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Added outputs in output
2021-06-21 14:01:29 +02:00
Master : irene5676
Slaves : irene5685,irene5706,irene5689,irene5688
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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 triazine
as a single-node job before re-submitting the current job.
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Date: 11/05/2021 17:31:38
===============
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 : triazine
Task server running : tcp://10.131.12.57:41279
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.012863 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.000421 s ] [ CPU TIME: 0.024893 s ] <<<<< ..
* mo_num 99
MO map initialized: 12253725
.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.016342 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.063844 s ] [ CPU TIME: 2.143642 s ] <<<<< ..
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.016617 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.081414 s ] [ CPU TIME: 4.376633 s ] <<<<< ..
* N_int 2
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.016617 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.087894 s ] [ CPU TIME: 5.199767 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.016617 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.093895 s ] [ CPU TIME: 5.962782 s ] <<<<< ..
AO map initialized : 15487395
Providing the AO integrals
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.016811 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.257464 s ] [ CPU TIME: 26.728264 s ] <<<<< ..
.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.016811 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.258328 s ] [ CPU TIME: 26.838314 s ] <<<<< ..
.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.016811 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.259202 s ] [ CPU TIME: 26.950021 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.016933 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.458435 s ] [ CPU TIME: 47.460793 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.016975 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.465563 s ] [ CPU TIME: 48.341287 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.017002 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.471530 s ] [ CPU TIME: 49.050406 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.017002 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.472970 s ] [ CPU TIME: 49.231887 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.017181 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.477666 s ] [ CPU TIME: 49.824318 s ] <<<<< ..
.. >>>>> [ IO READ: is_periodic ] <<<<< ..
.. >>>>> [ RES MEM : 0.019405 GB ] [ VIRT MEM : 8.754208 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.536837 s ] [ CPU TIME: 53.722895 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019878 GB ] [ VIRT MEM : 8.765972 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.539581 s ] [ CPU TIME: 53.839122 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.019917 GB ] [ VIRT MEM : 8.765972 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.544221 s ] [ CPU TIME: 54.429390 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.019924 GB ] [ VIRT MEM : 8.765972 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.548604 s ] [ CPU TIME: 54.986987 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.019939 GB ] [ VIRT MEM : 8.765972 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.555538 s ] [ CPU TIME: 55.867869 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 -1.118759 -0.645916
C 6.000000 0.000000 0.000000 1.291831
C 6.000000 0.000000 1.118759 -0.645916
N 7.000000 0.000000 -1.188663 0.686275
N 7.000000 0.000000 1.188663 0.686275
N 7.000000 0.000000 0.000000 -1.372550
H 1.000000 0.000000 2.054778 -1.186327
H 1.000000 0.000000 -2.054778 -1.186327
H 1.000000 0.000000 0.000000 2.372653
================ ============ ============ ============ ============
Minimal interatomic distance found: 1.0808 Angstrom
Sorting the map
AO integrals provided:
Size of AO map : 93.1132259368896 MB
Number of AO integrals : 8083149
cpu time : 342.833891000000 s
wall time : 3.10452294349670 s ( x 110.430458154017 )
AO -> MO integrals transformation
---------------------------------
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.136513 GB ] [ VIRT MEM : 8.919765 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.236097 s ] [ CPU TIME: 348.845798 s ] <<<<< ..
Read mo_coef
Buffers : 34.05917 MB / core
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 0.901016 GB ] [ VIRT MEM : 11.799889 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.393039 s ] [ CPU TIME: 366.141138 s ] <<<<< ..
.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.901016 GB ] [ VIRT MEM : 11.799889 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.394149 s ] [ CPU TIME: 366.286640 s ] <<<<< ..
37.14286 % in 2.67857193946838 s 99.3486595153809 MB
Molecular integrals provided:
Size of MO map 99.3486595153809 MB
Number of MO integrals: 6410111
cpu time : 313.758289000000 s
wall time : 3.08472704887390 s ( x 101.713468980842 )
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 0.364956 GB ] [ VIRT MEM : 9.233570 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.296107 s ] [ CPU TIME: 664.190497 s ] <<<<< ..
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.365181 GB ] [ VIRT MEM : 9.233570 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.298259 s ] [ CPU TIME: 664.464799 s ] <<<<< ..
* mo_label Canonical
* Number of determinants 1
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.365181 GB ] [ VIRT MEM : 9.233570 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.337272 s ] [ CPU TIME: 669.420040 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.365181 GB ] [ VIRT MEM : 9.233570 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.343200 s ] [ CPU TIME: 670.173262 s ] <<<<< ..
* Dimension of the psi arrays 5242880
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.521244 GB ] [ VIRT MEM : 9.405449 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.452928 s ] [ CPU TIME: 684.205079 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 0.560516 GB ] [ VIRT MEM : 9.448421 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.479922 s ] [ CPU TIME: 686.517626 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 0.560516 GB ] [ VIRT MEM : 9.448421 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.481676 s ] [ CPU TIME: 686.517925 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 1.419964 GB ] [ VIRT MEM : 11.572269 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.718549 s ] [ CPU TIME: 715.730331 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 1.419964 GB ] [ VIRT MEM : 11.572269 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.719264 s ] [ CPU TIME: 715.803521 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.419964 GB ] [ VIRT MEM : 11.572269 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.726222 s ] [ CPU TIME: 716.485888 s ] <<<<< ..
.. >>>>> [ IO READ: restore_symm ] <<<<< ..
.. >>>>> [ RES MEM : 1.424248 GB ] [ VIRT MEM : 11.632378 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.753256 s ] [ CPU TIME: 719.921612 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.424389 GB ] [ VIRT MEM : 11.632378 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.817060 s ] [ CPU TIME: 728.088365 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.424389 GB ] [ VIRT MEM : 11.632378 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.817725 s ] [ CPU TIME: 728.175379 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 1.424389 GB ] [ VIRT MEM : 11.632378 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.882525 s ] [ CPU TIME: 736.467808 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 1.424389 GB ] [ VIRT MEM : 11.632378 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.892117 s ] [ CPU TIME: 737.686400 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.424389 GB ] [ VIRT MEM : 11.632378 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.892360 s ] [ CPU TIME: 737.718333 s ] <<<<< ..
* Nuclear repulsion energy 212.1077264149157
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 1.424389 GB ] [ VIRT MEM : 11.632378 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.008857 s ] [ CPU TIME: 752.513198 s ] <<<<< ..
.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< ..
.. >>>>> [ RES MEM : 1.717281 GB ] [ VIRT MEM : 11.954662 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.127204 s ] [ CPU TIME: 767.634090 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.717648 GB ] [ VIRT MEM : 11.954796 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.344321 s ] [ CPU TIME: 790.623619 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.717648 GB ] [ VIRT MEM : 12.126675 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.347311 s ] [ CPU TIME: 791.003628 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 1.717648 GB ] [ VIRT MEM : 12.126675 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.476147 s ] [ CPU TIME: 807.366952 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.717648 GB ] [ VIRT MEM : 12.126675 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.477059 s ] [ CPU TIME: 807.483334 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.717648 GB ] [ VIRT MEM : 12.126675 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.478013 s ] [ CPU TIME: 807.603497 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.717648 GB ] [ VIRT MEM : 12.126675 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.478847 s ] [ CPU TIME: 807.711725 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.717648 GB ] [ VIRT MEM : 12.126675 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.479724 s ] [ CPU TIME: 807.822686 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 1.717648 GB ] [ VIRT MEM : 12.126675 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.480552 s ] [ CPU TIME: 807.928515 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 1.717648 GB ] [ VIRT MEM : 12.126675 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.481340 s ] [ CPU TIME: 808.028814 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 1.717648 GB ] [ VIRT MEM : 12.126675 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.482131 s ] [ CPU TIME: 808.129582 s ] <<<<< ..
* Target maximum memory (GB) 250
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.766438 GB ] [ VIRT MEM : 12.179512 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.499786 s ] [ CPU TIME: 810.276685 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.766655 GB ] [ VIRT MEM : 12.179512 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.500278 s ] [ CPU TIME: 810.339624 s ] <<<<< ..
* Energy of state 1 -278.7173193913808
* S^2 of state 1 0.000000000000000
* Saved determinants 1
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.766766 GB ] [ VIRT MEM : 12.179699 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.049979 s ] [ CPU TIME: 871.982658 s ] <<<<< ..
* Number of generators 1
* Number of comb teeth 1
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 1.766766 GB ] [ VIRT MEM : 12.179699 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.050727 s ] [ CPU TIME: 872.083315 s ] <<<<< ..
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 1.766766 GB ] [ VIRT MEM : 12.179699 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.051584 s ] [ CPU TIME: 872.191968 s ] <<<<< ..
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 1.766766 GB ] [ VIRT MEM : 12.179699 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.052381 s ] [ CPU TIME: 872.293235 s ] <<<<< ..
* Number of unique beta determinants 1
* Number of unique alpha determinants 1
.. >>>>> [ RES MEM : 1.767178 GB ] [ VIRT MEM : 12.738316 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.053001 s ] [ CPU TIME: 872.371354 s ] <<<<< ..
* Number of selectors 1
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
.. >>>>> [ RES MEM : 1.767403 GB ] [ VIRT MEM : 12.996235 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.054129 s ] [ CPU TIME: 872.516327 s ] <<<<< ..
* Number of core MOs 6
* pt2_n_tasks_max 1
* PT2 Energy denominator -278.7173193913808
* Estimated memory/thread (Gb) 0.1490116119384766E-06
* Number of active MOs 93
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
* Number of virtual MOs 0
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 1.770218 GB ] [ VIRT MEM : 13.211086 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.496010 s ] [ CPU TIME: 920.418527 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.770676 GB ] [ VIRT MEM : 13.211086 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.610104 s ] [ CPU TIME: 920.532110 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.770676 GB ] [ VIRT MEM : 13.211086 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.610930 s ] [ CPU TIME: 920.532368 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.770676 GB ] [ VIRT MEM : 13.211086 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.662372 s ] [ CPU TIME: 920.532706 s ] <<<<< ..
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.770676 GB ] [ VIRT MEM : 13.211086 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.663704 s ] [ CPU TIME: 920.532957 s ] <<<<< ..
Overlap of perturbed states:
0.500688273745658
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio -0.3252192007263079E-12
Summary at N_det = 1
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -278.71731939
# PT2 -1.04919085 0.00000000
# rPT2 -0.69913976 0.00000000
#
# E+PT2 -279.76651024 0.00000000
# E+rPT2 -279.41645916 0.00000000
# ============ =============================
N_det = 1
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -278.717319391381
Variance = 2.90628298734812 +/- 0.000000000000000E+000
PT norm = 0.707593296849015 +/- 0.000000000000000E+000
PT2 = -1.04919084646354 +/- 0.000000000000000E+000
rPT2 = -0.699139764612672 +/- 0.000000000000000E+000
E+PT2 = -279.766510237844 +/- 0.000000000000000E+000
E+rPT2 = -279.416459155993 +/- 0.000000000000000E+000
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.769241 GB ] [ VIRT MEM : 13.211086 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.995261 s ] [ CPU TIME: 920.866245 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 = 212.107726414916
Ven = -1075.79720508275
Vee = 306.617454676155
Vecp = 0.000000000000000E+000
T = 278.354704600304
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.784534 GB ] [ VIRT MEM : 13.234570 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.179311 s ] [ CPU TIME: 944.158542 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.784538 GB ] [ VIRT MEM : 13.234570 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.217219 s ] [ CPU TIME: 948.968951 s ] <<<<< ..
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.784538 GB ] [ VIRT MEM : 13.234570 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.255804 s ] [ CPU TIME: 953.864151 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 1.784546 GB ] [ VIRT MEM : 13.234570 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.339708 s ] [ CPU TIME: 964.495195 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.785919 GB ] [ VIRT MEM : 13.234570 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.493864 s ] [ CPU TIME: 984.223624 s ] <<<<< ..
* Energy of state 1 -278.7408207378770
* S^2 of state 1 0.2539533429744078E-01
* Saved determinants 5
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.786144 GB ] [ VIRT MEM : 13.234570 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.933987 s ] [ CPU TIME: 1024.752670 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 4
* Number of unique alpha determinants 4
.. >>>>> [ RES MEM : 1.786144 GB ] [ VIRT MEM : 13.234570 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.934441 s ] [ CPU TIME: 1024.815118 s ] <<<<< ..
* Number of selectors 5
Starting slaves
* pt2_n_tasks_max 1
* PT2 Energy denominator -278.7408207378770
* Estimated memory/thread (Gb) 0.7450580596923828E-06
Overlap of perturbed states:
0.428683843122199
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.3278829274439601E-01
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -278.74082074
# PT2 -0.99044786 0.00000000
# rPT2 -0.69325895 0.00000000
#
# E+PT2 -279.73126860 0.00000000
# E+rPT2 -279.43407969 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 2.539533429744078E-002
E = -278.740820737877
Variance = 2.86552945606704 +/- 0.000000000000000E+000
PT norm = 0.654739523109915 +/- 0.000000000000000E+000
PT2 = -0.990447863881335 +/- 0.000000000000000E+000
rPT2 = -0.693258952041372 +/- 0.000000000000000E+000
E+PT2 = -279.731268601758 +/- 0.000000000000000E+000
E+rPT2 = -279.434079689918 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 212.107726414916
Ven = -1075.73702309283
Vee = 306.529605149171
Vecp = 0.000000000000000E+000
T = 278.358870790866
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6991 -281.51127442
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.003010 GB ] [ VIRT MEM : 13.470909 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.045183 s ] [ CPU TIME: 1130.805448 s ] <<<<< ..
* Energy of state 1 -278.7526902944654
* S^2 of state 1 0.3119241463803644E-01
* Saved determinants 10
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.003120 GB ] [ VIRT MEM : 13.470909 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.691252 s ] [ CPU TIME: 1177.249269 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 9
* Number of unique alpha determinants 9
.. >>>>> [ RES MEM : 2.003120 GB ] [ VIRT MEM : 13.470909 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.691684 s ] [ CPU TIME: 1177.308589 s ] <<<<< ..
* Number of selectors 10
* pt2_n_tasks_max 1
* PT2 Energy denominator -278.7526902944654
* Estimated memory/thread (Gb) 0.1490116119384766E-05
Overlap of perturbed states:
0.403809935368187
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.4906412553149607E-01
Summary at N_det = 10
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -278.75269029
# PT2 -0.96236901 0.00000000
# rPT2 -0.68554082 0.00000000
#
# E+PT2 -279.71505930 0.00000000
# E+rPT2 -279.43823111 0.00000000
# ============ =============================
N_det = 10
N_states = 1
* State 1
< S^2 > = 3.119241463803644E-002
E = -278.752690294465
Variance = 2.83894001705224 +/- 0.000000000000000E+000
PT norm = 0.635460412117220 +/- 0.000000000000000E+000
PT2 = -0.962369008662148 +/- 0.000000000000000E+000
rPT2 = -0.685540816043406 +/- 0.000000000000000E+000
E+PT2 = -279.715059303128 +/- 0.000000000000000E+000
E+rPT2 = -279.438231110509 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 212.107726414916
Ven = -1075.70278034682
Vee = 306.476197175443
Vecp = 0.000000000000000E+000
T = 278.366166461997
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6933 -279.80696888
-0.6991 -280.50110299
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.004498 GB ] [ VIRT MEM : 13.470909 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.072692 s ] [ CPU TIME: 1286.700570 s ] <<<<< ..
* Energy of state 1 -278.7659892672352
* S^2 of state 1 0.1421025250640797E-01
* Saved determinants 20
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.004608 GB ] [ VIRT MEM : 13.470909 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.779051 s ] [ CPU TIME: 1333.331829 s ] <<<<< ..
* Number of generators 20
* Number of comb teeth 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Number of unique beta determinants 11
* Number of unique alpha determinants 11
.. >>>>> [ RES MEM : 2.004608 GB ] [ VIRT MEM : 13.470909 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.779501 s ] [ CPU TIME: 1333.395213 s ] <<<<< ..
* Number of selectors 20
* pt2_n_tasks_max 1
* PT2 Energy denominator -278.7659892672352
* Estimated memory/thread (Gb) 0.2980232238769531E-05
Overlap of perturbed states:
0.376646740510400
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.6685580770373573E-01
Summary at N_det = 20
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -278.76598927
# PT2 -0.93517388 0.00000000
# rPT2 -0.67931289 0.00000000
#
# E+PT2 -279.70116314 0.00000000
# E+rPT2 -279.44530216 0.00000000
# ============ =============================
N_det = 20
N_states = 1
* State 1
< S^2 > = 1.421025250640797E-002
E = -278.765989267235
Variance = 2.81446214973690 +/- 0.000000000000000E+000
PT norm = 0.613715520832250 +/- 0.000000000000000E+000
PT2 = -0.935173876806628 +/- 0.000000000000000E+000
rPT2 = -0.679312890727440 +/- 0.000000000000000E+000
E+PT2 = -279.701163144042 +/- 0.000000000000000E+000
E+rPT2 = -279.445302157963 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 212.107726414916
Ven = -1075.68517756177
Vee = 306.439623399898
Vecp = 0.000000000000000E+000
T = 278.371838479725
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6855 -280.21657886
-0.6933 -279.98407290
-0.6991 -280.35021247
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.009853 GB ] [ VIRT MEM : 13.470909 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.052390 s ] [ CPU TIME: 1468.399355 s ] <<<<< ..
* Energy of state 1 -278.7774858374293
* S^2 of state 1 0.7586596835705318E-02
* Saved determinants 40
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.009964 GB ] [ VIRT MEM : 13.470947 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.625188 s ] [ CPU TIME: 1530.169390 s ] <<<<< ..
* Number of generators 40
* Number of comb teeth 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Number of unique beta determinants 19
* Number of unique alpha determinants 19
.. >>>>> [ RES MEM : 2.009964 GB ] [ VIRT MEM : 13.470947 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.625656 s ] [ CPU TIME: 1530.233343 s ] <<<<< ..
* Number of selectors 40
* pt2_n_tasks_max 1
* PT2 Energy denominator -278.7774858374293
* Estimated memory/thread (Gb) 0.5960464477539062E-05
Overlap of perturbed states:
0.357937497763850
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8222014931931959E-01
Summary at N_det = 40
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -278.77748584
# PT2 -0.91199907 0.00000000
# rPT2 -0.67160608 0.00000000
#
# E+PT2 -279.68948491 0.00000000
# E+rPT2 -279.44909191 0.00000000
# ============ =============================
N_det = 40
N_states = 1
* State 1
< S^2 > = 7.586596835705318E-003
E = -278.777485837429
Variance = 2.78529426088120 +/- 0.000000000000000E+000
PT norm = 0.598278779302634 +/- 0.000000000000000E+000
PT2 = -0.911999074618137 +/- 0.000000000000000E+000
rPT2 = -0.671606076214810 +/- 0.000000000000000E+000
E+PT2 = -279.689484912047 +/- 0.000000000000000E+000
E+rPT2 = -279.449091913644 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 212.107726414916
Ven = -1075.64055206909
Vee = 306.385976053538
Vecp = 0.000000000000000E+000
T = 278.369363763211
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6793 -279.77934807
-0.6855 -279.96567129
-0.6933 -279.93786685
-0.6991 -280.18628797
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.017048 GB ] [ VIRT MEM : 13.629047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.818306 s ] [ CPU TIME: 1649.578692 s ] <<<<< ..
* Energy of state 1 -278.7899790769791
* S^2 of state 1 0.1121308447933920E-01
* Saved determinants 80
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.017319 GB ] [ VIRT MEM : 13.629230 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.246562 s ] [ CPU TIME: 1702.488988 s ] <<<<< ..
* Number of generators 80
* Number of comb teeth 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Number of unique beta determinants 33
* Number of unique alpha determinants 34
.. >>>>> [ RES MEM : 2.017467 GB ] [ VIRT MEM : 13.629230 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.247084 s ] [ CPU TIME: 1702.558770 s ] <<<<< ..
* Number of selectors 80
* pt2_n_tasks_max 1
* PT2 Energy denominator -278.7899790769791
* Estimated memory/thread (Gb) 0.1192092895507812E-04
Overlap of perturbed states:
0.339966316092566
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9876400618423598E-01
Summary at N_det = 80
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -278.78997908
# PT2 -0.88843820 0.00000000
# rPT2 -0.66303025 0.00000000
#
# E+PT2 -279.67841728 0.00000000
# E+rPT2 -279.45300933 0.00000000
# ============ =============================
N_det = 80
N_states = 1
* State 1
< S^2 > = 1.121308447933920E-002
E = -278.789979076979
Variance = 2.75553268646492 +/- 0.000000000000000E+000
PT norm = 0.583066305056780 +/- 0.000000000000000E+000
PT2 = -0.888438204928472 +/- 0.000000000000000E+000
rPT2 = -0.663030252520988 +/- 0.000000000000000E+000
E+PT2 = -279.678417281908 +/- 0.000000000000000E+000
E+rPT2 = -279.453009329500 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 212.107726414916
Ven = -1075.59129526079
Vee = 306.333886792485
Vecp = 0.000000000000000E+000
T = 278.359702976411
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6716 -279.75587997
-0.6793 -279.76668535
-0.6855 -279.87131543
-0.6933 -279.88470283
-0.6991 -280.06414551
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.025089 GB ] [ VIRT MEM : 13.807117 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.367267 s ] [ CPU TIME: 1825.508511 s ] <<<<< ..
* Energy of state 1 -278.8069368954951
* S^2 of state 1 0.1463765184293135E-01
* Saved determinants 160
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.025276 GB ] [ VIRT MEM : 13.807117 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.066010 s ] [ CPU TIME: 1885.154390 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 72
* Number of unique alpha determinants 71
.. >>>>> [ RES MEM : 2.025425 GB ] [ VIRT MEM : 13.807117 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.066991 s ] [ CPU TIME: 1885.282997 s ] <<<<< ..
* Number of selectors 160
* pt2_n_tasks_max 1
* PT2 Energy denominator -278.8069368954951
* Estimated memory/thread (Gb) 0.2384185791015625E-04
Overlap of perturbed states:
0.320922515426355
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.1211161708289270
Summary at N_det = 160
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -278.80693690
# PT2 -0.85901259 0.00000000
# rPT2 -0.65031263 0.00000000
#
# E+PT2 -279.66594949 0.00000000
# E+rPT2 -279.45724952 0.00000000
# ============ =============================
N_det = 160
N_states = 1
* State 1
< S^2 > = 1.463765184293135E-002
E = -278.806936895495
Variance = 2.71533517273749 +/- 0.000000000000000E+000
PT norm = 0.566500234268579 +/- 0.000000000000000E+000
PT2 = -0.859012590553826 +/- 0.000000000000000E+000
rPT2 = -0.650312626608959 +/- 0.000000000000000E+000
E+PT2 = -279.665949486049 +/- 0.000000000000000E+000
E+rPT2 = -279.457249522104 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 212.107726414916
Ven = -1075.64885816844
Vee = 306.343958458904
Vecp = 0.000000000000000E+000
T = 278.390236399127
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6630 -279.67407071
-0.6716 -279.70408288
-0.6793 -279.72502848
-0.6855 -279.79106208
-0.6933 -279.81838733
-0.6991 -279.94682577
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.036171 GB ] [ VIRT MEM : 14.022129 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.645332 s ] [ CPU TIME: 2088.223588 s ] <<<<< ..
* Energy of state 1 -278.8287653985201
* S^2 of state 1 0.2034901965472197E-01
* Saved determinants 320
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.036354 GB ] [ VIRT MEM : 14.022129 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.480667 s ] [ CPU TIME: 2211.910457 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 127
* Number of unique alpha determinants 126
.. >>>>> [ RES MEM : 2.036354 GB ] [ VIRT MEM : 14.022129 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.481289 s ] [ CPU TIME: 2211.991397 s ] <<<<< ..
