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~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Warning:
Two-electron integrals were not saved to disk in a previous run.
If the 4-index transformation takes time, you may consider
killing this job and running
qp_run four_idx_transform triazine
as a single-node job before re-submitting the current job.
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Date: 18/05/2021 02:19:46
===============
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://10.131.12.168:41279
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.012867 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.000291 s ] [ CPU TIME: 0.029245 s ] <<<<< ..
* mo_num 99
MO map initialized: 12253725
.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.016346 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.044226 s ] [ CPU TIME: 0.781888 s ] <<<<< ..
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.016575 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.135743 s ] [ CPU TIME: 12.400011 s ] <<<<< ..
* N_int 2
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.016575 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.138044 s ] [ CPU TIME: 12.694468 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.016575 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.149177 s ] [ CPU TIME: 14.109210 s ] <<<<< ..
AO map initialized : 15487395
Providing the AO integrals
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.016788 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.153425 s ] [ CPU TIME: 14.642810 s ] <<<<< ..
.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.016788 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.154222 s ] [ CPU TIME: 14.744563 s ] <<<<< ..
.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.016788 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.154907 s ] [ CPU TIME: 14.831916 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.016903 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.159821 s ] [ CPU TIME: 15.413213 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.016945 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.163908 s ] [ CPU TIME: 15.911667 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.016972 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.169233 s ] [ CPU TIME: 16.525387 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.016972 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.170545 s ] [ CPU TIME: 16.693192 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.017151 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.174168 s ] [ CPU TIME: 17.145988 s ] <<<<< ..
.. >>>>> [ IO READ: is_periodic ] <<<<< ..
.. >>>>> [ RES MEM : 0.019627 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.268102 s ] [ CPU TIME: 25.148978 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019852 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.274222 s ] [ CPU TIME: 25.929713 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.019882 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.290038 s ] [ CPU TIME: 27.939274 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.019894 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.312182 s ] [ CPU TIME: 30.751790 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.019909 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.329223 s ] [ CPU TIME: 32.917077 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 : 310.853705000000 s
wall time : 2.84206295013428 s ( x 109.376080141122 )
AO -> MO integrals transformation
---------------------------------
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.139820 GB ] [ VIRT MEM : 8.919765 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.992778 s ] [ CPU TIME: 325.005486 s ] <<<<< ..
Read mo_coef
Buffers : 34.05917 MB / core
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 0.904285 GB ] [ VIRT MEM : 11.646103 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.075346 s ] [ CPU TIME: 332.671650 s ] <<<<< ..
.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.904285 GB ] [ VIRT MEM : 11.646103 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.076485 s ] [ CPU TIME: 332.820366 s ] <<<<< ..
38.09524 % in 2.45135402679443 s 102.466354370117 MB
Molecular integrals provided:
Size of MO map 102.724857330322 MB
Number of MO integrals: 6411524
cpu time : 282.789038000000 s
wall time : 2.82939600944519 s ( x 99.9467861889900 )
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 0.416782 GB ] [ VIRT MEM : 9.299171 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.853074 s ] [ CPU TIME: 611.864465 s ] <<<<< ..
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.416782 GB ] [ VIRT MEM : 9.299171 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.866095 s ] [ CPU TIME: 613.518438 s ] <<<<< ..
* mo_label Natural
* Number of determinants 1
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.416782 GB ] [ VIRT MEM : 9.299171 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.916430 s ] [ CPU TIME: 619.911919 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.416782 GB ] [ VIRT MEM : 9.299171 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.917536 s ] [ CPU TIME: 620.052968 s ] <<<<< ..
* Dimension of the psi arrays 100000
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.419792 GB ] [ VIRT MEM : 9.302158 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.921177 s ] [ CPU TIME: 620.517968 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 0.420536 GB ] [ VIRT MEM : 9.302158 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.939137 s ] [ CPU TIME: 622.799776 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 0.420536 GB ] [ VIRT MEM : 9.302158 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.939965 s ] [ CPU TIME: 622.905087 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 1.241203 GB ] [ VIRT MEM : 11.426006 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.148498 s ] [ CPU TIME: 649.414777 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 1.241203 GB ] [ VIRT MEM : 11.426006 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.149392 s ] [ CPU TIME: 649.504989 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.241203 GB ] [ VIRT MEM : 11.426006 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.152037 s ] [ CPU TIME: 649.765091 s ] <<<<< ..
.. >>>>> [ IO READ: restore_symm ] <<<<< ..
.. >>>>> [ RES MEM : 1.248158 GB ] [ VIRT MEM : 11.486115 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.251733 s ] [ CPU TIME: 662.290215 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.248295 GB ] [ VIRT MEM : 11.486115 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.331332 s ] [ CPU TIME: 672.457165 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.248295 GB ] [ VIRT MEM : 11.486115 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.332074 s ] [ CPU TIME: 672.552069 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 1.249584 GB ] [ VIRT MEM : 11.486115 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.404080 s ] [ CPU TIME: 681.750917 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 1.249584 GB ] [ VIRT MEM : 11.501755 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.407118 s ] [ CPU TIME: 682.137476 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.249584 GB ] [ VIRT MEM : 11.501755 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.407361 s ] [ CPU TIME: 682.169775 s ] <<<<< ..
* Nuclear repulsion energy 212.1077264149157
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 1.249584 GB ] [ VIRT MEM : 11.501755 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.408358 s ] [ CPU TIME: 682.295590 s ] <<<<< ..
.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< ..
.. >>>>> [ RES MEM : 1.255337 GB ] [ VIRT MEM : 11.501755 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.438695 s ] [ CPU TIME: 686.151271 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.255543 GB ] [ VIRT MEM : 11.501888 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.755442 s ] [ CPU TIME: 724.347985 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.255543 GB ] [ VIRT MEM : 11.501888 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.756784 s ] [ CPU TIME: 724.473985 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 1.255543 GB ] [ VIRT MEM : 11.501888 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.757547 s ] [ CPU TIME: 724.573556 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.255543 GB ] [ VIRT MEM : 11.501888 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.758478 s ] [ CPU TIME: 724.691669 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.255543 GB ] [ VIRT MEM : 11.501888 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.759538 s ] [ CPU TIME: 724.826994 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.255543 GB ] [ VIRT MEM : 11.501888 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.760615 s ] [ CPU TIME: 724.963539 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.255543 GB ] [ VIRT MEM : 11.501888 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.761599 s ] [ CPU TIME: 725.089379 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 1.255543 GB ] [ VIRT MEM : 11.501888 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.762693 s ] [ CPU TIME: 725.228200 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 1.255543 GB ] [ VIRT MEM : 11.501888 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.763627 s ] [ CPU TIME: 725.348228 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 1.255543 GB ] [ VIRT MEM : 11.501888 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.764639 s ] [ CPU TIME: 725.476803 s ] <<<<< ..
* Target maximum memory (GB) 250
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.300312 GB ] [ VIRT MEM : 11.548809 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.778280 s ] [ CPU TIME: 727.162398 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.300312 GB ] [ VIRT MEM : 11.548809 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.788704 s ] [ CPU TIME: 728.486522 s ] <<<<< ..
* Energy of state 1 -278.7138218046979
* S^2 of state 1 0.000000000000000
* Saved determinants 1
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.300507 GB ] [ VIRT MEM : 11.548996 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.399813 s ] [ CPU TIME: 782.077369 s ] <<<<< ..
* Number of generators 1
* Number of comb teeth 1
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 1.300507 GB ] [ VIRT MEM : 11.548996 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.400852 s ] [ CPU TIME: 782.210194 s ] <<<<< ..
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 1.300507 GB ] [ VIRT MEM : 11.548996 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.401935 s ] [ CPU TIME: 782.348448 s ] <<<<< ..
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 1.300507 GB ] [ VIRT MEM : 11.548996 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.403063 s ] [ CPU TIME: 782.492400 s ] <<<<< ..
* Number of unique beta determinants 1
* Number of unique alpha determinants 1
.. >>>>> [ RES MEM : 1.301647 GB ] [ VIRT MEM : 11.556480 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.403659 s ] [ CPU TIME: 782.568922 s ] <<<<< ..
* Number of selectors 1
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
.. >>>>> [ RES MEM : 1.301868 GB ] [ VIRT MEM : 11.559563 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.405051 s ] [ CPU TIME: 782.745862 s ] <<<<< ..
* Number of core MOs 6
* pt2_n_tasks_max 1
* PT2 Energy denominator -278.7138218046979
* 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 : 1.304855 GB ] [ VIRT MEM : 11.566967 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.496683 s ] [ CPU TIME: 792.402877 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.305256 GB ] [ VIRT MEM : 11.566967 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.652098 s ] [ CPU TIME: 808.749724 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.305256 GB ] [ VIRT MEM : 11.566967 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.656291 s ] [ CPU TIME: 808.749972 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.305256 GB ] [ VIRT MEM : 11.566967 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.656876 s ] [ CPU TIME: 808.750209 s ] <<<<< ..
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.305256 GB ] [ VIRT MEM : 11.566967 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.657412 s ] [ CPU TIME: 808.750432 s ] <<<<< ..
Overlap of perturbed states:
0.208633383003682
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio -0.5539953611888563E-02
Summary at N_det = 1
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -278.71382180
# PT2 -0.76728424 0.00000000
# rPT2 -0.63483621 0.00000000
#
# E+PT2 -279.48110604 0.00000000
# E+rPT2 -279.34865801 0.00000000
# ============ =============================
N_det = 1
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -278.713821804698
Variance = 2.93583903418084 +/- 0.000000000000000E+000
PT norm = 0.456764034271179 +/- 0.000000000000000E+000
PT2 = -0.767284235394063 +/- 0.000000000000000E+000
rPT2 = -0.634836209378246 +/- 0.000000000000000E+000
E+PT2 = -279.481106040092 +/- 0.000000000000000E+000
E+rPT2 = -279.348658014076 +/- 0.000000000000000E+000
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.305534 GB ] [ VIRT MEM : 11.566967 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.986417 s ] [ CPU TIME: 809.080623 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 = -1076.18390604094
Vee = 306.809288191966
Vecp = 0.000000000000000E+000
T = 278.553069629357
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.321709 GB ] [ VIRT MEM : 11.613888 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.038733 s ] [ CPU TIME: 815.652627 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.321712 GB ] [ VIRT MEM : 11.613888 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.044327 s ] [ CPU TIME: 816.361473 s ] <<<<< ..
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.321712 GB ] [ VIRT MEM : 11.613888 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.056785 s ] [ CPU TIME: 817.934172 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 1.321712 GB ] [ VIRT MEM : 11.613888 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.210683 s ] [ CPU TIME: 837.457668 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.324390 GB ] [ VIRT MEM : 11.613888 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.232585 s ] [ CPU TIME: 840.242115 s ] <<<<< ..
* Energy of state 1 -278.7453221827366
* S^2 of state 1 0.000000000000000
* Saved determinants 5
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.324615 GB ] [ VIRT MEM : 11.613888 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.984102 s ] [ CPU TIME: 917.236703 s ] <<<<< ..
* Number of generators 5
* Number of comb teeth 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Number of unique beta determinants 5
* Number of unique alpha determinants 5
.. >>>>> [ RES MEM : 1.324615 GB ] [ VIRT MEM : 11.613888 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.984507 s ] [ CPU TIME: 917.289404 s ] <<<<< ..
* Number of selectors 5
* pt2_n_tasks_max 1
* PT2 Energy denominator -278.7453221827366
* Estimated memory/thread (Gb) 0.7450580596923828E-06
Overlap of perturbed states:
0.195270032580120
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.4401954985513502E-01
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -278.74532218
# PT2 -0.72689347 0.00000000
# rPT2 -0.60814164 0.00000000
#
# E+PT2 -279.47221566 0.00000000
# E+rPT2 -279.35346382 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -278.745322182737
Variance = 2.82321668332883 +/- 0.000000000000000E+000
PT norm = 0.441893689228666 +/- 0.000000000000000E+000
PT2 = -0.726893473632163 +/- 0.000000000000000E+000
rPT2 = -0.608141636466100 +/- 0.000000000000000E+000
E+PT2 = -279.472215656369 +/- 0.000000000000000E+000
E+rPT2 = -279.353463819203 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 212.107726414916
Ven = -1076.21888007870
Vee = 306.759328468345
Vecp = 0.000000000000000E+000
T = 278.606503012700
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6348 -279.46294713
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.333447 GB ] [ VIRT MEM : 11.616158 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.766558 s ] [ CPU TIME: 995.921666 s ] <<<<< ..
* Energy of state 1 -278.7808657069728
* S^2 of state 1 0.000000000000000
* Saved determinants 10
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.333527 GB ] [ VIRT MEM : 11.616158 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.765053 s ] [ CPU TIME: 1097.966422 s ] <<<<< ..
* Number of generators 10
* Number of comb teeth 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Number of unique beta determinants 10
* Number of unique alpha determinants 10
.. >>>>> [ RES MEM : 1.333527 GB ] [ VIRT MEM : 11.616158 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.765629 s ] [ CPU TIME: 1098.023622 s ] <<<<< ..
* Number of selectors 10
* pt2_n_tasks_max 1
* PT2 Energy denominator -278.7808657069728
* Estimated memory/thread (Gb) 0.1490116119384766E-05
Overlap of perturbed states:
0.181926976380580
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9868393232305124E-01
Summary at N_det = 10
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -278.78086571
# PT2 -0.68598037 0.00000000
# rPT2 -0.58039150 0.00000000
#
# E+PT2 -279.46684608 0.00000000
# E+rPT2 -279.36125720 0.00000000
# ============ =============================
N_det = 10
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -278.780865706973
Variance = 2.70775697600077 +/- 0.000000000000000E+000
PT norm = 0.426528986565485 +/- 0.000000000000000E+000
PT2 = -0.685980368049245 +/- 0.000000000000000E+000
rPT2 = -0.580391497747116 +/- 0.000000000000000E+000
E+PT2 = -279.466846075022 +/- 0.000000000000000E+000
E+rPT2 = -279.361257204720 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 212.107726414916
Ven = -1076.26498358151
Vee = 306.711976541200
Vecp = 0.000000000000000E+000
T = 278.664414918425
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6081 -279.52425512
-0.6348 -279.49530777
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.334541 GB ] [ VIRT MEM : 11.616158 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.880624 s ] [ CPU TIME: 1202.638858 s ] <<<<< ..
* Energy of state 1 -278.8027687768923
* S^2 of state 1 0.000000000000000
* Saved determinants 20
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.334614 GB ] [ VIRT MEM : 11.616158 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.322669 s ] [ CPU TIME: 1258.778691 s ] <<<<< ..
* Number of generators 20
* Number of comb teeth 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Number of unique beta determinants 20
* Number of unique alpha determinants 20
.. >>>>> [ RES MEM : 1.334614 GB ] [ VIRT MEM : 11.616158 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.323100 s ] [ CPU TIME: 1258.834340 s ] <<<<< ..
* Number of selectors 20
* pt2_n_tasks_max 1
* PT2 Energy denominator -278.8027687768923
* Estimated memory/thread (Gb) 0.2980232238769531E-05
Overlap of perturbed states:
0.172768757603536
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.1320202531663909
Summary at N_det = 20
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -278.80276878
# PT2 -0.65885578 0.00000000
# rPT2 -0.56179514 0.00000000
#
# E+PT2 -279.46162456 0.00000000
# E+rPT2 -279.36456391 0.00000000
# ============ =============================
N_det = 20
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -278.802768776892
Variance = 2.63158256298612 +/- 0.000000000000000E+000
PT norm = 0.415654613355290 +/- 0.000000000000000E+000
PT2 = -0.658855782971091 +/- 0.000000000000000E+000
rPT2 = -0.561795135400276 +/- 0.000000000000000E+000
E+PT2 = -279.461624559863 +/- 0.000000000000000E+000
E+rPT2 = -279.364563912293 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 212.107726414916
Ven = -1076.23990117474
Vee = 306.656415067240
Vecp = 0.000000000000000E+000
T = 278.672990915690
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5804 -279.46445938
-0.6081 -279.50137462
-0.6348 -279.49145270
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.338871 GB ] [ VIRT MEM : 11.616158 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.065876 s ] [ CPU TIME: 1325.390838 s ] <<<<< ..
* Energy of state 1 -278.8329951233312
* S^2 of state 1 0.2382606452800336E-27
* Saved determinants 40
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.338943 GB ] [ VIRT MEM : 11.616158 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.380913 s ] [ CPU TIME: 1365.386116 s ] <<<<< ..
* Number of generators 40
* Number of comb teeth 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Number of unique beta determinants 34
* Number of unique alpha determinants 34
.. >>>>> [ RES MEM : 1.338943 GB ] [ VIRT MEM : 11.616158 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.381330 s ] [ CPU TIME: 1365.440149 s ] <<<<< ..
* Number of selectors 40
* pt2_n_tasks_max 1
* PT2 Energy denominator -278.8329951233312
* Estimated memory/thread (Gb) 0.5960464477539062E-05
Overlap of perturbed states:
0.160986591664436
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.1770725023452580
Summary at N_det = 40
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -278.83299512
# PT2 -0.62413697 0.00000000
# rPT2 -0.53759189 0.00000000
#
# E+PT2 -279.45713210 0.00000000
# E+rPT2 -279.37058701 0.00000000
# ============ =============================
N_det = 40
N_states = 1
* State 1
< S^2 > = 2.382606452800336E-028
E = -278.832995123331
Variance = 2.53566141184093 +/- 0.000000000000000E+000
PT norm = 0.401231344319503 +/- 0.000000000000000E+000
PT2 = -0.624136972342575 +/- 0.000000000000000E+000
rPT2 = -0.537591886782937 +/- 0.000000000000000E+000
E+PT2 = -279.457132095674 +/- 0.000000000000000E+000
E+rPT2 = -279.370587010114 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 212.107726414916
Ven = -1076.20190155363
Vee = 306.572151109499
Vecp = 0.000000000000000E+000
T = 278.689028905880
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5618 -279.50436940
-0.5804 -279.48837534
-0.6081 -279.49905818
-0.6348 -279.49324205
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.342262 GB ] [ VIRT MEM : 11.774403 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.085426 s ] [ CPU TIME: 1431.392029 s ] <<<<< ..
* Energy of state 1 -278.8747499829938
* S^2 of state 1 0.7833617314903533E-02
* Saved determinants 80
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.342308 GB ] [ VIRT MEM : 11.774403 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.670760 s ] [ CPU TIME: 1500.039744 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 55
* Number of unique alpha determinants 55
.. >>>>> [ RES MEM : 1.342308 GB ] [ VIRT MEM : 11.774403 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.671214 s ] [ CPU TIME: 1500.099247 s ] <<<<< ..
