.135E-02 0.007895 0.120E-04 44465.1853
655 -231.531787 0.125E-03 0.494564 0.134E-02 0.007895 0.119E-04 44467.8344
656 -231.531779 0.125E-03 0.494480 0.134E-02 0.007894 0.119E-04 44495.8327
657 -231.531785 0.125E-03 0.494557 0.134E-02 0.007894 0.119E-04 44526.6715
658 -231.531793 0.125E-03 0.494650 0.134E-02 0.007895 0.119E-04 44538.5571
659 -231.531789 0.125E-03 0.494612 0.134E-02 0.007895 0.119E-04 44553.3208
661 -231.531798 0.124E-03 0.494713 0.134E-02 0.007896 0.119E-04 44591.3898
662 -231.531797 0.124E-03 0.494706 0.134E-02 0.007895 0.119E-04 44611.9174
663 -231.531798 0.124E-03 0.494719 0.134E-02 0.007895 0.119E-04 44623.9837
664 -231.531794 0.124E-03 0.494686 0.133E-02 0.007895 0.118E-04 44647.9654
665 -231.531798 0.124E-03 0.494703 0.133E-02 0.007895 0.118E-04 44653.8933
666 -231.531809 0.124E-03 0.494823 0.134E-02 0.007897 0.119E-04 44678.2882
667 -231.531809 0.124E-03 0.494814 0.133E-02 0.007897 0.119E-04 44681.3435
668 -231.531820 0.124E-03 0.494911 0.134E-02 0.007898 0.119E-04 44684.1579
669 -231.531816 0.124E-03 0.494864 0.133E-02 0.007898 0.119E-04 44729.0400
670 -231.531816 0.124E-03 0.494871 0.133E-02 0.007897 0.119E-04 44738.6143
671 -231.531819 0.124E-03 0.494903 0.133E-02 0.007898 0.119E-04 44739.7855
672 -231.531814 0.124E-03 0.494865 0.133E-02 0.007897 0.119E-04 44769.2016
673 -231.531811 0.124E-03 0.494825 0.133E-02 0.007897 0.118E-04 44775.0612
674 -231.531811 0.123E-03 0.494819 0.133E-02 0.007897 0.118E-04 44790.0353
677 -231.531819 0.123E-03 0.494898 0.132E-02 0.007898 0.118E-04 44798.7952
678 -231.531818 0.123E-03 0.494888 0.132E-02 0.007898 0.118E-04 44819.7962
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
7.897698881371866E-003
-------
.. >>>>> [ RES MEM : 7.409794 GB ] [ VIRT MEM : 18.692543 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 64529.416366 s ] [ CPU TIME: 8216953.513072 s ] <<<<< ..
* Number of generators 5242854
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.411541 GB ] [ VIRT MEM : 18.692543 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 64529.527496 s ] [ CPU TIME: 8216953.624069 s ] <<<<< ..
* Number of selectors 5242854
* pt2_n_tasks_max 525
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9245495967188782
Summary at N_det = 5242880
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.47028958
# PT2 -0.06152836 0.00012293
# rPT2 -0.06104623 0.00012196
#
# E+PT2 -231.53181794 0.00012293
# E+rPT2 -231.53133581 0.00012196
# ============ =============================
N_det = 5242880
N_states = 1
* State 1
< S^2 > = 3.380452975486541E-003
E = -231.470289579029
Variance = 0.494888240026782 +/- 1.320488037420668E-003
PT norm = 8.886899842673972E-002 +/- 6.625858186421214E-005
PT2 = -6.152835727963786E-002 +/- 1.229280219001891E-004
rPT2 = -6.104623251737343E-002 +/- 1.219647807873977E-004
E+PT2 = -231.531817936308 +/- 1.229280219001891E-004
E+rPT2 = -231.531335811546 +/- 1.219647807873977E-004
-----
Energy components
=================
State 1
---------
Vnn = 203.879818464995
Ven = -945.316160805801
Vee = 278.657377196544
Vecp = 0.000000000000000E+000
T = 231.308675565234
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0680 -231.58116364
-0.0748 -231.58301499
-0.0824 -231.58108319
-0.0902 -231.58072441
-0.0992 -231.58106324
-0.1109 -231.58045835
-0.1275 -231.57871400
=========== ===================
* Number of unique alpha determinants 644868
* Number of unique beta determinants 644853
.. >>>>> [ RES MEM : 7.935345 GB ] [ VIRT MEM : 20.812359 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 64977.985994 s ] [ CPU TIME: 8267263.464282 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) 18.07251315191388
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -231.4702895790 0.003380 0.162E-02
1 -231.4823163010 0.003247 0.204E-03
2 -231.4826419224 0.003399 0.185E-04
3 -231.4826933816 0.003462 0.218E-05
4 -231.4827061279 0.003478 0.606E-06
5 -231.4827104051 0.003479 0.202E-06
6 -231.4827116981 0.003482 0.538E-07
7 -231.4827120337 0.003484 0.131E-07
8 -231.4827121103 0.003485 0.340E-08
9 -231.4827121298 0.003486 0.958E-09
10 -231.4827121356 0.003487 0.292E-09
11 -231.4827121374 0.003488 0.873E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 19.268002 GB ] [ VIRT MEM : 34.820179 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 69889.446576 s ] [ CPU TIME: 8828408.914920 s ] <<<<< ..
.. >>>>> [ RES MEM : 7.783569 GB ] [ VIRT MEM : 20.640472 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 69890.552044 s ] [ CPU TIME: 8828418.539794 s ] <<<<< ..
* Energy of state 1 -231.4827121374353
* S^2 of state 1 0.3487868930601245E-02
* Saved determinants 10485760
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 7.775517 GB ] [ VIRT MEM : 20.640472 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 69960.013167 s ] [ CPU TIME: 8829025.419968 s ] <<<<< ..
* Number of generators 10485718
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.620956 GB ] [ VIRT MEM : 19.706905 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 69963.427753 s ] [ CPU TIME: 8829245.413173 s ] <<<<< ..
* Number of selectors 10485718
* pt2_n_tasks_max 870
* PT2 Energy denominator -231.4827121374353
.. >>>>> [ RES MEM : 9.271179 GB ] [ VIRT MEM : 21.445206 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 69968.182067 s ] [ CPU TIME: 8829733.554793 s ] <<<<< ..
* Number of generators 10485718
* Number of comb teeth 100
.. >>>>> [ RES MEM : 9.271179 GB ] [ VIRT MEM : 21.445206 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 69968.443861 s ] [ CPU TIME: 8829733.816348 s ] <<<<< ..
* Number of selectors 10485718
* pt2_n_tasks_max 870
* Number of tasks 11266150
* Number of fragmented tasks 13936
* Number of threads for PT2 128
* Memory (Gb) 73.96371442772448
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -231.538417 0.256E-02 0.465537 0.321E-01 0.006935 0.198E-03 10356.0529
4 -231.537739 0.187E-02 0.457468 0.233E-01 0.006879 0.146E-03 12500.4756
5 -231.536784 0.175E-02 0.447305 0.207E-01 0.006785 0.149E-03 14350.5823
6 -231.537656 0.169E-02 0.455546 0.188E-01 0.006877 0.156E-03 16089.1083
7 -231.538631 0.174E-02 0.465471 0.189E-01 0.006970 0.162E-03 17485.6749
8 -231.538434 0.151E-02 0.463037 0.164E-01 0.006954 0.140E-03 19170.4904
9 -231.538612 0.134E-02 0.465628 0.147E-01 0.006965 0.124E-03 20814.8548
10 -231.538046 0.133E-02 0.459221 0.146E-01 0.006916 0.121E-03 21190.0190
11 -231.538033 0.120E-02 0.459715 0.132E-01 0.006908 0.110E-03 21578.9747
12 -231.537932 0.111E-02 0.457998 0.122E-01 0.006905 0.103E-03 22672.1202
13 -231.537844 0.102E-02 0.456662 0.113E-01 0.006903 0.943E-04 23034.0173
14 -231.538239 0.103E-02 0.460113 0.110E-01 0.006946 0.976E-04 24295.1831
15 -231.538304 0.944E-03 0.459893 0.102E-01 0.006961 0.903E-04 25029.6095
16 -231.538349 0.883E-03 0.460372 0.951E-02 0.006965 0.845E-04 25148.0770
17 -231.538581 0.861E-03 0.462213 0.912E-02 0.006992 0.840E-04 25467.1067
18 -231.538449 0.822E-03 0.460792 0.871E-02 0.006980 0.801E-04 26217.0998
19 -231.538316 0.789E-03 0.459752 0.830E-02 0.006964 0.774E-04 27650.6056
20 -231.538399 0.752E-03 0.460085 0.787E-02 0.006978 0.748E-04 29083.0059
21 -231.538192 0.743E-03 0.457724 0.785E-02 0.006959 0.733E-04 29264.9101
22 -231.538270 0.713E-03 0.458519 0.752E-02 0.006967 0.703E-04 29742.0842
23 -231.538352 0.686E-03 0.459478 0.725E-02 0.006974 0.675E-04 30095.6243
24 -231.538205 0.673E-03 0.457749 0.715E-02 0.006963 0.655E-04 30682.9367
25 -231.538100 0.657E-03 0.456727 0.696E-02 0.006951 0.644E-04 31035.4130
26 -231.538188 0.638E-03 0.457918 0.679E-02 0.006958 0.624E-04 31254.9948
27 -231.537972 0.651E-03 0.455802 0.687E-02 0.006936 0.642E-04 32529.1383
28 -231.537991 0.630E-03 0.456243 0.665E-02 0.006933 0.623E-04 33638.7754
29 -231.538136 0.625E-03 0.457905 0.663E-02 0.006946 0.614E-04 34764.9712
30 -231.538132 0.604E-03 0.457728 0.641E-02 0.006946 0.593E-04 35746.1838
31 -231.538107 0.587E-03 0.457000 0.628E-02 0.006949 0.575E-04 36038.8123
32 -231.538052 0.571E-03 0.456297 0.612E-02 0.006946 0.558E-04 37062.1432
33 -231.538004 0.555E-03 0.456029 0.593E-02 0.006937 0.547E-04 37471.4873
34 -231.537992 0.542E-03 0.455778 0.580E-02 0.006938 0.533E-04 38596.6061
35 -231.537947 0.528E-03 0.455283 0.565E-02 0.006933 0.520E-04 38921.0792
36 -231.537958 0.513E-03 0.455568 0.550E-02 0.006933 0.505E-04 39245.2618
37 -231.538036 0.505E-03 0.456163 0.538E-02 0.006942 0.501E-04 39504.7198
38 -231.537984 0.494E-03 0.455531 0.527E-02 0.006938 0.489E-04 39716.2201
39 -231.537838 0.494E-03 0.453882 0.530E-02 0.006925 0.485E-04 40144.4154
40 -231.537699 0.501E-03 0.452338 0.539E-02 0.006912 0.489E-04 40535.5297
41 -231.537658 0.490E-03 0.451780 0.529E-02 0.006909 0.478E-04 41262.8083
42 -231.537659 0.478E-03 0.451604 0.516E-02 0.006912 0.467E-04 41990.9452
43 -231.537587 0.470E-03 0.450985 0.507E-02 0.006904 0.456E-04 42949.6187
44 -231.537515 0.465E-03 0.450247 0.501E-02 0.006897 0.452E-04 43145.0220
45 -231.537369 0.477E-03 0.448703 0.512E-02 0.006883 0.465E-04 43604.2408
46 -231.537429 0.471E-03 0.449338 0.505E-02 0.006889 0.459E-04 43757.0019
47 -231.537504 0.467E-03 0.449925 0.498E-02 0.006898 0.459E-04 44513.0943
48 -231.537432 0.464E-03 0.449269 0.493E-02 0.006890 0.460E-04 44778.5682
49 -231.537444 0.454E-03 0.449400 0.483E-02 0.006890 0.448E-04 45124.2712
50 -231.537507 0.450E-03 0.450188 0.480E-02 0.006895 0.442E-04 45543.7947