* Number of selectors 320
* pt2_n_tasks_max 1
* PT2 Energy denominator -278.8287653985201
* Estimated memory/thread (Gb) 0.4768371582031250E-04
Overlap of perturbed states:
0.298456038215721
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.1494333963203409
Summary at N_det = 320
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -278.82876540
# PT2 -0.82366844 0.00000000
# rPT2 -0.63434449 0.00000000
#
# E+PT2 -279.65243383 0.00000000
# E+rPT2 -279.46310989 0.00000000
# ============ =============================
N_det = 320
N_states = 1
* State 1
< S^2 > = 2.034901965472197E-002
E = -278.828765398520
Variance = 2.66338664083103 +/- 0.000000000000000E+000
PT norm = 0.546311301563240 +/- 0.000000000000000E+000
PT2 = -0.823668435158055 +/- 0.000000000000000E+000
rPT2 = -0.634344491392949 +/- 0.000000000000000E+000
E+PT2 = -279.652433833678 +/- 0.000000000000000E+000
E+rPT2 = -279.463109889913 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 212.107726414916
Ven = -1075.65443249179
Vee = 306.311122075119
Vecp = 0.000000000000000E+000
T = 278.406818603231
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6503 -279.69591679
-0.6630 -279.68679490
-0.6716 -279.69780372
-0.6793 -279.71034457
-0.6855 -279.75075483
-0.6933 -279.77460048
-0.6991 -279.86374485
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.054783 GB ] [ VIRT MEM : 14.569618 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.605537 s ] [ CPU TIME: 2442.234557 s ] <<<<< ..
* Energy of state 1 -278.8569568493189
* S^2 of state 1 0.2272033523489277E-01
* Saved determinants 640
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.054794 GB ] [ VIRT MEM : 14.569618 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.112856 s ] [ CPU TIME: 2498.910478 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 200
* Number of unique alpha determinants 199
.. >>>>> [ RES MEM : 2.054794 GB ] [ VIRT MEM : 14.569618 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.113651 s ] [ CPU TIME: 2499.013404 s ] <<<<< ..
* Number of selectors 640
* pt2_n_tasks_max 1
* PT2 Energy denominator -278.8569568493189
* Estimated memory/thread (Gb) 0.9536743164062500E-04
Overlap of perturbed states:
0.272582343562559
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.1855864027778658
Summary at N_det = 640
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -278.85695685
# PT2 -0.77980621 0.00000000
# rPT2 -0.61277466 0.00000000
#
# E+PT2 -279.63676306 0.00000000
# E+rPT2 -279.46973151 0.00000000
# ============ =============================
N_det = 640
N_states = 1
* State 1
< S^2 > = 2.272033523489277E-002
E = -278.856956849319
Variance = 2.59478878314882 +/- 0.000000000000000E+000
PT norm = 0.522094190316804 +/- 0.000000000000000E+000
PT2 = -0.779806209903971 +/- 0.000000000000000E+000
rPT2 = -0.612774657646848 +/- 0.000000000000000E+000
E+PT2 = -279.636763059223 +/- 0.000000000000000E+000
E+rPT2 = -279.469731506966 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 212.107726414916
Ven = -1075.67832943314
Vee = 306.279380640983
Vecp = 0.000000000000000E+000
T = 278.434265527925
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6343 -279.65784418
-0.6503 -279.67275631
-0.6630 -279.67518514
-0.6716 -279.68334887
-0.6793 -279.69279116
-0.6855 -279.71896010
-0.6933 -279.73782817
=========== ===================
* Number of unique alpha determinants 332
* Number of unique beta determinants 334
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 2.063019 GB ] [ VIRT MEM : 14.632206 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.547208 s ] [ CPU TIME: 2736.645906 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 2.063114 GB ] [ VIRT MEM : 14.632206 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.561126 s ] [ CPU TIME: 2738.417150 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 2.063114 GB ] [ VIRT MEM : 14.632206 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.569104 s ] [ CPU TIME: 2739.431004 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 2.063114 GB ] [ VIRT MEM : 14.632206 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.571159 s ] [ CPU TIME: 2739.691908 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 2.063114 GB ] [ VIRT MEM : 14.632206 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.628869 s ] [ CPU TIME: 2747.022132 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.063114 GB ] [ VIRT MEM : 14.632206 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.629134 s ] [ CPU TIME: 2747.055831 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) 0.3689613193273544E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -278.8569568493 0.022720 0.187E-01
1 -278.8932072328 0.030744 0.165E-03
2 -278.8934414845 0.031722 0.447E-05
3 -278.8934478403 0.031659 0.213E-06
4 -278.8934481422 0.031655 0.610E-08
5 -278.8934481518 0.031653 0.153E-09
6 -278.8934481520 0.031653 0.347E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.065441 GB ] [ VIRT MEM : 14.633263 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.652142 s ] [ CPU TIME: 2749.990817 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.065441 GB ] [ VIRT MEM : 14.633263 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.652403 s ] [ CPU TIME: 2750.025918 s ] <<<<< ..
* Energy of state 1 -278.8934481520388
* S^2 of state 1 0.3165295139268190E-01
* Saved determinants 1280
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.065617 GB ] [ VIRT MEM : 14.633263 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.220189 s ] [ CPU TIME: 2810.090302 s ] <<<<< ..
* Number of generators 1280
* Number of comb teeth 56
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.065617 GB ] [ VIRT MEM : 14.633263 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.298664 s ] [ CPU TIME: 2820.130326 s ] <<<<< ..
* Number of selectors 1280
* pt2_n_tasks_max 1
* PT2 Energy denominator -278.8934481520388
.. >>>>> [ RES MEM : 2.065861 GB ] [ VIRT MEM : 14.633263 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.337574 s ] [ CPU TIME: 2825.110876 s ] <<<<< ..
* Number of generators 1280
* Number of comb teeth 56
.. >>>>> [ RES MEM : 2.065861 GB ] [ VIRT MEM : 14.633263 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.387590 s ] [ CPU TIME: 2831.510599 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) 0.3396861106157303E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -279.621304 0.692E-03 2.509283 0.314E-02 0.243581 0.248E-03 1.8683
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
0.243504184501503
-------
.. >>>>> [ RES MEM : 2.087292 GB ] [ VIRT MEM : 14.648903 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.878599 s ] [ CPU TIME: 3125.540323 s ] <<<<< ..
* Number of generators 1280
* Number of comb teeth 56
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.087292 GB ] [ VIRT MEM : 14.648903 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.929565 s ] [ CPU TIME: 3132.084582 s ] <<<<< ..
* Number of selectors 1280
* pt2_n_tasks_max 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.2313773858068474
Summary at N_det = 1280
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -278.89344815
# PT2 -0.72756161 0.00013386
# rPT2 -0.58508980 0.00010765
#
# E+PT2 -279.62100977 0.00013386
# E+rPT2 -279.47853795 0.00010765
# ============ =============================
N_det = 1280
N_states = 1
* State 1
< S^2 > = 3.165295139268190E-002
E = -278.893448152039
Variance = 2.50793441577990 +/- 6.931669545311819E-004
PT norm = 0.493461431625109 +/- 3.989966338880870E-005
PT2 = -0.727561614959200 +/- 1.338621798603586E-004
rPT2 = -0.585089800281505 +/- 1.076491591494093E-004
E+PT2 = -279.621009766998 +/- 1.338621798603586E-004
E+rPT2 = -279.478537952320 +/- 1.076491591494093E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.107726414916
Ven = -1075.91639823413
Vee = 306.375337128832
Vecp = 0.000000000000000E+000
T = 278.539886538343
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6128 -279.66465274
-0.6343 -279.66189845
-0.6503 -279.66789061
-0.6630 -279.67022217
-0.6716 -279.67560588
-0.6793 -279.68215167
-0.6855 -279.69917648
=========== ===================
* Number of unique alpha determinants 600
* Number of unique beta determinants 601
.. >>>>> [ RES MEM : 2.091518 GB ] [ VIRT MEM : 14.648903 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33.391521 s ] [ CPU TIME: 3190.910635 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) 0.6883986294269562E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -278.8934481520 0.031653 0.216E-01
1 -278.9382976571 0.036870 0.626E-03
2 -278.9386692494 0.036863 0.199E-04
3 -278.9386915076 0.037060 0.737E-06
4 -278.9386924855 0.037072 0.209E-07
5 -278.9386925155 0.037069 0.635E-09
6 -278.9386925164 0.037070 0.215E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.094536 GB ] [ VIRT MEM : 14.650127 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33.431908 s ] [ CPU TIME: 3196.062735 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.094536 GB ] [ VIRT MEM : 14.650127 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33.432134 s ] [ CPU TIME: 3196.092432 s ] <<<<< ..
* Energy of state 1 -278.9386925164478
* S^2 of state 1 0.3706952391889700E-01
* Saved determinants 2560
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.094658 GB ] [ VIRT MEM : 14.650127 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34.016359 s ] [ CPU TIME: 3268.709795 s ] <<<<< ..
* Number of generators 2560
* Number of comb teeth 73
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.094658 GB ] [ VIRT MEM : 14.650127 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34.062866 s ] [ CPU TIME: 3274.661939 s ] <<<<< ..
* Number of selectors 2560
* pt2_n_tasks_max 1
* PT2 Energy denominator -278.9386925164478
.. >>>>> [ RES MEM : 2.094902 GB ] [ VIRT MEM : 14.650127 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34.101553 s ] [ CPU TIME: 3279.612527 s ] <<<<< ..
* Number of generators 2560
* Number of comb teeth 73
.. >>>>> [ RES MEM : 2.094902 GB ] [ VIRT MEM : 14.650127 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34.150345 s ] [ CPU TIME: 3285.856140 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) 0.5852275043725967E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -279.604884 0.744E-03 2.399095 0.391E-02 0.211468 0.164E-03 2.9563
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
0.211586314479938
-------
.. >>>>> [ RES MEM : 2.156425 GB ] [ VIRT MEM : 14.708794 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.746201 s ] [ CPU TIME: 3722.043513 s ] <<<<< ..
* Number of generators 2560
* Number of comb teeth 73
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.156425 GB ] [ VIRT MEM : 14.708794 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.793880 s ] [ CPU TIME: 3728.144249 s ] <<<<< ..
* Number of selectors 2560
* pt2_n_tasks_max 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.2869939606063430
Summary at N_det = 2560
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -278.93869252
# PT2 -0.66634586 0.00015747
# rPT2 -0.54997804 0.00012997
#
# E+PT2 -279.60503838 0.00015747
# E+rPT2 -279.48867055 0.00012997
# ============ =============================
N_det = 2560
N_states = 1
* State 1
< S^2 > = 3.706952391889700E-002
E = -278.938692516448
Variance = 2.39805140823012 +/- 9.646103550981864E-004
PT norm = 0.459985124194184 +/- 4.458213006706676E-005
PT2 = -0.666345863091746 +/- 1.574680492286437E-004
rPT2 = -0.549978037163426 +/- 1.299684944825704E-004
E+PT2 = -279.605038379540 +/- 1.574680492286437E-004
E+rPT2 = -279.488670553611 +/- 1.299684944825704E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.107726414916
Ven = -1076.03153002341
Vee = 306.375793622494
Vecp = 0.000000000000000E+000
T = 278.609317469549
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5851 -279.64738398
-0.6128 -279.65435993
-0.6343 -279.65601273
-0.6503 -279.66044158
-0.6630 -279.66298256
-0.6716 -279.66706239
-0.6793 -279.67191818
=========== ===================
* Number of unique alpha determinants 1069
* Number of unique beta determinants 1068
.. >>>>> [ RES MEM : 2.158169 GB ] [ VIRT MEM : 14.708794 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.267531 s ] [ CPU TIME: 3788.455843 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) 0.1292630285024643E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -278.9386925164 0.037070 0.231E-01
1 -278.9925411248 0.039990 0.150E-02
2 -278.9931532674 0.038889 0.345E-04
3 -278.9931965589 0.039092 0.115E-05
4 -278.9931983125 0.039090 0.340E-07
5 -278.9931983682 0.039093 0.906E-09
6 -278.9931983696 0.039094 0.283E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.162163 GB ] [ VIRT MEM : 14.708794 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.311479 s ] [ CPU TIME: 3794.074758 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.162163 GB ] [ VIRT MEM : 14.708794 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.311741 s ] [ CPU TIME: 3794.111438 s ] <<<<< ..
* Energy of state 1 -278.9931983695560
* S^2 of state 1 0.3909407462435031E-01
* Saved determinants 5120
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.162605 GB ] [ VIRT MEM : 14.709034 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39.333334 s ] [ CPU TIME: 3896.928514 s ] <<<<< ..
* Number of generators 5120
* Number of comb teeth 88
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.162605 GB ] [ VIRT MEM : 14.709034 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39.380022 s ] [ CPU TIME: 3902.899346 s ] <<<<< ..
* Number of selectors 5120
* pt2_n_tasks_max 1
* PT2 Energy denominator -278.9931983695560
.. >>>>> [ RES MEM : 2.162865 GB ] [ VIRT MEM : 14.709034 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39.419609 s ] [ CPU TIME: 3907.967579 s ] <<<<< ..
* Number of generators 5120
* Number of comb teeth 88
.. >>>>> [ RES MEM : 2.162865 GB ] [ VIRT MEM : 14.709034 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39.466554 s ] [ CPU TIME: 3913.975750 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) 0.1076304629445076
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -279.589486 0.110E-02 2.256456 0.406E-02 0.178577 0.356E-03 5.7235
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
0.178697751777043
-------
.. >>>>> [ RES MEM : 2.282223 GB ] [ VIRT MEM : 14.830387 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46.260520 s ] [ CPU TIME: 4766.336855 s ] <<<<< ..
* Number of generators 5120
* Number of comb teeth 88
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.282223 GB ] [ VIRT MEM : 14.830387 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46.307759 s ] [ CPU TIME: 4772.382959 s ] <<<<< ..
* Number of selectors 5120
* pt2_n_tasks_max 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.3526733938979333
Summary at N_det = 5120
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -278.99319837
# PT2 -0.59685911 0.00014632
# rPT2 -0.50637163 0.00012413
#
# E+PT2 -279.59005748 0.00014632
# E+rPT2 -279.49957000 0.00012413
# ============ =============================
N_det = 5120
N_states = 1
* State 1
< S^2 > = 3.909407462435031E-002
E = -278.993198369556
Variance = 2.26001161689145 +/- 7.674561557852071E-004
PT norm = 0.422726568572455 +/- 4.307987151857581E-005
PT2 = -0.596859106226974 +/- 1.463162361466343E-004
rPT2 = -0.506371633717915 +/- 1.241338043837305E-004
E+PT2 = -279.590057475783 +/- 1.463162361466343E-004
E+rPT2 = -279.499570003274 +/- 1.241338043837305E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.107726414916
Ven = -1076.04521652481
Vee = 306.295391152893
Vecp = 0.000000000000000E+000
T = 278.648900587447
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5500 -279.62613793
-0.5851 -279.63473941
-0.6128 -279.64177181
-0.6343 -279.64536988
-0.6503 -279.64961376
-0.6630 -279.65250481
-0.6716 -279.65603652
=========== ===================
* Number of unique alpha determinants 1841
* Number of unique beta determinants 1841
.. >>>>> [ RES MEM : 2.284496 GB ] [ VIRT MEM : 14.830387 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46.783154 s ] [ CPU TIME: 4832.922197 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) 0.2415011078119278E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -278.9931983696 0.039094 0.250E-01
1 -279.0576439504 0.044775 0.502E-03
2 -279.0581091334 0.044233 0.149E-04
3 -279.0581284250 0.044299 0.515E-06
4 -279.0581291925 0.044296 0.216E-07
5 -279.0581292267 0.044296 0.735E-09
6 -279.0581292279 0.044297 0.174E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.292362 GB ] [ VIRT MEM : 14.840176 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46.856741 s ] [ CPU TIME: 4842.337304 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.290009 GB ] [ VIRT MEM : 14.835281 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46.857448 s ] [ CPU TIME: 4842.430631 s ] <<<<< ..
* Energy of state 1 -279.0581292278796
* S^2 of state 1 0.4429680877896533E-01
* Saved determinants 10240
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.290615 GB ] [ VIRT MEM : 14.835758 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47.716187 s ] [ CPU TIME: 4928.280102 s ] <<<<< ..
* Number of generators 10240
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.290615 GB ] [ VIRT MEM : 14.835758 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47.759323 s ] [ CPU TIME: 4933.801294 s ] <<<<< ..
* Number of selectors 10240
* pt2_n_tasks_max 2
* PT2 Energy denominator -279.0581292278796
.. >>>>> [ RES MEM : 2.292088 GB ] [ VIRT MEM : 14.835758 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47.800475 s ] [ CPU TIME: 4939.068212 s ] <<<<< ..
* Number of generators 10240
* Number of comb teeth 100
.. >>>>> [ RES MEM : 2.288349 GB ] [ VIRT MEM : 14.831848 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47.846619 s ] [ CPU TIME: 4944.974562 s ] <<<<< ..
* Number of selectors 10240
* pt2_n_tasks_max 2
* Number of tasks 10657
* Number of fragmented tasks 417
* Number of threads for PT2 128
* Memory (Gb) 0.2059116691350937
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -279.577763 0.151E-02 2.087356 0.528E-02 0.145459 0.417E-03 5.7185
20 -279.577894 0.340E-03 2.089624 0.180E-02 0.145406 0.936E-04 7.0513
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
0.145420958254530
-------
.. >>>>> [ RES MEM : 2.539257 GB ] [ VIRT MEM : 15.085293 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 56.088069 s ] [ CPU TIME: 5964.928074 s ] <<<<< ..
* Number of generators 10240
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.539257 GB ] [ VIRT MEM : 15.085293 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 56.133519 s ] [ CPU TIME: 5970.747195 s ] <<<<< ..
* Number of selectors 10240
* pt2_n_tasks_max 2
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.4289136615862318
Summary at N_det = 10240
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -279.05812923
# PT2 -0.51976752 0.00030837
# rPT2 -0.45377860 0.00026922
#
# E+PT2 -279.57789675 0.00030837
# E+rPT2 -279.51190783 0.00026922
# ============ =============================
N_det = 10240
N_states = 1
* State 1
< S^2 > = 4.429680877896533E-002
E = -279.058129227880
Variance = 2.08934089920298 +/- 1.724771215142434E-003
PT norm = 0.381340999965294 +/- 1.023056359974426E-004
PT2 = -0.519767520839306 +/- 3.083749011669389E-004
rPT2 = -0.453778601739017 +/- 2.692240777895853E-004
E+PT2 = -279.577896748719 +/- 3.083749011669389E-004
E+rPT2 = -279.511907829619 +/- 2.692240777895853E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.107726414916
Ven = -1076.06517040477
Vee = 306.208970825692
Vecp = 0.000000000000000E+000
T = 278.690343936285
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5064 -279.61835998
-0.5500 -279.62152255
-0.5851 -279.62703864
-0.6128 -279.63247403
-0.6343 -279.63606620
-0.6503 -279.63978079
-0.6630 -279.64255576
=========== ===================
* Number of unique alpha determinants 3114
* Number of unique beta determinants 3114
.. >>>>> [ RES MEM : 2.542828 GB ] [ VIRT MEM : 15.081383 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 60.142167 s ] [ CPU TIME: 6131.413983 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) 0.4517526552081108E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -279.0581292279 0.044297 0.259E-01
1 -279.1326297236 0.045402 0.510E-03
2 -279.1332038858 0.045181 0.130E-04
3 -279.1332249440 0.045201 0.562E-06
4 -279.1332257813 0.045202 0.240E-07
5 -279.1332258205 0.045203 0.922E-09
6 -279.1332258220 0.045203 0.339E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.556301 GB ] [ VIRT MEM : 15.107769 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 60.309816 s ] [ CPU TIME: 6152.863736 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.548985 GB ] [ VIRT MEM : 15.092129 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 60.311152 s ] [ CPU TIME: 6153.038538 s ] <<<<< ..
* Energy of state 1 -279.1332258220002
* S^2 of state 1 0.4520294421311932E-01
* Saved determinants 20480
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.540680 GB ] [ VIRT MEM : 15.086246 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 63.465361 s ] [ CPU TIME: 6260.293350 s ] <<<<< ..
* Number of generators 20480
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.542126 GB ] [ VIRT MEM : 15.086246 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 63.516980 s ] [ CPU TIME: 6266.896358 s ] <<<<< ..
* Number of selectors 20480
* pt2_n_tasks_max 3
* PT2 Energy denominator -279.1332258220002
.. >>>>> [ RES MEM : 2.543163 GB ] [ VIRT MEM : 15.086071 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 63.560149 s ] [ CPU TIME: 6272.424863 s ] <<<<< ..
* Number of generators 20480
* Number of comb teeth 100
.. >>>>> [ RES MEM : 2.539524 GB ] [ VIRT MEM : 15.082336 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 63.600466 s ] [ CPU TIME: 6277.584645 s ] <<<<< ..
* Number of selectors 20480
* pt2_n_tasks_max 3
* Number of tasks 21736
* Number of fragmented tasks 628
* Number of threads for PT2 128
* Memory (Gb) 0.4024070486426353
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -279.569916 0.160E-02 1.880539 0.101E-01 0.113293 0.274E-03 8.1274
22 -279.571155 0.302E-03 1.887614 0.161E-02 0.113550 0.739E-04 9.3435
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
0.113535762723228
-------
.. >>>>> [ RES MEM : 2.991425 GB ] [ VIRT MEM : 15.535786 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 74.168275 s ] [ CPU TIME: 7580.091210 s ] <<<<< ..
* Number of generators 20480
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.991432 GB ] [ VIRT MEM : 15.535786 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 74.235750 s ] [ CPU TIME: 7588.728075 s ] <<<<< ..
* Number of selectors 20480
* pt2_n_tasks_max 3
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.5139590000010712
Summary at N_det = 20480
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -279.13322582
# PT2 -0.43796987 0.00026061
# rPT2 -0.39331460 0.00023404
#
# E+PT2 -279.57119569 0.00026061
# E+rPT2 -279.52654042 0.00023404
# ============ =============================
N_det = 20480
N_states = 1
* State 1
< S^2 > = 4.520294421311932E-002
E = -279.133225822000
Variance = 1.88841888277498 +/- 1.535378694824620E-003
PT norm = 0.336950682924412 +/- 9.490584736158709E-005
PT2 = -0.437969870809627 +/- 2.606101640767214E-004
rPT2 = -0.393314597942092 +/- 2.340384321733695E-004
E+PT2 = -279.571195692810 +/- 2.606101640767214E-004
E+rPT2 = -279.526540419942 +/- 2.340384321733695E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.107726414916
Ven = -1076.06178104481
Vee = 306.092009736683
Vecp = 0.000000000000000E+000
T = 278.728819071212
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4538 -279.62172451
-0.5064 -279.62033696
-0.5500 -279.62130869
-0.5851 -279.62434714
-0.6128 -279.62793478
-0.6343 -279.63068912
-0.6503 -279.63354509
=========== ===================
* Number of unique alpha determinants 5645
* Number of unique beta determinants 5645
.. >>>>> [ RES MEM : 2.994488 GB ] [ VIRT MEM : 15.535786 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 75.030748 s ] [ CPU TIME: 7685.253398 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) 0.8714684098958969E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -279.1332258220 0.045203 0.248E-01
1 -279.2119103908 0.040673 0.121E-02
2 -279.2127551851 0.039242 0.363E-04
3 -279.2128119933 0.039274 0.121E-05
4 -279.2128142348 0.039255 0.463E-07
5 -279.2128143223 0.039255 0.147E-08
6 -279.2128143253 0.039256 0.410E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.021255 GB ] [ VIRT MEM : 15.589508 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 75.474809 s ] [ CPU TIME: 7742.040375 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.006584 GB ] [ VIRT MEM : 15.557274 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 75.476930 s ] [ CPU TIME: 7742.315294 s ] <<<<< ..
* Energy of state 1 -279.2128143253011
* S^2 of state 1 0.3925621720808976E-01
* Saved determinants 40960
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.987000 GB ] [ VIRT MEM : 15.537693 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 76.758723 s ] [ CPU TIME: 7855.652681 s ] <<<<< ..