* Number of selectors 80
* pt2_n_tasks_max 1
* PT2 Energy denominator -278.8747499829938
* Estimated memory/thread (Gb) 0.1192092895507812E-04
Overlap of perturbed states:
0.147272861232827
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.2370201789370459
Summary at N_det = 80
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -278.87474998
# PT2 -0.58141145 0.00000000
# rPT2 -0.50677696 0.00000000
#
# E+PT2 -279.45616143 0.00000000
# E+rPT2 -279.38152694 0.00000000
# ============ =============================
N_det = 80
N_states = 1
* State 1
< S^2 > = 7.833617314903533E-003
E = -278.874749982994
Variance = 2.41399416973344 +/- 0.000000000000000E+000
PT norm = 0.383761463975771 +/- 0.000000000000000E+000
PT2 = -0.581411447475917 +/- 0.000000000000000E+000
rPT2 = -0.506776955266901 +/- 0.000000000000000E+000
E+PT2 = -279.456161430470 +/- 0.000000000000000E+000
E+rPT2 = -279.381526938261 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 212.107726414916
Ven = -1076.22193764885
Vee = 306.510756244271
Vecp = 0.000000000000000E+000
T = 278.728705006674
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5376 -279.56144308
-0.5618 -279.53841165
-0.5804 -279.52094996
-0.6081 -279.51652245
-0.6348 -279.50773909
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.351418 GB ] [ VIRT MEM : 11.952290 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.447144 s ] [ CPU TIME: 1585.289839 s ] <<<<< ..
* Energy of state 1 -278.9226579059534
* S^2 of state 1 0.1133927707974954E-01
* Saved determinants 160
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.351646 GB ] [ VIRT MEM : 11.952290 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.214917 s ] [ CPU TIME: 1673.429832 s ] <<<<< ..
* Number of generators 160
* Number of comb teeth 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Number of unique beta determinants 88
* Number of unique alpha determinants 88
.. >>>>> [ RES MEM : 1.351646 GB ] [ VIRT MEM : 11.952290 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.215425 s ] [ CPU TIME: 1673.496285 s ] <<<<< ..
* Number of selectors 160
* pt2_n_tasks_max 1
* PT2 Energy denominator -278.9226579059534
* Estimated memory/thread (Gb) 0.2384185791015625E-04
Overlap of perturbed states:
0.130420578876339
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.3049007417321076
Summary at N_det = 160
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -278.92265791
# PT2 -0.52917439 0.00000000
# rPT2 -0.46812169 0.00000000
#
# E+PT2 -279.45183229 0.00000000
# E+rPT2 -279.39077959 0.00000000
# ============ =============================
N_det = 160
N_states = 1
* State 1
< S^2 > = 1.133927707974954E-002
E = -278.922657905953
Variance = 2.26247132808597 +/- 0.000000000000000E+000
PT norm = 0.361137894544922 +/- 0.000000000000000E+000
PT2 = -0.529174386867982 +/- 0.000000000000000E+000
rPT2 = -0.468121685641987 +/- 0.000000000000000E+000
E+PT2 = -279.451832292821 +/- 0.000000000000000E+000
E+rPT2 = -279.390779591595 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 212.107726414916
Ven = -1076.25572045339
Vee = 306.443166721169
Vecp = 0.000000000000000E+000
T = 278.782169411354
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5068 -279.50283075
-0.5376 -279.52642913
-0.5618 -279.52544768
-0.5804 -279.51893258
-0.6081 -279.51681718
-0.6348 -279.51112422
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.361172 GB ] [ VIRT MEM : 12.165756 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.503295 s ] [ CPU TIME: 1826.667850 s ] <<<<< ..
* Energy of state 1 -278.9739646749000
* S^2 of state 1 0.1785832675252905E-01
* Saved determinants 320
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.361340 GB ] [ VIRT MEM : 12.165756 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.096203 s ] [ CPU TIME: 1866.062517 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 140
* Number of unique alpha determinants 140
.. >>>>> [ RES MEM : 1.361340 GB ] [ VIRT MEM : 12.165756 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.096829 s ] [ CPU TIME: 1866.142710 s ] <<<<< ..
* Number of selectors 320
* pt2_n_tasks_max 1
* PT2 Energy denominator -278.9739646749000
* Estimated memory/thread (Gb) 0.4768371582031250E-04
Overlap of perturbed states:
0.115254635572091
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.3744705272969512
Summary at N_det = 320
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -278.97396467
# PT2 -0.47812060 0.00000000
# rPT2 -0.42870981 0.00000000
#
# E+PT2 -279.45208528 0.00000000
# E+rPT2 -279.40267449 0.00000000
# ============ =============================
N_det = 320
N_states = 1
* State 1
< S^2 > = 1.785832675252905E-002
E = -278.973964674900
Variance = 2.10056892422372 +/- 0.000000000000000E+000
PT norm = 0.339491731227863 +/- 0.000000000000000E+000
PT2 = -0.478120603701821 +/- 0.000000000000000E+000
rPT2 = -0.428709810703059 +/- 0.000000000000000E+000
E+PT2 = -279.452085278602 +/- 0.000000000000000E+000
E+rPT2 = -279.402674485603 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 212.107726414916
Ven = -1076.26685720888
Vee = 306.366748891613
Vecp = 0.000000000000000E+000
T = 278.818417227449
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4681 -279.53206335
-0.5068 -279.51844832
-0.5376 -279.52616606
-0.5618 -279.52565822
-0.5804 -279.52165940
-0.6081 -279.51982139
-0.6348 -279.51549386
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.378780 GB ] [ VIRT MEM : 12.705276 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.508242 s ] [ CPU TIME: 2039.306201 s ] <<<<< ..
* Energy of state 1 -279.0411607025849
* S^2 of state 1 0.1868875899619719E-01
* Saved determinants 640
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.378841 GB ] [ VIRT MEM : 12.705276 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.002282 s ] [ CPU TIME: 2096.953003 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 232
* Number of unique alpha determinants 232
.. >>>>> [ RES MEM : 1.378841 GB ] [ VIRT MEM : 12.705276 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.003093 s ] [ CPU TIME: 2097.057565 s ] <<<<< ..
* Number of selectors 640
* pt2_n_tasks_max 1
* PT2 Energy denominator -279.0411607025849
* Estimated memory/thread (Gb) 0.9536743164062500E-04
Overlap of perturbed states:
9.633752192023122E-002
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.4618966041215175
Summary at N_det = 640
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -279.04116070
# PT2 -0.41361615 0.00000000
# rPT2 -0.37727082 0.00000000
#
# E+PT2 -279.45477686 0.00000000
# E+rPT2 -279.41843152 0.00000000
# ============ =============================
N_det = 640
N_states = 1
* State 1
< S^2 > = 1.868875899619719E-002
E = -279.041160702585
Variance = 1.89801064621036 +/- 0.000000000000000E+000
PT norm = 0.310382863444861 +/- 0.000000000000000E+000
PT2 = -0.413616152787968 +/- 0.000000000000000E+000
rPT2 = -0.377270817169078 +/- 0.000000000000000E+000
E+PT2 = -279.454776855373 +/- 0.000000000000000E+000
E+rPT2 = -279.418431519754 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 212.107726414916
Ven = -1076.26443853810
Vee = 306.265476553464
Vecp = 0.000000000000000E+000
T = 278.850074867137
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4287 -279.53399889
-0.4681 -279.53326772
-0.5068 -279.52630005
-0.5376 -279.52866462
-0.5618 -279.52792024
-0.5804 -279.52514935
-0.6081 -279.52348413
=========== ===================
* Number of unique alpha determinants 370
* Number of unique beta determinants 370
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.386017 GB ] [ VIRT MEM : 12.752220 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.066923 s ] [ CPU TIME: 2357.753912 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 1.386017 GB ] [ VIRT MEM : 12.752220 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.067898 s ] [ CPU TIME: 2357.881246 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 1.386017 GB ] [ VIRT MEM : 12.752220 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.068859 s ] [ CPU TIME: 2358.002569 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.386162 GB ] [ VIRT MEM : 12.752220 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.069738 s ] [ CPU TIME: 2358.114403 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 1.386162 GB ] [ VIRT MEM : 12.752220 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.071038 s ] [ CPU TIME: 2358.280963 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.386162 GB ] [ VIRT MEM : 12.752220 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.071291 s ] [ CPU TIME: 2358.314353 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) 0.3878574818372726E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -279.0411607026 0.018689 0.160E-01
1 -279.1074185701 0.016767 0.243E-03
2 -279.1084405926 0.017129 0.144E-04
3 -279.1085078823 0.017237 0.961E-06
4 -279.1085127418 0.017236 0.637E-07
5 -279.1085130282 0.017225 0.284E-08
6 -279.1085130413 0.017220 0.201E-09
7 -279.1085130424 0.017219 0.190E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.388123 GB ] [ VIRT MEM : 12.753277 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.092323 s ] [ CPU TIME: 2360.998292 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.388123 GB ] [ VIRT MEM : 12.753277 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.092588 s ] [ CPU TIME: 2361.033859 s ] <<<<< ..
* Energy of state 1 -279.1085130423644
* S^2 of state 1 0.1721926440001472E-01
* Saved determinants 1280
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.388748 GB ] [ VIRT MEM : 12.753277 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.455314 s ] [ CPU TIME: 2406.669578 s ] <<<<< ..
* Number of generators 1280
* Number of comb teeth 54
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.388748 GB ] [ VIRT MEM : 12.753277 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.461732 s ] [ CPU TIME: 2407.486873 s ] <<<<< ..
* Number of selectors 1280
* pt2_n_tasks_max 1
* PT2 Energy denominator -279.1085130423644
.. >>>>> [ RES MEM : 1.388847 GB ] [ VIRT MEM : 12.753277 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.464823 s ] [ CPU TIME: 2407.883331 s ] <<<<< ..
* Number of generators 1280
* Number of comb teeth 54
.. >>>>> [ RES MEM : 1.388847 GB ] [ VIRT MEM : 12.753277 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.470621 s ] [ CPU TIME: 2408.623336 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) 0.3396855145692825E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -279.459951 0.187E-03 1.685179 0.180E-02 0.079181 0.212E-04 1.2813
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
7.920758731951873E-002
-------
.. >>>>> [ RES MEM : 1.402859 GB ] [ VIRT MEM : 12.765854 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.155676 s ] [ CPU TIME: 2616.062393 s ] <<<<< ..
* Number of generators 1280
* Number of comb teeth 54
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.402859 GB ] [ VIRT MEM : 12.765854 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.161572 s ] [ CPU TIME: 2616.816326 s ] <<<<< ..
* Number of selectors 1280
* pt2_n_tasks_max 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.5455871381794252
Summary at N_det = 1280
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -279.10851304
# PT2 -0.35162786 0.00009146
# rPT2 -0.32582041 0.00008475
#
# E+PT2 -279.46014090 0.00009146
# E+rPT2 -279.43433345 0.00008475
# ============ =============================
N_det = 1280
N_states = 1
* State 1
< S^2 > = 1.721926440001472E-002
E = -279.108513042364
Variance = 1.68663159720328 +/- 8.068545510416331E-004
PT norm = 0.281438425449544 +/- 2.302846946004934E-005
PT2 = -0.351627861378560 +/- 9.146081160262677E-005
rPT2 = -0.325820412597279 +/- 8.474811767196013E-005
E+PT2 = -279.460140903743 +/- 9.146081160262677E-005
E+rPT2 = -279.434333454962 +/- 8.474811767196013E-005
-----
Energy components
=================
State 1
---------
Vnn = 212.107726414916
Ven = -1076.25431448295
Vee = 306.161549385516
Vecp = 0.000000000000000E+000
T = 278.876525640152
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3773 -279.53503577
-0.4287 -279.53456454
-0.4681 -279.53402167
-0.5068 -279.52988983
-0.5376 -279.53065854
-0.5618 -279.52990359
-0.5804 -279.52787527
=========== ===================
* Number of unique alpha determinants 600
* Number of unique beta determinants 600
.. >>>>> [ RES MEM : 1.407444 GB ] [ VIRT MEM : 12.765854 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.458834 s ] [ CPU TIME: 2654.569864 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) 0.6878737360239029E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -279.1085130424 0.017219 0.172E-01
1 -279.1783955572 0.017536 0.287E-03
2 -279.1794718453 0.017749 0.200E-04
3 -279.1795262510 0.017776 0.982E-06
4 -279.1795305677 0.017772 0.860E-07
5 -279.1795310050 0.017768 0.887E-08
6 -279.1795310492 0.017766 0.644E-09
7 -279.1795310521 0.017766 0.331E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.409668 GB ] [ VIRT MEM : 12.767078 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.494614 s ] [ CPU TIME: 2659.136005 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.409668 GB ] [ VIRT MEM : 12.767078 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.494942 s ] [ CPU TIME: 2659.177593 s ] <<<<< ..
* Energy of state 1 -279.1795310521412
* S^2 of state 1 0.1776552440500374E-01
* Saved determinants 2560
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.410324 GB ] [ VIRT MEM : 12.767078 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.819661 s ] [ CPU TIME: 2699.685219 s ] <<<<< ..
* Number of generators 2560
* Number of comb teeth 69
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.410324 GB ] [ VIRT MEM : 12.767078 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.825057 s ] [ CPU TIME: 2700.374418 s ] <<<<< ..
* Number of selectors 2560
* pt2_n_tasks_max 1
* PT2 Energy denominator -279.1795310521412
.. >>>>> [ RES MEM : 1.410393 GB ] [ VIRT MEM : 12.767078 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.826973 s ] [ CPU TIME: 2700.619678 s ] <<<<< ..
* Number of generators 2560
* Number of comb teeth 69
.. >>>>> [ RES MEM : 1.410393 GB ] [ VIRT MEM : 12.767078 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.831304 s ] [ CPU TIME: 2701.172502 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) 0.5852263122797012E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -279.472125 0.353E-03 1.499357 0.296E-02 0.062468 0.558E-04 2.2395
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
6.242843345235401E-002
-------
.. >>>>> [ RES MEM : 1.459171 GB ] [ VIRT MEM : 12.806194 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.507010 s ] [ CPU TIME: 3032.418665 s ] <<<<< ..
* Number of generators 2560
* Number of comb teeth 69
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.459171 GB ] [ VIRT MEM : 12.806194 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.511433 s ] [ CPU TIME: 3032.987175 s ] <<<<< ..
* Number of selectors 2560
* pt2_n_tasks_max 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.6268356626066089
Summary at N_det = 2560
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -279.17953105
# PT2 -0.29233918 0.00010607
# rPT2 -0.27516129 0.00009983
#
# E+PT2 -279.47187023 0.00010607
# E+rPT2 -279.45469234 0.00009983
# ============ =============================
N_det = 2560
N_states = 1
* State 1
< S^2 > = 1.776552440500374E-002
E = -279.179531052141
Variance = 1.49780105620040 +/- 9.728955963072789E-004
PT norm = 0.249856825907066 +/- 2.884161877141128E-005
PT2 = -0.292339175878458 +/- 1.060650360992415E-004
rPT2 = -0.275161287738228 +/- 9.983264073099389E-005
E+PT2 = -279.471870228020 +/- 1.060650360992415E-004
E+rPT2 = -279.454692339879 +/- 9.983264073099389E-005
-----
Energy components
=================
State 1
---------
Vnn = 212.107726414916
Ven = -1076.29767299526
Vee = 306.082193124379
Vecp = 0.000000000000000E+000
T = 278.928222403820
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3258 -279.56527414
-0.3773 -279.55157802
-0.4287 -279.54561272
-0.4681 -279.54269930
-0.5068 -279.53844947
-0.5376 -279.53766805
-0.5618 -279.53633900
=========== ===================
* Number of unique alpha determinants 1143
* Number of unique beta determinants 1143
.. >>>>> [ RES MEM : 1.460045 GB ] [ VIRT MEM : 12.806194 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.760185 s ] [ CPU TIME: 3064.588138 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) 0.1331472396850586E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -279.1795310521 0.017766 0.158E-01
1 -279.2450209649 0.016893 0.296E-03
2 -279.2462911598 0.017204 0.242E-04
3 -279.2463637985 0.017103 0.228E-05
4 -279.2463695576 0.017088 0.143E-06
5 -279.2463700694 0.017068 0.769E-08
6 -279.2463701053 0.017064 0.534E-09
7 -279.2463701078 0.017065 0.385E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.463844 GB ] [ VIRT MEM : 12.812332 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.865996 s ] [ CPU TIME: 3078.064663 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.461826 GB ] [ VIRT MEM : 12.808647 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.866579 s ] [ CPU TIME: 3078.142443 s ] <<<<< ..
* Energy of state 1 -279.2463701077710
* S^2 of state 1 0.1706483150423141E-01
* Saved determinants 5120
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.461826 GB ] [ VIRT MEM : 12.808647 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.342935 s ] [ CPU TIME: 3136.929072 s ] <<<<< ..
* Number of generators 5120
* Number of comb teeth 86
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.461826 GB ] [ VIRT MEM : 12.808647 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.347007 s ] [ CPU TIME: 3137.449187 s ] <<<<< ..
* Number of selectors 5120
* pt2_n_tasks_max 1
* PT2 Energy denominator -279.2463701077710
.. >>>>> [ RES MEM : 1.459667 GB ] [ VIRT MEM : 12.807846 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.349936 s ] [ CPU TIME: 3137.823025 s ] <<<<< ..
* Number of generators 5120
* Number of comb teeth 86
.. >>>>> [ RES MEM : 1.459667 GB ] [ VIRT MEM : 12.807846 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.352592 s ] [ CPU TIME: 3138.162825 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) 0.1076304033398628
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -279.486810 0.760E-03 1.329568 0.607E-02 0.048066 0.964E-04 4.5552
32 -279.486896 0.942E-04 1.330680 0.895E-03 0.048071 0.112E-04 5.6377
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
4.807928946934675E-002
-------
.. >>>>> [ RES MEM : 1.579266 GB ] [ VIRT MEM : 12.929047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34.494202 s ] [ CPU TIME: 3920.402112 s ] <<<<< ..
* Number of generators 5120
* Number of comb teeth 86
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.579266 GB ] [ VIRT MEM : 12.929047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34.496862 s ] [ CPU TIME: 3920.745374 s ] <<<<< ..
* Number of selectors 5120
* pt2_n_tasks_max 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.6974121537545745
Summary at N_det = 5120
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -279.24637011
# PT2 -0.24057662 0.00010469
# rPT2 -0.22954047 0.00009989
#
# E+PT2 -279.48694673 0.00010469
# E+rPT2 -279.47591058 0.00009989
# ============ =============================
N_det = 5120
N_states = 1
* State 1
< S^2 > = 1.706483150423141E-002
E = -279.246370107771
Variance = 1.33098915223412 +/- 9.213522490257200E-004
PT norm = 0.219269900965333 +/- 3.105994336521599E-005
PT2 = -0.240576617617040 +/- 1.046905881635434E-004
rPT2 = -0.229540474689512 +/- 9.988804207413480E-005
E+PT2 = -279.486946725388 +/- 1.046905881635434E-004
E+rPT2 = -279.475910582460 +/- 9.988804207413480E-005
-----
Energy components
=================
State 1
---------
Vnn = 212.107726414916
Ven = -1076.33520633492
Vee = 306.013794309540
Vecp = 0.000000000000000E+000
T = 278.967315502695
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2752 -279.58266987
-0.3258 -279.57437645
-0.3773 -279.56345714
-0.4287 -279.55647506
-0.4681 -279.55245318
-0.5068 -279.54802281
-0.5376 -279.54627839
=========== ===================
* Number of unique alpha determinants 1973
* Number of unique beta determinants 1973
.. >>>>> [ RES MEM : 1.579998 GB ] [ VIRT MEM : 12.927547 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35.089680 s ] [ CPU TIME: 3984.122755 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) 0.2484297007322311E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -279.2463701078 0.017065 0.139E-01
1 -279.3050898634 0.013842 0.329E-03
2 -279.3065715551 0.014892 0.193E-04
3 -279.3066613584 0.015179 0.133E-05
4 -279.3066674719 0.015263 0.844E-07
5 -279.3066678509 0.015269 0.759E-08
6 -279.3066678906 0.015267 0.118E-08
7 -279.3066678968 0.015266 0.130E-09
8 -279.3066678974 0.015265 0.102E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.589676 GB ] [ VIRT MEM : 12.937336 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35.240761 s ] [ CPU TIME: 4003.385068 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.586662 GB ] [ VIRT MEM : 12.932442 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35.241608 s ] [ CPU TIME: 4003.498268 s ] <<<<< ..