51 -231.537603 0.450E-03 0.451246 0.482E-02 0.006904 0.439E-04 45933.4213
52 -231.537743 0.463E-03 0.452781 0.497E-02 0.006917 0.450E-04 46242.1332
53 -231.537682 0.458E-03 0.452193 0.491E-02 0.006910 0.446E-04 46443.1155
54 -231.537645 0.451E-03 0.451717 0.484E-02 0.006908 0.439E-04 46756.8490
55 -231.537591 0.446E-03 0.451104 0.479E-02 0.006903 0.433E-04 47034.3887
56 -231.537503 0.447E-03 0.450316 0.477E-02 0.006893 0.437E-04 47213.6215
57 -231.537467 0.437E-03 0.449947 0.468E-02 0.006890 0.426E-04 47318.8358
58 -231.537465 0.430E-03 0.449878 0.460E-02 0.006891 0.419E-04 47710.8943
59 -231.537427 0.424E-03 0.449488 0.454E-02 0.006887 0.414E-04 47827.5047
60 -231.537390 0.419E-03 0.449065 0.448E-02 0.006883 0.409E-04 48058.4107
61 -231.537333 0.416E-03 0.448427 0.445E-02 0.006878 0.405E-04 48302.5891
62 -231.537344 0.409E-03 0.448534 0.439E-02 0.006879 0.398E-04 48540.3246
63 -231.537361 0.403E-03 0.448720 0.432E-02 0.006880 0.392E-04 48880.0936
64 -231.537330 0.398E-03 0.448404 0.426E-02 0.006877 0.387E-04 49003.2628
65 -231.537427 0.404E-03 0.449353 0.430E-02 0.006888 0.396E-04 49193.8671
66 -231.537366 0.402E-03 0.448700 0.429E-02 0.006882 0.394E-04 49294.4461
67 -231.537434 0.402E-03 0.449641 0.433E-02 0.006886 0.391E-04 49474.3219
68 -231.537371 0.401E-03 0.448979 0.431E-02 0.006880 0.390E-04 49748.6175
69 -231.537314 0.398E-03 0.448526 0.427E-02 0.006873 0.388E-04 50052.1462
70 -231.537288 0.393E-03 0.448297 0.421E-02 0.006869 0.384E-04 50101.8431
71 -231.537300 0.387E-03 0.448464 0.416E-02 0.006870 0.378E-04 50398.4600
72 -231.537357 0.386E-03 0.449055 0.414E-02 0.006876 0.377E-04 50415.0144
73 -231.537320 0.383E-03 0.448580 0.411E-02 0.006873 0.373E-04 50529.5681
74 -231.537254 0.383E-03 0.447897 0.411E-02 0.006867 0.373E-04 50812.2896
75 -231.537314 0.383E-03 0.448588 0.412E-02 0.006872 0.372E-04 50939.7277
76 -231.537303 0.377E-03 0.448458 0.406E-02 0.006871 0.365E-04 51103.2856
77 -231.537372 0.378E-03 0.449324 0.410E-02 0.006876 0.364E-04 51373.3223
78 -231.537415 0.376E-03 0.449739 0.407E-02 0.006881 0.362E-04 51592.3142
79 -231.537382 0.371E-03 0.449334 0.402E-02 0.006878 0.358E-04 51631.9356
80 -231.537429 0.369E-03 0.449898 0.401E-02 0.006882 0.356E-04 51914.4106
81 -231.537388 0.367E-03 0.449422 0.398E-02 0.006878 0.353E-04 52015.9381
82 -231.537351 0.365E-03 0.449116 0.395E-02 0.006874 0.351E-04 52216.1133
83 -231.537357 0.360E-03 0.449174 0.390E-02 0.006874 0.347E-04 52266.3437
84 -231.537407 0.359E-03 0.449670 0.388E-02 0.006879 0.346E-04 52494.2995
85 -231.537397 0.355E-03 0.449553 0.384E-02 0.006878 0.342E-04 52654.0003
86 -231.537366 0.352E-03 0.449217 0.381E-02 0.006875 0.340E-04 52896.3240
87 -231.537370 0.348E-03 0.449260 0.377E-02 0.006876 0.336E-04 53124.5543
88 -231.537311 0.345E-03 0.448616 0.373E-02 0.006871 0.334E-04 53134.5197
89 -231.537323 0.342E-03 0.448768 0.369E-02 0.006872 0.330E-04 53321.6497
90 -231.537329 0.338E-03 0.448759 0.365E-02 0.006873 0.327E-04 53365.6978
91 -231.537321 0.334E-03 0.448605 0.361E-02 0.006873 0.323E-04 53651.5840
92 -231.537350 0.332E-03 0.449073 0.360E-02 0.006874 0.320E-04 53799.4354
93 -231.537347 0.328E-03 0.448974 0.357E-02 0.006874 0.317E-04 53994.1528
94 -231.537335 0.325E-03 0.448828 0.353E-02 0.006873 0.313E-04 54050.5004
95 -231.537363 0.320E-03 0.449015 0.348E-02 0.006877 0.310E-04 54145.2609
96 -231.537370 0.317E-03 0.449048 0.344E-02 0.006878 0.307E-04 54340.7675
97 -231.537330 0.316E-03 0.448750 0.342E-02 0.006873 0.308E-04 54574.7559
98 -231.537294 0.315E-03 0.448380 0.340E-02 0.006870 0.307E-04 54675.1686
100 -231.537330 0.314E-03 0.448814 0.340E-02 0.006873 0.305E-04 54830.1794
101 -231.537334 0.311E-03 0.448889 0.336E-02 0.006873 0.302E-04 54909.2253
102 -231.537315 0.307E-03 0.448700 0.332E-02 0.006871 0.297E-04 54923.6661
103 -231.537332 0.304E-03 0.448863 0.329E-02 0.006873 0.295E-04 55160.0284
104 -231.537263 0.309E-03 0.448115 0.334E-02 0.006866 0.299E-04 55400.4947
105 -231.537255 0.306E-03 0.448042 0.331E-02 0.006865 0.296E-04 55630.3957
106 -231.537324 0.311E-03 0.448793 0.337E-02 0.006872 0.300E-04 55631.9611
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603 -231.537178 0.143E-03 0.446926 0.153E-02 0.006864 0.139E-04 84128.0863
606 -231.537176 0.143E-03 0.446899 0.152E-02 0.006864 0.138E-04 84137.6631
607 -231.537175 0.142E-03 0.446900 0.152E-02 0.006864 0.138E-04 84144.1509
608 -231.537175 0.142E-03 0.446899 0.152E-02 0.006864 0.138E-04 84148.0425
611 -231.537166 0.142E-03 0.446804 0.151E-02 0.006863 0.137E-04 84165.4569
612 -231.537159 0.142E-03 0.446717 0.151E-02 0.006862 0.137E-04 84174.1963
614 -231.537176 0.143E-03 0.446903 0.153E-02 0.006864 0.139E-04 84176.3497
616 -231.537187 0.144E-03 0.447013 0.153E-02 0.006865 0.140E-04 84186.0875
617 -231.537178 0.144E-03 0.446916 0.153E-02 0.006864 0.140E-04 84187.7196
618 -231.537183 0.144E-03 0.446965 0.153E-02 0.006865 0.140E-04 84192.6266
619 -231.537184 0.144E-03 0.446975 0.153E-02 0.006865 0.139E-04 84196.5470
622 -231.537208 0.144E-03 0.447226 0.153E-02 0.006867 0.139E-04 84208.6712
624 -231.537202 0.143E-03 0.447160 0.153E-02 0.006867 0.139E-04 84215.5238
625 -231.537199 0.143E-03 0.447132 0.153E-02 0.006866 0.139E-04 84223.8302
626 -231.537201 0.143E-03 0.447168 0.152E-02 0.006866 0.139E-04 84228.3543
627 -231.537200 0.143E-03 0.447158 0.152E-02 0.006866 0.139E-04 84236.1553
630 -231.537195 0.142E-03 0.447079 0.151E-02 0.006866 0.138E-04 84240.4279
632 -231.537188 0.142E-03 0.447024 0.151E-02 0.006865 0.138E-04 84244.0372
637 -231.537194 0.141E-03 0.447079 0.150E-02 0.006866 0.137E-04 84248.7759
638 -231.537191 0.141E-03 0.447047 0.150E-02 0.006866 0.137E-04 84267.9847
639 -231.537190 0.141E-03 0.447029 0.150E-02 0.006866 0.137E-04 84277.8061
640 -231.537181 0.141E-03 0.446937 0.150E-02 0.006865 0.137E-04 84282.1599
641 -231.537181 0.140E-03 0.446947 0.149E-02 0.006865 0.136E-04 84292.5965
648 -231.537201 0.141E-03 0.447146 0.150E-02 0.006867 0.137E-04 84293.7802
651 -231.537210 0.141E-03 0.447246 0.150E-02 0.006867 0.137E-04 84309.3887
652 -231.537217 0.141E-03 0.447323 0.150E-02 0.006868 0.136E-04 84312.3394
656 -231.537238 0.141E-03 0.447525 0.149E-02 0.006870 0.136E-04 84320.5212
657 -231.537243 0.140E-03 0.447578 0.149E-02 0.006871 0.136E-04 84336.3670
661 -231.537239 0.140E-03 0.447525 0.149E-02 0.006870 0.136E-04 84339.7961
665 -231.537252 0.140E-03 0.447657 0.149E-02 0.006872 0.136E-04 84341.5432
666 -231.537251 0.140E-03 0.447639 0.148E-02 0.006872 0.136E-04 84346.9935
667 -231.537252 0.139E-03 0.447663 0.148E-02 0.006872 0.136E-04 84357.2883
669 -231.537252 0.139E-03 0.447667 0.148E-02 0.006872 0.135E-04 84364.6381
670 -231.537246 0.139E-03 0.447604 0.148E-02 0.006871 0.135E-04 84369.2200
672 -231.537239 0.139E-03 0.447528 0.148E-02 0.006870 0.135E-04 84375.1674
674 -231.537244 0.139E-03 0.447607 0.147E-02 0.006871 0.135E-04 84376.7491
678 -231.537220 0.137E-03 0.447350 0.146E-02 0.006868 0.133E-04 84384.7741
679 -231.537221 0.137E-03 0.447346 0.146E-02 0.006869 0.133E-04 84387.7566
682 -231.537236 0.137E-03 0.447484 0.146E-02 0.006870 0.133E-04 84404.5379
683 -231.537233 0.137E-03 0.447456 0.145E-02 0.006870 0.133E-04 84409.5552
684 -231.537232 0.137E-03 0.447445 0.145E-02 0.006870 0.133E-04 84417.5479
685 -231.537232 0.136E-03 0.447442 0.145E-02 0.006870 0.133E-04 84425.6437
689 -231.537219 0.136E-03 0.447321 0.144E-02 0.006868 0.132E-04 84441.8961
690 -231.537215 0.136E-03 0.447278 0.144E-02 0.006868 0.132E-04 84443.1510
698 -231.537210 0.135E-03 0.447211 0.143E-02 0.006868 0.131E-04 84452.0042
700 -231.537213 0.134E-03 0.447250 0.143E-02 0.006868 0.131E-04 84460.2121
702 -231.537213 0.134E-03 0.447245 0.142E-02 0.006868 0.130E-04 84467.7830
706 -231.537201 0.133E-03 0.447109 0.142E-02 0.006867 0.130E-04 84471.8992
707 -231.537204 0.133E-03 0.447139 0.141E-02 0.006867 0.130E-04 84476.9501
709 -231.537211 0.134E-03 0.447226 0.142E-02 0.006868 0.130E-04 84481.2223
710 -231.537210 0.134E-03 0.447207 0.142E-02 0.006868 0.130E-04 84490.2487
711 -231.537208 0.133E-03 0.447192 0.142E-02 0.006868 0.130E-04 84491.7322
713 -231.537209 0.133E-03 0.447199 0.141E-02 0.006868 0.129E-04 84500.2712
715 -231.537200 0.133E-03 0.447096 0.141E-02 0.006867 0.129E-04 84506.9000
718 -231.537175 0.133E-03 0.446833 0.141E-02 0.006864 0.129E-04 84517.6896
719 -231.537171 0.133E-03 0.446805 0.141E-02 0.006864 0.129E-04 84525.6857
720 -231.537177 0.132E-03 0.446877 0.140E-02 0.006864 0.129E-04 84528.8670
725 -231.537189 0.132E-03 0.447011 0.141E-02 0.006865 0.129E-04 84539.8288
730 -231.537189 0.132E-03 0.447024 0.140E-02 0.006865 0.128E-04 84552.1490
734 -231.537194 0.131E-03 0.447069 0.139E-02 0.006866 0.127E-04 84554.8371
738 -231.537187 0.131E-03 0.446980 0.139E-02 0.006865 0.127E-04 84565.6187
739 -231.537192 0.131E-03 0.447026 0.139E-02 0.006866 0.127E-04 84567.2343
741 -231.537193 0.130E-03 0.447039 0.138E-02 0.006866 0.127E-04 84578.1951
743 -231.537191 0.130E-03 0.447014 0.138E-02 0.006866 0.126E-04 84583.8158
744 -231.537188 0.130E-03 0.446993 0.138E-02 0.006866 0.126E-04 84589.4465
746 -231.537189 0.130E-03 0.447006 0.138E-02 0.006866 0.126E-04 84598.6690
747 -231.537197 0.130E-03 0.447074 0.138E-02 0.006866 0.126E-04 84601.2351
749 -231.537207 0.129E-03 0.447176 0.137E-02 0.006868 0.126E-04 84616.3872
758 -231.537201 0.128E-03 0.447132 0.136E-02 0.006867 0.125E-04 84631.8301
762 -231.537209 0.128E-03 0.447232 0.136E-02 0.006867 0.124E-04 84638.6130