* Number of generators 40960
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.987000 GB ] [ VIRT MEM : 15.537693 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 76.812644 s ] [ CPU TIME: 7862.554912 s ] <<<<< ..
* Number of selectors 40960
* pt2_n_tasks_max 5
* PT2 Energy denominator -279.2128143253011
.. >>>>> [ RES MEM : 2.987751 GB ] [ VIRT MEM : 15.537693 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 76.857311 s ] [ CPU TIME: 7868.271836 s ] <<<<< ..
* Number of generators 40960
* Number of comb teeth 100
.. >>>>> [ RES MEM : 2.987751 GB ] [ VIRT MEM : 15.537693 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 76.902548 s ] [ CPU TIME: 7874.061752 s ] <<<<< ..
* Number of selectors 40960
* pt2_n_tasks_max 5
* Number of tasks 57546
* Number of fragmented tasks 13829
* Number of threads for PT2 128
* Memory (Gb) 0.7953978076577186
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -279.570214 0.189E-02 1.655210 0.660E-02 0.085563 0.502E-03 8.6846
15 -279.570090 0.478E-03 1.655393 0.200E-02 0.085510 0.133E-03 10.0766
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
8.550434530037762E-002
-------
.. >>>>> [ RES MEM : 3.542110 GB ] [ VIRT MEM : 16.066399 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 88.443923 s ] [ CPU TIME: 9290.851077 s ] <<<<< ..
* Number of generators 40960
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.542110 GB ] [ VIRT MEM : 16.066399 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 88.490087 s ] [ CPU TIME: 9296.759140 s ] <<<<< ..
* Number of selectors 40960
* pt2_n_tasks_max 5
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.6008311379305357
Summary at N_det = 40960
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -279.21281433
# PT2 -0.35733455 0.00043570
# rPT2 -0.32918758 0.00040138
#
# E+PT2 -279.57014887 0.00043570
# E+rPT2 -279.54200191 0.00040138
# ============ =============================
N_det = 40960
N_states = 1
* State 1
< S^2 > = 3.925621720808976E-002
E = -279.212814325301
Variance = 1.65628686088303 +/- 1.854450759111743E-003
PT norm = 0.292411260556733 +/- 2.097383878737078E-004
PT2 = -0.357334549683381 +/- 4.356965402306139E-004
rPT2 = -0.329187581081953 +/- 4.013770576939047E-004
E+PT2 = -279.570148874985 +/- 4.356965402306139E-004
E+rPT2 = -279.542001906383 +/- 4.013770576939047E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.107726414916
Ven = -1076.07307976619
Vee = 305.960614830957
Vecp = 0.000000000000000E+000
T = 278.791924195015
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3933 -279.62137141
-0.4538 -279.62152242
-0.5064 -279.62088071
-0.5500 -279.62130043
-0.5851 -279.62310179
-0.6128 -279.62548126
-0.6343 -279.62748820
=========== ===================
* Number of unique alpha determinants 10539
* Number of unique beta determinants 10538
.. >>>>> [ RES MEM : 3.548607 GB ] [ VIRT MEM : 16.066399 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 89.628934 s ] [ CPU TIME: 9420.234023 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) 0.1702081710100174
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -279.2128143253 0.039256 0.224E-01
1 -279.2923704296 0.029569 0.112E-02
2 -279.2932158208 0.028468 0.323E-04
3 -279.2932660334 0.028339 0.110E-05
4 -279.2932681524 0.028308 0.453E-07
5 -279.2932682357 0.028303 0.143E-08
6 -279.2932682386 0.028303 0.521E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.615612 GB ] [ VIRT MEM : 16.172600 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 90.954201 s ] [ CPU TIME: 9589.392981 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.586388 GB ] [ VIRT MEM : 16.108139 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 90.958216 s ] [ CPU TIME: 9589.908505 s ] <<<<< ..
* Energy of state 1 -279.2932682385591
* S^2 of state 1 0.2830348401920773E-01
* Saved determinants 81920
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 3.548923 GB ] [ VIRT MEM : 16.065166 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 92.473538 s ] [ CPU TIME: 9692.914008 s ] <<<<< ..
* Number of generators 81920
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.549622 GB ] [ VIRT MEM : 16.065166 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 92.532396 s ] [ CPU TIME: 9700.447891 s ] <<<<< ..
* Number of selectors 81920
* pt2_n_tasks_max 9
* PT2 Energy denominator -279.2932682385591
.. >>>>> [ RES MEM : 3.564178 GB ] [ VIRT MEM : 16.078690 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 92.586321 s ] [ CPU TIME: 9707.349536 s ] <<<<< ..
* Number of generators 81920
* Number of comb teeth 100
.. >>>>> [ RES MEM : 3.564178 GB ] [ VIRT MEM : 16.078690 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 92.632542 s ] [ CPU TIME: 9713.265210 s ] <<<<< ..
* Number of selectors 81920
* pt2_n_tasks_max 9
* Number of tasks 136488
* Number of fragmented tasks 23384
* Number of threads for PT2 128
* Memory (Gb) 1.581379325687885
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -279.573972 0.365E-02 1.418046 0.233E-01 0.061416 0.749E-03 7.6708
5 -279.572751 0.235E-02 1.410125 0.149E-01 0.061209 0.446E-03 9.1361
6 -279.573667 0.212E-02 1.414330 0.128E-01 0.061400 0.411E-03 10.6873
7 -279.574319 0.190E-02 1.416804 0.110E-01 0.061568 0.387E-03 12.2271
8 -279.573711 0.176E-02 1.414426 0.957E-02 0.061420 0.385E-03 13.7985
9 -279.573754 0.155E-02 1.413134 0.851E-02 0.061475 0.343E-03 15.4343
11 -279.574390 0.132E-02 1.417661 0.758E-02 0.061579 0.285E-03 17.6016
12 -279.574507 0.121E-02 1.419366 0.712E-02 0.061574 0.260E-03 19.0576
13 -279.573974 0.124E-02 1.415320 0.773E-02 0.061503 0.249E-03 20.2612
14 -279.574024 0.112E-02 1.414862 0.704E-02 0.061543 0.226E-03 21.8880
15 -279.574025 0.104E-02 1.413229 0.675E-02 0.061591 0.215E-03 23.0017
17 -279.574155 0.915E-03 1.413523 0.592E-02 0.061632 0.191E-03 24.2633
18 -279.574014 0.873E-03 1.413433 0.558E-02 0.061583 0.187E-03 25.5303
19 -279.573814 0.850E-03 1.412296 0.540E-02 0.061540 0.182E-03 27.1487
20 -279.573806 0.806E-03 1.412439 0.512E-02 0.061526 0.173E-03 28.5361
22 -279.573474 0.730E-03 1.411335 0.475E-02 0.061430 0.148E-03 30.1963
24 -279.573513 0.706E-03 1.410835 0.454E-02 0.061462 0.148E-03 32.2845
26 -279.573235 0.696E-03 1.409404 0.446E-02 0.061409 0.142E-03 33.9909
27 -279.573253 0.605E-03 1.409357 0.404E-02 0.061420 0.122E-03 36.0142
29 -279.573048 0.629E-03 1.408420 0.412E-02 0.061375 0.126E-03 38.5543
30 -279.572976 0.612E-03 1.408037 0.400E-02 0.061361 0.122E-03 39.7223
32 -279.573173 0.614E-03 1.409500 0.405E-02 0.061399 0.121E-03 42.0379
34 -279.572940 0.603E-03 1.407835 0.407E-02 0.061364 0.112E-03 44.6758
36 -279.572996 0.573E-03 1.408507 0.393E-02 0.061365 0.106E-03 46.1298
38 -279.573186 0.545E-03 1.409339 0.381E-02 0.061408 0.981E-04 47.7171
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
6.140845436357638E-002
-------
.. >>>>> [ RES MEM : 4.776638 GB ] [ VIRT MEM : 17.280952 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 141.924447 s ] [ CPU TIME: 15928.828234 s ] <<<<< ..
* Number of generators 81920
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.776638 GB ] [ VIRT MEM : 17.280952 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 141.994514 s ] [ CPU TIME: 15937.795817 s ] <<<<< ..
* Number of selectors 81920
* pt2_n_tasks_max 9
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.6859215113778410
Summary at N_det = 81920
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -279.29326824
# PT2 -0.27991761 0.00054537
# rPT2 -0.26372280 0.00051382
#
# E+PT2 -279.57318585 0.00054537
# E+rPT2 -279.55699104 0.00051382
# ============ =============================
N_det = 81920
N_states = 1
* State 1
< S^2 > = 2.830348401920773E-002
E = -279.293268238559
Variance = 1.40933868842914 +/- 3.807203287987026E-003
PT norm = 0.247807292797400 +/- 1.979079978764338E-004
PT2 = -0.279917612444662 +/- 5.453718290743440E-004
rPT2 = -0.263722802747508 +/- 5.138189985507046E-004
E+PT2 = -279.573185851004 +/- 5.453718290743440E-004
E+rPT2 = -279.556991041307 +/- 5.138189985507046E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.107726414916
Ven = -1076.14403234335
Vee = 305.880432935853
Vecp = 0.000000000000000E+000
T = 278.862604754025
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3292 -279.61737430
-0.3933 -279.61908313
-0.4538 -279.61988104
-0.5064 -279.61990038
-0.5500 -279.62032692
-0.5851 -279.62159432
-0.6128 -279.62330002
=========== ===================
* Number of unique alpha determinants 20767
* Number of unique beta determinants 20769
.. >>>>> [ RES MEM : 4.772854 GB ] [ VIRT MEM : 17.261974 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 146.016884 s ] [ CPU TIME: 16198.086672 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) 0.3386508598923683
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -279.2932682386 0.028303 0.180E-01
1 -279.3643032605 0.018192 0.744E-03
2 -279.3649618467 0.017562 0.326E-04
3 -279.3650150677 0.017500 0.100E-05
4 -279.3650171337 0.017482 0.518E-07
5 -279.3650172316 0.017479 0.143E-08
6 -279.3650172349 0.017479 0.402E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.881538 GB ] [ VIRT MEM : 17.454872 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 151.618465 s ] [ CPU TIME: 16892.385124 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.745003 GB ] [ VIRT MEM : 17.240017 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 151.631370 s ] [ CPU TIME: 16894.051696 s ] <<<<< ..
* Energy of state 1 -279.3650172348869
* S^2 of state 1 0.1747880588867641E-01
* Saved determinants 163840
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 4.694958 GB ] [ VIRT MEM : 17.195538 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 153.687034 s ] [ CPU TIME: 17010.019917 s ] <<<<< ..
* Number of generators 163840
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.695751 GB ] [ VIRT MEM : 17.195538 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 153.779514 s ] [ CPU TIME: 17021.859120 s ] <<<<< ..
* Number of selectors 163840
* pt2_n_tasks_max 17
* PT2 Energy denominator -279.3650172348869
.. >>>>> [ RES MEM : 4.720085 GB ] [ VIRT MEM : 17.217030 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 153.846903 s ] [ CPU TIME: 17030.484521 s ] <<<<< ..
* Number of generators 163840
* Number of comb teeth 100
.. >>>>> [ RES MEM : 4.720085 GB ] [ VIRT MEM : 17.217030 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 153.892470 s ] [ CPU TIME: 17036.315677 s ] <<<<< ..
* Number of selectors 163840
* pt2_n_tasks_max 17
* Number of tasks 295705
* Number of fragmented tasks 36545
* Number of threads for PT2 128
* Memory (Gb) 3.153342361748218
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -279.578223 0.845E-03 1.161952 0.571E-02 0.043049 0.234E-03 7.3896
11 -279.578560 0.466E-03 1.167068 0.360E-02 0.042984 0.129E-03 8.4358
14 -279.579256 0.577E-03 1.170794 0.429E-02 0.043129 0.136E-03 9.8232
15 -279.579252 0.537E-03 1.172099 0.420E-02 0.043084 0.134E-03 11.6398
20 -279.579071 0.409E-03 1.171045 0.353E-02 0.043071 0.853E-04 13.2879
22 -279.578956 0.379E-03 1.170470 0.325E-02 0.043046 0.795E-04 14.3130
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
4.304553051883965E-002
-------
.. >>>>> [ RES MEM : 5.700531 GB ] [ VIRT MEM : 18.559708 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 170.101395 s ] [ CPU TIME: 18949.628120 s ] <<<<< ..
* Number of generators 163840
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.700531 GB ] [ VIRT MEM : 18.559708 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 170.148449 s ] [ CPU TIME: 18955.649910 s ] <<<<< ..
* Number of selectors 163840
* pt2_n_tasks_max 17
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.7594890445036557
Summary at N_det = 163840
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -279.36501723
# PT2 -0.21393856 0.00037926
# rPT2 -0.20510951 0.00036360
#
# E+PT2 -279.57895579 0.00037926
# E+rPT2 -279.57012675 0.00036360
# ============ =============================
N_det = 163840
N_states = 1
* State 1
< S^2 > = 1.747880588867641E-002
E = -279.365017234887
Variance = 1.17046952802844 +/- 3.248081293970445E-003
PT norm = 0.207474168317021 +/- 1.917013579785395E-004
PT2 = -0.213938559658263 +/- 3.792562008337192E-004
rPT2 = -0.205109511903900 +/- 3.636046459496996E-004
E+PT2 = -279.578955794545 +/- 3.792562008337192E-004
E+rPT2 = -279.570126746791 +/- 3.636046459496996E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.107726414916
Ven = -1076.18927479522
Vee = 305.809354862042
Vecp = 0.000000000000000E+000
T = 278.907176283377
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2637 -279.61609342
-0.3292 -279.61668093
-0.3933 -279.61782752
-0.4538 -279.61860807
-0.5064 -279.61885739
-0.5500 -279.61928498
-0.5851 -279.62025275
=========== ===================
* Number of unique alpha determinants 43241
* Number of unique beta determinants 43242
.. >>>>> [ RES MEM : 4.302685 GB ] [ VIRT MEM : 16.762966 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 172.583600 s ] [ CPU TIME: 19243.985548 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) 0.6861023418605328
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -279.3650172349 0.017479 0.121E-01
1 -279.4158910714 0.006763 0.334E-03
2 -279.4162941855 0.006495 0.135E-04
3 -279.4163167146 0.006452 0.466E-06
4 -279.4163177190 0.006446 0.225E-07
5 -279.4163177658 0.006444 0.849E-09
6 -279.4163177677 0.006444 0.341E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.246674 GB ] [ VIRT MEM : 16.865734 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 182.195531 s ] [ CPU TIME: 20406.420415 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.973396 GB ] [ VIRT MEM : 16.436035 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 182.218546 s ] [ CPU TIME: 20409.366208 s ] <<<<< ..
* Energy of state 1 -279.4163177677278
* S^2 of state 1 0.6444024185110347E-02
* Saved determinants 327680
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 3.958645 GB ] [ VIRT MEM : 16.425873 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 185.119860 s ] [ CPU TIME: 20527.457473 s ] <<<<< ..
* Number of generators 327680
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.963501 GB ] [ VIRT MEM : 16.425873 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 185.236323 s ] [ CPU TIME: 20542.364723 s ] <<<<< ..
* Number of selectors 327680
* pt2_n_tasks_max 33
* PT2 Energy denominator -279.4163177677278
.. >>>>> [ RES MEM : 4.015999 GB ] [ VIRT MEM : 16.474728 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 185.336630 s ] [ CPU TIME: 20555.203630 s ] <<<<< ..
* Number of generators 327680
* Number of comb teeth 100
.. >>>>> [ RES MEM : 4.015999 GB ] [ VIRT MEM : 16.474728 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 185.383419 s ] [ CPU TIME: 20561.192985 s ] <<<<< ..
* Number of selectors 327680
* pt2_n_tasks_max 33
* Number of tasks 585236
* Number of fragmented tasks 50228
* Number of threads for PT2 128
* Memory (Gb) 6.297268433868885
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -279.583901 0.372E-02 0.987515 0.114E-01 0.031056 0.110E-02 10.4868
6 -279.584211 0.162E-02 0.986082 0.831E-02 0.031189 0.454E-03 12.0545
7 -279.584035 0.137E-02 0.986969 0.702E-02 0.031104 0.391E-03 13.3141
8 -279.583477 0.131E-02 0.983999 0.678E-02 0.031003 0.352E-03 15.1384
9 -279.583462 0.112E-02 0.984932 0.627E-02 0.030949 0.277E-03 16.9214
11 -279.583630 0.938E-03 0.986689 0.528E-02 0.030957 0.227E-03 18.4716
12 -279.584080 0.970E-03 0.986191 0.483E-02 0.031139 0.279E-03 19.9202
13 -279.584463 0.973E-03 0.989851 0.580E-02 0.031163 0.257E-03 21.4728
14 -279.584976 0.104E-02 0.992734 0.612E-02 0.031278 0.265E-03 23.0582
15 -279.585045 0.970E-03 0.992800 0.569E-02 0.031304 0.248E-03 24.7354
18 -279.585226 0.862E-03 0.993906 0.511E-02 0.031346 0.211E-03 26.9095
19 -279.585218 0.814E-03 0.994170 0.484E-02 0.031338 0.200E-03 28.9990
21 -279.584895 0.768E-03 0.992981 0.444E-02 0.031255 0.189E-03 30.5275
22 -279.584802 0.738E-03 0.992408 0.427E-02 0.031234 0.182E-03 31.6440
23 -279.584791 0.705E-03 0.993105 0.414E-02 0.031212 0.175E-03 32.8634
24 -279.584664 0.686E-03 0.992736 0.398E-02 0.031175 0.171E-03 33.9132
25 -279.584660 0.658E-03 0.992620 0.381E-02 0.031179 0.164E-03 35.4046
27 -279.584419 0.591E-03 0.990773 0.359E-02 0.031161 0.139E-03 37.5531
28 -279.584533 0.581E-03 0.990732 0.346E-02 0.031205 0.141E-03 38.9453
29 -279.584526 0.560E-03 0.990382 0.336E-02 0.031213 0.136E-03 40.4211
30 -279.584706 0.571E-03 0.991906 0.359E-02 0.031236 0.133E-03 42.0109
32 -279.584634 0.550E-03 0.991784 0.366E-02 0.031213 0.126E-03 44.0347
33 -279.584735 0.542E-03 0.992259 0.357E-02 0.031241 0.125E-03 45.6153
34 -279.584805 0.531E-03 0.992866 0.352E-02 0.031245 0.122E-03 47.0827
36 -279.584774 0.467E-03 0.992383 0.323E-02 0.031249 0.107E-03 49.0004
38 -279.584769 0.442E-03 0.991426 0.313E-02 0.031277 0.103E-03 50.4159
40 -279.584816 0.428E-03 0.991197 0.301E-02 0.031304 0.101E-03 53.1581
42 -279.584641 0.426E-03 0.991448 0.289E-02 0.031243 0.106E-03 55.0505
43 -279.584628 0.418E-03 0.991412 0.292E-02 0.031234 0.968E-04 56.5206
45 -279.584718 0.405E-03 0.991708 0.284E-02 0.031257 0.955E-04 57.8033
47 -279.584524 0.422E-03 0.989952 0.308E-02 0.031236 0.933E-04 59.7645
49 -279.584453 0.380E-03 0.990197 0.288E-02 0.031203 0.802E-04 61.1524
50 -279.584485 0.373E-03 0.990550 0.285E-02 0.031207 0.787E-04 62.2491
51 -279.584501 0.366E-03 0.990736 0.280E-02 0.031208 0.771E-04 63.5322
53 -279.584441 0.360E-03 0.990663 0.274E-02 0.031185 0.760E-04 65.2096
55 -279.584424 0.349E-03 0.990251 0.266E-02 0.031191 0.737E-04 67.1623
58 -279.584305 0.333E-03 0.989641 0.242E-02 0.031166 0.722E-04 68.6768
60 -279.584296 0.333E-03 0.989405 0.235E-02 0.031170 0.737E-04 69.7817
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
3.116710425301165E-002
-------
.. >>>>> [ RES MEM : 4.304977 GB ] [ VIRT MEM : 16.921223 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 258.482729 s ] [ CPU TIME: 29660.156818 s ] <<<<< ..
* Number of generators 327680
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.304977 GB ] [ VIRT MEM : 16.921223 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 258.554307 s ] [ CPU TIME: 29669.318187 s ] <<<<< ..
* Number of selectors 327680
* pt2_n_tasks_max 33
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8110122296346515
Summary at N_det = 327680
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -279.41631777
# PT2 -0.16796218 0.00032822
# rPT2 -0.16288551 0.00031830
#
# E+PT2 -279.58427995 0.00032822
# E+rPT2 -279.57920328 0.00031830
# ============ =============================
N_det = 327680
N_states = 1
* State 1
< S^2 > = 6.444024185110347E-003
E = -279.416317767728
Variance = 0.989234446298398 +/- 2.320822914752849E-003
PT norm = 0.176542075021825 +/- 2.054744655669357E-004
PT2 = -0.167962184750347 +/- 3.282229221261818E-004
rPT2 = -0.162885514925363 +/- 3.183023593095999E-004
E+PT2 = -279.584279952478 +/- 3.282229221261818E-004
E+rPT2 = -279.579203282653 +/- 3.183023593095999E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.107726414916
Ven = -1076.23319892281
Vee = 305.764678973225
Vecp = 0.000000000000000E+000
T = 278.944475766945
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2051 -279.61421741
-0.2637 -279.61520857
-0.3292 -279.61589313
-0.3933 -279.61684549
-0.4538 -279.61757254
-0.5064 -279.61790672
-0.5500 -279.61832524
=========== ===================
* Number of unique alpha determinants 87437
* Number of unique beta determinants 87430
.. >>>>> [ RES MEM : 4.158531 GB ] [ VIRT MEM : 16.524570 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 262.748446 s ] [ CPU TIME: 30178.554925 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) 1.377063356339931
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -279.4163177677 0.006444 0.540E-02
1 -279.4391044918 0.002064 0.145E-03
2 -279.4393848079 0.002055 0.110E-04
3 -279.4394107698 0.002111 0.108E-05
4 -279.4394132424 0.002130 0.828E-07
5 -279.4394134294 0.002131 0.524E-08
6 -279.4394134413 0.002131 0.285E-09
7 -279.4394134420 0.002131 0.189E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.772305 GB ] [ VIRT MEM : 17.440769 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 285.117215 s ] [ CPU TIME: 32907.125078 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.196133 GB ] [ VIRT MEM : 16.581383 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 285.164094 s ] [ CPU TIME: 32913.108359 s ] <<<<< ..
* Energy of state 1 -279.4394134420035
* S^2 of state 1 0.2131453596784082E-02
* Saved determinants 655360
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 4.197979 GB ] [ VIRT MEM : 16.581383 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 289.538707 s ] [ CPU TIME: 33064.014895 s ] <<<<< ..
* Number of generators 655360
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.067913 GB ] [ VIRT MEM : 16.430122 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 289.770236 s ] [ CPU TIME: 33093.650381 s ] <<<<< ..
* Number of selectors 655360
* pt2_n_tasks_max 66
* PT2 Energy denominator -279.4394134420035
.. >>>>> [ RES MEM : 4.164368 GB ] [ VIRT MEM : 16.520515 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 289.955879 s ] [ CPU TIME: 33117.412933 s ] <<<<< ..
* Number of generators 655360
* Number of comb teeth 100
.. >>>>> [ RES MEM : 4.164368 GB ] [ VIRT MEM : 16.520515 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 290.004732 s ] [ CPU TIME: 33123.664978 s ] <<<<< ..