* Energy of state 1 -279.3066678974182
* S^2 of state 1 0.1526536163353036E-01
* Saved determinants 10240
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.580906 GB ] [ VIRT MEM : 12.923637 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35.891184 s ] [ CPU TIME: 4052.042140 s ] <<<<< ..
* Number of generators 10240
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.581150 GB ] [ VIRT MEM : 12.923637 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35.895381 s ] [ CPU TIME: 4052.577214 s ] <<<<< ..
* Number of selectors 10240
* pt2_n_tasks_max 2
* PT2 Energy denominator -279.3066678974182
.. >>>>> [ RES MEM : 1.581314 GB ] [ VIRT MEM : 12.927372 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35.899690 s ] [ CPU TIME: 4053.129058 s ] <<<<< ..
* Number of generators 10240
* Number of comb teeth 100
.. >>>>> [ RES MEM : 1.577747 GB ] [ VIRT MEM : 12.923637 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35.901307 s ] [ CPU TIME: 4053.336175 s ] <<<<< ..
* Number of selectors 10240
* pt2_n_tasks_max 2
* Number of tasks 10559
* Number of fragmented tasks 319
* Number of threads for PT2 128
* Memory (Gb) 0.2059116691350937
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -279.504101 0.521E-03 1.195644 0.762E-02 0.036240 0.270E-04 5.0255
19 -279.503928 0.185E-03 1.192434 0.153E-02 0.036243 0.259E-04 6.1687
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
3.622660553370377E-002
-------
.. >>>>> [ RES MEM : 1.823944 GB ] [ VIRT MEM : 13.162426 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.819228 s ] [ CPU TIME: 4934.923686 s ] <<<<< ..
* Number of generators 10240
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.823944 GB ] [ VIRT MEM : 13.162426 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.821131 s ] [ CPU TIME: 4935.169970 s ] <<<<< ..
* Number of selectors 10240
* pt2_n_tasks_max 2
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.7559295969547445
Summary at N_det = 10240
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -279.30666790
# PT2 -0.19717902 0.00018516
# rPT2 -0.19028561 0.00017868
#
# E+PT2 -279.50384691 0.00018516
# E+rPT2 -279.49695351 0.00017868
# ============ =============================
N_det = 10240
N_states = 1
* State 1
< S^2 > = 1.526536163353036E-002
E = -279.306667897418
Variance = 1.19212868341618 +/- 1.585543797137548E-003
PT norm = 0.190332880852741 +/- 6.596489369751944E-005
PT2 = -0.197179015747292 +/- 1.851555535811493E-004
rPT2 = -0.190285613874714 +/- 1.786824933777740E-004
E+PT2 = -279.503846913165 +/- 1.851555535811493E-004
E+rPT2 = -279.496953511293 +/- 1.786824933777740E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.107726414916
Ven = -1076.31389103898
Vee = 305.931779351274
Vecp = 0.000000000000000E+000
T = 278.967717375371
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2295 -279.59895786
-0.2752 -279.59099722
-0.3258 -279.58303882
-0.3773 -279.57355846
-0.4287 -279.56649626
-0.4681 -279.56200095
-0.5068 -279.55751223
=========== ===================
* Number of unique alpha determinants 3932
* Number of unique beta determinants 3932
.. >>>>> [ RES MEM : 1.824932 GB ] [ VIRT MEM : 13.158516 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.984046 s ] [ CPU TIME: 4955.893568 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) 0.4946889355778694E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -279.3066678974 0.015265 0.112E-01
1 -279.3565418862 0.009493 0.327E-03
2 -279.3579749654 0.009829 0.552E-04
3 -279.3581403975 0.009925 0.211E-04
4 -279.3581823653 0.010100 0.116E-05
5 -279.3581879226 0.010201 0.125E-06
6 -279.3581885349 0.010240 0.130E-07
7 -279.3581885979 0.010249 0.129E-08
8 -279.3581886041 0.010251 0.138E-09
9 -279.3581886048 0.010252 0.142E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.842117 GB ] [ VIRT MEM : 13.184902 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 43.215071 s ] [ CPU TIME: 4985.451211 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.822273 GB ] [ VIRT MEM : 13.158516 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 43.217360 s ] [ CPU TIME: 4985.747339 s ] <<<<< ..
* Energy of state 1 -279.3581886047506
* S^2 of state 1 0.1025158390274033E-01
* Saved determinants 20480
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.821083 GB ] [ VIRT MEM : 13.162426 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 43.688601 s ] [ CPU TIME: 5040.570418 s ] <<<<< ..
* Number of generators 20480
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.821083 GB ] [ VIRT MEM : 13.162426 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 43.695758 s ] [ CPU TIME: 5041.483323 s ] <<<<< ..
* Number of selectors 20480
* pt2_n_tasks_max 3
* PT2 Energy denominator -279.3581886047506
.. >>>>> [ RES MEM : 1.824177 GB ] [ VIRT MEM : 13.164715 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 43.700995 s ] [ CPU TIME: 5042.156927 s ] <<<<< ..
* Number of generators 20480
* Number of comb teeth 100
.. >>>>> [ RES MEM : 1.820671 GB ] [ VIRT MEM : 13.160980 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 43.702589 s ] [ CPU TIME: 5042.361488 s ] <<<<< ..
* Number of selectors 20480
* pt2_n_tasks_max 3
* Number of tasks 21118
* Number of fragmented tasks 319
* Number of threads for PT2 128
* Memory (Gb) 0.4024070486426353
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -279.520325 0.225E-02 1.074272 0.183E-01 0.026976 0.292E-03 7.3298
19 -279.519827 0.212E-03 1.071975 0.152E-02 0.026888 0.362E-04 8.3693
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
2.690251022802352E-002
-------
.. >>>>> [ RES MEM : 2.238037 GB ] [ VIRT MEM : 13.566704 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52.952245 s ] [ CPU TIME: 6222.785195 s ] <<<<< ..
* Number of generators 20480
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.238037 GB ] [ VIRT MEM : 13.566704 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52.953806 s ] [ CPU TIME: 6222.988802 s ] <<<<< ..
* Number of selectors 20480
* pt2_n_tasks_max 3
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8027031033069852
Summary at N_det = 20480
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -279.35818860
# PT2 -0.16175732 0.00020059
# rPT2 -0.15751964 0.00019533
#
# E+PT2 -279.51994592 0.00020059
# E+rPT2 -279.51570825 0.00019533
# ============ =============================
N_det = 20480
N_states = 1
* State 1
< S^2 > = 1.025158390274033E-002
E = -279.358188604751
Variance = 1.07298610002986 +/- 1.538788795698837E-003
PT norm = 0.164019847055238 +/- 8.825458083461712E-005
PT2 = -0.161757317722899 +/- 2.005892396543951E-004
rPT2 = -0.157519643891981 +/- 1.953342577864127E-004
E+PT2 = -279.519945922473 +/- 2.005892396543951E-004
E+rPT2 = -279.515708248643 +/- 1.953342577864127E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.107726414916
Ven = -1076.34725108903
Vee = 305.882390987605
Vecp = 0.000000000000000E+000
T = 278.998945081758
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1903 -279.60587007
-0.2295 -279.60243123
-0.2752 -279.59635345
-0.3258 -279.58947503
-0.3773 -279.58130611
-0.4287 -279.57466294
-0.4681 -279.57013804
=========== ===================
* Number of unique alpha determinants 7611
* Number of unique beta determinants 7612
.. >>>>> [ RES MEM : 2.240849 GB ] [ VIRT MEM : 13.566704 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53.404350 s ] [ CPU TIME: 6280.423885 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) 0.9747149422764778E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -279.3581886048 0.010252 0.788E-02
1 -279.3948996517 0.006662 0.271E-03
2 -279.3958713848 0.006569 0.578E-04
3 -279.3959778214 0.006426 0.121E-04
4 -279.3960057184 0.006360 0.137E-05
5 -279.3960119603 0.006324 0.166E-06
6 -279.3960128168 0.006315 0.211E-07
7 -279.3960129261 0.006313 0.243E-08
8 -279.3960129386 0.006313 0.320E-09
9 -279.3960129403 0.006313 0.456E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.274654 GB ] [ VIRT MEM : 13.620426 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54.187020 s ] [ CPU TIME: 6380.444622 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.254570 GB ] [ VIRT MEM : 13.588192 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54.190000 s ] [ CPU TIME: 6380.829239 s ] <<<<< ..
* Energy of state 1 -279.3960129402843
* S^2 of state 1 0.6313192590508481E-02
* Saved determinants 40960
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.256435 GB ] [ VIRT MEM : 13.589073 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 56.400976 s ] [ CPU TIME: 6513.808721 s ] <<<<< ..
* Number of generators 40960
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.256435 GB ] [ VIRT MEM : 13.589073 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 56.409842 s ] [ CPU TIME: 6514.944645 s ] <<<<< ..
* Number of selectors 40960
* pt2_n_tasks_max 5
* PT2 Energy denominator -279.3960129402843
.. >>>>> [ RES MEM : 2.257351 GB ] [ VIRT MEM : 13.589073 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 56.418357 s ] [ CPU TIME: 6516.033532 s ] <<<<< ..
* Number of generators 40960
* Number of comb teeth 100
.. >>>>> [ RES MEM : 2.257351 GB ] [ VIRT MEM : 13.589073 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 56.419614 s ] [ CPU TIME: 6516.196038 s ] <<<<< ..
* Number of selectors 40960
* pt2_n_tasks_max 5
* Number of tasks 47573
* Number of fragmented tasks 5539
* Number of threads for PT2 128
* Memory (Gb) 0.7953978076577186
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -279.532721 0.185E-02 0.982575 0.173E-01 0.020637 0.228E-03 8.3956
14 -279.532881 0.385E-03 0.980823 0.361E-02 0.020707 0.514E-04 9.4555
18 -279.532875 0.325E-03 0.981757 0.303E-02 0.020691 0.471E-04 10.7551
20 -279.532910 0.310E-03 0.981279 0.289E-02 0.020705 0.421E-04 11.8444
24 -279.532953 0.259E-03 0.981572 0.240E-02 0.020713 0.366E-04 12.9552
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
2.070758227296543E-002
-------
.. >>>>> [ RES MEM : 2.880272 GB ] [ VIRT MEM : 14.206413 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 70.177570 s ] [ CPU TIME: 8269.763106 s ] <<<<< ..
* Number of generators 40960
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.880272 GB ] [ VIRT MEM : 14.206413 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 70.179615 s ] [ CPU TIME: 8270.027017 s ] <<<<< ..
* Number of selectors 40960
* pt2_n_tasks_max 5
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8349946156764325
Summary at N_det = 40960
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -279.39601294
# PT2 -0.13689560 0.00026553
# rPT2 -0.13411834 0.00026014
#
# E+PT2 -279.53290854 0.00026553
# E+rPT2 -279.53013128 0.00026014
# ============ =============================
N_det = 40960
N_states = 1
* State 1
< S^2 > = 6.313192590508481E-003
E = -279.396012940284
Variance = 0.981140165012880 +/- 2.375855244181972E-003
PT norm = 0.143901293506922 +/- 1.321283642739588E-004
PT2 = -0.136895604251052 +/- 2.655317297791254E-004
rPT2 = -0.134118337738028 +/- 2.601447607431556E-004
E+PT2 = -279.532908544535 +/- 2.655317297791254E-004
E+rPT2 = -279.530131278022 +/- 2.601447607431556E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.107726414916
Ven = -1076.41600098061
Vee = 305.868025824456
Vecp = 0.000000000000000E+000
T = 279.044235800954
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1575 -279.61279302
-0.1903 -279.60896542
-0.2295 -279.60549321
-0.2752 -279.60029233
-0.3258 -279.59424333
-0.3773 -279.58708304
-0.4287 -279.58096210
=========== ===================
* Number of unique alpha determinants 14784
* Number of unique beta determinants 14785
.. >>>>> [ RES MEM : 2.886017 GB ] [ VIRT MEM : 14.206413 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 70.854953 s ] [ CPU TIME: 8349.600788 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) 0.1924951449036598
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -279.3960129403 0.006313 0.511E-02
1 -279.4222353778 0.004076 0.254E-03
2 -279.4229555234 0.004108 0.628E-04
3 -279.4230525864 0.004069 0.601E-05
4 -279.4230715698 0.004030 0.698E-06
5 -279.4230752429 0.004004 0.127E-06
6 -279.4230759537 0.003995 0.223E-07
7 -279.4230760785 0.003991 0.319E-08
8 -279.4230760949 0.003990 0.431E-09
9 -279.4230760971 0.003989 0.557E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.990997 GB ] [ VIRT MEM : 14.313847 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 72.461129 s ] [ CPU TIME: 8554.352057 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.950718 GB ] [ VIRT MEM : 14.249386 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 72.466166 s ] [ CPU TIME: 8554.998565 s ] <<<<< ..
* Energy of state 1 -279.4230760970619
* S^2 of state 1 0.3989257148775912E-02
* Saved determinants 81920
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.907452 GB ] [ VIRT MEM : 14.206413 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 73.631937 s ] [ CPU TIME: 8664.661590 s ] <<<<< ..
* Number of generators 81920
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.907452 GB ] [ VIRT MEM : 14.206413 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 73.650143 s ] [ CPU TIME: 8666.988860 s ] <<<<< ..
* Number of selectors 81920
* pt2_n_tasks_max 9
* PT2 Energy denominator -279.4230760970619
.. >>>>> [ RES MEM : 2.918854 GB ] [ VIRT MEM : 14.216202 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 73.669350 s ] [ CPU TIME: 8669.446404 s ] <<<<< ..
* Number of generators 81920
* Number of comb teeth 100
.. >>>>> [ RES MEM : 2.918854 GB ] [ VIRT MEM : 14.216202 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 73.670822 s ] [ CPU TIME: 8669.637723 s ] <<<<< ..
* Number of selectors 81920
* pt2_n_tasks_max 9
* Number of tasks 97918
* Number of fragmented tasks 6838
* Number of threads for PT2 128
* Memory (Gb) 1.581379325687885
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -279.543801 0.216E-02 0.910903 0.233E-01 0.017020 0.191E-03 7.8502
4 -279.543763 0.145E-02 0.912974 0.158E-01 0.016979 0.135E-03 9.2000
5 -279.543312 0.119E-02 0.908819 0.118E-01 0.016931 0.135E-03 10.5146
6 -279.543313 0.956E-03 0.909441 0.949E-02 0.016919 0.109E-03 12.0554
7 -279.543392 0.803E-03 0.911603 0.825E-02 0.016903 0.931E-04 13.1890
8 -279.542957 0.888E-03 0.908431 0.868E-02 0.016843 0.104E-03 14.5553
9 -279.542844 0.763E-03 0.907436 0.714E-02 0.016830 0.931E-04 15.7206
12 -279.542891 0.573E-03 0.909181 0.559E-02 0.016816 0.692E-04 17.7306
14 -279.543126 0.516E-03 0.910181 0.495E-02 0.016861 0.659E-04 19.2368
16 -279.543094 0.446E-03 0.910020 0.421E-02 0.016855 0.571E-04 20.3901
18 -279.543150 0.396E-03 0.909729 0.372E-02 0.016873 0.523E-04 21.7335
19 -279.543086 0.416E-03 0.908892 0.423E-02 0.016870 0.504E-04 22.8222
21 -279.542896 0.391E-03 0.908147 0.395E-02 0.016834 0.469E-04 24.0026
23 -279.542866 0.358E-03 0.907768 0.361E-02 0.016834 0.430E-04 25.3268
25 -279.542944 0.318E-03 0.908491 0.319E-02 0.016843 0.395E-04 26.5514
27 -279.542933 0.335E-03 0.908028 0.332E-02 0.016847 0.402E-04 27.8085
28 -279.543090 0.359E-03 0.909093 0.338E-02 0.016870 0.450E-04 28.8103
30 -279.543177 0.342E-03 0.909430 0.316E-02 0.016886 0.442E-04 30.7312
32 -279.543221 0.277E-03 0.910019 0.260E-02 0.016889 0.377E-04 31.8796
34 -279.543158 0.282E-03 0.909059 0.267E-02 0.016887 0.372E-04 33.3990
37 -279.543173 0.240E-03 0.909322 0.225E-02 0.016886 0.336E-04 34.4307
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.689302696448325E-002
-------
.. >>>>> [ RES MEM : 4.178497 GB ] [ VIRT MEM : 15.474548 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 109.171426 s ] [ CPU TIME: 13196.474108 s ] <<<<< ..
* Number of generators 81920
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.178497 GB ] [ VIRT MEM : 15.474548 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 109.173586 s ] [ CPU TIME: 13196.752654 s ] <<<<< ..
* Number of selectors 81920
* pt2_n_tasks_max 9
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8565941252335846
Summary at N_det = 81920
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -279.42307610
# PT2 -0.12014955 0.00024507
# rPT2 -0.11815357 0.00024100
#
# E+PT2 -279.54322564 0.00024507
# E+rPT2 -279.54122967 0.00024100
# ============ =============================
N_det = 81920
N_states = 1
* State 1
< S^2 > = 3.989257148775912E-003
E = -279.423076097062
Variance = 0.909727196784653 +/- 2.261691492499414E-003
PT norm = 0.129973177865601 +/- 1.295755158893164E-004
PT2 = -0.120149545970547 +/- 2.450731906564123E-004
rPT2 = -0.118153574451389 +/- 2.410019384123202E-004
E+PT2 = -279.543225643032 +/- 2.450731906564123E-004
E+rPT2 = -279.541229671513 +/- 2.410019384123202E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.107726414916
Ven = -1076.41426060781
Vee = 305.816780518731
Vecp = 0.000000000000000E+000
T = 279.066677577106
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1341 -279.62336774
-0.1575 -279.61725726
-0.1903 -279.61255747
-0.2295 -279.60871597
-0.2752 -279.60381473
-0.3258 -279.59823570
-0.3773 -279.59174691
=========== ===================
* Number of unique alpha determinants 26952
* Number of unique beta determinants 26948
.. >>>>> [ RES MEM : 4.175743 GB ] [ VIRT MEM : 15.465137 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 110.247086 s ] [ CPU TIME: 13333.759833 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) 0.3711050190031528
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -279.4230760971 0.003989 0.352E-02
1 -279.4432622218 0.002938 0.254E-03
2 -279.4438150438 0.003024 0.534E-04
3 -279.4439058911 0.003040 0.342E-05
4 -279.4439191508 0.003033 0.325E-06
5 -279.4439209049 0.003034 0.485E-07
6 -279.4439211709 0.003034 0.840E-08
7 -279.4439212185 0.003034 0.152E-08
8 -279.4439212272 0.003033 0.293E-09
9 -279.4439212289 0.003033 0.503E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.228218 GB ] [ VIRT MEM : 15.582069 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 116.479228 s ] [ CPU TIME: 14132.031391 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.069546 GB ] [ VIRT MEM : 15.367214 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 116.497721 s ] [ CPU TIME: 14134.414548 s ] <<<<< ..