767 -231.537203 0.127E-03 0.447160 0.135E-02 0.006867 0.124E-04 84647.4828
768 -231.537211 0.127E-03 0.447256 0.135E-02 0.006867 0.124E-04 84649.6367
770 -231.537233 0.127E-03 0.447476 0.135E-02 0.006870 0.123E-04 84662.1692
771 -231.537231 0.127E-03 0.447445 0.135E-02 0.006870 0.123E-04 84664.5476
775 -231.537226 0.126E-03 0.447394 0.134E-02 0.006869 0.123E-04 84679.8229
781 -231.537242 0.126E-03 0.447586 0.134E-02 0.006870 0.123E-04 84686.4432
785 -231.537236 0.126E-03 0.447534 0.134E-02 0.006870 0.122E-04 84695.9358
786 -231.537230 0.126E-03 0.447471 0.134E-02 0.006869 0.122E-04 84697.2693
790 -231.537228 0.125E-03 0.447442 0.133E-02 0.006869 0.122E-04 84698.6192
791 -231.537230 0.125E-03 0.447459 0.133E-02 0.006869 0.122E-04 84711.1564
793 -231.537228 0.125E-03 0.447443 0.133E-02 0.006869 0.121E-04 84712.5663
796 -231.537240 0.125E-03 0.447558 0.132E-02 0.006870 0.121E-04 84725.0146
797 -231.537242 0.125E-03 0.447576 0.132E-02 0.006870 0.121E-04 84729.3179
799 -231.537251 0.124E-03 0.447661 0.132E-02 0.006871 0.121E-04 84734.8933
801 -231.537254 0.124E-03 0.447694 0.132E-02 0.006872 0.121E-04 84744.6459
802 -231.537252 0.124E-03 0.447670 0.132E-02 0.006872 0.121E-04 84745.7584
805 -231.537257 0.124E-03 0.447721 0.131E-02 0.006872 0.120E-04 84759.0838
807 -231.537256 0.124E-03 0.447720 0.131E-02 0.006872 0.120E-04 84760.2878
810 -231.537266 0.123E-03 0.447826 0.131E-02 0.006873 0.120E-04 84775.6999
814 -231.537278 0.123E-03 0.447948 0.131E-02 0.006874 0.120E-04 84777.4812
818 -231.537265 0.123E-03 0.447806 0.130E-02 0.006873 0.119E-04 84782.6413
821 -231.537262 0.122E-03 0.447772 0.130E-02 0.006873 0.119E-04 84787.4218
823 -231.537257 0.122E-03 0.447709 0.130E-02 0.006872 0.119E-04 84792.5982
824 -231.537261 0.122E-03 0.447755 0.130E-02 0.006872 0.119E-04 84794.5762
831 -231.537262 0.121E-03 0.447729 0.129E-02 0.006873 0.118E-04 84808.6608
832 -231.537260 0.121E-03 0.447704 0.128E-02 0.006873 0.118E-04 84815.2204
834 -231.537266 0.121E-03 0.447769 0.128E-02 0.006874 0.118E-04 84829.4612
836 -231.537267 0.121E-03 0.447766 0.128E-02 0.006874 0.118E-04 84831.0289
843 -231.537259 0.120E-03 0.447644 0.127E-02 0.006873 0.117E-04 84842.3614
850 -231.537277 0.120E-03 0.447845 0.127E-02 0.006875 0.117E-04 84857.5143
857 -231.537274 0.120E-03 0.447825 0.127E-02 0.006874 0.117E-04 84876.5317
858 -231.537269 0.120E-03 0.447774 0.127E-02 0.006874 0.117E-04 84882.2874
866 -231.537279 0.120E-03 0.447863 0.127E-02 0.006875 0.117E-04 84888.9721
867 -231.537272 0.120E-03 0.447794 0.127E-02 0.006874 0.117E-04 84890.5397
872 -231.537266 0.119E-03 0.447740 0.126E-02 0.006874 0.116E-04 84903.2484
873 -231.537262 0.119E-03 0.447698 0.126E-02 0.006873 0.116E-04 84911.7269
883 -231.537273 0.119E-03 0.447826 0.126E-02 0.006874 0.116E-04 84926.8902
884 -231.537267 0.119E-03 0.447760 0.126E-02 0.006874 0.116E-04 84930.0934
885 -231.537266 0.118E-03 0.447747 0.125E-02 0.006874 0.116E-04 84936.9741
887 -231.537295 0.117E-03 0.448077 0.124E-02 0.006876 0.114E-04 84938.1066
891 -231.537294 0.117E-03 0.448072 0.123E-02 0.006876 0.114E-04 84951.5868
892 -231.537300 0.117E-03 0.448134 0.123E-02 0.006877 0.114E-04 84954.2580
893 -231.537300 0.117E-03 0.448134 0.123E-02 0.006877 0.114E-04 84960.2376
896 -231.537296 0.116E-03 0.448076 0.123E-02 0.006876 0.114E-04 84961.8238
897 -231.537298 0.116E-03 0.448104 0.123E-02 0.006877 0.114E-04 84972.6461
898 -231.537293 0.116E-03 0.448052 0.123E-02 0.006876 0.114E-04 84975.6810
900 -231.537283 0.116E-03 0.447949 0.123E-02 0.006875 0.114E-04 84976.9447
903 -231.537284 0.116E-03 0.447954 0.122E-02 0.006875 0.113E-04 84991.5041
911 -231.537269 0.115E-03 0.447791 0.122E-02 0.006874 0.113E-04 84999.2691
912 -231.537279 0.116E-03 0.447900 0.122E-02 0.006875 0.113E-04 85001.8957
916 -231.537283 0.115E-03 0.447938 0.122E-02 0.006875 0.113E-04 85008.7114
919 -231.537278 0.115E-03 0.447866 0.121E-02 0.006875 0.112E-04 85024.7870
920 -231.537278 0.115E-03 0.447873 0.121E-02 0.006875 0.112E-04 85026.3829
923 -231.537281 0.114E-03 0.447894 0.121E-02 0.006875 0.112E-04 85033.2791
928 -231.537282 0.114E-03 0.447905 0.120E-02 0.006875 0.111E-04 85039.5473
931 -231.537275 0.114E-03 0.447829 0.120E-02 0.006875 0.111E-04 85046.9567
933 -231.537277 0.114E-03 0.447849 0.120E-02 0.006875 0.111E-04 85050.0294
935 -231.537287 0.114E-03 0.447961 0.121E-02 0.006876 0.112E-04 85058.4117
938 -231.537291 0.114E-03 0.448005 0.121E-02 0.006876 0.112E-04 85062.6637
939 -231.537290 0.114E-03 0.447989 0.121E-02 0.006876 0.112E-04 85071.4667
940 -231.537293 0.114E-03 0.448029 0.121E-02 0.006876 0.111E-04 85072.8984
941 -231.537289 0.114E-03 0.447990 0.121E-02 0.006876 0.111E-04 85076.4848
943 -231.537287 0.114E-03 0.447967 0.120E-02 0.006876 0.111E-04 85078.9499
944 -231.537285 0.114E-03 0.447942 0.120E-02 0.006876 0.111E-04 85080.8051
946 -231.537283 0.114E-03 0.447914 0.120E-02 0.006875 0.111E-04 85087.5352
948 -231.537278 0.113E-03 0.447847 0.120E-02 0.006875 0.111E-04 85095.0984
949 -231.537279 0.113E-03 0.447861 0.120E-02 0.006875 0.111E-04 85103.7919
952 -231.537278 0.113E-03 0.447842 0.120E-02 0.006875 0.111E-04 85108.2633
958 -231.537279 0.112E-03 0.447862 0.118E-02 0.006875 0.109E-04 85119.8808
959 -231.537277 0.112E-03 0.447848 0.118E-02 0.006875 0.109E-04 85126.5090
961 -231.537278 0.112E-03 0.447860 0.118E-02 0.006875 0.109E-04 85133.1866
965 -231.537284 0.111E-03 0.447913 0.118E-02 0.006876 0.109E-04 85136.9713
967 -231.537287 0.111E-03 0.447950 0.117E-02 0.006876 0.109E-04 85143.6517
971 -231.537285 0.111E-03 0.447924 0.117E-02 0.006876 0.108E-04 85152.0355
974 -231.537282 0.110E-03 0.447902 0.117E-02 0.006875 0.108E-04 85156.9514
979 -231.537284 0.110E-03 0.447940 0.116E-02 0.006875 0.108E-04 85168.9205
980 -231.537285 0.110E-03 0.447944 0.116E-02 0.006875 0.108E-04 85172.1607
983 -231.537281 0.110E-03 0.447914 0.116E-02 0.006875 0.107E-04 85177.0186
985 -231.537280 0.110E-03 0.447905 0.116E-02 0.006875 0.107E-04 85193.3122
991 -231.537288 0.110E-03 0.447992 0.116E-02 0.006876 0.107E-04 85199.6284
994 -231.537298 0.110E-03 0.448093 0.116E-02 0.006877 0.107E-04 85204.7680
998 -231.537299 0.109E-03 0.448103 0.116E-02 0.006877 0.107E-04 85220.6032
1001 -231.537310 0.109E-03 0.448216 0.115E-02 0.006878 0.107E-04 85222.6816
1002 -231.537310 0.109E-03 0.448206 0.115E-02 0.006878 0.107E-04 85243.2973
1014 -231.537304 0.108E-03 0.448143 0.114E-02 0.006877 0.106E-04 85245.5921
1023 -231.537320 0.108E-03 0.448324 0.114E-02 0.006879 0.105E-04 85247.6027
1026 -231.537320 0.108E-03 0.448326 0.114E-02 0.006879 0.105E-04 85248.7220
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
6.878700331725817E-003
-------
.. >>>>> [ RES MEM : 10.773151 GB ] [ VIRT MEM : 22.600811 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 155259.509333 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 10485718
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 10.536751 GB ] [ VIRT MEM : 22.364410 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 155259.786081 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 10485718
* pt2_n_tasks_max 870
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9334288509508705
Summary at N_det = 10485760
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.48271214
# PT2 -0.05460878 0.00010725
# rPT2 -0.05423571 0.00010652
#
# E+PT2 -231.53732092 0.00010725
# E+rPT2 -231.53694785 0.00010652
# ============ =============================
N_det = 10485760
N_states = 1
* State 1
< S^2 > = 3.487868930601245E-003
E = -231.482712137435
Variance = 0.448334011909907 +/- 1.135143975396464E-003
PT norm = 8.293793059707855E-002 +/- 6.313652250419208E-005
PT2 = -5.460877974395514E-002 +/- 1.072541465344994E-004
rPT2 = -5.423570855750921E-002 +/- 1.065214176237550E-004
E+PT2 = -231.537320917179 +/- 1.072541465344994E-004
E+rPT2 = -231.536947845993 +/- 1.065214176237550E-004
-----
Energy components
=================
State 1
---------
Vnn = 203.879818464995
Ven = -945.333919243583
Vee = 278.636502716019
Vecp = 0.000000000000000E+000
T = 231.334885925133
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0610 -231.58163937
-0.0680 -231.58141653
-0.0748 -231.58236084
-0.0824 -231.58134941
-0.0902 -231.58103586
-0.0992 -231.58120590
-0.1109 -231.58071448
=========== ===================
* Number of unique alpha determinants 1091819
* Number of unique beta determinants 1091721
.. >>>>> [ RES MEM : 13.911522 GB ] [ VIRT MEM : 28.348057 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 155536.581597 s ] [ CPU TIME: ************** s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 20971520
* Number of threads for diagonalization 128
* Memory(Gb) 35.10602946579456
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -231.4827121374 0.003488 0.155E-02
1 -231.4944464898 0.003218 0.185E-03
2 -231.4947642527 0.003365 0.186E-04
3 -231.4948141499 0.003423 0.213E-05
4 -231.4948263931 0.003434 0.594E-06
5 -231.4948306270 0.003432 0.211E-06
6 -231.4948320505 0.003432 0.661E-07
7 -231.4948324764 0.003434 0.177E-07
8 -231.4948325810 0.003434 0.451E-08
9 -231.4948326070 0.003435 0.127E-08
10 -231.4948326147 0.003435 0.401E-09
11 -231.4948326172 0.003436 0.129E-09
12 -231.4948326180 0.003436 0.386E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 37.684311 GB ] [ VIRT MEM : 56.535572 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 158102.822234 s ] [ CPU TIME: ************** s ] <<<<< ..