* Number of selectors 655360
* pt2_n_tasks_max 66
* Number of tasks 1180679
* Number of fragmented tasks 57687
* Number of threads for PT2 128
* Memory (Gb) 12.58518689572811
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -279.591410 0.947E-03 0.925245 0.885E-02 0.026906 0.322E-04 25.4622
4 -279.589576 0.211E-02 0.912745 0.149E-01 0.026589 0.348E-03 31.6030
5 -279.588857 0.180E-02 0.912105 0.113E-01 0.026365 0.372E-03 37.0475
6 -279.589620 0.166E-02 0.916807 0.104E-01 0.026516 0.339E-03 41.4480
7 -279.589688 0.139E-02 0.917444 0.871E-02 0.026532 0.284E-03 51.5529
8 -279.589203 0.130E-02 0.916069 0.763E-02 0.026416 0.272E-03 53.1467
9 -279.589249 0.110E-02 0.918576 0.727E-02 0.026378 0.219E-03 64.0292
11 -279.589946 0.101E-02 0.926339 0.820E-02 0.026416 0.180E-03 66.6999
12 -279.589305 0.113E-02 0.921672 0.887E-02 0.026324 0.189E-03 73.8604
13 -279.589423 0.104E-02 0.924380 0.860E-02 0.026297 0.175E-03 78.0676
14 -279.589265 0.978E-03 0.922991 0.807E-02 0.026289 0.162E-03 84.4874
15 -279.589196 0.912E-03 0.921492 0.766E-02 0.026308 0.152E-03 90.9915
17 -279.589513 0.874E-03 0.923980 0.699E-02 0.026358 0.159E-03 94.2669
18 -279.589691 0.843E-03 0.925159 0.670E-02 0.026381 0.151E-03 98.1787
19 -279.589569 0.806E-03 0.924229 0.640E-02 0.026369 0.143E-03 103.7403
20 -279.589336 0.800E-03 0.922711 0.626E-02 0.026327 0.142E-03 109.9866
21 -279.589151 0.783E-03 0.922149 0.598E-02 0.026277 0.145E-03 112.3198
22 -279.588922 0.781E-03 0.920514 0.593E-02 0.026243 0.142E-03 116.5206
23 -279.588878 0.748E-03 0.920111 0.568E-02 0.026235 0.136E-03 122.2235
24 -279.588827 0.717E-03 0.919421 0.548E-02 0.026237 0.130E-03 125.6818
25 -279.588766 0.687E-03 0.920015 0.529E-02 0.026200 0.126E-03 130.4150
26 -279.588830 0.663E-03 0.921021 0.518E-02 0.026197 0.121E-03 132.8186
27 -279.589079 0.686E-03 0.923075 0.539E-02 0.026228 0.121E-03 138.6184
28 -279.589114 0.662E-03 0.923285 0.520E-02 0.026243 0.117E-03 143.1597
29 -279.589011 0.647E-03 0.923074 0.502E-02 0.026219 0.115E-03 147.7531
30 -279.589024 0.625E-03 0.923467 0.487E-02 0.026213 0.112E-03 155.1193
31 -279.589049 0.604E-03 0.923325 0.471E-02 0.026222 0.108E-03 157.3241
32 -279.588974 0.590E-03 0.922186 0.470E-02 0.026225 0.105E-03 163.2215
33 -279.588942 0.573E-03 0.921547 0.460E-02 0.026233 0.102E-03 164.9309
34 -279.588882 0.559E-03 0.921462 0.446E-02 0.026217 0.100E-03 172.2616
35 -279.588922 0.553E-03 0.921637 0.437E-02 0.026229 0.101E-03 174.9945
36 -279.588788 0.554E-03 0.920370 0.444E-02 0.026218 0.985E-04 178.4222
37 -279.588678 0.550E-03 0.919686 0.437E-02 0.026200 0.976E-04 184.4863
38 -279.588681 0.536E-03 0.919673 0.425E-02 0.026201 0.950E-04 186.8367
39 -279.588678 0.522E-03 0.919317 0.416E-02 0.026206 0.926E-04 189.2494
40 -279.588565 0.521E-03 0.918475 0.414E-02 0.026190 0.916E-04 191.9572
41 -279.588479 0.515E-03 0.918098 0.405E-02 0.026171 0.915E-04 196.9824
42 -279.588449 0.504E-03 0.917856 0.396E-02 0.026169 0.893E-04 202.4381
43 -279.588449 0.504E-03 0.917571 0.398E-02 0.026176 0.869E-04 208.4748
44 -279.588433 0.493E-03 0.917638 0.389E-02 0.026166 0.855E-04 210.4963
45 -279.588321 0.495E-03 0.916687 0.392E-02 0.026153 0.847E-04 215.2614
47 -279.588411 0.485E-03 0.917438 0.386E-02 0.026165 0.823E-04 219.0264
48 -279.588396 0.475E-03 0.917469 0.377E-02 0.026157 0.809E-04 223.8381
49 -279.588357 0.472E-03 0.917300 0.374E-02 0.026147 0.798E-04 227.3773
50 -279.588436 0.469E-03 0.917894 0.371E-02 0.026155 0.785E-04 229.3146
51 -279.588456 0.460E-03 0.918013 0.364E-02 0.026158 0.770E-04 233.3858
52 -279.588390 0.456E-03 0.917852 0.357E-02 0.026142 0.772E-04 238.9550
54 -279.588464 0.443E-03 0.918158 0.345E-02 0.026163 0.759E-04 242.7810
55 -279.588476 0.435E-03 0.918629 0.342E-02 0.026156 0.749E-04 246.8817
56 -279.588387 0.444E-03 0.917893 0.343E-02 0.026143 0.782E-04 248.5425
58 -279.588432 0.431E-03 0.917797 0.332E-02 0.026163 0.770E-04 255.4691
60 -279.588275 0.431E-03 0.916420 0.335E-02 0.026148 0.760E-04 256.7786
61 -279.588213 0.429E-03 0.915985 0.332E-02 0.026139 0.753E-04 260.4097
62 -279.588299 0.431E-03 0.916302 0.329E-02 0.026160 0.771E-04 264.0689
63 -279.588320 0.424E-03 0.916277 0.323E-02 0.026168 0.763E-04 268.5826
65 -279.588280 0.416E-03 0.915884 0.316E-02 0.026167 0.745E-04 271.3368
67 -279.588201 0.401E-03 0.915302 0.306E-02 0.026158 0.701E-04 273.3415
68 -279.588157 0.397E-03 0.915095 0.302E-02 0.026148 0.698E-04 275.7573
69 -279.588174 0.392E-03 0.915272 0.298E-02 0.026148 0.688E-04 281.4061
71 -279.588177 0.381E-03 0.915198 0.291E-02 0.026152 0.669E-04 287.0818
72 -279.588179 0.375E-03 0.915088 0.287E-02 0.026158 0.663E-04 288.1487
74 -279.588236 0.369E-03 0.915534 0.284E-02 0.026164 0.646E-04 294.5989
75 -279.588330 0.376E-03 0.916284 0.290E-02 0.026175 0.647E-04 297.0235
76 -279.588285 0.374E-03 0.915830 0.289E-02 0.026171 0.640E-04 299.0496
77 -279.588301 0.370E-03 0.915803 0.286E-02 0.026177 0.634E-04 304.1150
78 -279.588373 0.372E-03 0.916154 0.284E-02 0.026191 0.640E-04 306.3018
79 -279.588294 0.375E-03 0.915590 0.286E-02 0.026180 0.641E-04 307.9136
80 -279.588307 0.371E-03 0.915721 0.283E-02 0.026181 0.633E-04 312.4158
82 -279.588236 0.365E-03 0.915485 0.276E-02 0.026163 0.630E-04 317.6692
84 -279.588256 0.341E-03 0.915580 0.262E-02 0.026166 0.577E-04 322.6587
85 -279.588254 0.337E-03 0.915674 0.260E-02 0.026164 0.571E-04 325.6359
86 -279.588287 0.335E-03 0.916023 0.259E-02 0.026167 0.565E-04 329.2486
87 -279.588259 0.332E-03 0.915762 0.257E-02 0.026165 0.559E-04 334.4134
89 -279.588245 0.326E-03 0.915689 0.252E-02 0.026162 0.552E-04 338.1566
91 -279.588143 0.327E-03 0.914990 0.251E-02 0.026145 0.553E-04 343.6632
92 -279.588121 0.324E-03 0.914816 0.249E-02 0.026143 0.547E-04 348.0907
93 -279.588108 0.321E-03 0.914756 0.246E-02 0.026140 0.542E-04 351.1143
96 -279.588142 0.312E-03 0.914962 0.240E-02 0.026144 0.527E-04 356.3274
97 -279.588083 0.314E-03 0.914516 0.242E-02 0.026136 0.526E-04 362.6681
100 -279.588121 0.313E-03 0.914793 0.242E-02 0.026139 0.518E-04 365.7265
103 -279.587963 0.303E-03 0.913672 0.232E-02 0.026117 0.500E-04 369.6924
104 -279.587922 0.303E-03 0.913345 0.232E-02 0.026112 0.497E-04 373.8850
105 -279.587950 0.301E-03 0.913618 0.232E-02 0.026117 0.494E-04 377.4863
106 -279.587972 0.299E-03 0.913809 0.230E-02 0.026120 0.491E-04 379.4832
107 -279.588001 0.298E-03 0.913979 0.229E-02 0.026125 0.489E-04 380.9510
108 -279.587988 0.295E-03 0.913809 0.227E-02 0.026124 0.484E-04 383.0375
109 -279.588000 0.293E-03 0.913929 0.225E-02 0.026125 0.480E-04 385.0541
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
2.612764028708106E-002
-------
.. >>>>> [ RES MEM : 3.542664 GB ] [ VIRT MEM : 16.006569 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 680.059633 s ] [ CPU TIME: 82320.103010 s ] <<<<< ..
* Number of generators 655360
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.493504 GB ] [ VIRT MEM : 15.953079 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 680.139415 s ] [ CPU TIME: 82330.315260 s ] <<<<< ..
* Number of selectors 655360
* pt2_n_tasks_max 66
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8329523479413998
Summary at N_det = 655360
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -279.43941344
# PT2 -0.14859882 0.00029032
# rPT2 -0.14481515 0.00028293
#
# E+PT2 -279.58801227 0.00029032
# E+rPT2 -279.58422859 0.00028293
# ============ =============================
N_det = 655360
N_states = 1
* State 1
< S^2 > = 2.131453596784082E-003
E = -279.439413442003
Variance = 0.914000599965621 +/- 2.234540658952742E-003
PT norm = 0.161640466118732 +/- 1.474008046894897E-004
PT2 = -0.148598823850363 +/- 2.903194707764646E-004
rPT2 = -0.144815145812454 +/- 2.829272493773207E-004
E+PT2 = -279.588012265854 +/- 2.903194707764646E-004
E+rPT2 = -279.584228587816 +/- 2.829272493773207E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.107726414916
Ven = -1076.24725850314
Vee = 305.733915334234
Vecp = 0.000000000000000E+000
T = 278.966203311984
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1629 -279.62450116
-0.2051 -279.61725791
-0.2637 -279.61653843
-0.3292 -279.61661787
-0.3933 -279.61717919
-0.4538 -279.61768488
-0.5064 -279.61793170
=========== ===================
* Number of unique alpha determinants 139813
* Number of unique beta determinants 139832
.. >>>>> [ RES MEM : 3.457161 GB ] [ VIRT MEM : 15.951012 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 691.288675 s ] [ CPU TIME: 83375.394139 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) 2.570050004869699
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -279.4394134420 0.002131 0.233E-02
1 -279.4491648154 0.002369 0.182E-03
2 -279.4495277553 0.002523 0.202E-04
3 -279.4495881259 0.002622 0.250E-05
4 -279.4495940744 0.002646 0.276E-06
5 -279.4495947378 0.002648 0.303E-07
6 -279.4495948132 0.002649 0.264E-08
7 -279.4495948198 0.002649 0.193E-09
8 -279.4495948203 0.002649 0.147E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.707375 GB ] [ VIRT MEM : 17.708183 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 740.417510 s ] [ CPU TIME: 89316.435805 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.496403 GB ] [ VIRT MEM : 15.989422 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 740.533527 s ] [ CPU TIME: 89331.285508 s ] <<<<< ..
* Energy of state 1 -279.4495948203138
* S^2 of state 1 0.2649034034350363E-02
* Saved determinants 1310720
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 3.292175 GB ] [ VIRT MEM : 15.774559 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 749.110795 s ] [ CPU TIME: 89505.695922 s ] <<<<< ..
* Number of generators 1310719
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.268612 GB ] [ VIRT MEM : 15.731586 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 749.576886 s ] [ CPU TIME: 89565.355829 s ] <<<<< ..
* Number of selectors 1310719
* pt2_n_tasks_max 132
* PT2 Energy denominator -279.4495948203138
.. >>>>> [ RES MEM : 3.454639 GB ] [ VIRT MEM : 15.907207 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 749.990801 s ] [ CPU TIME: 89618.333722 s ] <<<<< ..
* Number of generators 1310719
* Number of comb teeth 100
.. >>>>> [ RES MEM : 3.455112 GB ] [ VIRT MEM : 15.907207 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 750.044282 s ] [ CPU TIME: 89625.180358 s ] <<<<< ..
* Number of selectors 1310719
* pt2_n_tasks_max 132
* Number of tasks 2176324
* Number of fragmented tasks 61332
* Number of threads for PT2 128
* Memory (Gb) 25.16102378491312
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -279.593414 0.178E-02 0.914660 0.193E-01 0.024495 0.257E-03 92.8024
4 -279.593106 0.124E-02 0.911879 0.133E-01 0.024412 0.195E-03 117.7228
5 -279.593532 0.945E-03 0.910796 0.956E-02 0.024546 0.197E-03 142.6952
6 -279.593111 0.880E-03 0.910864 0.770E-02 0.024406 0.217E-03 166.3994
7 -279.592784 0.813E-03 0.906185 0.809E-02 0.024400 0.181E-03 189.5983
8 -279.592399 0.806E-03 0.901400 0.855E-02 0.024386 0.157E-03 214.6446
9 -279.591832 0.905E-03 0.897374 0.863E-02 0.024302 0.158E-03 243.6273
10 -279.591076 0.112E-02 0.891401 0.985E-02 0.024202 0.174E-03 249.4501
11 -279.590678 0.109E-02 0.886491 0.102E-01 0.024202 0.157E-03 270.4784
12 -279.591144 0.110E-02 0.890186 0.100E-01 0.024243 0.149E-03 293.5928
13 -279.591587 0.111E-02 0.893406 0.979E-02 0.024307 0.152E-03 311.7272
14 -279.591832 0.105E-02 0.894318 0.909E-02 0.024367 0.153E-03 334.1523
15 -279.591731 0.985E-03 0.894004 0.846E-02 0.024336 0.145E-03 355.0390
17 -279.591356 0.956E-03 0.890554 0.786E-02 0.024304 0.152E-03 371.3253
18 -279.591755 0.997E-03 0.893606 0.804E-02 0.024358 0.161E-03 391.8362
19 -279.591379 0.102E-02 0.891946 0.778E-02 0.024273 0.175E-03 412.4441
20 -279.591480 0.970E-03 0.892632 0.741E-02 0.024282 0.166E-03 438.1734
21 -279.591827 0.986E-03 0.894480 0.728E-02 0.024344 0.170E-03 444.9371
22 -279.591886 0.942E-03 0.895303 0.699E-02 0.024349 0.162E-03 462.5557
23 -279.591802 0.904E-03 0.894914 0.669E-02 0.024331 0.156E-03 478.2080
24 -279.591684 0.873E-03 0.894067 0.646E-02 0.024307 0.151E-03 494.9096
25 -279.591928 0.872E-03 0.895536 0.637E-02 0.024347 0.150E-03 513.1316
26 -279.591965 0.828E-03 0.896540 0.609E-02 0.024331 0.142E-03 525.5712
27 -279.591865 0.803E-03 0.895023 0.606E-02 0.024333 0.137E-03 544.8342
28 -279.592011 0.787E-03 0.896172 0.595E-02 0.024353 0.134E-03 566.9565
29 -279.592096 0.764E-03 0.897143 0.582E-02 0.024356 0.129E-03 587.3253
30 -279.592237 0.752E-03 0.897499 0.563E-02 0.024392 0.130E-03 608.6755
31 -279.592222 0.727E-03 0.897599 0.545E-02 0.024382 0.126E-03 624.2294
32 -279.592110 0.713E-03 0.897260 0.528E-02 0.024351 0.126E-03 644.3089
33 -279.592332 0.684E-03 0.898671 0.509E-02 0.024387 0.121E-03 661.8121
34 -279.592364 0.664E-03 0.899039 0.495E-02 0.024386 0.117E-03 682.7110
35 -279.592337 0.645E-03 0.899009 0.481E-02 0.024381 0.114E-03 701.5457
36 -279.592278 0.630E-03 0.898511 0.470E-02 0.024377 0.111E-03 717.8377
37 -279.592283 0.613E-03 0.898555 0.457E-02 0.024373 0.108E-03 723.1058
38 -279.592211 0.600E-03 0.897673 0.453E-02 0.024377 0.105E-03 734.1422
39 -279.592062 0.608E-03 0.896558 0.462E-02 0.024354 0.104E-03 748.6265
40 -279.592145 0.599E-03 0.897130 0.454E-02 0.024364 0.102E-03 769.5981
41 -279.592126 0.584E-03 0.896491 0.448E-02 0.024374 0.100E-03 788.2545
42 -279.592237 0.581E-03 0.897667 0.453E-02 0.024381 0.978E-04 808.9086
43 -279.592298 0.570E-03 0.898252 0.446E-02 0.024387 0.957E-04 829.7680
44 -279.592398 0.566E-03 0.898887 0.440E-02 0.024400 0.944E-04 835.1844
45 -279.592279 0.566E-03 0.898065 0.438E-02 0.024382 0.940E-04 847.2944
46 -279.592271 0.554E-03 0.898056 0.428E-02 0.024377 0.920E-04 851.6634
47 -279.592259 0.551E-03 0.898252 0.421E-02 0.024367 0.918E-04 871.7387
48 -279.592346 0.546E-03 0.898285 0.412E-02 0.024394 0.940E-04 880.6180
49 -279.592279 0.539E-03 0.897508 0.411E-02 0.024392 0.921E-04 890.6792
50 -279.592548 0.594E-03 0.898797 0.423E-02 0.024448 0.106E-03 909.2327
51 -279.592472 0.587E-03 0.898041 0.422E-02 0.024439 0.104E-03 923.6853
52 -279.592381 0.583E-03 0.897522 0.417E-02 0.024422 0.104E-03 939.0531
53 -279.592299 0.577E-03 0.897064 0.411E-02 0.024408 0.103E-03 947.4536
54 -279.592195 0.576E-03 0.896316 0.411E-02 0.024392 0.102E-03 963.1658
55 -279.592268 0.570E-03 0.896897 0.407E-02 0.024401 0.101E-03 979.9482
56 -279.592281 0.545E-03 0.896666 0.388E-02 0.024417 0.990E-04 981.8160
57 -279.592268 0.535E-03 0.896554 0.381E-02 0.024413 0.973E-04 983.0216
58 -279.592261 0.526E-03 0.896676 0.375E-02 0.024410 0.957E-04 1004.0000
59 -279.592265 0.517E-03 0.896425 0.369E-02 0.024416 0.943E-04 1005.4920
60 -279.592348 0.515E-03 0.897059 0.369E-02 0.024429 0.935E-04 1016.3793
61 -279.592400 0.509E-03 0.897378 0.364E-02 0.024440 0.926E-04 1024.2452
62 -279.592521 0.516E-03 0.898315 0.370E-02 0.024456 0.924E-04 1030.8676
63 -279.592549 0.508E-03 0.898391 0.364E-02 0.024463 0.912E-04 1052.9532
64 -279.592577 0.501E-03 0.898678 0.360E-02 0.024464 0.898E-04 1057.0551
65 -279.592550 0.494E-03 0.898594 0.354E-02 0.024456 0.888E-04 1059.3656
67 -279.592569 0.481E-03 0.898800 0.345E-02 0.024455 0.864E-04 1069.5261
68 -279.592532 0.461E-03 0.898561 0.335E-02 0.024449 0.825E-04 1081.1451
69 -279.592524 0.454E-03 0.898410 0.331E-02 0.024450 0.813E-04 1097.9781
70 -279.592585 0.452E-03 0.898749 0.328E-02 0.024462 0.810E-04 1101.3911
71 -279.592513 0.451E-03 0.898179 0.328E-02 0.024453 0.804E-04 1121.9828
72 -279.592498 0.445E-03 0.898093 0.323E-02 0.024451 0.793E-04 1125.1352
73 -279.592503 0.439E-03 0.898348 0.320E-02 0.024445 0.784E-04 1130.8412
74 -279.592507 0.433E-03 0.898386 0.316E-02 0.024444 0.773E-04 1149.6266
75 -279.592533 0.428E-03 0.898312 0.311E-02 0.024454 0.768E-04 1156.5575
76 -279.592599 0.427E-03 0.898701 0.310E-02 0.024465 0.767E-04 1166.2491
77 -279.592543 0.425E-03 0.898310 0.308E-02 0.024456 0.764E-04 1181.9397
78 -279.592551 0.420E-03 0.898146 0.305E-02 0.024462 0.756E-04 1196.9139
79 -279.592505 0.417E-03 0.897872 0.302E-02 0.024455 0.750E-04 1199.4193
80 -279.592426 0.400E-03 0.897399 0.297E-02 0.024441 0.696E-04 1216.8308
81 -279.592433 0.395E-03 0.897490 0.293E-02 0.024440 0.687E-04 1221.7192
82 -279.592452 0.391E-03 0.897681 0.290E-02 0.024442 0.679E-04 1235.2664
83 -279.592436 0.386E-03 0.897501 0.287E-02 0.024443 0.671E-04 1237.4105
84 -279.592474 0.384E-03 0.897625 0.284E-02 0.024451 0.667E-04 1254.0454
85 -279.592438 0.381E-03 0.897318 0.283E-02 0.024448 0.660E-04 1262.2280
86 -279.592439 0.376E-03 0.897178 0.280E-02 0.024453 0.654E-04 1276.4135
87 -279.592408 0.373E-03 0.896906 0.278E-02 0.024450 0.647E-04 1291.6251
88 -279.592363 0.372E-03 0.896510 0.277E-02 0.024444 0.643E-04 1294.0129
89 -279.592328 0.369E-03 0.896020 0.279E-02 0.024446 0.636E-04 1304.5629
90 -279.592268 0.364E-03 0.895717 0.282E-02 0.024430 0.613E-04 1308.0614
91 -279.592291 0.361E-03 0.895800 0.279E-02 0.024435 0.608E-04 1323.7355
92 -279.592292 0.357E-03 0.895792 0.276E-02 0.024436 0.602E-04 1335.4382
93 -279.592228 0.359E-03 0.895372 0.276E-02 0.024425 0.604E-04 1343.5220
94 -279.592214 0.355E-03 0.895250 0.274E-02 0.024425 0.598E-04 1349.0812
95 -279.592217 0.351E-03 0.895272 0.271E-02 0.024424 0.592E-04 1353.6300
96 -279.592233 0.348E-03 0.895350 0.268E-02 0.024427 0.587E-04 1364.7570
97 -279.592289 0.349E-03 0.895817 0.269E-02 0.024434 0.585E-04 1381.0977
98 -279.592245 0.348E-03 0.895731 0.267E-02 0.024424 0.589E-04 1383.2556
99 -279.592254 0.345E-03 0.895635 0.264E-02 0.024428 0.584E-04 1386.1137
100 -279.592254 0.341E-03 0.895809 0.262E-02 0.024424 0.580E-04 1394.4911
101 -279.592281 0.339E-03 0.895978 0.260E-02 0.024429 0.576E-04 1398.2992
103 -279.592257 0.334E-03 0.895763 0.257E-02 0.024425 0.566E-04 1414.7368
104 -279.592220 0.333E-03 0.895528 0.256E-02 0.024419 0.564E-04 1429.4253
105 -279.592172 0.337E-03 0.895035 0.256E-02 0.024416 0.560E-04 1446.5772
107 -279.592161 0.331E-03 0.894869 0.253E-02 0.024418 0.551E-04 1454.1002
108 -279.592176 0.329E-03 0.894953 0.251E-02 0.024420 0.546E-04 1456.0715
109 -279.592174 0.326E-03 0.894877 0.249E-02 0.024422 0.541E-04 1461.3931
110 -279.592213 0.325E-03 0.895118 0.247E-02 0.024427 0.539E-04 1470.8434
111 -279.592228 0.322E-03 0.895310 0.246E-02 0.024427 0.534E-04 1484.2350
112 -279.592167 0.325E-03 0.894914 0.247E-02 0.024417 0.539E-04 1489.4913
113 -279.592194 0.324E-03 0.895365 0.249E-02 0.024417 0.534E-04 1501.9085
114 -279.592190 0.321E-03 0.895338 0.247E-02 0.024415 0.530E-04 1516.2989
115 -279.592186 0.318E-03 0.895321 0.245E-02 0.024413 0.526E-04 1524.7511
117 -279.592169 0.313E-03 0.895383 0.241E-02 0.024406 0.520E-04 1528.6537
118 -279.592145 0.312E-03 0.895278 0.239E-02 0.024400 0.519E-04 1538.9323
119 -279.592178 0.311E-03 0.895696 0.241E-02 0.024402 0.515E-04 1541.3181
120 -279.592166 0.308E-03 0.895644 0.239E-02 0.024399 0.511E-04 1558.1433
121 -279.592143 0.307E-03 0.895427 0.238E-02 0.024397 0.508E-04 1561.4025
122 -279.592105 0.307E-03 0.895205 0.237E-02 0.024389 0.509E-04 1566.9191
123 -279.592074 0.306E-03 0.895108 0.235E-02 0.024382 0.510E-04 1581.7165
124 -279.591948 0.291E-03 0.894254 0.228E-02 0.024364 0.479E-04 1599.1979
125 -279.591919 0.290E-03 0.894187 0.227E-02 0.024357 0.482E-04 1608.8805
126 -279.591906 0.288E-03 0.894124 0.225E-02 0.024353 0.479E-04 1623.1587
127 -279.591875 0.287E-03 0.893854 0.225E-02 0.024349 0.477E-04 1627.0086
128 -279.591879 0.285E-03 0.894015 0.224E-02 0.024347 0.474E-04 1642.4198
129 -279.591835 0.286E-03 0.893838 0.223E-02 0.024337 0.480E-04 1643.8944
130 -279.591845 0.284E-03 0.893959 0.221E-02 0.024338 0.477E-04 1645.1901
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
2.433779123494036E-002
-------
.. >>>>> [ RES MEM : 4.202404 GB ] [ VIRT MEM : 16.437962 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2407.507603 s ] [ CPU TIME: 299552.366886 s ] <<<<< ..