* Energy of state 1 -279.4439212288528
* S^2 of state 1 0.3033047392712932E-02
* Saved determinants 163840
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 4.061333 GB ] [ VIRT MEM : 15.363304 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 119.199679 s ] [ CPU TIME: 14275.207826 s ] <<<<< ..
* Number of generators 163836
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.062054 GB ] [ VIRT MEM : 15.363304 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 119.240566 s ] [ CPU TIME: 14280.440220 s ] <<<<< ..
* Number of selectors 163836
* pt2_n_tasks_max 17
* PT2 Energy denominator -279.4439212288528
.. >>>>> [ RES MEM : 4.079090 GB ] [ VIRT MEM : 15.380833 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 119.277286 s ] [ CPU TIME: 14285.139915 s ] <<<<< ..
* Number of generators 163836
* Number of comb teeth 100
.. >>>>> [ RES MEM : 4.079422 GB ] [ VIRT MEM : 15.380833 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 119.280330 s ] [ CPU TIME: 14285.529777 s ] <<<<< ..
* Number of selectors 163836
* pt2_n_tasks_max 17
* Number of tasks 192569
* Number of fragmented tasks 7853
* Number of threads for PT2 128
* Memory (Gb) 3.153342223614454
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -279.552061 0.137E-02 0.857793 0.153E-01 0.014334 0.132E-03 16.8299
4 -279.550737 0.172E-02 0.841782 0.203E-01 0.014243 0.133E-03 20.9340
5 -279.551275 0.152E-02 0.847215 0.171E-01 0.014300 0.137E-03 23.7282
6 -279.551015 0.126E-02 0.845149 0.139E-01 0.014259 0.118E-03 27.4122
7 -279.550658 0.112E-02 0.840686 0.125E-01 0.014236 0.102E-03 29.8955
8 -279.550926 0.950E-03 0.842357 0.107E-01 0.014276 0.874E-04 33.2290
9 -279.550869 0.785E-03 0.840887 0.860E-02 0.014286 0.782E-04 36.4933
11 -279.550931 0.720E-03 0.841339 0.789E-02 0.014298 0.716E-04 39.0960
12 -279.550993 0.659E-03 0.842633 0.733E-02 0.014295 0.650E-04 40.7640
13 -279.551126 0.675E-03 0.843836 0.723E-02 0.014308 0.686E-04 42.2042
14 -279.551055 0.628E-03 0.843071 0.673E-02 0.014301 0.637E-04 44.2183
15 -279.551001 0.587E-03 0.842932 0.626E-02 0.014289 0.607E-04 45.8866
17 -279.550864 0.511E-03 0.841031 0.564E-02 0.014284 0.504E-04 47.1603
18 -279.550948 0.489E-03 0.841784 0.537E-02 0.014294 0.486E-04 49.1065
19 -279.550922 0.437E-03 0.841481 0.462E-02 0.014292 0.466E-04 51.5791
20 -279.550926 0.414E-03 0.841303 0.438E-02 0.014293 0.442E-04 53.2054
22 -279.550865 0.385E-03 0.840717 0.400E-02 0.014287 0.422E-04 54.7742
23 -279.550944 0.376E-03 0.841397 0.388E-02 0.014297 0.416E-04 55.9214
24 -279.550946 0.360E-03 0.841513 0.371E-02 0.014296 0.398E-04 57.6264
26 -279.551136 0.361E-03 0.843423 0.359E-02 0.014316 0.412E-04 59.1057
27 -279.551278 0.375E-03 0.844773 0.371E-02 0.014331 0.422E-04 61.2253
28 -279.551395 0.380E-03 0.845832 0.373E-02 0.014344 0.428E-04 63.0087
29 -279.551312 0.376E-03 0.845303 0.364E-02 0.014331 0.436E-04 64.8023
30 -279.551371 0.368E-03 0.845913 0.357E-02 0.014335 0.424E-04 66.3696
31 -279.551541 0.393E-03 0.847477 0.375E-02 0.014354 0.452E-04 67.6944
32 -279.551484 0.385E-03 0.847023 0.366E-02 0.014347 0.444E-04 69.1385
33 -279.551602 0.350E-03 0.847964 0.332E-02 0.014362 0.412E-04 70.4169
34 -279.551642 0.342E-03 0.848152 0.323E-02 0.014368 0.405E-04 72.1663
36 -279.551646 0.296E-03 0.848174 0.288E-02 0.014368 0.343E-04 74.1107
38 -279.551564 0.297E-03 0.847524 0.287E-02 0.014357 0.348E-04 75.3839
40 -279.551537 0.282E-03 0.847750 0.272E-02 0.014347 0.338E-04 76.7513
41 -279.551580 0.274E-03 0.848007 0.266E-02 0.014354 0.323E-04 78.3743
42 -279.551576 0.268E-03 0.848021 0.259E-02 0.014352 0.316E-04 79.9258
43 -279.551590 0.262E-03 0.848228 0.254E-02 0.014353 0.309E-04 81.6888
45 -279.551585 0.253E-03 0.848217 0.240E-02 0.014352 0.310E-04 83.4432
47 -279.551733 0.220E-03 0.849359 0.217E-02 0.014372 0.263E-04 85.3039
49 -279.551739 0.224E-03 0.849236 0.218E-02 0.014374 0.265E-04 86.5983
50 -279.551735 0.219E-03 0.849320 0.213E-02 0.014372 0.260E-04 87.9263
52 -279.551703 0.215E-03 0.848844 0.209E-02 0.014370 0.256E-04 89.4259
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.437495196208376E-002
-------
.. >>>>> [ RES MEM : 4.980270 GB ] [ VIRT MEM : 16.372684 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 210.614137 s ] [ CPU TIME: 25927.878447 s ] <<<<< ..
* Number of generators 163836
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.980270 GB ] [ VIRT MEM : 16.372684 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 210.664785 s ] [ CPU TIME: 25934.358735 s ] <<<<< ..
* Number of selectors 163836
* pt2_n_tasks_max 17
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8723663608289856
Summary at N_det = 163840
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -279.44392123
# PT2 -0.10783537 0.00021792
# rPT2 -0.10630721 0.00021483
#
# E+PT2 -279.55175660 0.00021792
# E+rPT2 -279.55022844 0.00021483
# ============ =============================
N_det = 163840
N_states = 1
* State 1
< S^2 > = 3.033047392712932E-003
E = -279.443921228853
Variance = 0.849432322456287 +/- 2.132658630716178E-003
PT norm = 0.119895587750691 +/- 1.063463992102582E-004
PT2 = -0.107835374324509 +/- 2.179216032327597E-004
rPT2 = -0.106307213240948 +/- 2.148333836627557E-004
E+PT2 = -279.551756603177 +/- 2.179216032327597E-004
E+rPT2 = -279.550228442094 +/- 2.148333836627557E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.107726414916
Ven = -1076.38101749401
Vee = 305.757065815662
Vecp = 0.000000000000000E+000
T = 279.072304034578
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1182 -279.63098187
-0.1341 -279.62671860
-0.1575 -279.62093193
-0.1903 -279.61587873
-0.2295 -279.61176117
-0.2752 -279.60698659
-0.3258 -279.60170091
=========== ===================
* Number of unique alpha determinants 47726
* Number of unique beta determinants 47729
.. >>>>> [ RES MEM : 3.022747 GB ] [ VIRT MEM : 14.303356 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 212.675920 s ] [ CPU TIME: 26190.721428 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) 0.7096543088555336
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -279.4439212289 0.003033 0.257E-02
1 -279.4603379252 0.002606 0.259E-03
2 -279.4607952390 0.002713 0.416E-04
3 -279.4608835668 0.002757 0.298E-05
4 -279.4608978252 0.002758 0.407E-06
5 -279.4609002982 0.002762 0.796E-07
6 -279.4609007857 0.002764 0.165E-07
7 -279.4609008851 0.002764 0.284E-08
8 -279.4609009009 0.002763 0.464E-09
9 -279.4609009035 0.002763 0.779E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.315960 GB ] [ VIRT MEM : 14.716057 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 226.777223 s ] [ CPU TIME: 27996.686414 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.998581 GB ] [ VIRT MEM : 14.286358 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 226.805310 s ] [ CPU TIME: 28000.280918 s ] <<<<< ..
* Energy of state 1 -279.4609009035124
* S^2 of state 1 0.2763236361922993E-02
* Saved determinants 327680
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.987637 GB ] [ VIRT MEM : 14.282448 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 228.646347 s ] [ CPU TIME: 28087.576012 s ] <<<<< ..
* Number of generators 327676
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.986328 GB ] [ VIRT MEM : 14.273643 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 228.779886 s ] [ CPU TIME: 28104.668910 s ] <<<<< ..
* Number of selectors 327676
* pt2_n_tasks_max 33
* PT2 Energy denominator -279.4609009035124
.. >>>>> [ RES MEM : 3.013515 GB ] [ VIRT MEM : 14.301971 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 228.863190 s ] [ CPU TIME: 28115.331713 s ] <<<<< ..
* Number of generators 327676
* Number of comb teeth 100
.. >>>>> [ RES MEM : 3.013657 GB ] [ VIRT MEM : 14.301971 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 228.868026 s ] [ CPU TIME: 28115.950196 s ] <<<<< ..
* Number of selectors 327676
* pt2_n_tasks_max 33
* Number of tasks 373004
* Number of fragmented tasks 8567
* Number of threads for PT2 128
* Memory (Gb) 6.297268295735121
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -279.557697 0.657E-03 0.781270 0.694E-02 0.012478 0.811E-04 41.6428
4 -279.556671 0.134E-02 0.771603 0.124E-01 0.012363 0.159E-03 50.8928
5 -279.556518 0.102E-02 0.768510 0.997E-02 0.012367 0.120E-03 57.1646
6 -279.556456 0.826E-03 0.767036 0.817E-02 0.012372 0.971E-04 65.8180
7 -279.556430 0.692E-03 0.767686 0.688E-02 0.012357 0.828E-04 71.3827
8 -279.556434 0.576E-03 0.767706 0.569E-02 0.012356 0.714E-04 78.7707
9 -279.556429 0.502E-03 0.767986 0.500E-02 0.012351 0.615E-04 85.3499
10 -279.556811 0.598E-03 0.772642 0.658E-02 0.012380 0.620E-04 87.2145
11 -279.556831 0.541E-03 0.772385 0.596E-02 0.012388 0.560E-04 89.6591
12 -279.557116 0.593E-03 0.775707 0.648E-02 0.012410 0.602E-04 94.5044
13 -279.557463 0.650E-03 0.778550 0.662E-02 0.012455 0.722E-04 96.9223
14 -279.557677 0.680E-03 0.780166 0.668E-02 0.012486 0.779E-04 100.3415
15 -279.557875 0.664E-03 0.782572 0.667E-02 0.012500 0.739E-04 102.9218
17 -279.558021 0.626E-03 0.783803 0.615E-02 0.012517 0.710E-04 105.9408
18 -279.557712 0.668E-03 0.780726 0.658E-02 0.012486 0.742E-04 108.8490
19 -279.557810 0.612E-03 0.781389 0.606E-02 0.012499 0.687E-04 114.5696
20 -279.557804 0.580E-03 0.781548 0.574E-02 0.012495 0.653E-04 119.0705
22 -279.557418 0.596E-03 0.778495 0.556E-02 0.012444 0.705E-04 121.8044
23 -279.557496 0.575E-03 0.779085 0.534E-02 0.012455 0.681E-04 124.1308
24 -279.557485 0.549E-03 0.778992 0.509E-02 0.012455 0.645E-04 126.4310
25 -279.557325 0.550E-03 0.777563 0.509E-02 0.012436 0.646E-04 128.0115
26 -279.557357 0.536E-03 0.777359 0.495E-02 0.012447 0.630E-04 129.4842
27 -279.557486 0.532E-03 0.778348 0.487E-02 0.012464 0.631E-04 134.2386
28 -279.557581 0.521E-03 0.779147 0.476E-02 0.012476 0.618E-04 139.0890
29 -279.557779 0.541E-03 0.781075 0.499E-02 0.012497 0.633E-04 142.7024
30 -279.558146 0.640E-03 0.784695 0.604E-02 0.012536 0.728E-04 146.4280
31 -279.558174 0.619E-03 0.784827 0.584E-02 0.012542 0.707E-04 148.2518
32 -279.558060 0.628E-03 0.783639 0.594E-02 0.012531 0.711E-04 152.3127
33 -279.558165 0.617E-03 0.784678 0.585E-02 0.012542 0.699E-04 154.5650
34 -279.558175 0.563E-03 0.784814 0.536E-02 0.012542 0.637E-04 157.5452
35 -279.558218 0.548E-03 0.785025 0.520E-02 0.012550 0.623E-04 159.1213
36 -279.558131 0.540E-03 0.784358 0.510E-02 0.012538 0.617E-04 160.7463
37 -279.558134 0.525E-03 0.784503 0.496E-02 0.012536 0.601E-04 162.2716
39 -279.558166 0.520E-03 0.784857 0.488E-02 0.012539 0.600E-04 165.7385
40 -279.558255 0.518E-03 0.785812 0.485E-02 0.012547 0.599E-04 166.7585
41 -279.558261 0.490E-03 0.785764 0.464E-02 0.012548 0.560E-04 169.4142
42 -279.558218 0.480E-03 0.785462 0.454E-02 0.012542 0.550E-04 172.6295
43 -279.558233 0.469E-03 0.785632 0.444E-02 0.012543 0.537E-04 175.4311
44 -279.558304 0.477E-03 0.786262 0.446E-02 0.012551 0.550E-04 176.4871
45 -279.558214 0.474E-03 0.785406 0.445E-02 0.012541 0.547E-04 178.1579
47 -279.558161 0.433E-03 0.784669 0.418E-02 0.012538 0.483E-04 181.7293
48 -279.558265 0.437E-03 0.785593 0.420E-02 0.012551 0.490E-04 183.3345
49 -279.558184 0.425E-03 0.784903 0.410E-02 0.012540 0.472E-04 184.6262
50 -279.558162 0.416E-03 0.784600 0.403E-02 0.012539 0.463E-04 186.7491
51 -279.558171 0.421E-03 0.784574 0.410E-02 0.012542 0.462E-04 188.4530
52 -279.558214 0.415E-03 0.785039 0.405E-02 0.012546 0.455E-04 189.8747
54 -279.558152 0.404E-03 0.784520 0.392E-02 0.012538 0.444E-04 192.4973
55 -279.558047 0.410E-03 0.783507 0.398E-02 0.012527 0.450E-04 193.8433
58 -279.558001 0.373E-03 0.783238 0.357E-02 0.012520 0.419E-04 196.4448
60 -279.557956 0.357E-03 0.782730 0.341E-02 0.012516 0.402E-04 198.5060
62 -279.557996 0.329E-03 0.783036 0.320E-02 0.012521 0.362E-04 200.2530
63 -279.558033 0.325E-03 0.783355 0.317E-02 0.012525 0.358E-04 201.7704
67 -279.558084 0.317E-03 0.783722 0.309E-02 0.012532 0.348E-04 203.8144
69 -279.558095 0.285E-03 0.783675 0.284E-02 0.012535 0.307E-04 205.8688
71 -279.558080 0.280E-03 0.783538 0.279E-02 0.012533 0.301E-04 207.4430
73 -279.558114 0.273E-03 0.783760 0.271E-02 0.012538 0.295E-04 208.6781
74 -279.558066 0.266E-03 0.783236 0.264E-02 0.012534 0.287E-04 210.4996
76 -279.558045 0.260E-03 0.783093 0.258E-02 0.012531 0.281E-04 211.8166
77 -279.558038 0.257E-03 0.782965 0.255E-02 0.012531 0.277E-04 213.8501
78 -279.558037 0.253E-03 0.782876 0.252E-02 0.012532 0.274E-04 215.1691
80 -279.558024 0.249E-03 0.782879 0.247E-02 0.012529 0.270E-04 217.2037
82 -279.558045 0.235E-03 0.783062 0.236E-02 0.012531 0.251E-04 218.9482
84 -279.558088 0.236E-03 0.783429 0.237E-02 0.012536 0.251E-04 220.7920
85 -279.558096 0.233E-03 0.783520 0.234E-02 0.012537 0.249E-04 221.8575
86 -279.558111 0.231E-03 0.783672 0.232E-02 0.012538 0.246E-04 222.8874
87 -279.558105 0.228E-03 0.783560 0.230E-02 0.012538 0.243E-04 224.3125
89 -279.558096 0.219E-03 0.783644 0.225E-02 0.012535 0.229E-04 225.6089
91 -279.558043 0.218E-03 0.783134 0.223E-02 0.012529 0.228E-04 227.4900
92 -279.558059 0.216E-03 0.783326 0.221E-02 0.012530 0.226E-04 228.5398
94 -279.558020 0.208E-03 0.782898 0.215E-02 0.012527 0.216E-04 230.3622
96 -279.558064 0.209E-03 0.783422 0.216E-02 0.012531 0.216E-04 231.6131
97 -279.558036 0.208E-03 0.783122 0.216E-02 0.012528 0.215E-04 233.5107
100 -279.558055 0.203E-03 0.783366 0.211E-02 0.012530 0.209E-04 234.8777
103 -279.558018 0.195E-03 0.782892 0.203E-02 0.012527 0.203E-04 236.8715
104 -279.558020 0.193E-03 0.782904 0.201E-02 0.012528 0.201E-04 238.1964
105 -279.558038 0.192E-03 0.783139 0.200E-02 0.012529 0.200E-04 239.9119
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.252865841571967E-002
-------
.. >>>>> [ RES MEM : 6.822929 GB ] [ VIRT MEM : 18.471947 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 470.204084 s ] [ CPU TIME: 58876.682523 s ] <<<<< ..
* Number of generators 327676
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 6.822929 GB ] [ VIRT MEM : 18.471947 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 470.233229 s ] [ CPU TIME: 58880.411763 s ] <<<<< ..