.. >>>>> [ RES MEM : 13.778004 GB ] [ VIRT MEM : 28.176178 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 158104.965700 s ] [ CPU TIME: ************** s ] <<<<< ..
* Energy of state 1 -231.4948326180250
* S^2 of state 1 0.3436252007699006E-02
* Saved determinants 20971520
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 13.770256 GB ] [ VIRT MEM : 28.176178 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 158237.028747 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 20971471
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.570549 GB ] [ VIRT MEM : 24.392315 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 158244.260444 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 20971471
* pt2_n_tasks_max 870
* PT2 Energy denominator -231.4948326180250
.. >>>>> [ RES MEM : 15.871254 GB ] [ VIRT MEM : 27.880444 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 158255.863784 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 20971471
* Number of comb teeth 100
.. >>>>> [ RES MEM : 15.871254 GB ] [ VIRT MEM : 27.880444 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 158256.307514 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 20971471
* pt2_n_tasks_max 870
* Number of tasks 21784925
* Number of fragmented tasks 14815
* Number of threads for PT2 128
* Memory (Gb) 75.10707356099039
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -231.547964 0.303E-02 0.455507 0.285E-01 0.006451 0.334E-03 1718.7016
4 -231.546651 0.249E-02 0.441212 0.247E-01 0.006322 0.265E-03 2068.6085
5 -231.546514 0.189E-02 0.440137 0.187E-01 0.006300 0.202E-03 2379.5149
6 -231.546236 0.155E-02 0.437213 0.154E-01 0.006271 0.165E-03 2695.0429
7 -231.546641 0.136E-02 0.441285 0.136E-01 0.006312 0.144E-03 2952.4049
8 -231.545917 0.139E-02 0.434247 0.138E-01 0.006232 0.149E-03 3231.3499
9 -231.545769 0.123E-02 0.432490 0.122E-01 0.006219 0.132E-03 3477.5481
10 -231.545470 0.114E-02 0.429697 0.113E-01 0.006186 0.122E-03 3556.3277
11 -231.544987 0.114E-02 0.424565 0.114E-01 0.006141 0.119E-03 3609.2641
12 -231.545109 0.104E-02 0.425066 0.104E-01 0.006162 0.110E-03 3793.3958
13 -231.544766 0.102E-02 0.421337 0.103E-01 0.006130 0.106E-03 3854.8578
14 -231.544455 0.996E-03 0.418374 0.999E-02 0.006094 0.105E-03 4055.5450
15 -231.544709 0.961E-03 0.421159 0.971E-02 0.006118 0.100E-03 4257.8125
17 -231.544006 0.986E-03 0.414736 0.973E-02 0.006039 0.105E-03 4319.8883
18 -231.543578 0.103E-02 0.410372 0.102E-01 0.005997 0.107E-03 4452.6134
19 -231.543378 0.989E-03 0.408362 0.983E-02 0.005977 0.103E-03 4699.4637
20 -231.543207 0.953E-03 0.406419 0.953E-02 0.005962 0.990E-04 4940.2178
21 -231.543585 0.984E-03 0.410210 0.984E-02 0.006001 0.102E-03 4966.2910
22 -231.543828 0.971E-03 0.412916 0.978E-02 0.006024 0.100E-03 5043.2816
23 -231.544089 0.964E-03 0.415863 0.981E-02 0.006047 0.982E-04 5124.9591
24 -231.544420 0.981E-03 0.419431 0.101E-01 0.006078 0.992E-04 5251.7736
25 -231.544347 0.943E-03 0.418661 0.967E-02 0.006071 0.953E-04 5329.8229
26 -231.544164 0.924E-03 0.416654 0.951E-02 0.006054 0.931E-04 5348.6989
27 -231.544010 0.903E-03 0.415078 0.928E-02 0.006038 0.910E-04 5559.7665
28 -231.543941 0.872E-03 0.414223 0.898E-02 0.006032 0.878E-04 5754.7243
29 -231.543738 0.866E-03 0.412282 0.888E-02 0.006011 0.873E-04 5925.0859
30 -231.543557 0.856E-03 0.410298 0.881E-02 0.005995 0.859E-04 6101.6119
31 -231.543691 0.838E-03 0.411976 0.867E-02 0.006005 0.837E-04 6145.7339
32 -231.543713 0.811E-03 0.412218 0.839E-02 0.006007 0.810E-04 6309.4323
33 -231.543624 0.791E-03 0.411139 0.820E-02 0.006000 0.788E-04 6364.6754
34 -231.543645 0.767E-03 0.411409 0.797E-02 0.006002 0.764E-04 6553.8328
35 -231.543557 0.750E-03 0.410754 0.776E-02 0.005990 0.750E-04 6624.5402
36 -231.543496 0.732E-03 0.410082 0.757E-02 0.005984 0.731E-04 6679.5587
37 -231.543359 0.725E-03 0.408734 0.749E-02 0.005970 0.725E-04 6706.8126
38 -231.543275 0.711E-03 0.408168 0.732E-02 0.005960 0.715E-04 6750.0967
39 -231.543280 0.693E-03 0.408345 0.713E-02 0.005959 0.697E-04 6799.4081
40 -231.543305 0.676E-03 0.408682 0.696E-02 0.005961 0.679E-04 6875.3135
41 -231.543337 0.660E-03 0.408926 0.679E-02 0.005965 0.664E-04 7015.1364
42 -231.543300 0.645E-03 0.408711 0.661E-02 0.005960 0.651E-04 7110.1647
43 -231.543254 0.631E-03 0.408142 0.648E-02 0.005957 0.637E-04 7265.5523
44 -231.543284 0.618E-03 0.408322 0.634E-02 0.005962 0.625E-04 7311.2700
45 -231.543341 0.607E-03 0.409004 0.625E-02 0.005966 0.612E-04 7380.0846
46 -231.543382 0.595E-03 0.409480 0.613E-02 0.005970 0.599E-04 7401.6943
47 -231.543277 0.592E-03 0.408490 0.608E-02 0.005958 0.599E-04 7540.5201
48 -231.543294 0.578E-03 0.408768 0.595E-02 0.005959 0.583E-04 7581.9469
49 -231.543178 0.578E-03 0.407467 0.597E-02 0.005948 0.581E-04 7634.3376
50 -231.543015 0.589E-03 0.405675 0.612E-02 0.005934 0.587E-04 7700.4666
51 -231.542967 0.580E-03 0.405183 0.602E-02 0.005929 0.578E-04 7759.1982
52 -231.542826 0.586E-03 0.403761 0.608E-02 0.005915 0.586E-04 7795.3446
53 -231.542908 0.581E-03 0.404601 0.602E-02 0.005923 0.581E-04 7830.9053
54 -231.542964 0.573E-03 0.405039 0.592E-02 0.005930 0.575E-04 7891.8453
55 -231.542965 0.562E-03 0.405081 0.581E-02 0.005930 0.565E-04 7936.9774
56 -231.543068 0.562E-03 0.406197 0.582E-02 0.005939 0.562E-04 7962.8400
57 -231.543164 0.560E-03 0.407195 0.580E-02 0.005948 0.560E-04 7964.3391
58 -231.543275 0.563E-03 0.408538 0.587E-02 0.005958 0.559E-04 8023.4393
59 -231.543219 0.556E-03 0.407981 0.580E-02 0.005952 0.553E-04 8032.3232
60 -231.543151 0.551E-03 0.407296 0.574E-02 0.005945 0.548E-04 8085.8221
61 -231.543096 0.545E-03 0.406741 0.567E-02 0.005939 0.542E-04 8112.3150
62 -231.543004 0.544E-03 0.405718 0.568E-02 0.005931 0.539E-04 8156.8724
63 -231.542994 0.535E-03 0.405433 0.559E-02 0.005933 0.531E-04 8226.4547
65 -231.542975 0.521E-03 0.405157 0.544E-02 0.005931 0.519E-04 8265.9913
66 -231.542991 0.513E-03 0.405438 0.536E-02 0.005932 0.511E-04 8296.6858
67 -231.542979 0.506E-03 0.405380 0.528E-02 0.005930 0.503E-04 8313.2958
68 -231.543018 0.500E-03 0.405792 0.522E-02 0.005934 0.497E-04 8361.3901
69 -231.542931 0.502E-03 0.404894 0.524E-02 0.005925 0.500E-04 8438.9776
71 -231.542891 0.492E-03 0.404580 0.512E-02 0.005920 0.490E-04 8494.0024
72 -231.542859 0.486E-03 0.404263 0.506E-02 0.005917 0.484E-04 8496.3239
74 -231.542903 0.474E-03 0.404861 0.494E-02 0.005920 0.471E-04 8545.5919
75 -231.542922 0.468E-03 0.405131 0.488E-02 0.005921 0.468E-04 8581.2894
76 -231.542967 0.464E-03 0.405531 0.483E-02 0.005926 0.465E-04 8591.0822
77 -231.542911 0.462E-03 0.404882 0.481E-02 0.005921 0.461E-04 8636.0503
78 -231.542904 0.456E-03 0.404814 0.475E-02 0.005921 0.455E-04 8685.8626
80 -231.542778 0.454E-03 0.403504 0.473E-02 0.005908 0.453E-04 8726.5385
81 -231.542829 0.451E-03 0.404113 0.471E-02 0.005912 0.450E-04 8751.5765
82 -231.542760 0.451E-03 0.403443 0.470E-02 0.005905 0.450E-04 8796.0454
84 -231.542645 0.448E-03 0.402350 0.465E-02 0.005893 0.448E-04 8836.7823
85 -231.542630 0.443E-03 0.402188 0.460E-02 0.005892 0.442E-04 8860.8289
86 -231.542539 0.447E-03 0.401220 0.465E-02 0.005883 0.446E-04 8901.7523
87 -231.542505 0.443E-03 0.400921 0.460E-02 0.005879 0.443E-04 8938.3201
89 -231.542443 0.436E-03 0.400302 0.453E-02 0.005873 0.435E-04 8995.2589
91 -231.542556 0.434E-03 0.401523 0.450E-02 0.005883 0.433E-04 9035.3646