* Number of generators 1310719
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.093430 GB ] [ VIRT MEM : 16.321728 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2407.602454 s ] [ CPU TIME: 299562.934744 s ] <<<<< ..
* Number of selectors 1310719
* pt2_n_tasks_max 132
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8405884064330343
Summary at N_det = 1310720
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -279.44959482
# PT2 -0.14225062 0.00028429
# rPT2 -0.13887081 0.00027753
#
# E+PT2 -279.59184544 0.00028429
# E+rPT2 -279.58846563 0.00027753
# ============ =============================
N_det = 1310720
N_states = 1
* State 1
< S^2 > = 2.649034034350363E-003
E = -279.449594820314
Variance = 0.893958962381847 +/- 2.211812630768932E-003
PT norm = 0.156005741031990 +/- 1.527972688139990E-004
PT2 = -0.142250618999474 +/- 2.842864961809058E-004
rPT2 = -0.138870810211910 +/- 2.775319807718608E-004
E+PT2 = -279.591845439313 +/- 2.842864961809058E-004
E+rPT2 = -279.588465630526 +/- 2.775319807718608E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.107726414916
Ven = -1076.25756654196
Vee = 305.714008389994
Vecp = 0.000000000000000E+000
T = 278.986236916731
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1448 -279.68745088
-0.1629 -279.63763997
-0.2051 -279.62276118
-0.2637 -279.61969779
-0.3292 -279.61881759
-0.3933 -279.61883495
-0.4538 -279.61900806
=========== ===================
* Number of unique alpha determinants 215495
* Number of unique beta determinants 215405
.. >>>>> [ RES MEM : 4.611614 GB ] [ VIRT MEM : 17.193050 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2423.866431 s ] [ CPU TIME: 301386.578085 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) 4.803137600421906
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -279.4495948203 0.002649 0.178E-02
1 -279.4575435344 0.003048 0.152E-03
2 -279.4578010513 0.003182 0.199E-04
3 -279.4578668833 0.003300 0.332E-05
4 -279.4578754466 0.003328 0.427E-06
5 -279.4578765374 0.003329 0.545E-07
6 -279.4578766795 0.003329 0.632E-08
7 -279.4578766963 0.003330 0.737E-09
8 -279.4578766982 0.003330 0.845E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 6.417187 GB ] [ VIRT MEM : 20.000866 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2529.174053 s ] [ CPU TIME: 313633.219554 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.917141 GB ] [ VIRT MEM : 16.477413 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2529.418590 s ] [ CPU TIME: 313649.531292 s ] <<<<< ..
* Energy of state 1 -279.4578766982034
* S^2 of state 1 0.3330342583308970E-02
* Saved determinants 2621440
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 3.692249 GB ] [ VIRT MEM : 16.241043 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2545.507399 s ] [ CPU TIME: 313874.607333 s ] <<<<< ..
* Number of generators 2621425
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.507980 GB ] [ VIRT MEM : 15.883217 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2546.485547 s ] [ CPU TIME: 313980.757023 s ] <<<<< ..
* Number of selectors 2621425
* pt2_n_tasks_max 263
* PT2 Energy denominator -279.4578766982034
.. >>>>> [ RES MEM : 3.898491 GB ] [ VIRT MEM : 16.228935 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2547.495971 s ] [ CPU TIME: 314107.118844 s ] <<<<< ..
* Number of generators 2621425
* Number of comb teeth 100
.. >>>>> [ RES MEM : 3.917858 GB ] [ VIRT MEM : 16.250423 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2547.579130 s ] [ CPU TIME: 314114.028957 s ] <<<<< ..
* Number of selectors 2621425
* pt2_n_tasks_max 263
* Number of tasks 4100535
* Number of fragmented tasks 64686
* Number of threads for PT2 128
* Memory (Gb) 50.31263083126396
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -279.589386 0.470E-02 0.837895 0.261E-01 0.022088 0.801E-03 273.6990
4 -279.590086 0.314E-02 0.839666 0.170E-01 0.022270 0.555E-03 349.2545
5 -279.590558 0.243E-02 0.847855 0.156E-01 0.022252 0.420E-03 420.3590
6 -279.592510 0.284E-02 0.859372 0.175E-01 0.022592 0.492E-03 489.4171
7 -279.592536 0.238E-02 0.858454 0.146E-01 0.022630 0.414E-03 561.3588
8 -279.593443 0.225E-02 0.863324 0.136E-01 0.022787 0.392E-03 630.7278
9 -279.593093 0.201E-02 0.860955 0.122E-01 0.022736 0.348E-03 698.9399
10 -279.592004 0.206E-02 0.852143 0.138E-01 0.022593 0.339E-03 735.9498
11 -279.591709 0.188E-02 0.850492 0.126E-01 0.022541 0.310E-03 786.6613
12 -279.591861 0.172E-02 0.851881 0.115E-01 0.022555 0.283E-03 846.9243
13 -279.592261 0.163E-02 0.855245 0.111E-01 0.022598 0.264E-03 902.6156
14 -279.592671 0.157E-02 0.858051 0.107E-01 0.022667 0.254E-03 966.0709
15 -279.592988 0.149E-02 0.861314 0.105E-01 0.022693 0.237E-03 1027.1892
16 -279.592650 0.144E-02 0.858899 0.101E-01 0.022641 0.228E-03 1036.5994
17 -279.592514 0.136E-02 0.857638 0.956E-02 0.022627 0.214E-03 1079.7356
18 -279.592335 0.129E-02 0.855525 0.926E-02 0.022625 0.202E-03 1139.8219
19 -279.592791 0.130E-02 0.858206 0.916E-02 0.022708 0.209E-03 1207.3917
20 -279.592524 0.127E-02 0.856568 0.884E-02 0.022658 0.204E-03 1270.3412
21 -279.592605 0.121E-02 0.856725 0.841E-02 0.022684 0.196E-03 1284.6349
22 -279.592557 0.115E-02 0.856269 0.802E-02 0.022681 0.187E-03 1332.7710
23 -279.592724 0.109E-02 0.856398 0.754E-02 0.022736 0.183E-03 1375.5996
24 -279.592759 0.105E-02 0.856179 0.722E-02 0.022754 0.176E-03 1429.1773
25 -279.592645 0.101E-02 0.855474 0.696E-02 0.022736 0.169E-03 1471.0817
26 -279.592747 0.976E-03 0.856492 0.676E-02 0.022740 0.163E-03 1499.1087
27 -279.593161 0.103E-02 0.860332 0.757E-02 0.022780 0.161E-03 1557.6308
28 -279.593336 0.101E-02 0.862304 0.756E-02 0.022791 0.156E-03 1621.7962
29 -279.593624 0.101E-02 0.864577 0.764E-02 0.022829 0.155E-03 1681.1740
30 -279.593696 0.980E-03 0.865052 0.740E-02 0.022836 0.150E-03 1740.1812
31 -279.593629 0.950E-03 0.864865 0.716E-02 0.022817 0.146E-03 1780.7087
32 -279.593649 0.923E-03 0.865232 0.691E-02 0.022810 0.144E-03 1839.5655
33 -279.593775 0.903E-03 0.866898 0.690E-02 0.022815 0.139E-03 1878.2180
34 -279.593769 0.876E-03 0.867097 0.670E-02 0.022808 0.135E-03 1936.8985
35 -279.593782 0.850E-03 0.867298 0.650E-02 0.022810 0.131E-03 1971.6880
36 -279.593756 0.827E-03 0.866883 0.633E-02 0.022815 0.128E-03 2024.1490
37 -279.593878 0.813E-03 0.867940 0.625E-02 0.022829 0.125E-03 2041.3364
38 -279.593795 0.787E-03 0.867280 0.600E-02 0.022823 0.123E-03 2063.3534
39 -279.593849 0.768E-03 0.867339 0.584E-02 0.022838 0.120E-03 2101.7337
40 -279.593953 0.756E-03 0.868534 0.582E-02 0.022843 0.117E-03 2136.3785
41 -279.593869 0.742E-03 0.867987 0.570E-02 0.022829 0.115E-03 2197.5381
42 -279.593738 0.736E-03 0.866887 0.567E-02 0.022813 0.114E-03 2246.1343
43 -279.593743 0.719E-03 0.867472 0.557E-02 0.022802 0.112E-03 2300.9006
44 -279.593778 0.703E-03 0.867659 0.544E-02 0.022807 0.109E-03 2315.7083
45 -279.593694 0.694E-03 0.867114 0.532E-02 0.022791 0.109E-03 2353.0419
46 -279.593684 0.678E-03 0.867292 0.520E-02 0.022782 0.107E-03 2361.5723
47 -279.593849 0.684E-03 0.868477 0.523E-02 0.022808 0.108E-03 2417.9778
48 -279.593791 0.672E-03 0.868287 0.512E-02 0.022792 0.107E-03 2441.7345
49 -279.593797 0.658E-03 0.868213 0.502E-02 0.022798 0.105E-03 2467.6459
50 -279.593819 0.645E-03 0.868724 0.494E-02 0.022793 0.103E-03 2519.3185
51 -279.593766 0.635E-03 0.868217 0.487E-02 0.022785 0.101E-03 2555.9946
52 -279.593667 0.630E-03 0.867349 0.485E-02 0.022775 0.998E-04 2595.1952
53 -279.593537 0.632E-03 0.866621 0.482E-02 0.022751 0.101E-03 2617.9840
54 -279.593588 0.625E-03 0.866538 0.477E-02 0.022770 0.990E-04 2655.5026
55 -279.593498 0.620E-03 0.865761 0.475E-02 0.022760 0.977E-04 2691.6718
56 -279.593404 0.617E-03 0.864888 0.475E-02 0.022752 0.962E-04 2711.8607
58 -279.593406 0.595E-03 0.864507 0.459E-02 0.022761 0.936E-04 2760.5907
59 -279.593387 0.585E-03 0.864746 0.452E-02 0.022750 0.927E-04 2770.8190
60 -279.593426 0.577E-03 0.864927 0.444E-02 0.022758 0.915E-04 2794.2820
61 -279.593411 0.567E-03 0.864860 0.437E-02 0.022754 0.900E-04 2828.4288
62 -279.593340 0.563E-03 0.864365 0.433E-02 0.022744 0.892E-04 2853.6795
63 -279.593353 0.554E-03 0.864395 0.426E-02 0.022749 0.879E-04 2904.8657
64 -279.593309 0.547E-03 0.864384 0.419E-02 0.022736 0.875E-04 2917.9342
65 -279.593255 0.535E-03 0.864350 0.412E-02 0.022715 0.851E-04 2926.1789
67 -279.593498 0.551E-03 0.866390 0.427E-02 0.022743 0.856E-04 2952.5780
68 -279.593463 0.544E-03 0.866303 0.420E-02 0.022735 0.847E-04 2993.4461
69 -279.593578 0.549E-03 0.867243 0.425E-02 0.022749 0.845E-04 3029.0679
70 -279.593561 0.541E-03 0.867104 0.419E-02 0.022746 0.833E-04 3039.7169
71 -279.593504 0.536E-03 0.866752 0.415E-02 0.022736 0.828E-04 3087.5639
72 -279.593492 0.529E-03 0.866804 0.409E-02 0.022732 0.818E-04 3097.1743
73 -279.593519 0.522E-03 0.866658 0.403E-02 0.022744 0.816E-04 3112.4137
74 -279.593574 0.518E-03 0.866998 0.399E-02 0.022754 0.811E-04 3161.0571
75 -279.593581 0.511E-03 0.867302 0.395E-02 0.022749 0.801E-04 3175.3132
76 -279.593643 0.508E-03 0.867675 0.392E-02 0.022760 0.799E-04 3197.8188
77 -279.593731 0.504E-03 0.868017 0.388E-02 0.022781 0.790E-04 3239.6082
78 -279.593803 0.503E-03 0.868617 0.388E-02 0.022790 0.784E-04 3284.2575
79 -279.593769 0.497E-03 0.868399 0.383E-02 0.022785 0.776E-04 3292.1790
80 -279.593744 0.492E-03 0.868272 0.379E-02 0.022779 0.768E-04 3339.7108
81 -279.593711 0.487E-03 0.868204 0.374E-02 0.022770 0.764E-04 3353.6738
82 -279.593685 0.481E-03 0.867960 0.370E-02 0.022767 0.755E-04 3384.8061
83 -279.593602 0.483E-03 0.867559 0.368E-02 0.022751 0.765E-04 3393.7185
84 -279.593620 0.477E-03 0.867807 0.364E-02 0.022751 0.755E-04 3434.8288
85 -279.593640 0.472E-03 0.868155 0.362E-02 0.022750 0.747E-04 3458.4810
86 -279.593729 0.475E-03 0.868569 0.360E-02 0.022768 0.759E-04 3497.7216
87 -279.593715 0.470E-03 0.868436 0.356E-02 0.022766 0.750E-04 3537.3949
88 -279.593715 0.464E-03 0.868535 0.352E-02 0.022763 0.742E-04 3553.9300
89 -279.593702 0.459E-03 0.868576 0.348E-02 0.022758 0.735E-04 3572.5536
90 -279.593687 0.453E-03 0.868357 0.346E-02 0.022762 0.713E-04 3583.6955
91 -279.593686 0.448E-03 0.868292 0.342E-02 0.022763 0.705E-04 3626.1366
92 -279.593675 0.443E-03 0.868119 0.339E-02 0.022763 0.697E-04 3660.3887
93 -279.593744 0.444E-03 0.868595 0.339E-02 0.022774 0.697E-04 3686.4149
94 -279.593734 0.439E-03 0.868599 0.335E-02 0.022769 0.691E-04 3698.0818
95 -279.593764 0.435E-03 0.868590 0.331E-02 0.022779 0.691E-04 3706.3634
96 -279.593784 0.431E-03 0.868943 0.330E-02 0.022778 0.684E-04 3737.6648
97 -279.593763 0.427E-03 0.868820 0.327E-02 0.022775 0.677E-04 3778.3266
98 -279.593746 0.423E-03 0.868569 0.324E-02 0.022775 0.670E-04 3792.8810
100 -279.593776 0.417E-03 0.869022 0.321E-02 0.022774 0.659E-04 3819.3733
101 -279.593735 0.415E-03 0.868793 0.319E-02 0.022766 0.658E-04 3833.1483
102 -279.593712 0.411E-03 0.868720 0.315E-02 0.022760 0.653E-04 3835.7695
103 -279.593732 0.408E-03 0.868594 0.313E-02 0.022771 0.655E-04 3882.5790
104 -279.593704 0.405E-03 0.868320 0.311E-02 0.022768 0.649E-04 3930.6302
105 -279.593749 0.404E-03 0.868621 0.309E-02 0.022775 0.647E-04 3970.4913
106 -279.593821 0.401E-03 0.869093 0.307E-02 0.022786 0.643E-04 3974.2145
107 -279.593821 0.397E-03 0.869130 0.304E-02 0.022786 0.637E-04 3991.2128
108 -279.593863 0.396E-03 0.869202 0.302E-02 0.022797 0.641E-04 3998.4796
109 -279.593804 0.396E-03 0.868676 0.303E-02 0.022791 0.638E-04 4022.7029
110 -279.593824 0.393E-03 0.868759 0.301E-02 0.022795 0.634E-04 4039.8262
111 -279.593749 0.397E-03 0.868288 0.302E-02 0.022782 0.642E-04 4076.9874
112 -279.593676 0.400E-03 0.867657 0.306E-02 0.022774 0.642E-04 4088.6555
113 -279.593727 0.400E-03 0.868162 0.307E-02 0.022780 0.639E-04 4116.5730
114 -279.593736 0.397E-03 0.868130 0.304E-02 0.022783 0.634E-04 4158.9478
115 -279.593741 0.393E-03 0.868175 0.302E-02 0.022783 0.628E-04 4181.6935
116 -279.593695 0.393E-03 0.867810 0.301E-02 0.022777 0.625E-04 4185.7011
117 -279.593758 0.394E-03 0.868216 0.302E-02 0.022786 0.627E-04 4195.2848
118 -279.593784 0.392E-03 0.868327 0.299E-02 0.022792 0.624E-04 4213.7861
119 -279.593806 0.389E-03 0.868618 0.298E-02 0.022792 0.618E-04 4223.1338
120 -279.593834 0.387E-03 0.868825 0.296E-02 0.022796 0.614E-04 4268.1915
121 -279.593759 0.391E-03 0.868152 0.302E-02 0.022787 0.615E-04 4274.1979
122 -279.593795 0.389E-03 0.868250 0.299E-02 0.022796 0.615E-04 4302.3375
123 -279.593796 0.386E-03 0.868182 0.297E-02 0.022797 0.610E-04 4347.4476
124 -279.593796 0.383E-03 0.868098 0.295E-02 0.022799 0.606E-04 4390.5153
125 -279.593815 0.364E-03 0.868282 0.280E-02 0.022799 0.580E-04 4424.7667
126 -279.593788 0.362E-03 0.868246 0.278E-02 0.022792 0.579E-04 4472.9765
127 -279.593820 0.361E-03 0.868396 0.276E-02 0.022798 0.578E-04 4478.7361
128 -279.593798 0.359E-03 0.868274 0.274E-02 0.022794 0.575E-04 4514.2298
129 -279.593756 0.358E-03 0.867993 0.274E-02 0.022788 0.574E-04 4521.6408
130 -279.593808 0.359E-03 0.868389 0.275E-02 0.022794 0.573E-04 4528.5936
131 -279.593765 0.359E-03 0.868044 0.275E-02 0.022789 0.571E-04 4564.2982
132 -279.593782 0.357E-03 0.868176 0.273E-02 0.022792 0.567E-04 4579.1993
133 -279.593779 0.354E-03 0.868069 0.271E-02 0.022793 0.563E-04 4581.7332
134 -279.593811 0.353E-03 0.868281 0.270E-02 0.022798 0.561E-04 4615.2454
135 -279.593817 0.350E-03 0.868355 0.268E-02 0.022799 0.557E-04 4625.8413
136 -279.593786 0.349E-03 0.868199 0.266E-02 0.022793 0.556E-04 4645.8062
137 -279.593788 0.346E-03 0.868267 0.265E-02 0.022792 0.552E-04 4684.7615
138 -279.593859 0.351E-03 0.868845 0.269E-02 0.022801 0.555E-04 4716.1970
139 -279.593878 0.349E-03 0.868926 0.267E-02 0.022805 0.552E-04 4726.8700
140 -279.593933 0.351E-03 0.868960 0.269E-02 0.022823 0.553E-04 4738.1916
141 -279.593966 0.350E-03 0.869165 0.268E-02 0.022828 0.552E-04 4746.2669
142 -279.593934 0.349E-03 0.868946 0.267E-02 0.022822 0.551E-04 4782.4002
143 -279.593899 0.348E-03 0.868735 0.266E-02 0.022817 0.549E-04 4819.2615
144 -279.593890 0.346E-03 0.868612 0.264E-02 0.022816 0.545E-04 4839.0707
145 -279.593950 0.349E-03 0.868947 0.265E-02 0.022827 0.552E-04 4848.4430
146 -279.593935 0.347E-03 0.868785 0.263E-02 0.022826 0.548E-04 4874.4649
147 -279.593925 0.344E-03 0.868780 0.262E-02 0.022822 0.545E-04 4911.8416
148 -279.593944 0.343E-03 0.868855 0.260E-02 0.022826 0.543E-04 4921.4267
149 -279.593956 0.340E-03 0.869050 0.259E-02 0.022826 0.539E-04 4953.7925
150 -279.593936 0.339E-03 0.868873 0.258E-02 0.022824 0.536E-04 4962.8622
151 -279.593906 0.338E-03 0.868678 0.257E-02 0.022819 0.535E-04 4982.6089
152 -279.593884 0.336E-03 0.868571 0.255E-02 0.022814 0.533E-04 5020.1064
153 -279.593916 0.336E-03 0.868847 0.255E-02 0.022818 0.530E-04 5052.7447
154 -279.593925 0.334E-03 0.868965 0.254E-02 0.022818 0.527E-04 5083.3430
155 -279.593903 0.332E-03 0.868812 0.253E-02 0.022814 0.525E-04 5120.0919
156 -279.593895 0.330E-03 0.868717 0.251E-02 0.022813 0.522E-04 5143.3525
157 -279.593912 0.328E-03 0.868806 0.250E-02 0.022817 0.519E-04 5162.6889
158 -279.593969 0.326E-03 0.869253 0.249E-02 0.022824 0.516E-04 5176.1760
159 -279.593982 0.324E-03 0.869405 0.248E-02 0.022824 0.513E-04 5207.1508
160 -279.593957 0.323E-03 0.869243 0.247E-02 0.022820 0.512E-04 5230.9539
161 -279.594060 0.338E-03 0.870082 0.259E-02 0.022833 0.525E-04 5243.6251
162 -279.594078 0.336E-03 0.870247 0.258E-02 0.022834 0.522E-04 5252.8064
163 -279.594082 0.334E-03 0.870234 0.256E-02 0.022836 0.519E-04 5289.5479
164 -279.594150 0.339E-03 0.870594 0.257E-02 0.022848 0.532E-04 5294.1742
165 -279.594144 0.337E-03 0.870592 0.256E-02 0.022846 0.529E-04 5323.0192
166 -279.594147 0.335E-03 0.870670 0.254E-02 0.022846 0.526E-04 5325.1913
167 -279.594140 0.333E-03 0.870584 0.253E-02 0.022845 0.523E-04 5350.6572
168 -279.594161 0.332E-03 0.870770 0.252E-02 0.022848 0.521E-04 5366.3515
169 -279.594173 0.330E-03 0.870876 0.251E-02 0.022849 0.517E-04 5397.3146
170 -279.594160 0.328E-03 0.870705 0.250E-02 0.022848 0.514E-04 5434.7739
171 -279.594154 0.326E-03 0.870725 0.249E-02 0.022846 0.512E-04 5458.9855
172 -279.594132 0.325E-03 0.870640 0.247E-02 0.022841 0.511E-04 5493.8490
173 -279.594174 0.326E-03 0.870937 0.248E-02 0.022848 0.513E-04 5508.6611
174 -279.594138 0.326E-03 0.870699 0.247E-02 0.022842 0.513E-04 5527.5653
175 -279.594167 0.325E-03 0.870818 0.246E-02 0.022849 0.514E-04 5560.2760
176 -279.594147 0.324E-03 0.870741 0.245E-02 0.022844 0.513E-04 5574.9597
177 -279.594192 0.315E-03 0.871048 0.239E-02 0.022851 0.502E-04 5593.7045
178 -279.594190 0.313E-03 0.870976 0.237E-02 0.022853 0.500E-04 5598.0647
179 -279.594160 0.313E-03 0.870763 0.237E-02 0.022848 0.499E-04 5607.2299
180 -279.594160 0.311E-03 0.870700 0.236E-02 0.022850 0.497E-04 5617.1078
181 -279.594129 0.311E-03 0.870495 0.235E-02 0.022845 0.496E-04 5658.9711
182 -279.594160 0.311E-03 0.870701 0.235E-02 0.022850 0.496E-04 5687.3887
183 -279.594167 0.309E-03 0.870836 0.234E-02 0.022849 0.493E-04 5693.0015
184 -279.594187 0.308E-03 0.871008 0.233E-02 0.022851 0.491E-04 5701.3749
185 -279.594207 0.307E-03 0.871183 0.233E-02 0.022854 0.489E-04 5707.1694
186 -279.594172 0.307E-03 0.870870 0.234E-02 0.022850 0.488E-04 5731.0081
187 -279.594155 0.306E-03 0.870713 0.233E-02 0.022849 0.485E-04 5735.2842
188 -279.594148 0.305E-03 0.870565 0.232E-02 0.022850 0.483E-04 5761.1970
189 -279.594152 0.303E-03 0.870562 0.231E-02 0.022851 0.481E-04 5787.6262
190 -279.594143 0.302E-03 0.870413 0.230E-02 0.022851 0.478E-04 5819.7234
191 -279.594122 0.301E-03 0.870211 0.230E-02 0.022849 0.476E-04 5839.9384
192 -279.594113 0.299E-03 0.870028 0.229E-02 0.022851 0.474E-04 5852.7598
193 -279.594097 0.298E-03 0.869943 0.228E-02 0.022847 0.473E-04 5868.4366
194 -279.594117 0.297E-03 0.870045 0.227E-02 0.022851 0.472E-04 5900.8716
195 -279.594124 0.296E-03 0.870118 0.226E-02 0.022852 0.470E-04 5908.5135
196 -279.594117 0.295E-03 0.870031 0.225E-02 0.022852 0.468E-04 5918.0918
197 -279.594089 0.290E-03 0.869857 0.223E-02 0.022848 0.460E-04 5937.8010
198 -279.594126 0.291E-03 0.870111 0.223E-02 0.022853 0.461E-04 5964.3991
199 -279.594155 0.291E-03 0.870420 0.224E-02 0.022856 0.459E-04 5970.4552
200 -279.594147 0.290E-03 0.870346 0.223E-02 0.022855 0.457E-04 5975.8402
201 -279.594138 0.288E-03 0.870261 0.222E-02 0.022854 0.455E-04 6000.2110
202 -279.594141 0.287E-03 0.870248 0.221E-02 0.022855 0.453E-04 6005.1385
203 -279.594130 0.286E-03 0.870167 0.220E-02 0.022853 0.451E-04 6031.5411
204 -279.594127 0.284E-03 0.870170 0.219E-02 0.022852 0.449E-04 6041.5749
205 -279.594126 0.283E-03 0.870174 0.218E-02 0.022851 0.446E-04 6054.9009
206 -279.594114 0.282E-03 0.870093 0.217E-02 0.022850 0.445E-04 6064.9517
207 -279.594098 0.281E-03 0.870010 0.216E-02 0.022847 0.443E-04 6094.6280
208 -279.594093 0.280E-03 0.870010 0.215E-02 0.022846 0.441E-04 6099.5556
209 -279.594066 0.280E-03 0.869780 0.216E-02 0.022843 0.440E-04 6115.4248
210 -279.594083 0.279E-03 0.869931 0.215E-02 0.022845 0.439E-04 6128.3288
211 -279.594081 0.277E-03 0.869909 0.214E-02 0.022845 0.436E-04 6132.0143
212 -279.594096 0.276E-03 0.870074 0.214E-02 0.022846 0.435E-04 6141.8696
213 -279.594099 0.275E-03 0.870067 0.213E-02 0.022846 0.433E-04 6156.6239
214 -279.594103 0.274E-03 0.870067 0.212E-02 0.022847 0.431E-04 6173.8208
215 -279.594102 0.273E-03 0.870040 0.211E-02 0.022848 0.429E-04 6199.5944
216 -279.594080 0.272E-03 0.869827 0.211E-02 0.022846 0.427E-04 6217.9742
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
2.284583617170479E-002
-------
.. >>>>> [ RES MEM : 5.315723 GB ] [ VIRT MEM : 17.362122 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8787.447586 s ] [ CPU TIME: 1108126.113835 s ] <<<<< ..