* Number of selectors 327676
* pt2_n_tasks_max 33
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8857332485289008
Summary at N_det = 327680
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -279.46090090
# PT2 -0.09712988 0.00019055
# rPT2 -0.09592803 0.00018819
#
# E+PT2 -279.55803078 0.00019055
# E+rPT2 -279.55682893 0.00018819
# ============ =============================
N_det = 327680
N_states = 1
* State 1
< S^2 > = 2.763236361922993E-003
E = -279.460900903512
Variance = 0.783056642797377 +/- 1.982788263925635E-003
PT norm = 0.111931489830698 +/- 8.853470915048226E-005
PT2 = -9.712987747222880E-002 +/- 1.905505911691874E-004
rPT2 = -9.592802797720876E-002 +/- 1.881927880118846E-004
E+PT2 = -279.558030780985 +/- 1.905505911691874E-004
E+rPT2 = -279.556828931490 +/- 1.881927880118846E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.107726414916
Ven = -1076.36665739090
Vee = 305.709590315552
Vecp = 0.000000000000000E+000
T = 279.088439756922
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1063 -279.61783294
-0.1182 -279.62452972
-0.1341 -279.62475222
-0.1575 -279.62138771
-0.1903 -279.61725649
-0.2295 -279.61347238
-0.2752 -279.60905477
=========== ===================
* Number of unique alpha determinants 79561
* Number of unique beta determinants 79562
.. >>>>> [ RES MEM : 3.588402 GB ] [ VIRT MEM : 14.831829 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 474.973084 s ] [ CPU TIME: 59470.128018 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) 1.335728000849485
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -279.4609009035 0.002763 0.209E-02
1 -279.4754692977 0.002637 0.260E-03
2 -279.4758572587 0.002754 0.294E-04
3 -279.4759352046 0.002812 0.253E-05
4 -279.4759491511 0.002822 0.450E-06
5 -279.4759521379 0.002829 0.106E-06
6 -279.4759528130 0.002833 0.217E-07
7 -279.4759529496 0.002834 0.366E-08
8 -279.4759529712 0.002833 0.614E-09
9 -279.4759529748 0.002833 0.106E-09
10 -279.4759529754 0.002833 0.196E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.322186 GB ] [ VIRT MEM : 15.768497 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 512.338458 s ] [ CPU TIME: 64249.989732 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.658089 GB ] [ VIRT MEM : 14.909111 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 512.417354 s ] [ CPU TIME: 64260.088009 s ] <<<<< ..
* Energy of state 1 -279.4759529754493
* S^2 of state 1 0.2832999658331818E-02
* Saved determinants 655360
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 3.640648 GB ] [ VIRT MEM : 14.903885 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 516.827501 s ] [ CPU TIME: 64397.840104 s ] <<<<< ..
* Number of generators 655343
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.527828 GB ] [ VIRT MEM : 14.770336 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 517.120021 s ] [ CPU TIME: 64435.280895 s ] <<<<< ..
* Number of selectors 655343
* pt2_n_tasks_max 66
* PT2 Energy denominator -279.4759529754493
.. >>>>> [ RES MEM : 3.611210 GB ] [ VIRT MEM : 14.857815 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 517.275045 s ] [ CPU TIME: 64455.123679 s ] <<<<< ..
* Number of generators 655343
* Number of comb teeth 100
.. >>>>> [ RES MEM : 3.611210 GB ] [ VIRT MEM : 14.857815 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 517.284214 s ] [ CPU TIME: 64456.297737 s ] <<<<< ..
* Number of selectors 655343
* pt2_n_tasks_max 66
* Number of tasks 742117
* Number of fragmented tasks 9140
* Number of threads for PT2 128
* Memory (Gb) 12.58518630865961
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -279.561216 0.198E-02 0.694909 0.118E-01 0.010797 0.337E-03 97.0365
4 -279.561689 0.129E-02 0.698984 0.820E-02 0.010860 0.212E-03 118.2191
5 -279.562371 0.122E-02 0.706052 0.977E-02 0.010925 0.175E-03 136.1241
6 -279.562886 0.112E-02 0.710941 0.941E-02 0.010988 0.155E-03 156.4041
7 -279.563330 0.105E-02 0.714653 0.878E-02 0.011044 0.143E-03 170.7960
8 -279.562813 0.107E-02 0.709764 0.943E-02 0.010986 0.137E-03 188.2476
9 -279.563171 0.102E-02 0.713455 0.910E-02 0.011022 0.127E-03 206.3654
10 -279.563403 0.891E-03 0.714571 0.777E-02 0.011062 0.115E-03 209.9525
11 -279.563733 0.848E-03 0.717570 0.745E-02 0.011102 0.109E-03 215.1329
12 -279.563813 0.772E-03 0.718336 0.679E-02 0.011109 0.990E-04 228.8497
13 -279.563674 0.723E-03 0.717957 0.625E-02 0.011080 0.955E-04 232.7122
14 -279.563775 0.680E-03 0.719408 0.605E-02 0.011085 0.883E-04 242.9800
15 -279.563569 0.655E-03 0.717715 0.585E-02 0.011057 0.846E-04 251.9227
17 -279.563614 0.594E-03 0.718069 0.532E-02 0.011062 0.763E-04 256.8900
18 -279.563940 0.668E-03 0.721394 0.635E-02 0.011097 0.803E-04 265.5558
19 -279.564109 0.654E-03 0.723528 0.638E-02 0.011108 0.768E-04 278.2745
20 -279.564122 0.620E-03 0.724013 0.607E-02 0.011105 0.729E-04 290.3537
21 -279.564235 0.600E-03 0.725425 0.596E-02 0.011113 0.689E-04 292.2517
22 -279.564495 0.629E-03 0.728435 0.644E-02 0.011137 0.698E-04 298.1500
23 -279.564379 0.612E-03 0.727332 0.626E-02 0.011123 0.680E-04 302.3111
24 -279.564611 0.630E-03 0.729376 0.641E-02 0.011152 0.692E-04 310.2061
25 -279.564688 0.609E-03 0.730043 0.618E-02 0.011162 0.671E-04 314.5916
26 -279.564492 0.617E-03 0.728333 0.618E-02 0.011138 0.689E-04 316.8560
27 -279.564346 0.623E-03 0.726832 0.622E-02 0.011123 0.696E-04 329.3220
28 -279.564510 0.623E-03 0.728603 0.626E-02 0.011138 0.688E-04 341.2525
29 -279.564489 0.601E-03 0.728763 0.604E-02 0.011130 0.668E-04 350.4027
30 -279.564431 0.584E-03 0.727910 0.589E-02 0.011128 0.645E-04 361.2012
31 -279.564347 0.571E-03 0.727325 0.573E-02 0.011116 0.636E-04 365.2290
32 -279.564416 0.586E-03 0.728225 0.585E-02 0.011121 0.655E-04 373.6267
33 -279.564393 0.569E-03 0.728106 0.567E-02 0.011117 0.636E-04 377.6398
34 -279.564375 0.552E-03 0.728362 0.550E-02 0.011109 0.622E-04 387.5932
35 -279.564607 0.583E-03 0.730805 0.586E-02 0.011132 0.646E-04 392.7594
36 -279.564574 0.568E-03 0.730536 0.570E-02 0.011127 0.629E-04 398.7299
37 -279.564531 0.560E-03 0.730108 0.562E-02 0.011122 0.617E-04 400.5690
38 -279.564559 0.545E-03 0.730875 0.553E-02 0.011119 0.602E-04 403.8577
39 -279.564505 0.534E-03 0.730468 0.540E-02 0.011112 0.590E-04 408.5374
40 -279.564517 0.521E-03 0.730639 0.527E-02 0.011112 0.576E-04 414.4117
41 -279.564519 0.498E-03 0.730275 0.511E-02 0.011118 0.542E-04 420.6462
42 -279.564547 0.487E-03 0.730136 0.499E-02 0.011126 0.535E-04 432.2290
43 -279.564517 0.476E-03 0.729766 0.489E-02 0.011124 0.523E-04 437.0898
44 -279.564465 0.468E-03 0.729196 0.481E-02 0.011119 0.513E-04 438.3701
45 -279.564532 0.460E-03 0.729611 0.472E-02 0.011130 0.506E-04 444.0542
46 -279.564473 0.451E-03 0.728961 0.470E-02 0.011124 0.480E-04 445.0790
47 -279.564435 0.443E-03 0.728615 0.461E-02 0.011120 0.472E-04 453.1235
48 -279.564463 0.417E-03 0.729076 0.437E-02 0.011122 0.446E-04 455.8361
49 -279.564555 0.419E-03 0.730037 0.438E-02 0.011131 0.446E-04 460.4962
50 -279.564574 0.415E-03 0.730464 0.437E-02 0.011130 0.437E-04 464.9538
51 -279.564590 0.407E-03 0.730582 0.428E-02 0.011132 0.429E-04 470.2586
52 -279.564572 0.400E-03 0.730465 0.420E-02 0.011129 0.421E-04 474.3280
53 -279.564564 0.392E-03 0.730227 0.413E-02 0.011131 0.414E-04 476.7889
54 -279.564632 0.391E-03 0.730863 0.410E-02 0.011138 0.413E-04 482.0791
55 -279.564610 0.365E-03 0.730538 0.388E-02 0.011137 0.383E-04 488.2931
58 -279.564673 0.358E-03 0.730716 0.379E-02 0.011150 0.378E-04 491.8197
60 -279.564588 0.345E-03 0.729656 0.369E-02 0.011143 0.360E-04 495.3118
61 -279.564603 0.340E-03 0.729917 0.364E-02 0.011143 0.354E-04 497.7467
62 -279.564573 0.335E-03 0.729583 0.360E-02 0.011141 0.349E-04 502.7782
63 -279.564594 0.331E-03 0.729862 0.355E-02 0.011142 0.344E-04 506.1200
65 -279.564557 0.310E-03 0.729645 0.339E-02 0.011136 0.305E-04 509.3281
67 -279.564592 0.302E-03 0.730023 0.330E-02 0.011139 0.297E-04 511.4027
68 -279.564642 0.301E-03 0.730558 0.330E-02 0.011144 0.297E-04 515.5229
69 -279.564657 0.297E-03 0.730629 0.325E-02 0.011146 0.294E-04 518.9618
71 -279.564758 0.320E-03 0.731775 0.349E-02 0.011155 0.315E-04 523.9107
73 -279.564763 0.309E-03 0.731924 0.339E-02 0.011155 0.299E-04 525.5508
74 -279.564748 0.305E-03 0.731759 0.335E-02 0.011154 0.295E-04 530.3726
75 -279.564723 0.302E-03 0.731436 0.332E-02 0.011152 0.292E-04 532.8928
76 -279.564696 0.299E-03 0.731181 0.328E-02 0.011149 0.289E-04 535.0528
77 -279.564712 0.296E-03 0.731423 0.325E-02 0.011150 0.286E-04 540.1467
78 -279.564653 0.290E-03 0.731071 0.319E-02 0.011140 0.280E-04 543.0129
79 -279.564632 0.287E-03 0.730956 0.316E-02 0.011137 0.278E-04 545.4120
80 -279.564611 0.284E-03 0.730709 0.313E-02 0.011135 0.275E-04 548.9775
81 -279.564591 0.282E-03 0.730548 0.309E-02 0.011133 0.273E-04 550.1605
82 -279.564596 0.278E-03 0.730668 0.305E-02 0.011132 0.270E-04 554.0739
84 -279.564578 0.273E-03 0.730568 0.300E-02 0.011130 0.268E-04 557.7977
85 -279.564547 0.271E-03 0.730290 0.297E-02 0.011126 0.267E-04 560.4283
86 -279.564530 0.269E-03 0.730178 0.294E-02 0.011123 0.266E-04 564.3312
87 -279.564543 0.266E-03 0.730357 0.291E-02 0.011124 0.263E-04 567.1445
89 -279.564472 0.265E-03 0.729669 0.289E-02 0.011116 0.263E-04 570.6544
91 -279.564443 0.262E-03 0.729260 0.286E-02 0.011115 0.261E-04 576.3946
92 -279.564480 0.262E-03 0.729703 0.287E-02 0.011118 0.259E-04 580.5189
93 -279.564483 0.259E-03 0.729750 0.284E-02 0.011118 0.257E-04 582.3808
94 -279.564499 0.254E-03 0.729809 0.280E-02 0.011120 0.247E-04 583.7118
95 -279.564556 0.257E-03 0.730394 0.283E-02 0.011126 0.250E-04 584.7587
96 -279.564551 0.255E-03 0.730309 0.281E-02 0.011126 0.248E-04 587.2810
97 -279.564600 0.257E-03 0.730795 0.282E-02 0.011131 0.251E-04 590.3315
98 -279.564595 0.254E-03 0.730729 0.279E-02 0.011130 0.248E-04 592.7709
100 -279.564590 0.249E-03 0.730697 0.274E-02 0.011130 0.243E-04 594.5684
101 -279.564578 0.244E-03 0.730472 0.266E-02 0.011131 0.241E-04 597.0650
103 -279.564525 0.243E-03 0.729857 0.265E-02 0.011126 0.239E-04 599.9792
104 -279.564512 0.241E-03 0.729715 0.263E-02 0.011125 0.237E-04 605.8031
105 -279.564532 0.239E-03 0.729866 0.261E-02 0.011128 0.236E-04 609.0382
107 -279.564524 0.236E-03 0.729804 0.257E-02 0.011126 0.233E-04 610.7153
110 -279.564555 0.236E-03 0.730134 0.257E-02 0.011129 0.233E-04 615.6377
111 -279.564534 0.239E-03 0.729932 0.257E-02 0.011127 0.240E-04 617.7203
112 -279.564530 0.237E-03 0.729939 0.254E-02 0.011126 0.238E-04 620.4442
113 -279.564512 0.235E-03 0.729767 0.253E-02 0.011124 0.237E-04 621.8969
114 -279.564509 0.233E-03 0.729686 0.251E-02 0.011125 0.235E-04 625.9558
115 -279.564513 0.231E-03 0.729778 0.249E-02 0.011124 0.233E-04 627.8231
118 -279.564536 0.226E-03 0.730059 0.244E-02 0.011126 0.228E-04 630.6693
120 -279.564516 0.223E-03 0.729785 0.240E-02 0.011125 0.225E-04 635.4880
122 -279.564472 0.222E-03 0.729426 0.238E-02 0.011119 0.225E-04 638.8715
123 -279.564501 0.217E-03 0.729798 0.237E-02 0.011121 0.214E-04 642.1089
124 -279.564478 0.217E-03 0.729560 0.236E-02 0.011119 0.213E-04 646.7000
125 -279.564466 0.215E-03 0.729432 0.235E-02 0.011118 0.212E-04 650.5339
126 -279.564489 0.215E-03 0.729712 0.235E-02 0.011120 0.211E-04 655.1038
128 -279.564534 0.214E-03 0.730221 0.234E-02 0.011123 0.209E-04 657.9009
129 -279.564533 0.212E-03 0.730167 0.232E-02 0.011123 0.208E-04 659.4970
131 -279.564521 0.211E-03 0.729998 0.228E-02 0.011123 0.209E-04 663.7416
134 -279.564521 0.207E-03 0.729954 0.224E-02 0.011123 0.205E-04 666.1327
135 -279.564536 0.206E-03 0.730079 0.223E-02 0.011125 0.204E-04 668.4381
136 -279.564563 0.206E-03 0.730421 0.224E-02 0.011127 0.204E-04 670.2920
137 -279.564546 0.205E-03 0.730235 0.223E-02 0.011126 0.203E-04 674.5649
138 -279.564547 0.199E-03 0.730277 0.219E-02 0.011126 0.196E-04 677.0085
141 -279.564523 0.197E-03 0.729894 0.216E-02 0.011125 0.193E-04 680.2104
142 -279.564529 0.195E-03 0.729914 0.215E-02 0.011126 0.192E-04 683.5092
143 -279.564522 0.194E-03 0.729872 0.213E-02 0.011125 0.191E-04 686.0234
144 -279.564528 0.193E-03 0.729932 0.212E-02 0.011126 0.189E-04 687.6418
146 -279.564553 0.191E-03 0.730189 0.210E-02 0.011128 0.188E-04 690.0493
147 -279.564545 0.190E-03 0.730041 0.208E-02 0.011128 0.189E-04 694.4910
149 -279.564563 0.189E-03 0.730228 0.206E-02 0.011130 0.189E-04 697.5437
151 -279.564567 0.187E-03 0.730212 0.203E-02 0.011131 0.186E-04 699.9663
152 -279.564573 0.186E-03 0.730280 0.202E-02 0.011132 0.185E-04 704.0138
153 -279.564555 0.185E-03 0.730029 0.202E-02 0.011131 0.184E-04 706.1384
154 -279.564549 0.183E-03 0.729921 0.200E-02 0.011131 0.181E-04 710.3330
155 -279.564545 0.182E-03 0.729853 0.199E-02 0.011131 0.180E-04 713.4848
156 -279.564525 0.182E-03 0.729620 0.199E-02 0.011129 0.179E-04 714.9622
157 -279.564523 0.181E-03 0.729576 0.198E-02 0.011129 0.178E-04 716.2030
158 -279.564511 0.180E-03 0.729472 0.197E-02 0.011128 0.177E-04 718.5208
159 -279.564534 0.178E-03 0.729773 0.195E-02 0.011129 0.174E-04 720.7242
160 -279.564525 0.177E-03 0.729654 0.194E-02 0.011129 0.173E-04 723.1055
161 -279.564521 0.176E-03 0.729633 0.193E-02 0.011128 0.172E-04 724.1918
162 -279.564514 0.175E-03 0.729527 0.192E-02 0.011128 0.171E-04 725.2348
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.112794687818784E-002
-------
.. >>>>> [ RES MEM : 3.745071 GB ] [ VIRT MEM : 15.017578 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1245.801456 s ] [ CPU TIME: 156707.582707 s ] <<<<< ..
* Number of generators 655343
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.735306 GB ] [ VIRT MEM : 14.998272 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1245.875010 s ] [ CPU TIME: 156716.996144 s ] <<<<< ..
* Number of selectors 655343
* pt2_n_tasks_max 66
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8964964196284616
Summary at N_det = 655360
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -279.47595298
# PT2 -0.08856151 0.00017511
# rPT2 -0.08758684 0.00017318
#
# E+PT2 -279.56451448 0.00017511
# E+rPT2 -279.56353982 0.00017318
# ============ =============================
N_det = 655360
N_states = 1
* State 1
< S^2 > = 2.832999658331818E-003
E = -279.475952975449
Variance = 0.729526912634380 +/- 1.920118998793848E-003
PT norm = 0.105489084166030 +/- 8.109808700352216E-005
PT2 = -8.856150584719565E-002 +/- 1.751067597527233E-004
rPT2 = -8.758684409883569E-002 +/- 1.731796260733941E-004
E+PT2 = -279.564514481297 +/- 1.751067597527233E-004
E+rPT2 = -279.563539819548 +/- 1.731796260733941E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.107726414916
Ven = -1076.36640143670
Vee = 305.673010754579
Vecp = 0.000000000000000E+000
T = 279.109711291759
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0959 -279.63400769
-0.1063 -279.62526883
-0.1182 -279.62636945
-0.1341 -279.62581583
-0.1575 -279.62283101
-0.1903 -279.61897216
-0.2295 -279.61529978
=========== ===================
* Number of unique alpha determinants 131644
* Number of unique beta determinants 131650
.. >>>>> [ RES MEM : 2.506195 GB ] [ VIRT MEM : 14.115570 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1256.593431 s ] [ CPU TIME: 158067.291483 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) 2.527103226631880
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -279.4759529754 0.002833 0.185E-02
1 -279.4896747777 0.002824 0.246E-03
2 -279.4900352645 0.002956 0.240E-04
3 -279.4901067106 0.003028 0.251E-05
4 -279.4901222909 0.003044 0.601E-06
5 -279.4901264811 0.003050 0.157E-06
6 -279.4901274926 0.003054 0.317E-07
7 -279.4901276941 0.003054 0.571E-08
8 -279.4901277283 0.003054 0.108E-08
9 -279.4901277348 0.003053 0.210E-09
10 -279.4901277361 0.003053 0.427E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.136131 GB ] [ VIRT MEM : 16.145878 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1350.101210 s ] [ CPU TIME: 169958.678571 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.807972 GB ] [ VIRT MEM : 14.427116 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1350.239543 s ] [ CPU TIME: 169974.366866 s ] <<<<< ..