92 -231.542568 0.429E-03 0.401534 0.445E-02 0.005885 0.428E-04 9054.6351
93 -231.542574 0.424E-03 0.401536 0.440E-02 0.005887 0.424E-04 9097.2815
95 -231.542580 0.416E-03 0.401645 0.431E-02 0.005887 0.415E-04 9112.3952
96 -231.542725 0.436E-03 0.403178 0.453E-02 0.005901 0.434E-04 9148.8181
97 -231.542706 0.432E-03 0.402956 0.449E-02 0.005899 0.430E-04 9192.2433
98 -231.542783 0.434E-03 0.403782 0.452E-02 0.005906 0.431E-04 9205.4710
100 -231.542869 0.431E-03 0.404516 0.446E-02 0.005916 0.431E-04 9253.1137
103 -231.542869 0.418E-03 0.404618 0.434E-02 0.005915 0.418E-04 9301.3856
104 -231.542875 0.414E-03 0.404625 0.429E-02 0.005916 0.415E-04 9345.3891
105 -231.542798 0.418E-03 0.403853 0.432E-02 0.005908 0.418E-04 9380.8616
106 -231.542813 0.414E-03 0.403970 0.428E-02 0.005910 0.415E-04 9393.9830
107 -231.542836 0.411E-03 0.404196 0.425E-02 0.005913 0.412E-04 9412.6611
109 -231.542937 0.410E-03 0.405258 0.424E-02 0.005922 0.411E-04 9440.4179
110 -231.542916 0.405E-03 0.405081 0.419E-02 0.005920 0.405E-04 9464.4535
111 -231.542925 0.401E-03 0.405148 0.415E-02 0.005921 0.402E-04 9490.1877
112 -231.542908 0.398E-03 0.404939 0.412E-02 0.005920 0.399E-04 9514.7936
113 -231.542867 0.397E-03 0.404522 0.410E-02 0.005916 0.397E-04 9553.0306
114 -231.542799 0.399E-03 0.403848 0.412E-02 0.005909 0.400E-04 9584.5011
115 -231.542829 0.397E-03 0.404126 0.410E-02 0.005912 0.398E-04 9611.5998
117 -231.542805 0.394E-03 0.403805 0.407E-02 0.005910 0.396E-04 9624.6641
118 -231.542756 0.391E-03 0.403278 0.404E-02 0.005906 0.391E-04 9658.8410
119 -231.542725 0.389E-03 0.402918 0.403E-02 0.005903 0.389E-04 9663.0494
120 -231.542719 0.385E-03 0.402918 0.399E-02 0.005902 0.386E-04 9704.2426
121 -231.542699 0.383E-03 0.402719 0.396E-02 0.005900 0.383E-04 9733.2064
122 -231.542743 0.382E-03 0.403259 0.397E-02 0.005903 0.382E-04 9747.1934
123 -231.542739 0.379E-03 0.403207 0.394E-02 0.005903 0.378E-04 9770.7134
124 -231.542667 0.383E-03 0.402455 0.398E-02 0.005896 0.382E-04 9830.9360
125 -231.542639 0.381E-03 0.402073 0.396E-02 0.005894 0.379E-04 9865.5851
126 -231.542608 0.379E-03 0.401765 0.394E-02 0.005891 0.377E-04 9917.0685
127 -231.542616 0.376E-03 0.401852 0.391E-02 0.005892 0.374E-04 9923.7006
128 -231.542621 0.373E-03 0.401852 0.387E-02 0.005893 0.371E-04 9961.2627
129 -231.542651 0.371E-03 0.402223 0.386E-02 0.005896 0.369E-04 9983.1264
131 -231.542694 0.366E-03 0.402615 0.381E-02 0.005900 0.365E-04 10015.8604
132 -231.542663 0.365E-03 0.402299 0.380E-02 0.005897 0.364E-04 10026.3104
133 -231.542707 0.365E-03 0.402768 0.380E-02 0.005902 0.364E-04 10031.5788
134 -231.542706 0.362E-03 0.402738 0.377E-02 0.005902 0.361E-04 10056.0123
135 -231.542677 0.362E-03 0.402486 0.376E-02 0.005898 0.361E-04 10094.3667
136 -231.542701 0.360E-03 0.402761 0.375E-02 0.005900 0.359E-04 10103.3883
137 -231.542761 0.363E-03 0.403436 0.378E-02 0.005906 0.360E-04 10125.6893
138 -231.542789 0.361E-03 0.403721 0.376E-02 0.005909 0.359E-04 10174.2220
139 -231.542801 0.359E-03 0.403811 0.374E-02 0.005910 0.357E-04 10188.4004
141 -231.542806 0.354E-03 0.403906 0.369E-02 0.005910 0.352E-04 10222.7724
142 -231.542813 0.352E-03 0.403891 0.367E-02 0.005912 0.350E-04 10244.6534
143 -231.542847 0.351E-03 0.404225 0.366E-02 0.005915 0.349E-04 10292.5610
144 -231.542848 0.348E-03 0.404280 0.363E-02 0.005915 0.347E-04 10313.3944
146 -231.542815 0.345E-03 0.403896 0.360E-02 0.005912 0.342E-04 10338.4805
147 -231.542812 0.342E-03 0.403816 0.358E-02 0.005913 0.340E-04 10385.8345
148 -231.542784 0.341E-03 0.403544 0.356E-02 0.005909 0.339E-04 10419.5705
149 -231.542788 0.339E-03 0.403636 0.354E-02 0.005909 0.336E-04 10432.9915
151 -231.542755 0.335E-03 0.403387 0.350E-02 0.005905 0.333E-04 10470.2436
152 -231.542755 0.333E-03 0.403364 0.348E-02 0.005906 0.331E-04 10511.4252
153 -231.542742 0.331E-03 0.403202 0.346E-02 0.005905 0.329E-04 10550.0866
154 -231.542751 0.329E-03 0.403240 0.343E-02 0.005906 0.327E-04 10591.3468
155 -231.542756 0.327E-03 0.403321 0.341E-02 0.005906 0.325E-04 10620.6402
156 -231.542783 0.326E-03 0.403543 0.340E-02 0.005910 0.324E-04 10642.8582
157 -231.542756 0.325E-03 0.403282 0.339E-02 0.005907 0.324E-04 10660.9635
158 -231.542753 0.323E-03 0.403219 0.337E-02 0.005907 0.321E-04 10682.6581
159 -231.542749 0.321E-03 0.403219 0.334E-02 0.005906 0.320E-04 10721.6690
160 -231.542772 0.320E-03 0.403431 0.333E-02 0.005909 0.318E-04 10751.6165
162 -231.542757 0.316E-03 0.403225 0.329E-02 0.005908 0.315E-04 10775.1197
163 -231.542773 0.313E-03 0.403363 0.326E-02 0.005909 0.312E-04 10813.9232
165 -231.542760 0.313E-03 0.403273 0.326E-02 0.005908 0.311E-04 10843.4243
167 -231.542822 0.312E-03 0.403904 0.325E-02 0.005914 0.311E-04 10880.8819
168 -231.542808 0.310E-03 0.403762 0.324E-02 0.005912 0.309E-04 10905.8429
169 -231.542804 0.309E-03 0.403749 0.322E-02 0.005912 0.308E-04 10935.2111
170 -231.542811 0.307E-03 0.403765 0.320E-02 0.005913 0.306E-04 10968.6822
171 -231.542878 0.312E-03 0.404556 0.328E-02 0.005918 0.310E-04 11012.7969
172 -231.542871 0.310E-03 0.404555 0.326E-02 0.005917 0.307E-04 11061.3109
174 -231.542862 0.307E-03 0.404479 0.322E-02 0.005915 0.304E-04 11085.2005
175 -231.542833 0.306E-03 0.404160 0.322E-02 0.005913 0.303E-04 11117.7900
176 -231.542821 0.305E-03 0.404010 0.320E-02 0.005912 0.301E-04 11140.1719
177 -231.542822 0.303E-03 0.403944 0.318E-02 0.005913 0.300E-04 11153.5159
179 -231.542801 0.300E-03 0.403731 0.315E-02 0.005911 0.297E-04 11183.9298
181 -231.542792 0.298E-03 0.403660 0.313E-02 0.005910 0.295E-04 11214.7045
182 -231.542775 0.297E-03 0.403470 0.312E-02 0.005909 0.294E-04 11245.2073
184 -231.542789 0.296E-03 0.403605 0.312E-02 0.005910 0.291E-04 11275.4865
185 -231.542796 0.294E-03 0.403610 0.310E-02 0.005911 0.290E-04 11283.3680
186 -231.542780 0.293E-03 0.403451 0.309E-02 0.005910 0.289E-04 11302.3022
187 -231.542830 0.296E-03 0.404014 0.313E-02 0.005914 0.290E-04 11332.0137
188 -231.542799 0.296E-03 0.403657 0.313E-02 0.005912 0.290E-04 11339.1373
189 -231.542819 0.295E-03 0.403837 0.312E-02 0.005914 0.290E-04 11366.2988
190 -231.542823 0.294E-03 0.403891 0.310E-02 0.005914 0.288E-04 11395.1479
191 -231.542810 0.292E-03 0.403768 0.309E-02 0.005913 0.287E-04 11433.3966
192 -231.542804 0.292E-03 0.403687 0.308E-02 0.005913 0.287E-04 11454.4526
193 -231.542807 0.290E-03 0.403717 0.306E-02 0.005913 0.285E-04 11485.4438
194 -231.542808 0.289E-03 0.403711 0.305E-02 0.005913 0.284E-04 11516.4821
195 -231.542811 0.287E-03 0.403732 0.303E-02 0.005913 0.282E-04 11525.1253
197 -231.542839 0.285E-03 0.403947 0.301E-02 0.005917 0.280E-04 11556.5716
198 -231.542843 0.284E-03 0.404021 0.299E-02 0.005917 0.279E-04 11578.4279
199 -231.542848 0.282E-03 0.404089 0.298E-02 0.005917 0.278E-04 11600.2651
201 -231.542869 0.279E-03 0.404253 0.294E-02 0.005920 0.274E-04 11617.7898
202 -231.542887 0.278E-03 0.404439 0.293E-02 0.005922 0.274E-04 11641.4622
203 -231.542878 0.277E-03 0.404330 0.292E-02 0.005921 0.272E-04 11669.0316
205 -231.542893 0.274E-03 0.404537 0.290E-02 0.005922 0.270E-04 11687.9328
206 -231.542876 0.274E-03 0.404387 0.289E-02 0.005920 0.269E-04 11691.0753
207 -231.542900 0.273E-03 0.404637 0.288E-02 0.005922 0.269E-04 11729.1508
208 -231.542884 0.272E-03 0.404500 0.287E-02 0.005920 0.268E-04 11732.2920
209 -231.542869 0.271E-03 0.404355 0.286E-02 0.005919 0.267E-04 11745.6372