* Number of generators 2621425
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.156384 GB ] [ VIRT MEM : 17.194138 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8787.566098 s ] [ CPU TIME: 1108132.093532 s ] <<<<< ..
* Number of selectors 2621425
* pt2_n_tasks_max 263
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8475924908663295
Summary at N_det = 2621440
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -279.45787670
# PT2 -0.13620345 0.00027229
# rPT2 -0.13316127 0.00026621
#
# E+PT2 -279.59408015 0.00027229
# E+rPT2 -279.59103797 0.00026621
# ============ =============================
N_det = 2621440
N_states = 1
* State 1
< S^2 > = 3.330342583308970E-003
E = -279.457876698203
Variance = 0.869826804501965 +/- 2.108900940764716E-003
PT norm = 0.151148391230952 +/- 1.413125210121583E-004
PT2 = -0.136203452944998 +/- 2.722910551333151E-004
rPT2 = -0.133161272332866 +/- 2.662092815007615E-004
E+PT2 = -279.594080151148 +/- 2.722910551333151E-004
E+rPT2 = -279.591037970536 +/- 2.662092815007615E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.107726414916
Ven = -1076.26542506314
Vee = 305.694385429666
Vecp = 0.000000000000000E+000
T = 279.005436520358
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1389 -279.65103163
-0.1448 -279.66922126
-0.1629 -279.64283625
-0.2051 -279.62642129
-0.2637 -279.62208422
-0.3292 -279.62060736
-0.3933 -279.62026826
=========== ===================
* Number of unique alpha determinants 340919
* Number of unique beta determinants 340670
.. >>>>> [ RES MEM : 4.968128 GB ] [ VIRT MEM : 17.365505 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8825.647822 s ] [ CPU TIME: 1112478.415855 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) 9.133354902267456
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -279.4578766982 0.003330 0.170E-02
1 -279.4657533784 0.003749 0.165E-03
2 -279.4659574892 0.003850 0.207E-04
3 -279.4660223230 0.003991 0.349E-05
4 -279.4660319586 0.004032 0.666E-06
5 -279.4660336059 0.004035 0.104E-06
6 -279.4660338756 0.004036 0.150E-07
7 -279.4660339207 0.004037 0.181E-08
8 -279.4660339258 0.004038 0.205E-09
9 -279.4660339264 0.004039 0.215E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 10.505379 GB ] [ VIRT MEM : 24.724869 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9148.946022 s ] [ CPU TIME: 1150613.376180 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.270958 GB ] [ VIRT MEM : 17.677979 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9149.355484 s ] [ CPU TIME: 1150629.223237 s ] <<<<< ..
* Energy of state 1 -279.4660339263555
* S^2 of state 1 0.4038588294789951E-02
* Saved determinants 5242880
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 4.825375 GB ] [ VIRT MEM : 17.205280 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9175.655767 s ] [ CPU TIME: 1150968.369917 s ] <<<<< ..
* Number of generators 5242854
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.832996 GB ] [ VIRT MEM : 17.123772 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9177.278141 s ] [ CPU TIME: 1151115.226355 s ] <<<<< ..
* Number of selectors 5242854
* pt2_n_tasks_max 525
* PT2 Energy denominator -279.4660339263555
.. >>>>> [ RES MEM : 5.660896 GB ] [ VIRT MEM : 17.876541 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9179.297914 s ] [ CPU TIME: 1151359.966498 s ] <<<<< ..
* Number of generators 5242854
* Number of comb teeth 100
.. >>>>> [ RES MEM : 5.699844 GB ] [ VIRT MEM : 17.915607 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9179.407022 s ] [ CPU TIME: 1151360.075447 s ] <<<<< ..
* Number of selectors 5242854
* pt2_n_tasks_max 525
* Number of tasks 7666082
* Number of fragmented tasks 67511
* Number of threads for PT2 128
* Memory (Gb) 51.79084856279194
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -279.594099 0.242E-02 0.833491 0.200E-01 0.021012 0.313E-03 793.6568
4 -279.595143 0.198E-02 0.839791 0.151E-01 0.021194 0.290E-03 987.9547
5 -279.594100 0.194E-02 0.831235 0.150E-01 0.021057 0.275E-03 1195.0495
6 -279.594476 0.161E-02 0.833409 0.123E-01 0.021134 0.236E-03 1401.1831
7 -279.594298 0.136E-02 0.832387 0.104E-01 0.021119 0.198E-03 1590.1731
8 -279.593911 0.124E-02 0.829027 0.957E-02 0.021081 0.175E-03 1786.2583
9 -279.594539 0.126E-02 0.831571 0.880E-02 0.021203 0.199E-03 1987.4586
10 -279.594756 0.115E-02 0.832179 0.787E-02 0.021255 0.185E-03 2063.5723
11 -279.594719 0.104E-02 0.832215 0.710E-02 0.021253 0.167E-03 2215.3017
12 -279.594516 0.991E-03 0.829686 0.705E-02 0.021245 0.157E-03 2397.8694
13 -279.594286 0.940E-03 0.830167 0.649E-02 0.021170 0.163E-03 2548.0101
14 -279.594712 0.971E-03 0.834139 0.724E-02 0.021210 0.156E-03 2730.7097
15 -279.594951 0.935E-03 0.836386 0.711E-02 0.021237 0.147E-03 2916.6579
16 -279.594693 0.912E-03 0.834239 0.699E-02 0.021199 0.143E-03 2949.6683
17 -279.594636 0.858E-03 0.833515 0.660E-02 0.021195 0.134E-03 3033.0801
18 -279.594548 0.819E-03 0.833183 0.620E-02 0.021179 0.134E-03 3194.6386
19 -279.594534 0.774E-03 0.833962 0.591E-02 0.021165 0.127E-03 3376.4973
20 -279.594448 0.739E-03 0.833105 0.567E-02 0.021157 0.121E-03 3565.9730
21 -279.594381 0.706E-03 0.833711 0.543E-02 0.021129 0.118E-03 3600.6015
22 -279.594361 0.673E-03 0.833538 0.517E-02 0.021128 0.113E-03 3754.8994
23 -279.594241 0.654E-03 0.833180 0.495E-02 0.021097 0.112E-03 3859.2614
24 -279.594421 0.647E-03 0.835030 0.514E-02 0.021119 0.109E-03 4003.4955
25 -279.594505 0.626E-03 0.835915 0.500E-02 0.021120 0.104E-03 4119.6426
26 -279.594664 0.623E-03 0.837499 0.507E-02 0.021132 0.101E-03 4205.6672
27 -279.594658 0.599E-03 0.837093 0.489E-02 0.021135 0.971E-04 4379.6689
28 -279.594766 0.587E-03 0.837819 0.477E-02 0.021149 0.945E-04 4560.8311
29 -279.594600 0.591E-03 0.836405 0.481E-02 0.021125 0.942E-04 4744.9414
30 -279.594675 0.575E-03 0.836208 0.465E-02 0.021152 0.949E-04 4921.9773
31 -279.594554 0.569E-03 0.836149 0.450E-02 0.021119 0.977E-04 5024.5894
32 -279.594495 0.559E-03 0.835536 0.439E-02 0.021116 0.961E-04 5203.8961
33 -279.594488 0.542E-03 0.835666 0.426E-02 0.021111 0.932E-04 5310.4709
34 -279.594318 0.553E-03 0.834588 0.427E-02 0.021081 0.954E-04 5480.1656
35 -279.594365 0.538E-03 0.834975 0.416E-02 0.021083 0.927E-04 5587.9524
36 -279.594367 0.523E-03 0.834673 0.406E-02 0.021095 0.909E-04 5708.2078
37 -279.594408 0.510E-03 0.834893 0.395E-02 0.021103 0.887E-04 5775.7381
38 -279.594298 0.509E-03 0.834445 0.387E-02 0.021080 0.894E-04 5810.9849
39 -279.594270 0.491E-03 0.834220 0.376E-02 0.021074 0.852E-04 5920.6620
40 -279.594549 0.555E-03 0.836045 0.410E-02 0.021115 0.927E-04 6038.3093
41 -279.594548 0.541E-03 0.835714 0.401E-02 0.021124 0.909E-04 6208.7892
42 -279.594706 0.551E-03 0.837078 0.415E-02 0.021140 0.902E-04 6362.8824
43 -279.594778 0.543E-03 0.837243 0.405E-02 0.021157 0.895E-04 6524.6075
44 -279.594845 0.535E-03 0.837428 0.396E-02 0.021170 0.885E-04 6558.5686
45 -279.594991 0.543E-03 0.838131 0.394E-02 0.021199 0.914E-04 6660.1297
46 -279.594782 0.566E-03 0.836476 0.413E-02 0.021173 0.939E-04 6686.5030
47 -279.594741 0.555E-03 0.836299 0.404E-02 0.021163 0.925E-04 6857.0843
48 -279.594681 0.547E-03 0.835578 0.402E-02 0.021161 0.906E-04 6912.1198
49 -279.594893 0.577E-03 0.837008 0.419E-02 0.021191 0.938E-04 7000.7609
50 -279.595043 0.585E-03 0.837875 0.420E-02 0.021219 0.960E-04 7150.2616
51 -279.595026 0.573E-03 0.837754 0.412E-02 0.021217 0.941E-04 7261.6023
52 -279.595017 0.562E-03 0.837970 0.404E-02 0.021213 0.923E-04 7348.1742
53 -279.595097 0.565E-03 0.838355 0.406E-02 0.021229 0.922E-04 7391.2242
54 -279.595088 0.554E-03 0.838259 0.399E-02 0.021228 0.905E-04 7520.2575
55 -279.595065 0.545E-03 0.837899 0.393E-02 0.021227 0.888E-04 7613.9091
56 -279.595005 0.538E-03 0.837342 0.390E-02 0.021221 0.874E-04 7647.3682
57 -279.595040 0.530E-03 0.837558 0.384E-02 0.021228 0.861E-04 7661.3563
58 -279.595005 0.522E-03 0.837084 0.380E-02 0.021228 0.846E-04 7793.4163
59 -279.594933 0.518E-03 0.836374 0.380E-02 0.021223 0.833E-04 7816.7716
60 -279.594984 0.512E-03 0.836726 0.376E-02 0.021230 0.822E-04 7884.4762
61 -279.594872 0.515E-03 0.835862 0.379E-02 0.021216 0.820E-04 7959.1656
62 -279.594994 0.505E-03 0.836988 0.379E-02 0.021229 0.799E-04 8030.3118
63 -279.595055 0.501E-03 0.837495 0.377E-02 0.021239 0.792E-04 8164.1419
64 -279.595111 0.496E-03 0.837600 0.371E-02 0.021253 0.793E-04 8191.5572
65 -279.595106 0.488E-03 0.837279 0.366E-02 0.021258 0.782E-04 8217.4462
66 -279.595169 0.485E-03 0.837672 0.363E-02 0.021267 0.775E-04 8231.5856
67 -279.595169 0.478E-03 0.837604 0.358E-02 0.021268 0.764E-04 8280.7273
68 -279.595157 0.471E-03 0.837686 0.352E-02 0.021262 0.755E-04 8375.8428
69 -279.595069 0.472E-03 0.837045 0.353E-02 0.021250 0.754E-04 8480.0338
70 -279.595078 0.465E-03 0.837190 0.348E-02 0.021249 0.743E-04 8505.4810
71 -279.595138 0.463E-03 0.837850 0.350E-02 0.021252 0.733E-04 8648.1448
72 -279.595175 0.458E-03 0.837975 0.345E-02 0.021261 0.729E-04 8682.0469
73 -279.595162 0.449E-03 0.837825 0.340E-02 0.021263 0.715E-04 8736.6833
74 -279.595178 0.443E-03 0.838222 0.337E-02 0.021259 0.706E-04 8866.6486
75 -279.595250 0.443E-03 0.838699 0.336E-02 0.021271 0.707E-04 8912.7725
76 -279.595295 0.440E-03 0.838826 0.332E-02 0.021282 0.707E-04 8958.7119
77 -279.595261 0.435E-03 0.838319 0.332E-02 0.021282 0.698E-04 9089.8630
78 -279.595267 0.430E-03 0.838310 0.327E-02 0.021284 0.689E-04 9186.4546
79 -279.595310 0.426E-03 0.838482 0.324E-02 0.021294 0.687E-04 9221.4609
80 -279.595322 0.421E-03 0.838659 0.320E-02 0.021293 0.679E-04 9349.8866
81 -279.595317 0.416E-03 0.838572 0.316E-02 0.021293 0.670E-04 9407.6660
82 -279.595249 0.417E-03 0.838099 0.316E-02 0.021282 0.672E-04 9498.4760
83 -279.595236 0.412E-03 0.838032 0.312E-02 0.021279 0.664E-04 9524.8881
84 -279.595362 0.426E-03 0.839000 0.323E-02 0.021296 0.677E-04 9622.2113
85 -279.595417 0.424E-03 0.839485 0.323E-02 0.021304 0.673E-04 9687.5983
86 -279.595351 0.425E-03 0.839002 0.323E-02 0.021295 0.672E-04 9812.7363
87 -279.595471 0.437E-03 0.839691 0.327E-02 0.021316 0.699E-04 9936.4239
88 -279.595438 0.433E-03 0.839459 0.324E-02 0.021311 0.692E-04 9946.8217
89 -279.595424 0.429E-03 0.839400 0.320E-02 0.021308 0.685E-04 10040.1031
90 -279.595484 0.417E-03 0.839862 0.313E-02 0.021313 0.663E-04 10061.9308
91 -279.595435 0.415E-03 0.839450 0.312E-02 0.021307 0.659E-04 10196.5568
92 -279.595428 0.411E-03 0.839186 0.310E-02 0.021311 0.653E-04 10263.7758
93 -279.595341 0.416E-03 0.838493 0.315E-02 0.021301 0.654E-04 10332.9672
94 -279.595379 0.413E-03 0.838926 0.314E-02 0.021303 0.647E-04 10357.1180
95 -279.595403 0.409E-03 0.839151 0.312E-02 0.021306 0.641E-04 10386.6694
96 -279.595409 0.405E-03 0.838949 0.309E-02 0.021313 0.638E-04 10477.1858
97 -279.595477 0.407E-03 0.839528 0.311E-02 0.021321 0.637E-04 10593.9858
98 -279.595485 0.403E-03 0.839564 0.308E-02 0.021323 0.630E-04 10633.4585
99 -279.595539 0.402E-03 0.839859 0.306E-02 0.021334 0.633E-04 10651.6980
100 -279.595566 0.399E-03 0.840191 0.305E-02 0.021336 0.627E-04 10715.3874
101 -279.595600 0.396E-03 0.840557 0.304E-02 0.021338 0.621E-04 10755.5675
102 -279.595589 0.393E-03 0.840319 0.302E-02 0.021340 0.615E-04 10762.3275
103 -279.595725 0.412E-03 0.841055 0.308E-02 0.021366 0.659E-04 10880.2799
104 -279.595788 0.413E-03 0.841191 0.306E-02 0.021383 0.675E-04 11014.6573
105 -279.595846 0.413E-03 0.841704 0.307E-02 0.021388 0.671E-04 11123.4769
106 -279.595861 0.412E-03 0.841804 0.302E-02 0.021390 0.673E-04 11141.6315
107 -279.595873 0.408E-03 0.841832 0.299E-02 0.021392 0.667E-04 11183.8990
108 -279.595897 0.405E-03 0.842126 0.298E-02 0.021394 0.661E-04 11203.0241
109 -279.595901 0.401E-03 0.842057 0.295E-02 0.021396 0.655E-04 11247.3973
110 -279.595916 0.398E-03 0.842260 0.293E-02 0.021397 0.649E-04 11313.0236
111 -279.595881 0.396E-03 0.842051 0.291E-02 0.021391 0.647E-04 11419.3507
112 -279.595841 0.394E-03 0.841796 0.290E-02 0.021384 0.644E-04 11444.3965
113 -279.595848 0.391E-03 0.842036 0.288E-02 0.021381 0.639E-04 11535.7894
114 -279.595835 0.388E-03 0.841834 0.286E-02 0.021381 0.633E-04 11645.4349
115 -279.595831 0.384E-03 0.841855 0.284E-02 0.021380 0.628E-04 11700.8884
116 -279.595801 0.382E-03 0.841573 0.283E-02 0.021376 0.624E-04 11705.7734
117 -279.595790 0.379E-03 0.841329 0.281E-02 0.021378 0.619E-04 11729.9788
118 -279.595749 0.378E-03 0.841144 0.280E-02 0.021369 0.620E-04 11797.5318
119 -279.595773 0.376E-03 0.841317 0.278E-02 0.021372 0.615E-04 11822.6730
120 -279.595745 0.374E-03 0.841244 0.276E-02 0.021364 0.615E-04 11947.3884
121 -279.595734 0.371E-03 0.841202 0.273E-02 0.021362 0.610E-04 11963.0734
122 -279.595695 0.370E-03 0.841026 0.272E-02 0.021354 0.611E-04 12036.2594
123 -279.595649 0.364E-03 0.840893 0.269E-02 0.021340 0.596E-04 12148.5213
124 -279.595704 0.365E-03 0.841266 0.269E-02 0.021348 0.598E-04 12274.9286
125 -279.595704 0.362E-03 0.841160 0.267E-02 0.021351 0.594E-04 12387.9687
126 -279.595746 0.362E-03 0.841451 0.267E-02 0.021358 0.592E-04 12493.1357
127 -279.595754 0.359E-03 0.841402 0.265E-02 0.021362 0.589E-04 12524.8608
128 -279.595722 0.358E-03 0.841161 0.264E-02 0.021357 0.586E-04 12639.8652
129 -279.595772 0.358E-03 0.841436 0.263E-02 0.021367 0.589E-04 12662.2293
130 -279.595768 0.356E-03 0.841386 0.261E-02 0.021367 0.585E-04 12671.5567
131 -279.595732 0.355E-03 0.841176 0.260E-02 0.021361 0.584E-04 12743.7880
132 -279.595760 0.353E-03 0.841329 0.259E-02 0.021366 0.581E-04 12780.2794
133 -279.595759 0.350E-03 0.841257 0.257E-02 0.021367 0.577E-04 12808.4436
134 -279.595723 0.350E-03 0.841036 0.256E-02 0.021361 0.575E-04 12890.4082
135 -279.595724 0.347E-03 0.841176 0.254E-02 0.021358 0.572E-04 12929.8971
136 -279.595709 0.345E-03 0.841017 0.253E-02 0.021357 0.568E-04 13004.7952
137 -279.595685 0.343E-03 0.840823 0.252E-02 0.021354 0.565E-04 13117.7593
138 -279.595681 0.341E-03 0.840758 0.250E-02 0.021354 0.561E-04 13217.1945
139 -279.595727 0.341E-03 0.841038 0.250E-02 0.021362 0.562E-04 13263.8909
140 -279.595736 0.335E-03 0.841169 0.245E-02 0.021360 0.554E-04 13282.5823
141 -279.595734 0.333E-03 0.841050 0.243E-02 0.021362 0.551E-04 13342.8700
142 -279.595767 0.332E-03 0.841303 0.243E-02 0.021366 0.548E-04 13426.6174
143 -279.595726 0.332E-03 0.841041 0.243E-02 0.021359 0.550E-04 13520.6858
144 -279.595717 0.330E-03 0.841025 0.241E-02 0.021357 0.546E-04 13565.2486
145 -279.595745 0.329E-03 0.841241 0.240E-02 0.021361 0.544E-04 13590.7796
146 -279.595766 0.327E-03 0.841310 0.239E-02 0.021366 0.542E-04 13655.9975
147 -279.595794 0.326E-03 0.841518 0.238E-02 0.021370 0.540E-04 13766.4664
148 -279.595826 0.326E-03 0.841785 0.238E-02 0.021373 0.537E-04 13811.9493
149 -279.595807 0.324E-03 0.841635 0.237E-02 0.021370 0.534E-04 13890.7763
150 -279.595779 0.323E-03 0.841402 0.236E-02 0.021367 0.532E-04 13911.7885
151 -279.595747 0.322E-03 0.841173 0.236E-02 0.021362 0.530E-04 13969.1019
152 -279.595715 0.322E-03 0.841003 0.235E-02 0.021356 0.530E-04 14067.0560
153 -279.595738 0.321E-03 0.841208 0.234E-02 0.021359 0.527E-04 14165.0749
154 -279.595747 0.319E-03 0.841287 0.233E-02 0.021360 0.524E-04 14278.1577
155 -279.595756 0.316E-03 0.841421 0.231E-02 0.021360 0.520E-04 14381.9264
156 -279.595775 0.314E-03 0.841462 0.230E-02 0.021365 0.519E-04 14423.9851
157 -279.595775 0.312E-03 0.841578 0.229E-02 0.021363 0.516E-04 14474.0350
158 -279.595848 0.319E-03 0.841972 0.231E-02 0.021377 0.533E-04 14504.3429
159 -279.595842 0.317E-03 0.841936 0.229E-02 0.021376 0.529E-04 14578.2954
160 -279.595854 0.315E-03 0.841936 0.228E-02 0.021380 0.527E-04 14635.5094
161 -279.595859 0.313E-03 0.841949 0.226E-02 0.021380 0.524E-04 14661.2403
162 -279.595872 0.312E-03 0.842140 0.226E-02 0.021380 0.521E-04 14686.6673
163 -279.595912 0.312E-03 0.842614 0.229E-02 0.021382 0.518E-04 14787.4251
164 -279.595921 0.311E-03 0.842720 0.228E-02 0.021383 0.515E-04 14794.0378
165 -279.595949 0.310E-03 0.842915 0.228E-02 0.021387 0.514E-04 14882.7906
166 -279.595939 0.308E-03 0.842832 0.226E-02 0.021386 0.511E-04 14896.9984