* Energy of state 1 -279.4901277360775
* S^2 of state 1 0.3053218705515930E-02
* Saved determinants 1310720
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.487473 GB ] [ VIRT MEM : 14.094048 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1357.291542 s ] [ CPU TIME: 170147.591316 s ] <<<<< ..
* Number of generators 1310714
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.515705 GB ] [ VIRT MEM : 14.104797 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1357.721372 s ] [ CPU TIME: 170201.126794 s ] <<<<< ..
* Number of selectors 1310714
* pt2_n_tasks_max 132
* PT2 Energy denominator -279.4901277360775
.. >>>>> [ RES MEM : 2.705460 GB ] [ VIRT MEM : 14.309868 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1358.118978 s ] [ CPU TIME: 170252.018635 s ] <<<<< ..
* Number of generators 1310714
* Number of comb teeth 100
.. >>>>> [ RES MEM : 2.715279 GB ] [ VIRT MEM : 14.320614 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1358.140730 s ] [ CPU TIME: 170254.801395 s ] <<<<< ..
* Number of selectors 1310714
* pt2_n_tasks_max 132
* Number of tasks 1453631
* Number of fragmented tasks 9609
* Number of threads for PT2 128
* Memory (Gb) 25.16102361224592
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -279.570624 0.152E-02 0.670202 0.218E-01 0.009995 0.927E-04 470.7623
4 -279.570460 0.104E-02 0.668706 0.146E-01 0.009962 0.775E-04 575.0483
5 -279.570096 0.880E-03 0.665968 0.114E-01 0.009907 0.828E-04 663.4925
6 -279.569740 0.802E-03 0.665286 0.921E-02 0.009834 0.101E-03 757.3533
7 -279.569655 0.677E-03 0.663818 0.786E-02 0.009829 0.851E-04 815.0813
8 -279.569039 0.844E-03 0.657393 0.941E-02 0.009769 0.929E-04 899.2599
9 -279.569262 0.785E-03 0.660013 0.885E-02 0.009788 0.838E-04 983.6105
10 -279.569234 0.700E-03 0.660247 0.789E-02 0.009779 0.754E-04 997.9920
11 -279.569365 0.645E-03 0.660964 0.716E-02 0.009797 0.704E-04 1015.6456
12 -279.569980 0.925E-03 0.667590 0.101E-01 0.009853 0.915E-04 1063.2956
13 -279.570273 0.894E-03 0.669810 0.947E-02 0.009893 0.928E-04 1083.6764
14 -279.570392 0.842E-03 0.670990 0.896E-02 0.009904 0.867E-04 1141.2092
15 -279.570026 0.867E-03 0.667621 0.898E-02 0.009862 0.909E-04 1178.9589
16 -279.569885 0.822E-03 0.666474 0.847E-02 0.009845 0.867E-04 1182.5136
17 -279.569821 0.774E-03 0.665948 0.797E-02 0.009838 0.817E-04 1197.3940
18 -279.569722 0.736E-03 0.665126 0.755E-02 0.009825 0.781E-04 1234.5194
19 -279.569711 0.694E-03 0.664718 0.713E-02 0.009828 0.739E-04 1299.0386
20 -279.570031 0.733E-03 0.668171 0.761E-02 0.009858 0.764E-04 1354.0341
21 -279.570092 0.700E-03 0.669120 0.729E-02 0.009860 0.726E-04 1364.6357
22 -279.570145 0.667E-03 0.669976 0.698E-02 0.009863 0.699E-04 1382.9303
23 -279.570002 0.654E-03 0.668298 0.688E-02 0.009852 0.677E-04 1398.5462
24 -279.570055 0.628E-03 0.669047 0.663E-02 0.009855 0.648E-04 1425.9936
25 -279.569961 0.609E-03 0.668275 0.640E-02 0.009843 0.633E-04 1443.1536
26 -279.570171 0.622E-03 0.670114 0.642E-02 0.009869 0.661E-04 1457.5017
27 -279.570358 0.620E-03 0.671989 0.640E-02 0.009887 0.652E-04 1510.9811
28 -279.570372 0.597E-03 0.672180 0.617E-02 0.009888 0.628E-04 1557.7172
29 -279.570247 0.590E-03 0.670847 0.612E-02 0.009875 0.615E-04 1598.4401
30 -279.570322 0.575E-03 0.671531 0.595E-02 0.009883 0.599E-04 1637.8906
31 -279.570509 0.587E-03 0.673178 0.599E-02 0.009906 0.624E-04 1653.3769
32 -279.570489 0.569E-03 0.673226 0.580E-02 0.009901 0.606E-04 1691.5049
33 -279.570692 0.591E-03 0.675396 0.607E-02 0.009920 0.619E-04 1706.0679
34 -279.570710 0.573E-03 0.675144 0.589E-02 0.009928 0.605E-04 1751.6310
35 -279.570829 0.569E-03 0.676626 0.591E-02 0.009937 0.595E-04 1769.3947
36 -279.570902 0.558E-03 0.677462 0.580E-02 0.009943 0.582E-04 1789.7353
37 -279.570934 0.549E-03 0.677906 0.574E-02 0.009945 0.568E-04 1802.4772
38 -279.570910 0.535E-03 0.677541 0.559E-02 0.009945 0.553E-04 1815.0810
39 -279.570793 0.529E-03 0.676182 0.556E-02 0.009935 0.545E-04 1832.6581
40 -279.570978 0.549E-03 0.678137 0.576E-02 0.009953 0.561E-04 1849.9973
41 -279.570998 0.536E-03 0.678420 0.562E-02 0.009954 0.550E-04 1884.0247
42 -279.570859 0.542E-03 0.677037 0.566E-02 0.009939 0.557E-04 1910.3935
43 -279.570909 0.531E-03 0.677476 0.554E-02 0.009945 0.547E-04 1945.7331
44 -279.570930 0.512E-03 0.677722 0.538E-02 0.009947 0.521E-04 1953.9417
45 -279.570972 0.502E-03 0.678181 0.528E-02 0.009951 0.511E-04 1972.8060
46 -279.571042 0.496E-03 0.678760 0.519E-02 0.009960 0.508E-04 1980.3578
47 -279.570964 0.490E-03 0.677831 0.514E-02 0.009953 0.501E-04 2008.0180
48 -279.570977 0.480E-03 0.677873 0.504E-02 0.009955 0.490E-04 2021.7763
49 -279.570913 0.474E-03 0.677328 0.496E-02 0.009947 0.487E-04 2034.9791
50 -279.571007 0.486E-03 0.678271 0.506E-02 0.009957 0.502E-04 2054.3963
51 -279.571020 0.477E-03 0.678523 0.497E-02 0.009956 0.492E-04 2070.2091
52 -279.570964 0.471E-03 0.677961 0.490E-02 0.009951 0.486E-04 2085.8215
53 -279.570920 0.464E-03 0.677555 0.483E-02 0.009946 0.479E-04 2096.6285
54 -279.570780 0.461E-03 0.676282 0.478E-02 0.009929 0.483E-04 2109.9353
55 -279.570761 0.453E-03 0.676246 0.469E-02 0.009925 0.476E-04 2124.2927
56 -279.570798 0.447E-03 0.676850 0.465E-02 0.009927 0.468E-04 2136.2788
57 -279.570796 0.433E-03 0.676911 0.453E-02 0.009926 0.452E-04 2138.2761
58 -279.570725 0.432E-03 0.676042 0.454E-02 0.009920 0.447E-04 2152.2969
59 -279.570774 0.427E-03 0.676513 0.449E-02 0.009925 0.443E-04 2153.9618
60 -279.570779 0.411E-03 0.676617 0.434E-02 0.009925 0.424E-04 2163.7179
61 -279.570705 0.411E-03 0.675892 0.433E-02 0.009917 0.424E-04 2175.3925
62 -279.570732 0.405E-03 0.676171 0.427E-02 0.009920 0.418E-04 2183.3028
63 -279.570782 0.402E-03 0.676633 0.422E-02 0.009925 0.415E-04 2199.3329
64 -279.570705 0.385E-03 0.675659 0.408E-02 0.009920 0.387E-04 2201.9108
65 -279.570861 0.410E-03 0.677360 0.437E-02 0.009935 0.410E-04 2206.5216
67 -279.570937 0.413E-03 0.678105 0.441E-02 0.009943 0.412E-04 2216.0068
68 -279.570904 0.409E-03 0.677767 0.435E-02 0.009939 0.407E-04 2227.8819
69 -279.570847 0.407E-03 0.677194 0.433E-02 0.009933 0.406E-04 2237.2917
70 -279.570853 0.401E-03 0.677238 0.427E-02 0.009934 0.400E-04 2240.3059
71 -279.570885 0.396E-03 0.677658 0.423E-02 0.009936 0.395E-04 2254.2332
72 -279.570851 0.388E-03 0.677216 0.419E-02 0.009934 0.380E-04 2257.6584
73 -279.570843 0.383E-03 0.677133 0.413E-02 0.009933 0.375E-04 2260.0511
74 -279.570855 0.378E-03 0.677212 0.408E-02 0.009935 0.370E-04 2277.9798
75 -279.570819 0.375E-03 0.676800 0.404E-02 0.009932 0.366E-04 2281.1789
76 -279.570849 0.371E-03 0.677172 0.401E-02 0.009934 0.362E-04 2287.9644
77 -279.570879 0.365E-03 0.677497 0.395E-02 0.009937 0.355E-04 2303.1790
78 -279.570916 0.362E-03 0.678003 0.393E-02 0.009939 0.351E-04 2316.7765
79 -279.570959 0.360E-03 0.678541 0.392E-02 0.009942 0.348E-04 2319.5429
80 -279.570990 0.357E-03 0.678884 0.388E-02 0.009945 0.345E-04 2336.5508
81 -279.571027 0.355E-03 0.679384 0.387E-02 0.009948 0.342E-04 2337.8071
82 -279.571024 0.350E-03 0.679373 0.382E-02 0.009948 0.338E-04 2350.0735
83 -279.571043 0.347E-03 0.679523 0.378E-02 0.009951 0.335E-04 2352.2240
84 -279.571059 0.348E-03 0.679594 0.377E-02 0.009953 0.338E-04 2362.9719
85 -279.571000 0.349E-03 0.678892 0.379E-02 0.009948 0.338E-04 2373.8123
86 -279.570979 0.345E-03 0.678599 0.376E-02 0.009948 0.334E-04 2385.6813
87 -279.570940 0.344E-03 0.678183 0.374E-02 0.009944 0.332E-04 2398.8858
89 -279.570977 0.346E-03 0.678648 0.380E-02 0.009947 0.330E-04 2411.8949
91 -279.570966 0.341E-03 0.678811 0.377E-02 0.009942 0.324E-04 2426.6126
92 -279.570950 0.338E-03 0.678602 0.373E-02 0.009941 0.320E-04 2436.3319
93 -279.570928 0.335E-03 0.678327 0.370E-02 0.009939 0.317E-04 2445.0984
94 -279.570893 0.333E-03 0.677958 0.368E-02 0.009936 0.316E-04 2447.9887
95 -279.570919 0.332E-03 0.678190 0.366E-02 0.009939 0.317E-04 2453.4657
96 -279.570913 0.329E-03 0.678122 0.362E-02 0.009938 0.313E-04 2462.9801
97 -279.570907 0.325E-03 0.678124 0.358E-02 0.009937 0.310E-04 2477.3586
98 -279.570920 0.322E-03 0.678306 0.355E-02 0.009938 0.307E-04 2481.6065
99 -279.570908 0.319E-03 0.678139 0.352E-02 0.009937 0.304E-04 2483.4923
100 -279.570886 0.317E-03 0.677896 0.349E-02 0.009935 0.302E-04 2490.8124
101 -279.570868 0.314E-03 0.677757 0.346E-02 0.009932 0.300E-04 2492.7802
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104 -279.570806 0.307E-03 0.677027 0.337E-02 0.009927 0.291E-04 2525.5445
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324 -279.570537 0.164E-03 0.673894 0.183E-02 0.009904 0.153E-04 3756.6685
325 -279.570539 0.164E-03 0.673897 0.182E-02 0.009905 0.152E-04 3760.9925
327 -279.570541 0.164E-03 0.673878 0.182E-02 0.009905 0.152E-04 3764.0679
328 -279.570532 0.163E-03 0.673769 0.182E-02 0.009904 0.152E-04 3771.2822
329 -279.570524 0.162E-03 0.673738 0.181E-02 0.009903 0.150E-04 3777.0623
330 -279.570536 0.162E-03 0.673841 0.180E-02 0.009904 0.150E-04 3782.5425
331 -279.570529 0.161E-03 0.673765 0.180E-02 0.009904 0.149E-04 3785.6935
332 -279.570520 0.161E-03 0.673664 0.180E-02 0.009903 0.149E-04 3788.3549
333 -279.570545 0.163E-03 0.673954 0.181E-02 0.009905 0.150E-04 3790.6923
335 -279.570548 0.162E-03 0.674018 0.180E-02 0.009905 0.149E-04 3796.7559
338 -279.570539 0.160E-03 0.673914 0.179E-02 0.009904 0.148E-04 3799.1005
339 -279.570527 0.160E-03 0.673783 0.179E-02 0.009903 0.148E-04 3801.3650
340 -279.570524 0.160E-03 0.673753 0.178E-02 0.009903 0.148E-04 3803.6157
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
9.903280929898530E-003
-------
.. >>>>> [ RES MEM : 4.061764 GB ] [ VIRT MEM : 15.492931 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5167.203178 s ] [ CPU TIME: 655363.090147 s ] <<<<< ..
* Number of generators 1310714
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.061764 GB ] [ VIRT MEM : 15.492931 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5167.232642 s ] [ CPU TIME: 655366.861522 s ] <<<<< ..
* Number of selectors 1310714
* pt2_n_tasks_max 132
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9066072705771723
Summary at N_det = 1310720
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -279.49012774
# PT2 -0.08039804 0.00015939
# rPT2 -0.07960964 0.00015782
#
# E+PT2 -279.57052578 0.00015939
# E+rPT2 -279.56973738 0.00015782
# ============ =============================
N_det = 1310720
N_states = 1
* State 1
< S^2 > = 3.053218705515930E-003
E = -279.490127736078
Variance = 0.673764745162244 +/- 1.779646422361648E-003
PT norm = 9.951522963797316E-002 +/- 7.403218618523563E-005
PT2 = -8.039803908022627E-002 +/- 1.593871379918873E-004
rPT2 = -7.960964242654742E-002 +/- 1.578241609880967E-004
E+PT2 = -279.570525775158 +/- 1.593871379918873E-004
E+rPT2 = -279.569737378504 +/- 1.578241609880967E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.107726414916
Ven = -1076.37994538855
Vee = 305.645617458803
Vecp = 0.000000000000000E+000
T = 279.136473778754
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0876 -279.63158682
-0.0959 -279.63275813
-0.1063 -279.62798612
-0.1182 -279.62776633
-0.1341 -279.62688598
-0.1575 -279.62416620
-0.1903 -279.62053907
=========== ===================
* Number of unique alpha determinants 215332
* Number of unique beta determinants 215341
.. >>>>> [ RES MEM : 3.530807 GB ] [ VIRT MEM : 15.510502 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5193.547831 s ] [ CPU TIME: 658681.341138 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) 4.802329264581203
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -279.4901277361 0.003053 0.174E-02
1 -279.5035101928 0.003037 0.257E-03
2 -279.5038645973 0.003183 0.225E-04
3 -279.5039361539 0.003265 0.254E-05
4 -279.5039530048 0.003289 0.707E-06
5 -279.5039580994 0.003297 0.199E-06
6 -279.5039594416 0.003302 0.423E-07
7 -279.5039597270 0.003303 0.816E-08
8 -279.5039597785 0.003302 0.164E-08
9 -279.5039597887 0.003302 0.337E-09
10 -279.5039597907 0.003301 0.679E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 6.069466 GB ] [ VIRT MEM : 18.835453 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5445.906129 s ] [ CPU TIME: 690469.331536 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.335045 GB ] [ VIRT MEM : 15.312000 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5446.173202 s ] [ CPU TIME: 690488.798772 s ] <<<<< ..
* Energy of state 1 -279.5039597907124
* S^2 of state 1 0.3301441981700353E-02
* Saved determinants 2621440
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 3.115154 GB ] [ VIRT MEM : 15.086376 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5462.150171 s ] [ CPU TIME: 690765.921440 s ] <<<<< ..
* Number of generators 2621422
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.230206 GB ] [ VIRT MEM : 15.200645 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5462.895446 s ] [ CPU TIME: 690844.274853 s ] <<<<< ..
* Number of selectors 2621422
* pt2_n_tasks_max 263
* PT2 Energy denominator -279.5039597907124
.. >>>>> [ RES MEM : 3.641548 GB ] [ VIRT MEM : 15.643856 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5463.682023 s ] [ CPU TIME: 690944.953919 s ] <<<<< ..
* Number of generators 2621422
* Number of comb teeth 100
.. >>>>> [ RES MEM : 3.660881 GB ] [ VIRT MEM : 15.665344 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5463.721567 s ] [ CPU TIME: 690950.015194 s ] <<<<< ..