210 -231.542865 0.270E-03 0.404261 0.285E-02 0.005919 0.266E-04 11755.5188
211 -231.542862 0.269E-03 0.404215 0.284E-02 0.005919 0.265E-04 11765.5460
213 -231.542917 0.268E-03 0.404714 0.282E-02 0.005925 0.264E-04 11794.2011
214 -231.542947 0.268E-03 0.405020 0.283E-02 0.005927 0.265E-04 11805.8437
215 -231.542947 0.267E-03 0.405055 0.281E-02 0.005927 0.263E-04 11842.7436
216 -231.542941 0.266E-03 0.404956 0.280E-02 0.005927 0.262E-04 11871.1804
217 -231.542967 0.266E-03 0.405184 0.280E-02 0.005930 0.263E-04 11884.6971
218 -231.542952 0.265E-03 0.405026 0.279E-02 0.005929 0.262E-04 11935.6686
220 -231.542950 0.263E-03 0.404970 0.277E-02 0.005929 0.259E-04 11947.4944
221 -231.542957 0.262E-03 0.405036 0.275E-02 0.005930 0.258E-04 11961.6896
222 -231.542951 0.261E-03 0.405013 0.274E-02 0.005929 0.257E-04 11977.0400
223 -231.542940 0.260E-03 0.404906 0.273E-02 0.005928 0.257E-04 11990.2321
224 -231.542960 0.259E-03 0.405144 0.273E-02 0.005929 0.256E-04 12018.0373
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1011 -231.542854 0.118E-03 0.404609 0.126E-02 0.005913 0.113E-04 18449.5348
1012 -231.542858 0.118E-03 0.404646 0.126E-02 0.005913 0.113E-04 18455.3613
1013 -231.542860 0.118E-03 0.404657 0.126E-02 0.005913 0.113E-04 18457.6480
1015 -231.542855 0.118E-03 0.404604 0.126E-02 0.005913 0.113E-04 18459.8761
1019 -231.542854 0.117E-03 0.404589 0.126E-02 0.005913 0.113E-04 18483.2065
1027 -231.542858 0.117E-03 0.404624 0.125E-02 0.005913 0.112E-04 18498.9398
1029 -231.542852 0.117E-03 0.404565 0.125E-02 0.005913 0.112E-04 18536.4915
1035 -231.542845 0.116E-03 0.404484 0.124E-02 0.005912 0.112E-04 18538.1112
1037 -231.542846 0.116E-03 0.404510 0.125E-02 0.005912 0.112E-04 18543.6566
1038 -231.542845 0.116E-03 0.404496 0.125E-02 0.005912 0.111E-04 18545.7904
1040 -231.542842 0.116E-03 0.404472 0.124E-02 0.005912 0.111E-04 18548.0784
1045 -231.542832 0.116E-03 0.404372 0.124E-02 0.005911 0.111E-04 18571.1029
1052 -231.542820 0.115E-03 0.404263 0.124E-02 0.005909 0.111E-04 18575.9041
1054 -231.542818 0.115E-03 0.404230 0.123E-02 0.005909 0.110E-04 18612.3847
1057 -231.542825 0.115E-03 0.404310 0.123E-02 0.005910 0.110E-04 18616.2930
1058 -231.542820 0.115E-03 0.404270 0.123E-02 0.005909 0.110E-04 18620.4670
1059 -231.542815 0.115E-03 0.404209 0.123E-02 0.005909 0.110E-04 18622.1223
1060 -231.542813 0.115E-03 0.404195 0.123E-02 0.005909 0.110E-04 18625.3566
1061 -231.542815 0.115E-03 0.404217 0.123E-02 0.005909 0.110E-04 18634.9156
1062 -231.542812 0.115E-03 0.404172 0.123E-02 0.005908 0.110E-04 18637.5951
1070 -231.542798 0.114E-03 0.404024 0.122E-02 0.005907 0.110E-04 18660.9162
1075 -231.542791 0.114E-03 0.403945 0.122E-02 0.005907 0.109E-04 18663.4079
1077 -231.542788 0.114E-03 0.403919 0.122E-02 0.005906 0.109E-04 18669.8955
1078 -231.542796 0.114E-03 0.403990 0.122E-02 0.005907 0.109E-04 18703.4994
1080 -231.542790 0.114E-03 0.403924 0.122E-02 0.005907 0.109E-04 18716.0049
1082 -231.542794 0.114E-03 0.403974 0.122E-02 0.005907 0.109E-04 18720.4805
1084 -231.542791 0.113E-03 0.403938 0.122E-02 0.005907 0.109E-04 18730.9142
1091 -231.542779 0.113E-03 0.403816 0.121E-02 0.005905 0.108E-04 18750.9790
1097 -231.542789 0.113E-03 0.403928 0.121E-02 0.005906 0.108E-04 18753.9889
1099 -231.542785 0.112E-03 0.403888 0.121E-02 0.005906 0.108E-04 18757.7120
1101 -231.542785 0.112E-03 0.403882 0.120E-02 0.005906 0.108E-04 18758.7339
1103 -231.542781 0.112E-03 0.403838 0.120E-02 0.005906 0.108E-04 18793.5471
1106 -231.542776 0.112E-03 0.403788 0.120E-02 0.005905 0.108E-04 18802.0019
1107 -231.542779 0.112E-03 0.403822 0.120E-02 0.005905 0.108E-04 18805.8231
1108 -231.542779 0.112E-03 0.403828 0.120E-02 0.005905 0.107E-04 18809.1357
1110 -231.542778 0.112E-03 0.403806 0.120E-02 0.005905 0.107E-04 18822.9155
1117 -231.542798 0.111E-03 0.404021 0.120E-02 0.005907 0.107E-04 18855.8998
1125 -231.542797 0.111E-03 0.403989 0.119E-02 0.005907 0.107E-04 18873.3320
1126 -231.542795 0.111E-03 0.403966 0.119E-02 0.005907 0.106E-04 18889.5578
1127 -231.542798 0.111E-03 0.403990 0.119E-02 0.005907 0.106E-04 18901.1062
1128 -231.542794 0.111E-03 0.403953 0.119E-02 0.005907 0.106E-04 18915.1491
1142 -231.542775 0.110E-03 0.403773 0.118E-02 0.005905 0.105E-04 18916.2292
1144 -231.542779 0.110E-03 0.403831 0.118E-02 0.005905 0.105E-04 18945.2576
1149 -231.542774 0.110E-03 0.403780 0.118E-02 0.005905 0.105E-04 18960.3621
1150 -231.542776 0.110E-03 0.403804 0.118E-02 0.005905 0.105E-04 18968.4157
1153 -231.542775 0.109E-03 0.403782 0.118E-02 0.005905 0.105E-04 18976.5743
1155 -231.542776 0.109E-03 0.403798 0.117E-02 0.005905 0.105E-04 18984.7595
1157 -231.542775 0.109E-03 0.403798 0.117E-02 0.005905 0.105E-04 18988.8838
1159 -231.542774 0.109E-03 0.403791 0.117E-02 0.005905 0.105E-04 19011.0376
1169 -231.542770 0.108E-03 0.403752 0.116E-02 0.005904 0.104E-04 19035.4461
1174 -231.542769 0.108E-03 0.403733 0.116E-02 0.005904 0.104E-04 19047.2669
1176 -231.542767 0.108E-03 0.403710 0.116E-02 0.005904 0.104E-04 19058.7564
1178 -231.542763 0.108E-03 0.403677 0.116E-02 0.005904 0.104E-04 19071.0092
1179 -231.542765 0.108E-03 0.403696 0.116E-02 0.005904 0.104E-04 19074.4921
1181 -231.542770 0.108E-03 0.403751 0.116E-02 0.005904 0.104E-04 19077.4856
1185 -231.542772 0.108E-03 0.403769 0.116E-02 0.005904 0.104E-04 19085.1665
1187 -231.542768 0.108E-03 0.403727 0.116E-02 0.005904 0.103E-04 19090.3024
1188 -231.542765 0.108E-03 0.403699 0.116E-02 0.005904 0.103E-04 19100.1697
1193 -231.542771 0.108E-03 0.403763 0.115E-02 0.005904 0.103E-04 19126.7749
1196 -231.542772 0.107E-03 0.403791 0.115E-02 0.005904 0.103E-04 19134.1003
1199 -231.542779 0.107E-03 0.403885 0.115E-02 0.005905 0.103E-04 19150.5670
1200 -231.542782 0.107E-03 0.403915 0.115E-02 0.005905 0.103E-04 19156.2780
1202 -231.542777 0.107E-03 0.403863 0.115E-02 0.005905 0.103E-04 19160.0289
1203 -231.542775 0.107E-03 0.403838 0.115E-02 0.005904 0.103E-04 19166.5993
1206 -231.542772 0.107E-03 0.403817 0.115E-02 0.005904 0.102E-04 19173.7697
1207 -231.542779 0.107E-03 0.403893 0.115E-02 0.005905 0.103E-04 19180.0801
1209 -231.542782 0.107E-03 0.403920 0.115E-02 0.005905 0.103E-04 19189.4359
1217 -231.542766 0.107E-03 0.403745 0.114E-02 0.005904 0.102E-04 19216.2281
1221 -231.542769 0.106E-03 0.403777 0.114E-02 0.005904 0.102E-04 19223.2280
1228 -231.542767 0.106E-03 0.403756 0.114E-02 0.005904 0.102E-04 19237.4070
1229 -231.542767 0.106E-03 0.403761 0.114E-02 0.005904 0.102E-04 19247.2871
1230 -231.542766 0.106E-03 0.403743 0.114E-02 0.005904 0.101E-04 19248.7324
1231 -231.542766 0.106E-03 0.403742 0.113E-02 0.005904 0.101E-04 19254.9746
1235 -231.542766 0.105E-03 0.403749 0.113E-02 0.005904 0.101E-04 19262.6548
1237 -231.542760 0.105E-03 0.403677 0.113E-02 0.005903 0.101E-04 19267.7331
1239 -231.542753 0.105E-03 0.403607 0.113E-02 0.005902 0.101E-04 19279.1935
1246 -231.542774 0.106E-03 0.403869 0.114E-02 0.005904 0.101E-04 19316.6597
1254 -231.542767 0.105E-03 0.403810 0.113E-02 0.005903 0.101E-04 19326.4029
1257 -231.542767 0.105E-03 0.403810 0.113E-02 0.005903 0.101E-04 19332.3860
1258 -231.542765 0.105E-03 0.403783 0.113E-02 0.005903 0.101E-04 19336.3489
1261 -231.542761 0.105E-03 0.403747 0.113E-02 0.005903 0.101E-04 19342.0006
1262 -231.542763 0.105E-03 0.403769 0.113E-02 0.005903 0.101E-04 19350.8998
1263 -231.542765 0.105E-03 0.403787 0.113E-02 0.005903 0.101E-04 19369.5758