167 -279.595931 0.306E-03 0.842767 0.225E-02 0.021385 0.508E-04 14927.9562
168 -279.595924 0.305E-03 0.842727 0.224E-02 0.021383 0.505E-04 14968.7278
169 -279.595936 0.303E-03 0.842722 0.223E-02 0.021387 0.503E-04 15049.4341
170 -279.595933 0.303E-03 0.842934 0.223E-02 0.021379 0.501E-04 15148.2559
171 -279.595928 0.301E-03 0.842929 0.221E-02 0.021378 0.498E-04 15223.1950
172 -279.595911 0.300E-03 0.842749 0.221E-02 0.021377 0.495E-04 15332.4155
173 -279.595891 0.299E-03 0.842582 0.220E-02 0.021374 0.493E-04 15352.2109
174 -279.595891 0.297E-03 0.842552 0.219E-02 0.021375 0.490E-04 15423.6257
175 -279.595898 0.295E-03 0.842699 0.218E-02 0.021374 0.487E-04 15507.9460
176 -279.595926 0.295E-03 0.842986 0.219E-02 0.021377 0.485E-04 15546.3889
177 -279.595945 0.294E-03 0.843129 0.218E-02 0.021380 0.483E-04 15598.4833
178 -279.595928 0.293E-03 0.843019 0.217E-02 0.021377 0.481E-04 15613.5057
179 -279.595917 0.291E-03 0.842993 0.216E-02 0.021375 0.479E-04 15642.7659
180 -279.595908 0.290E-03 0.843039 0.215E-02 0.021371 0.478E-04 15670.1885
181 -279.595877 0.290E-03 0.842831 0.214E-02 0.021367 0.477E-04 15763.9722
182 -279.595879 0.288E-03 0.842806 0.213E-02 0.021368 0.475E-04 15849.2517
183 -279.595938 0.293E-03 0.843260 0.217E-02 0.021376 0.479E-04 15869.7496
184 -279.595933 0.291E-03 0.843181 0.216E-02 0.021376 0.476E-04 15886.0842
185 -279.595946 0.290E-03 0.843214 0.215E-02 0.021379 0.474E-04 15908.7800
186 -279.595925 0.289E-03 0.843079 0.215E-02 0.021376 0.468E-04 15964.6937
187 -279.595930 0.288E-03 0.843151 0.214E-02 0.021375 0.465E-04 16000.5573
188 -279.595947 0.287E-03 0.843266 0.213E-02 0.021379 0.464E-04 16045.3830
189 -279.595943 0.285E-03 0.843264 0.212E-02 0.021377 0.462E-04 16084.0522
190 -279.595964 0.285E-03 0.843497 0.212E-02 0.021379 0.460E-04 16162.0119
191 -279.595944 0.284E-03 0.843402 0.211E-02 0.021374 0.459E-04 16206.0573
192 -279.595968 0.283E-03 0.843675 0.212E-02 0.021376 0.457E-04 16260.4014
193 -279.595969 0.282E-03 0.843621 0.211E-02 0.021378 0.455E-04 16306.8044
194 -279.595968 0.281E-03 0.843559 0.210E-02 0.021378 0.453E-04 16395.8939
195 -279.595991 0.280E-03 0.843754 0.210E-02 0.021381 0.451E-04 16423.2180
196 -279.595950 0.282E-03 0.843501 0.210E-02 0.021374 0.454E-04 16448.0998
197 -279.595918 0.282E-03 0.843220 0.211E-02 0.021370 0.453E-04 16493.5036
198 -279.595900 0.281E-03 0.843122 0.210E-02 0.021367 0.452E-04 16563.5619
199 -279.595847 0.278E-03 0.842665 0.208E-02 0.021361 0.447E-04 16571.9658
200 -279.595835 0.277E-03 0.842533 0.207E-02 0.021361 0.445E-04 16582.4112
201 -279.595839 0.275E-03 0.842530 0.206E-02 0.021362 0.442E-04 16623.3897
202 -279.595834 0.274E-03 0.842574 0.205E-02 0.021359 0.441E-04 16650.4321
203 -279.595803 0.275E-03 0.842326 0.206E-02 0.021355 0.441E-04 16713.0454
204 -279.595764 0.276E-03 0.842049 0.207E-02 0.021349 0.442E-04 16730.7472
205 -279.595749 0.275E-03 0.842001 0.206E-02 0.021346 0.442E-04 16753.4155
206 -279.595745 0.274E-03 0.841948 0.205E-02 0.021345 0.440E-04 16774.3247
207 -279.595766 0.273E-03 0.842184 0.205E-02 0.021346 0.438E-04 16859.0228
208 -279.595765 0.272E-03 0.842123 0.204E-02 0.021347 0.436E-04 16899.7104
209 -279.595766 0.270E-03 0.842049 0.203E-02 0.021349 0.434E-04 16910.9873
210 -279.595743 0.270E-03 0.841886 0.203E-02 0.021346 0.433E-04 16939.4214
211 -279.595733 0.269E-03 0.841836 0.202E-02 0.021343 0.432E-04 16953.2096
212 -279.595705 0.269E-03 0.841641 0.202E-02 0.021339 0.432E-04 16982.4142
213 -279.595716 0.268E-03 0.841717 0.201E-02 0.021341 0.430E-04 17028.3299
214 -279.595752 0.269E-03 0.841962 0.202E-02 0.021347 0.432E-04 17064.3211
215 -279.595783 0.270E-03 0.842099 0.201E-02 0.021353 0.435E-04 17131.9129
216 -279.595778 0.269E-03 0.842048 0.200E-02 0.021353 0.433E-04 17182.1737
217 -279.595801 0.268E-03 0.842118 0.200E-02 0.021359 0.435E-04 17215.9557
218 -279.595798 0.267E-03 0.842075 0.199E-02 0.021360 0.433E-04 17283.1193
219 -279.595796 0.266E-03 0.842023 0.198E-02 0.021360 0.431E-04 17301.4212
220 -279.595813 0.265E-03 0.842104 0.197E-02 0.021364 0.431E-04 17328.7240
221 -279.595825 0.264E-03 0.842222 0.197E-02 0.021365 0.429E-04 17385.2617
222 -279.595810 0.264E-03 0.842028 0.197E-02 0.021364 0.427E-04 17409.7904
223 -279.595820 0.262E-03 0.842201 0.195E-02 0.021362 0.426E-04 17433.4586
224 -279.595832 0.261E-03 0.842290 0.195E-02 0.021364 0.424E-04 17483.1012
225 -279.595819 0.260E-03 0.842225 0.194E-02 0.021362 0.423E-04 17491.1576
226 -279.595807 0.260E-03 0.842081 0.194E-02 0.021361 0.421E-04 17537.6214
227 -279.595793 0.259E-03 0.842000 0.193E-02 0.021359 0.420E-04 17575.4392
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
2.135851231495458E-002
-------
.. >>>>> [ RES MEM : 6.762657 GB ] [ VIRT MEM : 18.431480 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26794.739073 s ] [ CPU TIME: 3395182.220949 s ] <<<<< ..
* Number of generators 5242854
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 6.763569 GB ] [ VIRT MEM : 18.431480 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26794.853984 s ] [ CPU TIME: 3395182.335705 s ] <<<<< ..
* Number of selectors 5242854
* pt2_n_tasks_max 525
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8549308482409386
Summary at N_det = 5242880
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -279.46603393
# PT2 -0.12975932 0.00025882
# rPT2 -0.12704581 0.00025340
#
# E+PT2 -279.59579325 0.00025882
# E+rPT2 -279.59307974 0.00025340
# ============ =============================
N_det = 5242880
N_states = 1
* State 1
< S^2 > = 4.038588294789951E-003
E = -279.466033926356
Variance = 0.841999693333814 +/- 1.928517049981382E-003
PT norm = 0.146145517601309 +/- 1.438005835726299E-004
PT2 = -0.129759319962978 +/- 2.588154212689761E-004
rPT2 = -0.127045810455794 +/- 2.534031078689102E-004
E+PT2 = -279.595793246319 +/- 2.588154212689761E-004
E+rPT2 = -279.593079736811 +/- 2.534031078689102E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.107726414916
Ven = -1076.27748666870
Vee = 305.677042853193
Vecp = 0.000000000000000E+000
T = 279.026683474238
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1332 -279.63549646
-0.1389 -279.64267910
-0.1448 -279.65625155
-0.1629 -279.64369690
-0.2051 -279.62871069
-0.2637 -279.62377667
-0.3292 -279.62194403
=========== ===================
* Number of unique alpha determinants 549969
* Number of unique beta determinants 550030
.. >>>>> [ RES MEM : 7.668018 GB ] [ VIRT MEM : 20.408089 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26932.381340 s ] [ CPU TIME: 3410958.429786 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 10485760
* Number of threads for diagonalization 128
* Memory(Gb) 17.57471474632621
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -279.4660339263 0.004039 0.174E-02
1 -279.4743880994 0.004547 0.128E-03
2 -279.4745588558 0.004568 0.154E-04
3 -279.4746124439 0.004689 0.441E-05
4 -279.4746249183 0.004727 0.696E-06
5 -279.4746268599 0.004729 0.133E-06
6 -279.4746272337 0.004730 0.251E-07
7 -279.4746273090 0.004733 0.456E-08
8 -279.4746273217 0.004735 0.810E-09
9 -279.4746273239 0.004736 0.124E-09
10 -279.4746273243 0.004737 0.199E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 18.545742 GB ] [ VIRT MEM : 34.415909 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28262.516065 s ] [ CPU TIME: 3564443.826275 s ] <<<<< ..
.. >>>>> [ RES MEM : 7.530060 GB ] [ VIRT MEM : 20.236202 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28263.575321 s ] [ CPU TIME: 3564452.805205 s ] <<<<< ..
* Energy of state 1 -279.4746273242714
* S^2 of state 1 0.4736584886523058E-02
* Saved determinants 10485760
.. >>>>> [ RES MEM : 7.519566 GB ] [ VIRT MEM : 20.236202 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28318.461483 s ] [ CPU TIME: 3565003.547851 s ] <<<<< ..
* Number of generators 10485713
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 6.764141 GB ] [ VIRT MEM : 18.552719 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28321.864221 s ] [ CPU TIME: 3565221.890050 s ] <<<<< ..
* Number of selectors 10485713
* pt2_n_tasks_max 870
* PT2 Energy denominator -279.4746273242714
.. >>>>> [ RES MEM : 7.577126 GB ] [ VIRT MEM : 19.367172 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28325.917530 s ] [ CPU TIME: 3565647.219158 s ] <<<<< ..
* Number of generators 10485713
* Number of comb teeth 100
.. >>>>> [ RES MEM : 7.577126 GB ] [ VIRT MEM : 19.367172 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28326.191602 s ] [ CPU TIME: 3565647.493083 s ] <<<<< ..
* Number of selectors 10485713
* pt2_n_tasks_max 870
* Number of tasks 13992531
* Number of fragmented tasks 69317
* Number of threads for PT2 128
* Memory (Gb) 51.60415717776865
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -279.598934 0.971E-03 0.828937 0.170E-01 0.019930 0.931E-04 484.4251
4 -279.597011 0.220E-02 0.815387 0.187E-01 0.019656 0.307E-03 553.4764
5 -279.596455 0.173E-02 0.808125 0.159E-01 0.019647 0.228E-03 612.9693
6 -279.595836 0.154E-02 0.802348 0.142E-01 0.019575 0.198E-03 670.6595
7 -279.595494 0.134E-02 0.802199 0.119E-01 0.019465 0.202E-03 732.1753
8 -279.595776 0.119E-02 0.800952 0.103E-01 0.019568 0.204E-03 785.8483
9 -279.596672 0.140E-02 0.806324 0.106E-01 0.019723 0.243E-03 847.4513
10 -279.596885 0.127E-02 0.807995 0.964E-02 0.019744 0.217E-03 880.9531
11 -279.597394 0.126E-02 0.814362 0.109E-01 0.019771 0.198E-03 916.7883
12 -279.597443 0.114E-02 0.815112 0.993E-02 0.019763 0.180E-03 955.0854
13 -279.597313 0.106E-02 0.815348 0.912E-02 0.019726 0.170E-03 1005.7859
14 -279.597510 0.999E-03 0.816114 0.847E-02 0.019767 0.162E-03 1050.2844
15 -279.597344 0.944E-03 0.814366 0.807E-02 0.019757 0.152E-03 1094.0506
16 -279.597264 0.886E-03 0.813448 0.760E-02 0.019752 0.142E-03 1108.8221
17 -279.597549 0.880E-03 0.815493 0.743E-02 0.019792 0.139E-03 1149.5129
18 -279.597443 0.836E-03 0.813696 0.723E-02 0.019802 0.132E-03 1184.9798
19 -279.597532 0.795E-03 0.813759 0.683E-02 0.019821 0.126E-03 1234.8494
20 -279.597524 0.754E-03 0.813911 0.648E-02 0.019820 0.119E-03 1297.7076
21 -279.597242 0.771E-03 0.811424 0.665E-02 0.019794 0.117E-03 1309.5999
22 -279.597015 0.764E-03 0.809431 0.659E-02 0.019768 0.115E-03 1342.0839
23 -279.597245 0.765E-03 0.810626 0.641E-02 0.019809 0.118E-03 1371.7501
24 -279.597093 0.748E-03 0.808799 0.640E-02 0.019804 0.113E-03 1416.0828
25 -279.597172 0.722E-03 0.808852 0.614E-02 0.019830 0.111E-03 1452.8589
26 -279.597139 0.694E-03 0.809166 0.591E-02 0.019807 0.109E-03 1467.1326
27 -279.597104 0.669E-03 0.809017 0.568E-02 0.019799 0.105E-03 1529.8736
28 -279.597515 0.762E-03 0.811905 0.614E-02 0.019860 0.119E-03 1576.8782
29 -279.597634 0.745E-03 0.811960 0.592E-02 0.019892 0.119E-03 1609.2528
30 -279.597934 0.780E-03 0.813171 0.585E-02 0.019957 0.133E-03 1661.9293
31 -279.597760 0.774E-03 0.811262 0.597E-02 0.019947 0.129E-03 1700.7133
32 -279.597916 0.766E-03 0.811852 0.581E-02 0.019984 0.130E-03 1739.7889
33 -279.598200 0.796E-03 0.813518 0.588E-02 0.020031 0.135E-03 1755.8040
34 -279.598417 0.803E-03 0.815375 0.597E-02 0.020054 0.134E-03 1814.9347
35 -279.598701 0.830E-03 0.817890 0.632E-02 0.020085 0.134E-03 1839.8306
36 -279.598634 0.810E-03 0.818023 0.614E-02 0.020060 0.132E-03 1869.1875
37 -279.598694 0.790E-03 0.818433 0.599E-02 0.020066 0.129E-03 1878.3745
38 -279.598612 0.773E-03 0.818072 0.584E-02 0.020047 0.127E-03 1903.9268
39 -279.598797 0.775E-03 0.819566 0.588E-02 0.020071 0.126E-03 1924.9162
40 -279.598659 0.768E-03 0.818758 0.579E-02 0.020045 0.125E-03 1958.8684
41 -279.598507 0.764E-03 0.818099 0.568E-02 0.020010 0.127E-03 2006.5363
42 -279.598597 0.750E-03 0.818819 0.558E-02 0.020019 0.123E-03 2049.3771
43 -279.598501 0.738E-03 0.818194 0.548E-02 0.020004 0.121E-03 2120.1835
45 -279.598348 0.720E-03 0.817319 0.529E-02 0.019972 0.120E-03 2152.2708
46 -279.598326 0.704E-03 0.816980 0.519E-02 0.019972 0.117E-03 2162.3403
47 -279.598326 0.694E-03 0.817094 0.507E-02 0.019973 0.115E-03 2201.9755
48 -279.598262 0.682E-03 0.816186 0.505E-02 0.019974 0.113E-03 2229.3532
49 -279.598087 0.691E-03 0.814633 0.518E-02 0.019953 0.113E-03 2238.3070
50 -279.598072 0.677E-03 0.814498 0.508E-02 0.019954 0.110E-03 2283.6632
51 -279.597950 0.675E-03 0.813519 0.508E-02 0.019938 0.109E-03 2305.4169
52 -279.598170 0.697E-03 0.814983 0.519E-02 0.019974 0.113E-03 2341.9419
53 -279.598121 0.686E-03 0.814393 0.513E-02 0.019972 0.111E-03 2349.0418
54 -279.598055 0.676E-03 0.814311 0.503E-02 0.019953 0.110E-03 2383.8746
55 -279.598088 0.664E-03 0.814482 0.494E-02 0.019958 0.108E-03 2411.6787
56 -279.598174 0.656E-03 0.815018 0.487E-02 0.019975 0.107E-03 2418.1986
58 -279.598216 0.634E-03 0.815643 0.478E-02 0.019974 0.104E-03 2462.5035
60 -279.598165 0.618E-03 0.815214 0.463E-02 0.019967 0.103E-03 2485.2699
61 -279.598305 0.624E-03 0.816188 0.466E-02 0.019991 0.104E-03 2496.9152
62 -279.598265 0.615E-03 0.815831 0.460E-02 0.019987 0.102E-03 2531.0331
63 -279.598352 0.611E-03 0.816144 0.454E-02 0.020007 0.103E-03 2567.0044
64 -279.598344 0.602E-03 0.816188 0.446E-02 0.020004 0.101E-03 2577.0836
65 -279.598272 0.597E-03 0.815787 0.441E-02 0.019991 0.100E-03 2584.2323
67 -279.598300 0.579E-03 0.815572 0.433E-02 0.020005 0.976E-04 2609.4980
68 -279.598302 0.570E-03 0.815363 0.427E-02 0.020010 0.963E-04 2628.1384
69 -279.598307 0.562E-03 0.815333 0.420E-02 0.020013 0.949E-04 2658.0836
70 -279.598363 0.556E-03 0.815702 0.416E-02 0.020022 0.940E-04 2687.8927
71 -279.598372 0.549E-03 0.816098 0.412E-02 0.020017 0.928E-04 2711.8829
72 -279.598407 0.542E-03 0.816720 0.411E-02 0.020013 0.916E-04 2715.4584
73 -279.598452 0.536E-03 0.816976 0.406E-02 0.020021 0.907E-04 2721.5535
74 -279.598351 0.539E-03 0.816503 0.403E-02 0.020000 0.921E-04 2767.0861
75 -279.598426 0.537E-03 0.817041 0.402E-02 0.020013 0.917E-04 2778.4748
76 -279.598315 0.541E-03 0.816243 0.404E-02 0.019996 0.920E-04 2803.0011
77 -279.598327 0.534E-03 0.816437 0.399E-02 0.019995 0.908E-04 2842.3422
78 -279.598206 0.527E-03 0.815468 0.402E-02 0.019979 0.878E-04 2863.0554
79 -279.598212 0.520E-03 0.815260 0.397E-02 0.019985 0.869E-04 2899.0144
80 -279.598164 0.516E-03 0.814870 0.394E-02 0.019977 0.861E-04 2919.7691
82 -279.598109 0.505E-03 0.814716 0.385E-02 0.019964 0.846E-04 2956.1948
83 -279.598084 0.499E-03 0.814564 0.380E-02 0.019959 0.837E-04 2960.5548
84 -279.598080 0.493E-03 0.814553 0.376E-02 0.019959 0.827E-04 2994.2306
85 -279.598038 0.489E-03 0.814306 0.372E-02 0.019950 0.821E-04 3015.3562
86 -279.597969 0.488E-03 0.813814 0.371E-02 0.019940 0.818E-04 3042.0267
87 -279.597987 0.483E-03 0.813753 0.367E-02 0.019948 0.812E-04 3077.0884
89 -279.597909 0.479E-03 0.813035 0.366E-02 0.019939 0.798E-04 3108.5873
90 -279.597868 0.475E-03 0.812649 0.364E-02 0.019935 0.791E-04 3110.0882
91 -279.597866 0.469E-03 0.812954 0.358E-02 0.019927 0.781E-04 3147.1207
92 -279.597879 0.464E-03 0.813026 0.354E-02 0.019929 0.773E-04 3167.5520
93 -279.597915 0.460E-03 0.813184 0.351E-02 0.019936 0.768E-04 3185.7437
94 -279.597902 0.455E-03 0.813036 0.347E-02 0.019935 0.760E-04 3191.3928
95 -279.597833 0.456E-03 0.812396 0.349E-02 0.019929 0.755E-04 3202.4632
96 -279.597809 0.452E-03 0.812267 0.346E-02 0.019925 0.748E-04 3242.9111
97 -279.597862 0.450E-03 0.812495 0.343E-02 0.019937 0.749E-04 3257.4141
98 -279.597899 0.447E-03 0.812869 0.342E-02 0.019939 0.741E-04 3267.5937
99 -279.597952 0.446E-03 0.813273 0.341E-02 0.019947 0.739E-04 3274.2333
100 -279.597873 0.448E-03 0.812552 0.345E-02 0.019939 0.736E-04 3289.8527
101 -279.597862 0.444E-03 0.812553 0.341E-02 0.019938 0.729E-04 3298.9289
102 -279.597806 0.443E-03 0.812225 0.340E-02 0.019926 0.730E-04 3309.0622
103 -279.597798 0.439E-03 0.812342 0.337E-02 0.019922 0.724E-04 3324.3685
104 -279.597777 0.435E-03 0.812262 0.333E-02 0.019917 0.719E-04 3366.4461
105 -279.597918 0.453E-03 0.813343 0.348E-02 0.019936 0.739E-04 3385.4507
106 -279.598020 0.451E-03 0.813698 0.341E-02 0.019963 0.750E-04 3391.4211
107 -279.597951 0.452E-03 0.813172 0.342E-02 0.019953 0.750E-04 3404.0261