* Number of selectors 2621422
* pt2_n_tasks_max 263
* Number of tasks 2869551
* Number of fragmented tasks 10087
* Number of threads for PT2 128
* Memory (Gb) 50.31263072766364
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -279.579095 0.347E-02 0.651677 0.431E-01 0.008963 0.281E-03 1448.2309
4 -279.577523 0.295E-02 0.636307 0.340E-01 0.008799 0.265E-03 1764.3874
5 -279.577580 0.223E-02 0.635556 0.257E-01 0.008828 0.203E-03 2016.4239
6 -279.577402 0.180E-02 0.632795 0.209E-01 0.008817 0.164E-03 2310.4015
7 -279.576250 0.190E-02 0.620173 0.218E-01 0.008710 0.171E-03 2487.3574
8 -279.576768 0.171E-02 0.625372 0.195E-01 0.008760 0.155E-03 2741.1556
9 -279.576601 0.151E-02 0.623415 0.172E-01 0.008745 0.137E-03 2989.1787
10 -279.576270 0.139E-02 0.619418 0.159E-01 0.008718 0.125E-03 3026.9249
11 -279.576704 0.133E-02 0.623855 0.150E-01 0.008761 0.122E-03 3088.4727
12 -279.576634 0.121E-02 0.623521 0.136E-01 0.008751 0.111E-03 3228.3211
13 -279.576462 0.113E-02 0.621423 0.127E-01 0.008737 0.103E-03 3280.9263
14 -279.576692 0.106E-02 0.623314 0.118E-01 0.008764 0.987E-04 3448.5010
15 -279.576596 0.995E-03 0.622304 0.111E-01 0.008754 0.926E-04 3516.3690
16 -279.576718 0.938E-03 0.623633 0.104E-01 0.008765 0.873E-04 3531.9494
17 -279.576737 0.880E-03 0.623426 0.979E-02 0.008772 0.822E-04 3580.1287
18 -279.576667 0.832E-03 0.621910 0.935E-02 0.008777 0.775E-04 3696.1251
19 -279.576668 0.788E-03 0.621884 0.887E-02 0.008777 0.730E-04 3872.1407
20 -279.576529 0.760E-03 0.620155 0.859E-02 0.008765 0.702E-04 4050.8395
21 -279.576237 0.781E-03 0.616367 0.902E-02 0.008747 0.693E-04 4076.3719
22 -279.576167 0.746E-03 0.616113 0.858E-02 0.008733 0.673E-04 4138.9981
23 -279.576136 0.713E-03 0.616121 0.820E-02 0.008727 0.646E-04 4193.7327
24 -279.576028 0.691E-03 0.615207 0.790E-02 0.008714 0.631E-04 4277.1253
25 -279.576108 0.667E-03 0.615764 0.759E-02 0.008725 0.615E-04 4321.1839
26 -279.575982 0.653E-03 0.614324 0.743E-02 0.008714 0.601E-04 4356.9099
27 -279.576062 0.630E-03 0.614439 0.714E-02 0.008730 0.591E-04 4521.1654
28 -279.576229 0.630E-03 0.616376 0.715E-02 0.008743 0.585E-04 4643.9818
29 -279.576435 0.642E-03 0.618756 0.730E-02 0.008762 0.595E-04 4789.1956
30 -279.576403 0.621E-03 0.618178 0.708E-02 0.008762 0.575E-04 4903.5840
31 -279.576350 0.603E-03 0.617571 0.687E-02 0.008757 0.558E-04 4945.8118
32 -279.576400 0.586E-03 0.618277 0.669E-02 0.008760 0.541E-04 5066.7036
33 -279.576474 0.573E-03 0.619045 0.653E-02 0.008767 0.529E-04 5124.1297
34 -279.576540 0.563E-03 0.619531 0.639E-02 0.008775 0.524E-04 5257.2980
35 -279.576611 0.552E-03 0.620188 0.624E-02 0.008783 0.515E-04 5314.7700
36 -279.576580 0.535E-03 0.620165 0.604E-02 0.008777 0.504E-04 5360.1928
37 -279.576585 0.520E-03 0.620312 0.587E-02 0.008777 0.491E-04 5393.3076
38 -279.576691 0.517E-03 0.621282 0.580E-02 0.008788 0.490E-04 5429.7862
39 -279.576859 0.542E-03 0.623237 0.605E-02 0.008802 0.511E-04 5471.7863
40 -279.576903 0.530E-03 0.623446 0.590E-02 0.008809 0.502E-04 5521.7766
41 -279.576873 0.517E-03 0.623078 0.577E-02 0.008806 0.490E-04 5600.2595
42 -279.576817 0.502E-03 0.622655 0.563E-02 0.008798 0.471E-04 5670.7343
43 -279.576701 0.504E-03 0.621490 0.562E-02 0.008786 0.475E-04 5770.2536
44 -279.576764 0.496E-03 0.622091 0.552E-02 0.008793 0.469E-04 5795.9417
45 -279.576706 0.481E-03 0.621615 0.538E-02 0.008786 0.448E-04 5838.7119
46 -279.576749 0.472E-03 0.622035 0.528E-02 0.008790 0.441E-04 5861.3501
47 -279.576624 0.470E-03 0.620386 0.530E-02 0.008783 0.434E-04 5943.3653
48 -279.576595 0.461E-03 0.619895 0.521E-02 0.008782 0.424E-04 5976.5348
49 -279.576574 0.452E-03 0.619663 0.510E-02 0.008781 0.416E-04 6031.0842
50 -279.576509 0.453E-03 0.618880 0.513E-02 0.008775 0.415E-04 6084.6063
51 -279.576680 0.476E-03 0.620608 0.532E-02 0.008792 0.442E-04 6139.2076
52 -279.576621 0.471E-03 0.619918 0.526E-02 0.008787 0.437E-04 6180.6966
53 -279.576622 0.462E-03 0.620013 0.516E-02 0.008786 0.429E-04 6208.3947
54 -279.576615 0.453E-03 0.619961 0.507E-02 0.008785 0.421E-04 6251.6928
55 -279.576526 0.444E-03 0.618985 0.498E-02 0.008777 0.412E-04 6297.1870
56 -279.576546 0.437E-03 0.619390 0.491E-02 0.008777 0.405E-04 6306.2537
57 -279.576492 0.432E-03 0.618862 0.485E-02 0.008771 0.401E-04 6310.2562
58 -279.576452 0.427E-03 0.618605 0.477E-02 0.008766 0.398E-04 6346.3552
59 -279.576376 0.426E-03 0.617789 0.476E-02 0.008758 0.398E-04 6351.2993
60 -279.576303 0.422E-03 0.617221 0.469E-02 0.008749 0.397E-04 6369.8826
61 -279.576383 0.422E-03 0.618198 0.472E-02 0.008756 0.396E-04 6394.4542
62 -279.576404 0.416E-03 0.618400 0.465E-02 0.008758 0.390E-04 6417.7206
63 -279.576358 0.412E-03 0.617727 0.462E-02 0.008755 0.384E-04 6457.1908
64 -279.576337 0.406E-03 0.617701 0.455E-02 0.008752 0.380E-04 6460.5718
65 -279.576466 0.417E-03 0.619118 0.468E-02 0.008764 0.385E-04 6474.1795
67 -279.576524 0.407E-03 0.619607 0.456E-02 0.008770 0.377E-04 6499.4151
68 -279.576463 0.405E-03 0.618964 0.454E-02 0.008764 0.376E-04 6525.7005
69 -279.576442 0.400E-03 0.618784 0.447E-02 0.008762 0.371E-04 6556.7685
70 -279.576456 0.394E-03 0.618988 0.441E-02 0.008762 0.366E-04 6566.1601
71 -279.576491 0.390E-03 0.619413 0.437E-02 0.008766 0.362E-04 6602.5744
72 -279.576466 0.386E-03 0.619225 0.432E-02 0.008763 0.358E-04 6605.6991
73 -279.576469 0.381E-03 0.619188 0.426E-02 0.008764 0.353E-04 6623.5736
74 -279.576389 0.384E-03 0.618295 0.430E-02 0.008757 0.356E-04 6662.3152
75 -279.576396 0.379E-03 0.618280 0.424E-02 0.008759 0.352E-04 6678.4206
76 -279.576330 0.374E-03 0.617710 0.418E-02 0.008751 0.345E-04 6700.2039
77 -279.576272 0.373E-03 0.617096 0.417E-02 0.008745 0.346E-04 6742.6128
78 -279.576338 0.375E-03 0.617889 0.420E-02 0.008750 0.346E-04 6778.5028
79 -279.576303 0.371E-03 0.617524 0.416E-02 0.008746 0.344E-04 6780.6762
80 -279.576331 0.368E-03 0.617924 0.413E-02 0.008748 0.340E-04 6823.7168
81 -279.576273 0.368E-03 0.617315 0.412E-02 0.008742 0.341E-04 6835.6451
82 -279.576247 0.364E-03 0.617055 0.408E-02 0.008740 0.338E-04 6872.8407
84 -279.576232 0.353E-03 0.616824 0.398E-02 0.008739 0.324E-04 6908.4822
85 -279.576295 0.354E-03 0.617537 0.399E-02 0.008744 0.325E-04 6930.9260
86 -279.576351 0.355E-03 0.618079 0.398E-02 0.008750 0.327E-04 6967.1061
87 -279.576349 0.351E-03 0.617894 0.394E-02 0.008752 0.324E-04 6999.3304
88 -279.576294 0.351E-03 0.617328 0.394E-02 0.008746 0.325E-04 7002.6681
89 -279.576340 0.348E-03 0.617841 0.390E-02 0.008750 0.324E-04 7026.2387
90 -279.576309 0.345E-03 0.617519 0.387E-02 0.008747 0.321E-04 7034.5708
91 -279.576278 0.343E-03 0.617316 0.383E-02 0.008743 0.321E-04 7074.4880
92 -279.576249 0.340E-03 0.617110 0.379E-02 0.008739 0.320E-04 7096.1066
93 -279.576239 0.337E-03 0.616957 0.375E-02 0.008738 0.316E-04 7121.6967
94 -279.576214 0.334E-03 0.616736 0.372E-02 0.008736 0.314E-04 7127.6573
95 -279.576197 0.334E-03 0.616629 0.371E-02 0.008734 0.314E-04 7140.6644
96 -279.576189 0.330E-03 0.616514 0.368E-02 0.008733 0.311E-04 7167.8088
97 -279.576242 0.331E-03 0.617083 0.368E-02 0.008739 0.312E-04 7200.5482
98 -279.576197 0.331E-03 0.616577 0.368E-02 0.008735 0.312E-04 7212.2627
99 -279.576209 0.327E-03 0.616633 0.364E-02 0.008737 0.309E-04 7214.3469
100 -279.576156 0.328E-03 0.616047 0.365E-02 0.008732 0.310E-04 7235.7284
101 -279.576148 0.325E-03 0.616010 0.362E-02 0.008730 0.307E-04 7249.2578
103 -279.576068 0.321E-03 0.615392 0.355E-02 0.008720 0.307E-04 7289.8023
104 -279.576067 0.318E-03 0.615508 0.351E-02 0.008718 0.305E-04 7326.2136
105 -279.576062 0.315E-03 0.615385 0.348E-02 0.008719 0.302E-04 7357.8229
106 -279.576048 0.312E-03 0.615196 0.345E-02 0.008718 0.299E-04 7360.9459
107 -279.576095 0.313E-03 0.615818 0.348E-02 0.008721 0.298E-04 7374.1394
108 -279.576096 0.310E-03 0.615846 0.344E-02 0.008721 0.295E-04 7375.8586
109 -279.576111 0.307E-03 0.616043 0.342E-02 0.008722 0.293E-04 7392.4553
110 -279.576053 0.310E-03 0.615412 0.345E-02 0.008717 0.295E-04 7415.5689
111 -279.576099 0.310E-03 0.615939 0.346E-02 0.008721 0.295E-04 7440.4091
112 -279.576145 0.311E-03 0.616546 0.348E-02 0.008724 0.295E-04 7450.5031
113 -279.576174 0.306E-03 0.616857 0.340E-02 0.008726 0.290E-04 7476.6413
114 -279.576214 0.306E-03 0.617246 0.340E-02 0.008731 0.291E-04 7506.3233
115 -279.576222 0.303E-03 0.617468 0.337E-02 0.008730 0.289E-04 7530.6280
116 -279.576195 0.302E-03 0.617132 0.336E-02 0.008728 0.287E-04 7534.1859
117 -279.576155 0.302E-03 0.616691 0.336E-02 0.008725 0.287E-04 7537.9497
118 -279.576122 0.301E-03 0.616313 0.336E-02 0.008721 0.286E-04 7555.3311
119 -279.576172 0.303E-03 0.616858 0.337E-02 0.008726 0.288E-04 7562.9036
120 -279.576165 0.300E-03 0.616765 0.334E-02 0.008726 0.285E-04 7600.7279
121 -279.576124 0.301E-03 0.616304 0.335E-02 0.008722 0.285E-04 7604.1346
122 -279.576143 0.298E-03 0.616392 0.333E-02 0.008726 0.282E-04 7627.3217
123 -279.576176 0.298E-03 0.616723 0.332E-02 0.008729 0.281E-04 7665.8900
124 -279.576213 0.298E-03 0.617204 0.332E-02 0.008732 0.280E-04 7703.6934
125 -279.576228 0.296E-03 0.617276 0.330E-02 0.008734 0.279E-04 7733.6763
126 -279.576188 0.296E-03 0.616824 0.330E-02 0.008731 0.279E-04 7770.0643
127 -279.576158 0.295E-03 0.616525 0.329E-02 0.008727 0.279E-04 7774.0770
128 -279.576109 0.297E-03 0.616010 0.330E-02 0.008722 0.281E-04 7806.9657
129 -279.576119 0.297E-03 0.616075 0.330E-02 0.008723 0.281E-04 7812.1409
131 -279.576155 0.294E-03 0.616388 0.326E-02 0.008727 0.278E-04 7843.1866
132 -279.576146 0.292E-03 0.616256 0.324E-02 0.008727 0.276E-04 7850.9828
133 -279.576155 0.290E-03 0.616397 0.322E-02 0.008728 0.274E-04 7856.2844
134 -279.576145 0.288E-03 0.616365 0.319E-02 0.008726 0.273E-04 7883.4181
135 -279.576148 0.286E-03 0.616441 0.317E-02 0.008725 0.271E-04 7894.3652
136 -279.576195 0.286E-03 0.616843 0.317E-02 0.008731 0.270E-04 7916.6634
137 -279.576176 0.284E-03 0.616573 0.316E-02 0.008730 0.268E-04 7950.4929
138 -279.576166 0.282E-03 0.616427 0.314E-02 0.008730 0.266E-04 7979.2053
139 -279.576150 0.281E-03 0.616207 0.313E-02 0.008729 0.264E-04 7986.4648
140 -279.576191 0.282E-03 0.616710 0.314E-02 0.008732 0.265E-04 7989.5635
141 -279.576208 0.280E-03 0.616875 0.313E-02 0.008734 0.263E-04 8007.0135
142 -279.576206 0.278E-03 0.616828 0.310E-02 0.008734 0.262E-04 8030.0301
143 -279.576222 0.279E-03 0.616828 0.310E-02 0.008738 0.262E-04 8064.9159
144 -279.576196 0.279E-03 0.616562 0.309E-02 0.008736 0.262E-04 8082.3152
146 -279.576216 0.277E-03 0.616771 0.307E-02 0.008738 0.260E-04 8100.7545
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369 -279.576315 0.157E-03 0.617460 0.178E-02 0.008751 0.143E-04 10903.9141
370 -279.576313 0.156E-03 0.617427 0.177E-02 0.008751 0.143E-04 10906.2091
371 -279.576321 0.156E-03 0.617542 0.177E-02 0.008752 0.143E-04 10921.6870
372 -279.576317 0.156E-03 0.617501 0.177E-02 0.008751 0.142E-04 10936.6891
373 -279.576312 0.155E-03 0.617459 0.176E-02 0.008751 0.142E-04 10944.8733
374 -279.576306 0.155E-03 0.617396 0.176E-02 0.008750 0.142E-04 10957.6445
375 -279.576305 0.155E-03 0.617434 0.176E-02 0.008750 0.141E-04 10961.4773
377 -279.576301 0.154E-03 0.617395 0.175E-02 0.008749 0.141E-04 10965.5604
378 -279.576307 0.154E-03 0.617476 0.174E-02 0.008750 0.140E-04 10987.3358
379 -279.576297 0.154E-03 0.617364 0.174E-02 0.008749 0.140E-04 10992.7795
380 -279.576325 0.156E-03 0.617680 0.177E-02 0.008751 0.142E-04 11007.3030
381 -279.576313 0.156E-03 0.617543 0.177E-02 0.008750 0.142E-04 11014.8626
382 -279.576310 0.155E-03 0.617506 0.176E-02 0.008750 0.142E-04 11031.4838
384 -279.576291 0.155E-03 0.617309 0.176E-02 0.008748 0.142E-04 11044.9622
385 -279.576283 0.155E-03 0.617228 0.176E-02 0.008747 0.141E-04 11048.8287
386 -279.576277 0.155E-03 0.617143 0.176E-02 0.008747 0.141E-04 11063.9871
387 -279.576268 0.155E-03 0.617024 0.175E-02 0.008746 0.141E-04 11072.8726
388 -279.576266 0.154E-03 0.617013 0.175E-02 0.008746 0.141E-04 11085.6927
389 -279.576263 0.154E-03 0.616969 0.175E-02 0.008746 0.140E-04 11089.4106
390 -279.576254 0.154E-03 0.616879 0.174E-02 0.008745 0.140E-04 11098.3695
392 -279.576242 0.153E-03 0.616761 0.174E-02 0.008744 0.140E-04 11102.9357
393 -279.576255 0.153E-03 0.616929 0.174E-02 0.008745 0.140E-04 11112.2894
394 -279.576260 0.153E-03 0.616981 0.174E-02 0.008745 0.140E-04 11126.7663
395 -279.576251 0.153E-03 0.616896 0.174E-02 0.008744 0.140E-04 11139.3829
397 -279.576251 0.152E-03 0.616923 0.173E-02 0.008744 0.139E-04 11142.0848
398 -279.576248 0.152E-03 0.616882 0.173E-02 0.008744 0.139E-04 11156.9591
400 -279.576232 0.152E-03 0.616697 0.173E-02 0.008742 0.139E-04 11160.4494
401 -279.576221 0.152E-03 0.616596 0.172E-02 0.008741 0.138E-04 11167.2842
402 -279.576222 0.151E-03 0.616586 0.172E-02 0.008741 0.138E-04 11182.2383
403 -279.576215 0.151E-03 0.616499 0.172E-02 0.008741 0.138E-04 11195.9495
404 -279.576213 0.151E-03 0.616478 0.171E-02 0.008741 0.137E-04 11203.9019
405 -279.576213 0.150E-03 0.616468 0.171E-02 0.008741 0.137E-04 11211.1691
406 -279.576209 0.150E-03 0.616423 0.170E-02 0.008741 0.137E-04 11224.9793
407 -279.576212 0.150E-03 0.616441 0.170E-02 0.008741 0.136E-04 11228.9254
408 -279.576211 0.149E-03 0.616427 0.170E-02 0.008741 0.136E-04 11230.0613
409 -279.576210 0.149E-03 0.616429 0.169E-02 0.008741 0.136E-04 11235.5734
410 -279.576212 0.148E-03 0.616469 0.169E-02 0.008741 0.135E-04 11242.7587
411 -279.576203 0.148E-03 0.616364 0.169E-02 0.008740 0.135E-04 11255.4744
412 -279.576200 0.148E-03 0.616323 0.168E-02 0.008740 0.135E-04 11263.1951
413 -279.576192 0.148E-03 0.616235 0.168E-02 0.008739 0.135E-04 11267.1116
414 -279.576182 0.148E-03 0.616135 0.168E-02 0.008738 0.135E-04 11270.6888
415 -279.576179 0.148E-03 0.616090 0.168E-02 0.008738 0.135E-04 11276.8864
417 -279.576174 0.147E-03 0.616014 0.167E-02 0.008738 0.134E-04 11280.8109
418 -279.576165 0.147E-03 0.615912 0.167E-02 0.008737 0.134E-04 11290.6938
420 -279.576174 0.147E-03 0.616035 0.167E-02 0.008737 0.134E-04 11304.7669
421 -279.576169 0.147E-03 0.615983 0.167E-02 0.008737 0.134E-04 11320.8422
422 -279.576161 0.147E-03 0.615910 0.166E-02 0.008736 0.134E-04 11332.8871
423 -279.576164 0.146E-03 0.615934 0.166E-02 0.008736 0.134E-04 11349.3183
424 -279.576170 0.146E-03 0.616014 0.166E-02 0.008737 0.133E-04 11357.0627
425 -279.576159 0.146E-03 0.615898 0.166E-02 0.008736 0.133E-04 11358.4796
426 -279.576147 0.146E-03 0.615756 0.166E-02 0.008735 0.133E-04 11364.6140
427 -279.576139 0.146E-03 0.615671 0.166E-02 0.008734 0.133E-04 11371.0297
428 -279.576147 0.146E-03 0.615779 0.166E-02 0.008734 0.133E-04 11373.9866
429 -279.576146 0.146E-03 0.615769 0.166E-02 0.008734 0.133E-04 11377.2143
430 -279.576146 0.145E-03 0.615773 0.165E-02 0.008734 0.133E-04 11394.0175
431 -279.576142 0.145E-03 0.615786 0.165E-02 0.008733 0.132E-04 11399.2062
432 -279.576135 0.145E-03 0.615703 0.165E-02 0.008732 0.132E-04 11414.2147
433 -279.576128 0.145E-03 0.615636 0.165E-02 0.008732 0.132E-04 11423.4555
435 -279.576136 0.144E-03 0.615722 0.164E-02 0.008733 0.132E-04 11425.9984
436 -279.576130 0.144E-03 0.615648 0.164E-02 0.008732 0.131E-04 11430.7806
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
8.731944233999160E-003
-------
.. >>>>> [ RES MEM : 4.910751 GB ] [ VIRT MEM : 16.412037 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16907.933251 s ] [ CPU TIME: 2151974.409141 s ] <<<<< ..