1267 -231.542762 0.105E-03 0.403751 0.113E-02 0.005903 0.100E-04 19383.8598
1275 -231.542768 0.104E-03 0.403798 0.112E-02 0.005904 0.100E-04 19404.3173
1277 -231.542762 0.104E-03 0.403730 0.112E-02 0.005903 0.100E-04 19405.4626
1279 -231.542765 0.104E-03 0.403757 0.112E-02 0.005903 0.100E-04 19415.1605
1280 -231.542766 0.104E-03 0.403764 0.112E-02 0.005903 0.999E-05 19419.8148
1281 -231.542764 0.104E-03 0.403748 0.112E-02 0.005903 0.998E-05 19425.5526
1283 -231.542764 0.104E-03 0.403750 0.112E-02 0.005903 0.997E-05 19430.6265
1286 -231.542764 0.104E-03 0.403746 0.111E-02 0.005903 0.993E-05 19439.6126
1294 -231.542770 0.103E-03 0.403816 0.111E-02 0.005904 0.990E-05 19460.6150
1297 -231.542779 0.103E-03 0.403902 0.111E-02 0.005905 0.990E-05 19470.9287
1302 -231.542777 0.103E-03 0.403871 0.111E-02 0.005905 0.987E-05 19493.8444
1304 -231.542785 0.103E-03 0.403960 0.111E-02 0.005905 0.987E-05 19507.7699
1310 -231.542775 0.103E-03 0.403845 0.110E-02 0.005904 0.984E-05 19514.0213
1312 -231.542774 0.103E-03 0.403835 0.110E-02 0.005904 0.983E-05 19519.3653
1315 -231.542768 0.102E-03 0.403767 0.110E-02 0.005904 0.982E-05 19527.5740
1321 -231.542765 0.102E-03 0.403728 0.110E-02 0.005904 0.978E-05 19550.5297
1326 -231.542770 0.102E-03 0.403775 0.110E-02 0.005904 0.977E-05 19560.0027
1334 -231.542764 0.102E-03 0.403698 0.109E-02 0.005904 0.974E-05 19593.0103
1339 -231.542765 0.101E-03 0.403727 0.109E-02 0.005904 0.970E-05 19596.5149
1341 -231.542769 0.101E-03 0.403778 0.109E-02 0.005904 0.970E-05 19603.3594
1342 -231.542776 0.101E-03 0.403843 0.109E-02 0.005905 0.972E-05 19614.4694
1347 -231.542779 0.101E-03 0.403869 0.109E-02 0.005905 0.969E-05 19616.3692
1354 -231.542776 0.101E-03 0.403831 0.109E-02 0.005905 0.968E-05 19639.0876
1359 -231.542767 0.101E-03 0.403724 0.108E-02 0.005904 0.966E-05 19653.3608
1369 -231.542756 0.100E-03 0.403611 0.108E-02 0.005903 0.960E-05 19676.1930
1370 -231.542755 0.100E-03 0.403608 0.108E-02 0.005903 0.959E-05 19682.1793
1371 -231.542758 0.100E-03 0.403638 0.108E-02 0.005903 0.959E-05 19685.6772
1372 -231.542753 0.100E-03 0.403581 0.108E-02 0.005903 0.960E-05 19688.6646
1373 -231.542750 0.100E-03 0.403547 0.108E-02 0.005902 0.959E-05 19694.3432
1375 -231.542748 0.100E-03 0.403529 0.107E-02 0.005902 0.958E-05 19703.6316
1376 -231.542748 0.999E-04 0.403524 0.107E-02 0.005902 0.958E-05 19705.6820
1382 -231.542747 0.996E-04 0.403516 0.107E-02 0.005902 0.955E-05 19727.0201
1386 -231.542739 0.994E-04 0.403432 0.107E-02 0.005901 0.953E-05 19743.7221
1395 -231.542752 0.991E-04 0.403582 0.107E-02 0.005902 0.950E-05 19763.3141
1397 -231.542750 0.990E-04 0.403561 0.106E-02 0.005902 0.949E-05 19770.8015
1398 -231.542753 0.990E-04 0.403588 0.106E-02 0.005903 0.949E-05 19773.8486
1399 -231.542751 0.989E-04 0.403570 0.106E-02 0.005902 0.948E-05 19780.9367
1400 -231.542751 0.988E-04 0.403566 0.106E-02 0.005902 0.947E-05 19782.2641
1403 -231.542752 0.986E-04 0.403560 0.106E-02 0.005903 0.946E-05 19791.3791
1404 -231.542754 0.986E-04 0.403574 0.106E-02 0.005903 0.945E-05 19794.5460
1412 -231.542766 0.984E-04 0.403718 0.106E-02 0.005904 0.943E-05 19815.0889
1417 -231.542763 0.982E-04 0.403689 0.106E-02 0.005904 0.941E-05 19832.3264
1422 -231.542757 0.979E-04 0.403626 0.105E-02 0.005903 0.938E-05 19851.6120
1426 -231.542757 0.977E-04 0.403617 0.105E-02 0.005903 0.936E-05 19869.2810
1430 -231.542750 0.975E-04 0.403541 0.105E-02 0.005902 0.934E-05 19871.0218
1432 -231.542746 0.974E-04 0.403492 0.105E-02 0.005902 0.933E-05 19880.5385
1433 -231.542746 0.973E-04 0.403487 0.105E-02 0.005902 0.933E-05 19883.4790
1442 -231.542745 0.969E-04 0.403482 0.104E-02 0.005902 0.928E-05 19902.6098
1448 -231.542742 0.966E-04 0.403456 0.104E-02 0.005902 0.926E-05 19921.7355
1457 -231.542742 0.964E-04 0.403473 0.104E-02 0.005902 0.924E-05 19937.4802
1460 -231.542741 0.963E-04 0.403468 0.104E-02 0.005901 0.922E-05 19949.2317
1461 -231.542740 0.962E-04 0.403459 0.104E-02 0.005901 0.922E-05 19962.2863
1462 -231.542739 0.962E-04 0.403446 0.104E-02 0.005901 0.921E-05 19963.9291
1468 -231.542735 0.959E-04 0.403398 0.103E-02 0.005901 0.919E-05 19972.1401
1476 -231.542729 0.955E-04 0.403332 0.103E-02 0.005900 0.915E-05 19989.7994
1477 -231.542728 0.954E-04 0.403320 0.103E-02 0.005900 0.914E-05 20035.3674
1501 -231.542728 0.948E-04 0.403328 0.102E-02 0.005900 0.907E-05 20040.9324
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
5.899851023892702E-003
-------
.. >>>>> [ RES MEM : 23.362141 GB ] [ VIRT MEM : 36.572094 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 178373.996627 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 20971471
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 23.362141 GB ] [ VIRT MEM : 36.572094 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 178374.481386 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 20971471
* pt2_n_tasks_max 870
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9419513778292239
Summary at N_det = 20971520
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.49483262
# PT2 -0.04789233 0.00009432
# rPT2 -0.04761143 0.00009376
#
# E+PT2 -231.54272495 0.00009432
# E+rPT2 -231.54244405 0.00009376
# ============ =============================
N_det = 20971520
N_states = 1
* State 1
< S^2 > = 3.436252007699006E-003
E = -231.494832618025
Variance = 0.403298605556438 +/- 1.016231827879941E-003
PT norm = 7.681048772070584E-002 +/- 5.875696713213417E-005
PT2 = -4.789232831723787E-002 +/- 9.431670667041103E-005
rPT2 = -4.761142798509103E-002 +/- 9.376351589515322E-005
E+PT2 = -231.542724946342 +/- 9.431670667041103E-005
E+rPT2 = -231.542444046010 +/- 9.376351589515322E-005
-----
Energy components
=================
State 1
---------
Vnn = 203.879818464995
Ven = -945.351648407022
Vee = 278.616725817034
Vecp = 0.000000000000000E+000
T = 231.360271506969
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0542 -231.58194750
-0.0610 -231.58180330
-0.0680 -231.58161873
-0.0748 -231.58214911
-0.0824 -231.58152426
-0.0902 -231.58126328
-0.0992 -231.58134300
=========== ===================
* Number of unique alpha determinants 1877536
* Number of unique beta determinants 1877708
.. >>>>> [ RES MEM : 25.140759 GB ] [ VIRT MEM : 42.244396 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 179535.109630 s ] [ CPU TIME: ************** s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 41943040
* Number of threads for diagonalization 128
* Memory(Gb) 68.60610898211598
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -231.4948326180 0.003436 0.145E-02
1 -231.5059895629 0.003044 0.182E-03
2 -231.5063107218 0.003183 0.195E-04
3 -231.5063604731 0.003234 0.214E-05
4 -231.5063724816 0.003242 0.529E-06
5 -231.5063762769 0.003236 0.186E-06
6 -231.5063776073 0.003234 0.672E-07
7 -231.5063780710 0.003234 0.208E-07
8 -231.5063781986 0.003234 0.556E-08
9 -231.5063782307 0.003234 0.153E-08
10 -231.5063782399 0.003234 0.471E-09
11 -231.5063782429 0.003234 0.157E-09
12 -231.5063782440 0.003234 0.495E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 72.659245 GB ] [ VIRT MEM : 98.619411 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 189545.112434 s ] [ CPU TIME: ************** s ] <<<<< ..
.. >>>>> [ RES MEM : 24.846687 GB ] [ VIRT MEM : 41.900642 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 189549.345641 s ] [ CPU TIME: ************** s ] <<<<< ..