109 -279.597872 0.451E-03 0.812600 0.341E-02 0.019942 0.746E-04 3438.4598
110 -279.597970 0.458E-03 0.813467 0.349E-02 0.019953 0.747E-04 3441.5047
111 -279.597929 0.455E-03 0.813210 0.347E-02 0.019945 0.744E-04 3462.4262
112 -279.597901 0.452E-03 0.813032 0.344E-02 0.019940 0.739E-04 3480.0021
113 -279.597860 0.450E-03 0.812650 0.343E-02 0.019935 0.734E-04 3506.0141
114 -279.597887 0.447E-03 0.812907 0.341E-02 0.019938 0.729E-04 3528.3875
115 -279.597908 0.444E-03 0.813130 0.339E-02 0.019939 0.722E-04 3545.2594
116 -279.597837 0.445E-03 0.812624 0.340E-02 0.019928 0.725E-04 3561.9720
117 -279.597887 0.444E-03 0.812910 0.338E-02 0.019937 0.725E-04 3564.5104
118 -279.597883 0.441E-03 0.813086 0.335E-02 0.019933 0.721E-04 3574.7953
119 -279.597837 0.439E-03 0.812738 0.334E-02 0.019926 0.717E-04 3589.0438
120 -279.597785 0.439E-03 0.812351 0.334E-02 0.019918 0.716E-04 3610.8994
121 -279.597796 0.435E-03 0.812311 0.331E-02 0.019922 0.711E-04 3630.3608
122 -279.597808 0.432E-03 0.812529 0.329E-02 0.019921 0.705E-04 3646.8342
123 -279.597674 0.430E-03 0.811669 0.330E-02 0.019899 0.689E-04 3678.2214
124 -279.597619 0.430E-03 0.811294 0.330E-02 0.019891 0.688E-04 3718.4321
125 -279.597556 0.431E-03 0.810692 0.332E-02 0.019885 0.686E-04 3734.5756
126 -279.597567 0.428E-03 0.810823 0.330E-02 0.019884 0.680E-04 3768.2822
127 -279.597580 0.425E-03 0.810991 0.328E-02 0.019884 0.675E-04 3788.4832
128 -279.597618 0.423E-03 0.811334 0.327E-02 0.019887 0.671E-04 3810.1493
129 -279.597600 0.420E-03 0.811163 0.325E-02 0.019886 0.665E-04 3826.3100
131 -279.597668 0.417E-03 0.811612 0.322E-02 0.019898 0.666E-04 3845.7772
132 -279.597660 0.414E-03 0.811515 0.319E-02 0.019898 0.661E-04 3855.3648
133 -279.597674 0.411E-03 0.811541 0.317E-02 0.019901 0.657E-04 3857.9723
134 -279.597652 0.409E-03 0.811375 0.315E-02 0.019898 0.653E-04 3877.6537
135 -279.597710 0.410E-03 0.811738 0.315E-02 0.019907 0.655E-04 3902.2882
136 -279.597637 0.414E-03 0.811157 0.318E-02 0.019897 0.659E-04 3910.0491
137 -279.597674 0.415E-03 0.811416 0.317E-02 0.019903 0.661E-04 3942.9960
138 -279.597686 0.412E-03 0.811511 0.315E-02 0.019905 0.656E-04 3973.3401
139 -279.597683 0.409E-03 0.811411 0.312E-02 0.019906 0.652E-04 3975.6353
140 -279.597723 0.408E-03 0.811594 0.311E-02 0.019915 0.652E-04 3994.9373
142 -279.597813 0.413E-03 0.812200 0.314E-02 0.019929 0.659E-04 4024.2573
143 -279.597810 0.410E-03 0.812202 0.311E-02 0.019928 0.655E-04 4052.6688
144 -279.597789 0.408E-03 0.812093 0.309E-02 0.019924 0.651E-04 4059.8418
145 -279.597763 0.406E-03 0.811822 0.308E-02 0.019923 0.647E-04 4065.1091
146 -279.597733 0.404E-03 0.811538 0.308E-02 0.019919 0.644E-04 4086.9017
147 -279.597758 0.402E-03 0.811771 0.306E-02 0.019922 0.640E-04 4136.9081
149 -279.597746 0.397E-03 0.811674 0.303E-02 0.019921 0.632E-04 4170.5088
152 -279.597793 0.391E-03 0.812041 0.298E-02 0.019927 0.623E-04 4203.0936
153 -279.597743 0.392E-03 0.811630 0.299E-02 0.019921 0.622E-04 4248.9761
154 -279.597740 0.390E-03 0.811478 0.298E-02 0.019924 0.619E-04 4255.1535
155 -279.597711 0.388E-03 0.811240 0.297E-02 0.019920 0.616E-04 4282.9600
156 -279.597664 0.386E-03 0.811005 0.295E-02 0.019911 0.612E-04 4292.7507
157 -279.597651 0.383E-03 0.810918 0.293E-02 0.019908 0.609E-04 4314.7842
158 -279.597651 0.381E-03 0.810909 0.291E-02 0.019908 0.605E-04 4318.0964
159 -279.597643 0.379E-03 0.810791 0.289E-02 0.019908 0.601E-04 4350.3709
160 -279.597637 0.376E-03 0.810786 0.288E-02 0.019906 0.598E-04 4376.4205
162 -279.597619 0.377E-03 0.810668 0.287E-02 0.019903 0.598E-04 4381.3425
163 -279.597677 0.379E-03 0.810951 0.286E-02 0.019915 0.605E-04 4412.6746
164 -279.597731 0.380E-03 0.811199 0.286E-02 0.019926 0.612E-04 4428.1597
165 -279.597713 0.379E-03 0.811191 0.284E-02 0.019921 0.611E-04 4435.0502
166 -279.597725 0.376E-03 0.811180 0.282E-02 0.019924 0.608E-04 4439.8316
167 -279.597717 0.374E-03 0.811143 0.280E-02 0.019922 0.604E-04 4482.3539
169 -279.597699 0.370E-03 0.810994 0.277E-02 0.019920 0.599E-04 4490.9965
170 -279.597702 0.368E-03 0.810994 0.276E-02 0.019921 0.596E-04 4513.9975
171 -279.597665 0.368E-03 0.810690 0.276E-02 0.019916 0.594E-04 4537.8147
172 -279.597703 0.368E-03 0.810809 0.274E-02 0.019926 0.598E-04 4568.7939
173 -279.597706 0.367E-03 0.811001 0.273E-02 0.019921 0.593E-04 4586.4143
174 -279.597706 0.364E-03 0.811071 0.272E-02 0.019919 0.590E-04 4591.9628
175 -279.597722 0.363E-03 0.811276 0.271E-02 0.019919 0.587E-04 4624.0103
176 -279.597761 0.363E-03 0.811641 0.272E-02 0.019922 0.584E-04 4635.7785
177 -279.597760 0.361E-03 0.811646 0.270E-02 0.019922 0.581E-04 4657.0024
178 -279.597727 0.360E-03 0.811354 0.270E-02 0.019918 0.579E-04 4661.0997
179 -279.597724 0.358E-03 0.811261 0.269E-02 0.019919 0.576E-04 4668.5596
180 -279.597739 0.356E-03 0.811370 0.268E-02 0.019921 0.573E-04 4675.6960
181 -279.597735 0.355E-03 0.811241 0.267E-02 0.019923 0.570E-04 4715.5984
182 -279.597724 0.353E-03 0.811193 0.265E-02 0.019920 0.567E-04 4729.6288
183 -279.597729 0.351E-03 0.811124 0.264E-02 0.019923 0.565E-04 4746.9208
185 -279.597693 0.349E-03 0.810804 0.264E-02 0.019920 0.560E-04 4752.3165
186 -279.597683 0.348E-03 0.810663 0.263E-02 0.019920 0.557E-04 4787.6845
188 -279.597635 0.347E-03 0.810390 0.261E-02 0.019913 0.555E-04 4795.6830
189 -279.597642 0.345E-03 0.810517 0.260E-02 0.019912 0.552E-04 4802.1984
190 -279.597645 0.343E-03 0.810588 0.259E-02 0.019912 0.549E-04 4828.1451
191 -279.597644 0.341E-03 0.810624 0.257E-02 0.019911 0.547E-04 4852.5462
192 -279.597666 0.340E-03 0.810847 0.257E-02 0.019911 0.543E-04 4861.9254
193 -279.597677 0.339E-03 0.811003 0.256E-02 0.019912 0.540E-04 4871.7336
194 -279.597646 0.338E-03 0.810817 0.256E-02 0.019906 0.540E-04 4893.6119
195 -279.597693 0.340E-03 0.811148 0.256E-02 0.019914 0.543E-04 4908.7783
196 -279.597717 0.339E-03 0.811241 0.255E-02 0.019919 0.542E-04 4913.6358
197 -279.597714 0.337E-03 0.811276 0.254E-02 0.019918 0.540E-04 4923.7401
198 -279.597716 0.335E-03 0.811301 0.253E-02 0.019918 0.537E-04 4950.4000
199 -279.597718 0.334E-03 0.811398 0.252E-02 0.019917 0.534E-04 4952.0414
200 -279.597720 0.332E-03 0.811483 0.250E-02 0.019916 0.532E-04 4957.8090
201 -279.597717 0.330E-03 0.811426 0.249E-02 0.019916 0.529E-04 4976.4088
202 -279.597695 0.330E-03 0.811254 0.249E-02 0.019913 0.527E-04 4981.1085
203 -279.597730 0.330E-03 0.811420 0.248E-02 0.019920 0.529E-04 5014.1355
205 -279.597698 0.328E-03 0.811217 0.246E-02 0.019914 0.526E-04 5025.2822
206 -279.597733 0.328E-03 0.811392 0.246E-02 0.019921 0.528E-04 5027.2147
207 -279.597731 0.326E-03 0.811428 0.245E-02 0.019919 0.526E-04 5049.5182
208 -279.597723 0.325E-03 0.811429 0.243E-02 0.019916 0.524E-04 5061.8010
210 -279.597723 0.322E-03 0.811371 0.241E-02 0.019918 0.519E-04 5081.9378
211 -279.597742 0.321E-03 0.811469 0.240E-02 0.019921 0.518E-04 5083.3807
212 -279.597760 0.320E-03 0.811580 0.240E-02 0.019924 0.516E-04 5092.0403
213 -279.597766 0.314E-03 0.811782 0.236E-02 0.019920 0.509E-04 5101.8003
214 -279.597734 0.315E-03 0.811484 0.236E-02 0.019918 0.507E-04 5117.3899
215 -279.597744 0.313E-03 0.811510 0.235E-02 0.019920 0.505E-04 5141.6021
216 -279.597759 0.312E-03 0.811593 0.234E-02 0.019922 0.504E-04 5160.6533
217 -279.597755 0.311E-03 0.811520 0.233E-02 0.019923 0.501E-04 5175.4762
218 -279.597757 0.309E-03 0.811623 0.233E-02 0.019921 0.499E-04 5195.1124
221 -279.597735 0.306E-03 0.811553 0.230E-02 0.019915 0.494E-04 5212.5372
222 -279.597711 0.305E-03 0.811423 0.229E-02 0.019911 0.494E-04 5235.1943
223 -279.597723 0.304E-03 0.811453 0.228E-02 0.019914 0.493E-04 5264.7805
226 -279.597726 0.303E-03 0.811611 0.228E-02 0.019912 0.490E-04 5280.8400
227 -279.597741 0.302E-03 0.811790 0.227E-02 0.019913 0.487E-04 5290.3670
228 -279.597745 0.300E-03 0.811855 0.226E-02 0.019912 0.485E-04 5297.5032
229 -279.597761 0.299E-03 0.812008 0.226E-02 0.019914 0.483E-04 5322.3912
230 -279.597764 0.298E-03 0.812102 0.225E-02 0.019913 0.481E-04 5340.1921
231 -279.597762 0.297E-03 0.812180 0.224E-02 0.019910 0.480E-04 5346.3029
232 -279.597668 0.297E-03 0.811452 0.223E-02 0.019898 0.478E-04 5388.2101
234 -279.597685 0.295E-03 0.811611 0.222E-02 0.019899 0.474E-04 5393.4305
235 -279.597713 0.295E-03 0.811860 0.223E-02 0.019902 0.473E-04 5394.4661
236 -279.597732 0.294E-03 0.811921 0.222E-02 0.019907 0.473E-04 5398.8278
237 -279.597712 0.293E-03 0.811787 0.221E-02 0.019904 0.472E-04 5417.1559
239 -279.597734 0.291E-03 0.811948 0.220E-02 0.019907 0.469E-04 5423.3280
240 -279.597716 0.291E-03 0.811794 0.220E-02 0.019905 0.468E-04 5442.3689
242 -279.597702 0.289E-03 0.811766 0.218E-02 0.019902 0.467E-04 5448.7460
243 -279.597732 0.290E-03 0.811873 0.217E-02 0.019908 0.470E-04 5454.2907
244 -279.597751 0.289E-03 0.812027 0.217E-02 0.019911 0.468E-04 5480.0712
245 -279.597768 0.288E-03 0.812142 0.216E-02 0.019913 0.467E-04 5495.1969
248 -279.597796 0.288E-03 0.812454 0.216E-02 0.019915 0.464E-04 5510.9631
249 -279.597771 0.288E-03 0.812204 0.217E-02 0.019913 0.463E-04 5514.6274
250 -279.597770 0.287E-03 0.812193 0.216E-02 0.019912 0.461E-04 5547.7255
251 -279.597775 0.286E-03 0.812211 0.215E-02 0.019913 0.459E-04 5560.3858
252 -279.597796 0.285E-03 0.812233 0.214E-02 0.019919 0.462E-04 5563.0878
253 -279.597825 0.286E-03 0.812505 0.215E-02 0.019923 0.461E-04 5567.0793
254 -279.597860 0.287E-03 0.812720 0.215E-02 0.019928 0.462E-04 5583.6498
255 -279.597867 0.286E-03 0.812749 0.215E-02 0.019930 0.461E-04 5586.5405
256 -279.597874 0.283E-03 0.812826 0.212E-02 0.019930 0.458E-04 5606.9744
258 -279.597852 0.282E-03 0.812657 0.211E-02 0.019927 0.456E-04 5637.2681
259 -279.597900 0.285E-03 0.812914 0.212E-02 0.019936 0.462E-04 5664.6064
260 -279.597895 0.284E-03 0.812954 0.211E-02 0.019933 0.461E-04 5667.0235
262 -279.597906 0.282E-03 0.812950 0.210E-02 0.019936 0.459E-04 5678.4981
263 -279.597909 0.281E-03 0.812985 0.209E-02 0.019936 0.457E-04 5688.7000
264 -279.597919 0.280E-03 0.813006 0.208E-02 0.019939 0.456E-04 5712.7552
265 -279.597904 0.279E-03 0.812912 0.208E-02 0.019937 0.455E-04 5714.6694
266 -279.597893 0.278E-03 0.812903 0.207E-02 0.019934 0.454E-04 5731.4161
267 -279.597919 0.279E-03 0.813000 0.206E-02 0.019940 0.457E-04 5755.3728
269 -279.597907 0.278E-03 0.812962 0.206E-02 0.019938 0.456E-04 5766.1544
270 -279.597908 0.277E-03 0.812979 0.205E-02 0.019937 0.454E-04 5772.0504
271 -279.597904 0.276E-03 0.812957 0.204E-02 0.019936 0.452E-04 5785.8111
272 -279.597894 0.275E-03 0.812857 0.204E-02 0.019935 0.451E-04 5818.1779
273 -279.597868 0.275E-03 0.812737 0.203E-02 0.019930 0.452E-04 5821.6452
275 -279.597877 0.274E-03 0.812831 0.203E-02 0.019931 0.449E-04 5831.8731
276 -279.597915 0.272E-03 0.813106 0.200E-02 0.019936 0.446E-04 5837.3404
277 -279.597898 0.272E-03 0.812945 0.200E-02 0.019934 0.445E-04 5858.4589
279 -279.597883 0.270E-03 0.812899 0.199E-02 0.019930 0.443E-04 5869.4223
280 -279.597843 0.272E-03 0.812561 0.201E-02 0.019925 0.444E-04 5876.5055
281 -279.597839 0.271E-03 0.812631 0.200E-02 0.019923 0.443E-04 5883.9882
282 -279.597858 0.271E-03 0.812768 0.200E-02 0.019926 0.443E-04 5896.3576
283 -279.597863 0.270E-03 0.812825 0.199E-02 0.019927 0.441E-04 5898.9520
284 -279.597883 0.270E-03 0.812904 0.199E-02 0.019931 0.441E-04 5922.5246
286 -279.597908 0.270E-03 0.813127 0.199E-02 0.019933 0.440E-04 5931.5273
287 -279.597928 0.269E-03 0.813167 0.198E-02 0.019938 0.441E-04 5944.7976
288 -279.597912 0.269E-03 0.813057 0.198E-02 0.019936 0.440E-04 5950.4930
289 -279.597881 0.270E-03 0.812829 0.198E-02 0.019932 0.441E-04 5962.7174
290 -279.597875 0.269E-03 0.812824 0.198E-02 0.019930 0.440E-04 5977.1551
291 -279.597890 0.268E-03 0.812907 0.197E-02 0.019932 0.439E-04 5979.7547
292 -279.597884 0.267E-03 0.812844 0.197E-02 0.019932 0.437E-04 6001.2805
293 -279.597895 0.267E-03 0.812878 0.196E-02 0.019934 0.436E-04 6019.5953
294 -279.597903 0.266E-03 0.812848 0.195E-02 0.019937 0.436E-04 6031.0409
295 -279.597894 0.265E-03 0.812850 0.195E-02 0.019935 0.435E-04 6037.0155
296 -279.597889 0.264E-03 0.812846 0.194E-02 0.019934 0.434E-04 6038.2892
297 -279.597881 0.264E-03 0.812766 0.193E-02 0.019933 0.432E-04 6054.2288
298 -279.597866 0.263E-03 0.812648 0.193E-02 0.019931 0.431E-04 6059.5651
299 -279.597869 0.262E-03 0.812716 0.193E-02 0.019931 0.430E-04 6080.6438
300 -279.597873 0.261E-03 0.812689 0.192E-02 0.019932 0.429E-04 6090.9004
302 -279.597883 0.260E-03 0.812763 0.191E-02 0.019934 0.426E-04 6099.0632
303 -279.597862 0.259E-03 0.812600 0.190E-02 0.019931 0.424E-04 6106.5074
304 -279.597872 0.258E-03 0.812695 0.189E-02 0.019932 0.422E-04 6122.0704
305 -279.597868 0.257E-03 0.812684 0.189E-02 0.019931 0.421E-04 6133.1425
306 -279.597861 0.256E-03 0.812603 0.188E-02 0.019931 0.420E-04 6142.2702
307 -279.597834 0.257E-03 0.812436 0.188E-02 0.019926 0.421E-04 6157.1695
308 -279.597830 0.256E-03 0.812422 0.188E-02 0.019925 0.419E-04 6169.6571
309 -279.597819 0.255E-03 0.812336 0.187E-02 0.019924 0.418E-04 6171.6904
310 -279.597817 0.255E-03 0.812358 0.187E-02 0.019923 0.417E-04 6188.9681
311 -279.597807 0.254E-03 0.812296 0.186E-02 0.019921 0.416E-04 6197.6489
312 -279.597785 0.254E-03 0.812132 0.186E-02 0.019918 0.416E-04 6219.8360
313 -279.597791 0.253E-03 0.812184 0.186E-02 0.019919 0.415E-04 6226.0032
314 -279.597818 0.254E-03 0.812345 0.186E-02 0.019923 0.416E-04 6233.4825
315 -279.597837 0.254E-03 0.812499 0.186E-02 0.019926 0.415E-04 6248.5490
316 -279.597821 0.254E-03 0.812367 0.186E-02 0.019924 0.415E-04 6252.2378
317 -279.597821 0.253E-03 0.812334 0.185E-02 0.019924 0.413E-04 6266.7398
318 -279.597835 0.252E-03 0.812470 0.185E-02 0.019926 0.412E-04 6272.5766
319 -279.597826 0.252E-03 0.812368 0.185E-02 0.019925 0.411E-04 6274.3912
320 -279.597828 0.251E-03 0.812420 0.184E-02 0.019925 0.410E-04 6289.2671
321 -279.597832 0.250E-03 0.812473 0.184E-02 0.019925 0.409E-04 6304.1919
322 -279.597824 0.250E-03 0.812419 0.183E-02 0.019924 0.407E-04 6321.0035
323 -279.597820 0.249E-03 0.812409 0.183E-02 0.019923 0.406E-04 6326.3730
325 -279.597813 0.247E-03 0.812340 0.182E-02 0.019922 0.404E-04 6337.2551
327 -279.597796 0.246E-03 0.812156 0.181E-02 0.019921 0.402E-04 6345.1090
328 -279.597798 0.246E-03 0.812185 0.181E-02 0.019921 0.401E-04 6368.9197
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.992064417541828E-002
-------
.. >>>>> [ RES MEM : 11.323566 GB ] [ VIRT MEM : 23.188759 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34740.106874 s ] [ CPU TIME: 4313140.872146 s ] <<<<< ..
* Number of generators 10485713
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 9.047604 GB ] [ VIRT MEM : 20.780773 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34740.703242 s ] [ CPU TIME: 4313141.466931 s ] <<<<< ..
* Number of selectors 10485713
* pt2_n_tasks_max 870
Using 1/c_max^2 weight in selection
# Total weight 1.000000
Summary at N_det = 10485760
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -279.47462732
# PT2 -0.12317051 0.00024553
# rPT2 -0.12076480 0.00024073
#
# E+PT2 -279.59779784 0.00024553
# E+rPT2 -279.59539212 0.00024073
# ============ =============================
N_det = 10485760
N_states = 1
* State 1
< S^2 > = 4.736584886523058E-003
E = -279.474627324271
Variance = 0.812185401587366 +/- 1.806397093338015E-003
PT norm = 0.141140512169321 +/- 1.419766770925383E-004
PT2 = -0.123170511198253 +/- 2.455253980790915E-004
rPT2 = -0.120764798616106 +/- 2.407299033324235E-004
E+PT2 = -279.597797835470 +/- 2.455253980790915E-004
E+rPT2 = -279.595392122888 +/- 2.407299033324235E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.107726414916
Ven = -1076.29258916319
Vee = 305.660186775200
Vecp = 0.000000000000000E+000
T = 279.050048648807
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1270 -279.63985229
-0.1332 -279.63778397
-0.1389 -279.64101438
-0.1448 -279.65009062
-0.1629 -279.64360418
-0.2051 -279.63051272
-0.2637 -279.62522776
=========== ===================
Wall time: 9:39:17
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