* Energy of state 1 -231.5063782439546
* S^2 of state 1 0.3234472189394820E-02
* Saved determinants 41943040
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 24.838638 GB ] [ VIRT MEM : 41.900642 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 189852.832618 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41942966
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 22.722137 GB ] [ VIRT MEM : 35.668537 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 189867.148242 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41942966
* pt2_n_tasks_max 870
* PT2 Energy denominator -231.5063782439546
.. >>>>> [ RES MEM : 29.065571 GB ] [ VIRT MEM : 42.402920 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 189888.506063 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41942966
* Number of comb teeth 100
.. >>>>> [ RES MEM : 29.065571 GB ] [ VIRT MEM : 42.402920 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 189889.459326 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41942966
* pt2_n_tasks_max 870
* Number of tasks 42719101
* Number of fragmented tasks 15014
* Number of threads for PT2 128
* Memory (Gb) 77.39379144765437
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -231.544064 0.192E-02 0.317672 0.212E-01 0.004633 0.179E-03 3091.6844
4 -231.545644 0.216E-02 0.335261 0.240E-01 0.004776 0.198E-03 3794.5030
5 -231.545414 0.165E-02 0.331552 0.185E-01 0.004772 0.149E-03 4382.8212
6 -231.544868 0.145E-02 0.325725 0.161E-01 0.004719 0.132E-03 4951.4304
7 -231.544912 0.121E-02 0.325424 0.135E-01 0.004728 0.111E-03 5389.1782
8 -231.545381 0.115E-02 0.331028 0.130E-01 0.004769 0.104E-03 5878.7678
9 -231.545603 0.104E-02 0.335050 0.121E-01 0.004774 0.917E-04 6396.9960
10 -231.546030 0.102E-02 0.340050 0.120E-01 0.004810 0.898E-04 6477.0091
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1786 -231.548062 0.992E-04 0.361243 0.106E-02 0.005008 0.959E-05 39314.7393
1795 -231.548063 0.989E-04 0.361258 0.106E-02 0.005008 0.956E-05 39327.8759
1796 -231.548062 0.988E-04 0.361248 0.106E-02 0.005008 0.955E-05 39344.8687
1807 -231.548060 0.985E-04 0.361241 0.105E-02 0.005008 0.952E-05 39379.3835
1809 -231.548059 0.984E-04 0.361227 0.105E-02 0.005008 0.951E-05 39389.5660
1810 -231.548057 0.983E-04 0.361204 0.105E-02 0.005008 0.951E-05 39395.7813
1812 -231.548055 0.983E-04 0.361180 0.105E-02 0.005007 0.950E-05 39403.8072
1814 -231.548055 0.982E-04 0.361183 0.105E-02 0.005007 0.949E-05 39425.9648
1828 -231.548048 0.977E-04 0.361106 0.104E-02 0.005007 0.945E-05 39480.2094
1833 -231.548040 0.977E-04 0.361026 0.104E-02 0.005006 0.944E-05 39508.9679
1841 -231.548037 0.973E-04 0.360993 0.104E-02 0.005006 0.941E-05 39518.3834
1850 -231.548027 0.971E-04 0.360889 0.104E-02 0.005005 0.938E-05 39558.2485
1853 -231.548021 0.971E-04 0.360830 0.104E-02 0.005004 0.938E-05 39565.1784
1854 -231.548014 0.969E-04 0.360766 0.104E-02 0.005003 0.936E-05 39587.6174
1863 -231.548023 0.966E-04 0.360858 0.103E-02 0.005004 0.934E-05 39601.5746
1878 -231.548034 0.961E-04 0.360988 0.103E-02 0.005005 0.928E-05 39651.2939
1884 -231.548039 0.960E-04 0.361039 0.103E-02 0.005006 0.928E-05 39675.6736
1886 -231.548041 0.961E-04 0.361071 0.103E-02 0.005006 0.928E-05 39683.5635
1888 -231.548045 0.960E-04 0.361101 0.103E-02 0.005006 0.928E-05 39712.8040
1899 -231.548045 0.958E-04 0.361113 0.102E-02 0.005006 0.926E-05 39743.7186
1906 -231.548041 0.956E-04 0.361067 0.102E-02 0.005006 0.924E-05 39755.9512
1907 -231.548041 0.955E-04 0.361075 0.102E-02 0.005006 0.923E-05 39767.9581
1911 -231.548036 0.954E-04 0.361024 0.102E-02 0.005005 0.922E-05 39802.8474
1925 -231.548033 0.952E-04 0.360995 0.102E-02 0.005005 0.920E-05 39826.1043
1931 -231.548029 0.950E-04 0.360948 0.102E-02 0.005005 0.919E-05 39847.9204
1933 -231.548032 0.950E-04 0.360977 0.101E-02 0.005005 0.918E-05 39857.4991
1942 -231.548038 0.949E-04 0.361045 0.101E-02 0.005005 0.918E-05 39895.7083
1949 -231.548037 0.947E-04 0.361045 0.101E-02 0.005005 0.916E-05 39907.5527
1951 -231.548042 0.947E-04 0.361095 0.101E-02 0.005006 0.916E-05 39914.4288
1956 -231.548048 0.945E-04 0.361165 0.101E-02 0.005006 0.914E-05 39925.9493
1959 -231.548041 0.945E-04 0.361106 0.101E-02 0.005005 0.914E-05 39941.5945
1969 -231.548038 0.943E-04 0.361044 0.101E-02 0.005005 0.912E-05 39975.8007
1975 -231.548031 0.941E-04 0.360977 0.100E-02 0.005005 0.910E-05 39998.5365
1982 -231.548025 0.940E-04 0.360898 0.100E-02 0.005004 0.909E-05 40034.6963
1996 -231.548026 0.934E-04 0.360925 0.997E-03 0.005004 0.904E-05 40070.0445
1999 -231.548023 0.933E-04 0.360901 0.996E-03 0.005004 0.903E-05 40076.9663
2000 -231.548023 0.933E-04 0.360899 0.995E-03 0.005004 0.903E-05 40084.4345
2006 -231.548023 0.931E-04 0.360902 0.994E-03 0.005004 0.901E-05 40100.7365
2011 -231.548024 0.930E-04 0.360905 0.993E-03 0.005004 0.900E-05 40124.3259
2019 -231.548019 0.927E-04 0.360856 0.990E-03 0.005003 0.897E-05 40148.4580
2027 -231.548014 0.927E-04 0.360798 0.989E-03 0.005003 0.897E-05 40192.8629
2037 -231.548008 0.923E-04 0.360725 0.985E-03 0.005002 0.892E-05 40203.8531
2038 -231.548009 0.922E-04 0.360734 0.984E-03 0.005003 0.892E-05 40208.3330
2047 -231.548010 0.920E-04 0.360764 0.982E-03 0.005003 0.890E-05 40244.2583
2050 -231.548010 0.919E-04 0.360753 0.981E-03 0.005003 0.888E-05 40251.8579
2051 -231.548011 0.918E-04 0.360770 0.980E-03 0.005003 0.888E-05 40266.7465
2055 -231.548009 0.917E-04 0.360751 0.979E-03 0.005002 0.887E-05 40271.2571
2061 -231.548010 0.915E-04 0.360765 0.977E-03 0.005002 0.885E-05 40296.3898
2068 -231.548008 0.916E-04 0.360753 0.978E-03 0.005002 0.885E-05 40321.5258
2082 -231.548011 0.912E-04 0.360773 0.974E-03 0.005003 0.882E-05 40366.7944
2085 -231.548008 0.911E-04 0.360740 0.973E-03 0.005002 0.881E-05 40372.8512
2087 -231.548007 0.910E-04 0.360731 0.972E-03 0.005002 0.880E-05 40380.6173
2097 -231.548004 0.908E-04 0.360692 0.970E-03 0.005002 0.877E-05 40418.8974
2100 -231.548007 0.907E-04 0.360721 0.968E-03 0.005002 0.876E-05 40429.9368
2103 -231.548005 0.906E-04 0.360700 0.967E-03 0.005002 0.875E-05 40438.2842
2104 -231.548002 0.906E-04 0.360667 0.967E-03 0.005002 0.875E-05 40453.7279
2113 -231.548004 0.903E-04 0.360708 0.965E-03 0.005002 0.873E-05 40469.3976
2119 -231.548001 0.902E-04 0.360674 0.963E-03 0.005002 0.871E-05 40493.4678
2132 -231.548008 0.899E-04 0.360760 0.960E-03 0.005002 0.869E-05 40539.2998
2134 -231.548005 0.899E-04 0.360736 0.960E-03 0.005002 0.869E-05 40542.7581
2136 -231.548006 0.898E-04 0.360740 0.959E-03 0.005002 0.868E-05 40588.1028
2148 -231.548010 0.898E-04 0.360786 0.960E-03 0.005002 0.868E-05 40590.6032
2150 -231.548008 0.898E-04 0.360762 0.959E-03 0.005002 0.867E-05 40602.3520
2154 -231.548007 0.896E-04 0.360760 0.957E-03 0.005002 0.866E-05 40609.7616
2158 -231.548009 0.895E-04 0.360771 0.956E-03 0.005002 0.865E-05 40623.0351
2163 -231.548007 0.896E-04 0.360754 0.957E-03 0.005002 0.865E-05 40640.7503
2170 -231.548016 0.896E-04 0.360848 0.958E-03 0.005003 0.866E-05 40660.6744
2184 -231.548018 0.891E-04 0.360865 0.953E-03 0.005003 0.861E-05 40710.5439
2185 -231.548021 0.891E-04 0.360893 0.953E-03 0.005003 0.861E-05 40717.6732
2199 -231.548035 0.891E-04 0.361042 0.952E-03 0.005005 0.861E-05 40759.9226
2200 -231.548036 0.890E-04 0.361044 0.951E-03 0.005005 0.860E-05 40761.8554
2201 -231.548034 0.890E-04 0.361023 0.951E-03 0.005005 0.860E-05 40765.7304
2204 -231.548032 0.889E-04 0.361006 0.950E-03 0.005004 0.859E-05 40787.8043
2211 -231.548029 0.887E-04 0.360960 0.948E-03 0.005004 0.857E-05 40796.4953
2217 -231.548028 0.886E-04 0.360948 0.946E-03 0.005004 0.856E-05 40816.2758
2224 -231.548027 0.884E-04 0.360940 0.944E-03 0.005004 0.854E-05 40833.8291
2239 -231.548016 0.881E-04 0.360816 0.941E-03 0.005003 0.851E-05 40895.5917
2241 -231.548017 0.880E-04 0.360833 0.941E-03 0.005003 0.850E-05 40897.5781
2254 -231.548011 0.877E-04 0.360774 0.937E-03 0.005003 0.847E-05 40922.5933
2255 -231.548008 0.877E-04 0.360739 0.938E-03 0.005002 0.847E-05 40926.9893
2256 -231.548010 0.877E-04 0.360763 0.938E-03 0.005002 0.847E-05 40935.6949
2258 -231.547998 0.874E-04 0.360639 0.935E-03 0.005001 0.843E-05 40970.2228
2277 -231.547999 0.870E-04 0.360643 0.930E-03 0.005001 0.839E-05 40972.6768
2292 -231.547992 0.866E-04 0.360577 0.926E-03 0.005001 0.835E-05 40987.9239
2306 -231.547997 0.864E-04 0.360642 0.925E-03 0.005001 0.834E-05 41000.0452
2354 -231.548007 0.860E-04 0.360763 0.920E-03 0.005002 0.829E-05 41017.1922
2355 -231.548008 0.860E-04 0.360768 0.920E-03 0.005002 0.829E-05 41073.4702
2377 -231.548021 0.857E-04 0.360902 0.917E-03 0.005003 0.826E-05 41098.4246
2392 -231.548027 0.853E-04 0.360970 0.914E-03 0.005004 0.822E-05 41113.2977
2411 -231.548022 0.850E-04 0.360921 0.910E-03 0.005003 0.819E-05 41147.7423
2426 -231.548012 0.847E-04 0.360810 0.906E-03 0.005002 0.816E-05 41149.1056
2437 -231.548015 0.846E-04 0.360850 0.906E-03 0.005003 0.815E-05 41166.7575
2486 -231.547990 0.837E-04 0.360577 0.896E-03 0.005000 0.806E-05 41170.6066
2489 -231.547990 0.836E-04 0.360572 0.896E-03 0.005000 0.806E-05 41248.2551
2505 -231.547984 0.829E-04 0.360498 0.887E-03 0.005000 0.799E-05 41271.9901
2506 -231.547984 0.829E-04 0.360504 0.887E-03 0.005000 0.799E-05 41356.7506
2625 -231.547983 0.812E-04 0.360455 0.867E-03 0.005000 0.783E-05 41357.8351
2633 -231.547978 0.810E-04 0.360398 0.865E-03 0.005000 0.782E-05 41368.6592
2635 -231.547982 0.811E-04 0.360445 0.867E-03 0.005000 0.783E-05 41372.3251
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
4.999084894584397E-003
-------
.. >>>>> [ RES MEM : 29.891472 GB ] [ VIRT MEM : 45.320740 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 231475.349238 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41942966
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 29.891472 GB ] [ VIRT MEM : 45.320740 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 231476.421509 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41942966
* pt2_n_tasks_max 870
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9498661601710757
Summary at N_det = 41943040
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.50637824
# PT2 -0.04159337 0.00008074
# rPT2 -0.04138648 0.00008034
#
# E+PT2 -231.54797161 0.00008074
# E+rPT2 -231.54776472 0.00008034
# ============ =============================
N_det = 41943040
N_states = 1
* State 1
< S^2 > = 3.234472189394820E-003
E = -231.506378243955
Variance = 0.360317198864459 +/- 8.631217878406062E-004
PT norm = 7.070420705010698E-002 +/- 5.509429534773980E-005
PT2 = -4.159337093308992E-002 +/- 8.074416054647561E-005
rPT2 = -4.138647642395882E-002 +/- 8.034252146104687E-005
E+PT2 = -231.547971614888 +/- 8.074416054647561E-005
E+rPT2 = -231.547764720379 +/- 8.034252146104687E-005
-----
Energy components
=================
State 1
---------
Vnn = 203.879818464995
Ven = -945.364755612016
Vee = 278.595518170649
Vecp = 0.000000000000000E+000
T = 231.383040732418
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0476 -231.58313913
-0.0542 -231.58257216
-0.0610 -231.58226245
-0.0680 -231.58201200
-0.0748 -231.58227521
-0.0824 -231.58180670
-0.0902 -231.58156131
=========== ===================
* Number of unique alpha determinants 3284892
* Number of unique beta determinants 3285006
.. >>>>> [ RES MEM : 47.429684 GB ] [ VIRT MEM : 69.275723 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 236223.527205 s ] [ CPU TIME: ************** s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 83886080
* Number of threads for diagonalization 128
* Memory(Gb) 134.7429233454168
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
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