* Number of generators 2621422
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.907665 GB ] [ VIRT MEM : 16.409008 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16908.001262 s ] [ CPU TIME: 2151983.114123 s ] <<<<< ..
* Number of selectors 2621422
* pt2_n_tasks_max 263
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9166320574702600
Summary at N_det = 2621440
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -279.50395979
# PT2 -0.07216989 0.00014411
# rPT2 -0.07154516 0.00014287
#
# E+PT2 -279.57612968 0.00014411
# E+rPT2 -279.57550496 0.00014287
# ============ =============================
N_det = 2621440
N_states = 1
* State 1
< S^2 > = 3.301441981700353E-003
E = -279.503959790712
Variance = 0.615648245258054 +/- 1.637531941315065E-003
PT norm = 9.344487270042783E-002 +/- 7.028666798424559E-005
PT2 = -7.216989317863254E-002 +/- 1.441138073602102E-004
rPT2 = -7.154516478947852E-002 +/- 1.428663067368665E-004
E+PT2 = -279.576129683891 +/- 1.441138073602102E-004
E+rPT2 = -279.575504955502 +/- 1.428663067368665E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.107726414916
Ven = -1076.40106128416
Vee = 305.622160752768
Vecp = 0.000000000000000E+000
T = 279.167214325769
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0796 -279.62667284
-0.0876 -279.62894698
-0.0959 -279.63058925
-0.1063 -279.62824756
-0.1182 -279.62801270
-0.1341 -279.62727372
-0.1575 -279.62497757
=========== ===================
* Number of unique alpha determinants 353258
* Number of unique beta determinants 353268
.. >>>>> [ RES MEM : 4.801071 GB ] [ VIRT MEM : 17.098595 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16997.455843 s ] [ CPU TIME: 2163048.977480 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) 9.198173988610506
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -279.5039597907 0.003301 0.167E-02
1 -279.5171923373 0.003226 0.247E-03
2 -279.5175456086 0.003383 0.220E-04
3 -279.5176153967 0.003470 0.266E-05
4 -279.5176334908 0.003498 0.818E-06
5 -279.5176395943 0.003507 0.251E-06
6 -279.5176413679 0.003514 0.595E-07
7 -279.5176417849 0.003516 0.127E-07
8 -279.5176418681 0.003516 0.269E-08
9 -279.5176418852 0.003516 0.550E-09
10 -279.5176418886 0.003516 0.113E-09
11 -279.5176418893 0.003516 0.237E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 10.676735 GB ] [ VIRT MEM : 24.328259 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17915.525152 s ] [ CPU TIME: 2277207.156816 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.973564 GB ] [ VIRT MEM : 17.281368 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17916.030859 s ] [ CPU TIME: 2277221.976360 s ] <<<<< ..
* Energy of state 1 -279.5176418893274
* S^2 of state 1 0.3516380420247571E-02
* Saved determinants 5242880
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 4.527901 GB ] [ VIRT MEM : 16.808670 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17943.030963 s ] [ CPU TIME: 2277567.405355 s ] <<<<< ..
* Number of generators 5242857
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.352886 GB ] [ VIRT MEM : 16.005230 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17944.677595 s ] [ CPU TIME: 2277709.678378 s ] <<<<< ..
* Number of selectors 5242857
* pt2_n_tasks_max 525
* PT2 Energy denominator -279.5176418893274
.. >>>>> [ RES MEM : 5.133194 GB ] [ VIRT MEM : 16.829464 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17946.800051 s ] [ CPU TIME: 2277974.071891 s ] <<<<< ..
* Number of generators 5242857
* Number of comb teeth 100
.. >>>>> [ RES MEM : 5.172226 GB ] [ VIRT MEM : 16.868530 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17946.872237 s ] [ CPU TIME: 2277977.783104 s ] <<<<< ..
* Number of selectors 5242857
* pt2_n_tasks_max 525
* Number of tasks 5665483
* Number of fragmented tasks 10592
* Number of threads for PT2 128
* Memory (Gb) 51.79084866639226
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -279.581417 0.261E-02 0.544037 0.253E-01 0.007693 0.276E-03 4614.4304
4 -279.580524 0.203E-02 0.536898 0.189E-01 0.007574 0.229E-03 5653.3660
5 -279.581520 0.187E-02 0.549460 0.196E-01 0.007649 0.191E-03 6553.3646
6 -279.581423 0.151E-02 0.551281 0.159E-01 0.007607 0.160E-03 7490.0160
7 -279.581224 0.125E-02 0.550026 0.133E-01 0.007578 0.132E-03 8114.9208
8 -279.581240 0.108E-02 0.549393 0.114E-01 0.007585 0.114E-03 8952.8648
9 -279.581508 0.986E-03 0.552447 0.105E-01 0.007607 0.103E-03 9749.2795
10 -279.581166 0.948E-03 0.549293 0.993E-02 0.007569 0.999E-04 9887.3115
11 -279.581140 0.842E-03 0.549849 0.883E-02 0.007558 0.896E-04 10011.5958
12 -279.581356 0.794E-03 0.552842 0.856E-02 0.007571 0.823E-04 10468.9153
13 -279.581250 0.740E-03 0.551515 0.801E-02 0.007566 0.759E-04 10618.7071
14 -279.581323 0.683E-03 0.552041 0.737E-02 0.007577 0.707E-04 11130.0268
15 -279.581367 0.636E-03 0.552773 0.688E-02 0.007577 0.655E-04 11425.9966
16 -279.581677 0.673E-03 0.556114 0.727E-02 0.007606 0.677E-04 11478.3495
17 -279.581468 0.666E-03 0.553123 0.747E-02 0.007594 0.646E-04 11586.8411
18 -279.581546 0.632E-03 0.554675 0.721E-02 0.007595 0.608E-04 11868.9678
19 -279.581474 0.602E-03 0.553754 0.688E-02 0.007591 0.576E-04 12502.5867
20 -279.581520 0.573E-03 0.553912 0.653E-02 0.007599 0.557E-04 13064.1842
21 -279.581514 0.545E-03 0.554158 0.622E-02 0.007596 0.531E-04 13135.8095
22 -279.581646 0.536E-03 0.555703 0.613E-02 0.007608 0.521E-04 13325.9041
23 -279.581587 0.519E-03 0.555016 0.596E-02 0.007604 0.507E-04 13446.3564
24 -279.581536 0.499E-03 0.554860 0.570E-02 0.007595 0.494E-04 13714.9621
25 -279.581448 0.487E-03 0.554091 0.552E-02 0.007585 0.484E-04 13837.5899
26 -279.581363 0.476E-03 0.552877 0.544E-02 0.007580 0.467E-04 13933.8784
27 -279.581463 0.469E-03 0.553969 0.535E-02 0.007592 0.464E-04 14465.6894
28 -279.581621 0.479E-03 0.555931 0.552E-02 0.007606 0.469E-04 14924.3310
29 -279.581494 0.479E-03 0.554726 0.546E-02 0.007592 0.475E-04 15318.2949
30 -279.581622 0.484E-03 0.555963 0.545E-02 0.007606 0.485E-04 15698.7786
31 -279.581551 0.473E-03 0.554816 0.539E-02 0.007604 0.470E-04 15815.7963
32 -279.581504 0.461E-03 0.554302 0.525E-02 0.007599 0.458E-04 16158.0174
33 -279.581582 0.453E-03 0.555148 0.515E-02 0.007607 0.451E-04 16280.0250
34 -279.581585 0.442E-03 0.555150 0.502E-02 0.007608 0.438E-04 16702.6407
35 -279.581658 0.435E-03 0.555794 0.492E-02 0.007617 0.435E-04 16870.2026
36 -279.581621 0.423E-03 0.555668 0.475E-02 0.007611 0.429E-04 17016.1821
37 -279.581587 0.413E-03 0.555260 0.464E-02 0.007607 0.419E-04 17108.9509
38 -279.581667 0.410E-03 0.555959 0.457E-02 0.007617 0.419E-04 17208.4618
39 -279.581635 0.401E-03 0.555615 0.446E-02 0.007613 0.410E-04 17372.9640
40 -279.581642 0.390E-03 0.555917 0.436E-02 0.007612 0.400E-04 17544.0471
41 -279.581625 0.381E-03 0.555868 0.425E-02 0.007609 0.392E-04 17829.4301
42 -279.581699 0.379E-03 0.556826 0.426E-02 0.007614 0.386E-04 18096.5478
43 -279.581695 0.370E-03 0.556737 0.416E-02 0.007614 0.372E-04 18413.8620
44 -279.581820 0.382E-03 0.558389 0.439E-02 0.007622 0.374E-04 18501.6192
45 -279.581756 0.379E-03 0.557764 0.434E-02 0.007616 0.372E-04 18615.6986
46 -279.581733 0.367E-03 0.557046 0.430E-02 0.007619 0.349E-04 18681.7490
47 -279.581809 0.368E-03 0.557713 0.426E-02 0.007628 0.353E-04 18959.1597
48 -279.581928 0.379E-03 0.558968 0.435E-02 0.007640 0.366E-04 19062.8613
49 -279.582035 0.387E-03 0.560224 0.444E-02 0.007649 0.373E-04 19219.4888
50 -279.582004 0.380E-03 0.559731 0.438E-02 0.007648 0.366E-04 19368.1868
51 -279.582024 0.373E-03 0.560046 0.431E-02 0.007649 0.359E-04 19526.2942
52 -279.581959 0.364E-03 0.559356 0.419E-02 0.007643 0.353E-04 19629.6981
53 -279.581975 0.358E-03 0.559485 0.411E-02 0.007645 0.347E-04 19717.8771
54 -279.582027 0.355E-03 0.560190 0.409E-02 0.007648 0.342E-04 19845.5557
55 -279.581998 0.350E-03 0.559969 0.403E-02 0.007644 0.338E-04 19959.0164
56 -279.582139 0.371E-03 0.561504 0.424E-02 0.007658 0.358E-04 20030.9521
57 -279.582243 0.375E-03 0.562777 0.431E-02 0.007666 0.359E-04 20087.2255
58 -279.582230 0.369E-03 0.562687 0.423E-02 0.007663 0.354E-04 20175.7907
59 -279.582188 0.365E-03 0.562150 0.420E-02 0.007660 0.349E-04 20194.9500
60 -279.582173 0.359E-03 0.561776 0.414E-02 0.007661 0.343E-04 20240.3695
61 -279.582230 0.358E-03 0.562399 0.412E-02 0.007666 0.342E-04 20304.3305
62 -279.582346 0.371E-03 0.563539 0.421E-02 0.007679 0.358E-04 20372.5138
63 -279.582323 0.367E-03 0.563122 0.419E-02 0.007679 0.353E-04 20479.0120
64 -279.582318 0.361E-03 0.563117 0.412E-02 0.007677 0.347E-04 20492.8366
65 -279.582274 0.358E-03 0.562586 0.409E-02 0.007674 0.344E-04 20531.5767
67 -279.582207 0.351E-03 0.562058 0.399E-02 0.007665 0.339E-04 20602.6994
68 -279.582234 0.349E-03 0.562503 0.395E-02 0.007666 0.338E-04 20665.8360
69 -279.582282 0.348E-03 0.562996 0.393E-02 0.007671 0.336E-04 20753.2653
70 -279.582294 0.343E-03 0.562977 0.387E-02 0.007674 0.333E-04 20769.4839
71 -279.582272 0.339E-03 0.562744 0.382E-02 0.007671 0.329E-04 20880.7049
72 -279.582189 0.344E-03 0.561841 0.387E-02 0.007663 0.334E-04 20885.6824
73 -279.582197 0.339E-03 0.562024 0.383E-02 0.007663 0.330E-04 20922.6391
74 -279.582154 0.338E-03 0.561613 0.380E-02 0.007659 0.328E-04 21042.3502
75 -279.582176 0.332E-03 0.561747 0.374E-02 0.007662 0.322E-04 21073.9543
76 -279.582231 0.332E-03 0.562328 0.374E-02 0.007668 0.322E-04 21122.2184
77 -279.582181 0.332E-03 0.561740 0.374E-02 0.007663 0.321E-04 21227.9959
78 -279.582228 0.331E-03 0.562207 0.372E-02 0.007668 0.320E-04 21313.7008
79 -279.582255 0.328E-03 0.562383 0.367E-02 0.007671 0.318E-04 21333.8388
80 -279.582333 0.333E-03 0.563365 0.376E-02 0.007677 0.320E-04 21439.0994
81 -279.582356 0.330E-03 0.563659 0.372E-02 0.007679 0.316E-04 21465.3243
82 -279.582327 0.327E-03 0.563360 0.369E-02 0.007676 0.314E-04 21545.4754
83 -279.582339 0.323E-03 0.563345 0.365E-02 0.007678 0.311E-04 21553.7618
84 -279.582367 0.320E-03 0.563478 0.360E-02 0.007683 0.309E-04 21640.6942
85 -279.582416 0.320E-03 0.564005 0.359E-02 0.007687 0.309E-04 21707.1898
86 -279.582493 0.325E-03 0.564792 0.364E-02 0.007695 0.315E-04 21789.5228
87 -279.582534 0.324E-03 0.565241 0.363E-02 0.007699 0.314E-04 21877.6006
88 -279.582487 0.324E-03 0.564807 0.361E-02 0.007693 0.315E-04 21881.5766
89 -279.582498 0.321E-03 0.564851 0.357E-02 0.007695 0.312E-04 21957.5741
90 -279.582534 0.319E-03 0.565332 0.356E-02 0.007698 0.309E-04 21964.9808
91 -279.582592 0.320E-03 0.566039 0.359E-02 0.007703 0.308E-04 22082.5727
92 -279.582556 0.319E-03 0.565757 0.356E-02 0.007698 0.308E-04 22138.0528
93 -279.582534 0.316E-03 0.565557 0.353E-02 0.007695 0.306E-04 22209.6941
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743 -279.582083 0.133E-03 0.560649 0.150E-02 0.007653 0.121E-04 38043.2380
744 -279.582076 0.133E-03 0.560567 0.150E-02 0.007652 0.121E-04 38055.3537
745 -279.582081 0.132E-03 0.560632 0.150E-02 0.007653 0.121E-04 38061.7899
746 -279.582078 0.132E-03 0.560588 0.150E-02 0.007653 0.121E-04 38087.5505
747 -279.582080 0.132E-03 0.560612 0.150E-02 0.007653 0.120E-04 38114.3072
748 -279.582076 0.132E-03 0.560564 0.150E-02 0.007652 0.120E-04 38131.0022
749 -279.582083 0.132E-03 0.560641 0.150E-02 0.007653 0.120E-04 38133.7714
750 -279.582079 0.132E-03 0.560597 0.149E-02 0.007653 0.120E-04 38139.3164
751 -279.582076 0.132E-03 0.560570 0.149E-02 0.007652 0.120E-04 38144.1859
752 -279.582074 0.132E-03 0.560550 0.149E-02 0.007652 0.120E-04 38154.8657
754 -279.582079 0.132E-03 0.560596 0.149E-02 0.007653 0.120E-04 38157.1063
755 -279.582083 0.132E-03 0.560641 0.149E-02 0.007653 0.120E-04 38162.4420
756 -279.582090 0.132E-03 0.560720 0.149E-02 0.007654 0.120E-04 38168.1327
757 -279.582097 0.132E-03 0.560813 0.149E-02 0.007654 0.120E-04 38181.1605
758 -279.582101 0.132E-03 0.560866 0.149E-02 0.007654 0.120E-04 38184.3915
759 -279.582096 0.132E-03 0.560817 0.149E-02 0.007654 0.120E-04 38188.7362
760 -279.582095 0.131E-03 0.560809 0.149E-02 0.007654 0.120E-04 38209.0219
761 -279.582102 0.132E-03 0.560886 0.149E-02 0.007654 0.120E-04 38219.5904
762 -279.582096 0.131E-03 0.560807 0.149E-02 0.007654 0.120E-04 38226.6171
763 -279.582106 0.132E-03 0.560954 0.149E-02 0.007655 0.120E-04 38235.0180
764 -279.582101 0.132E-03 0.560908 0.149E-02 0.007654 0.120E-04 38244.0386
765 -279.582108 0.132E-03 0.560972 0.149E-02 0.007655 0.120E-04 38248.5829
766 -279.582107 0.131E-03 0.560972 0.149E-02 0.007655 0.120E-04 38261.5437
768 -279.582117 0.131E-03 0.561104 0.149E-02 0.007655 0.120E-04 38275.5616
769 -279.582117 0.131E-03 0.561100 0.148E-02 0.007655 0.119E-04 38287.9722
770 -279.582119 0.131E-03 0.561116 0.148E-02 0.007656 0.119E-04 38314.4208
772 -279.582119 0.131E-03 0.561120 0.148E-02 0.007656 0.119E-04 38344.6437
775 -279.582114 0.130E-03 0.561072 0.147E-02 0.007655 0.119E-04 38371.0424
777 -279.582113 0.130E-03 0.561049 0.147E-02 0.007655 0.118E-04 38374.8574
778 -279.582116 0.130E-03 0.561083 0.147E-02 0.007655 0.118E-04 38380.4383
779 -279.582116 0.130E-03 0.561094 0.147E-02 0.007655 0.118E-04 38387.4327
780 -279.582118 0.129E-03 0.561111 0.147E-02 0.007656 0.118E-04 38394.9967
781 -279.582116 0.129E-03 0.561078 0.147E-02 0.007655 0.118E-04 38400.2203
782 -279.582133 0.130E-03 0.561274 0.148E-02 0.007657 0.119E-04 38404.7262
783 -279.582131 0.130E-03 0.561253 0.147E-02 0.007657 0.119E-04 38408.9431
784 -279.582127 0.130E-03 0.561204 0.147E-02 0.007656 0.119E-04 38425.7246
786 -279.582141 0.130E-03 0.561353 0.147E-02 0.007658 0.119E-04 38434.3185
787 -279.582141 0.130E-03 0.561357 0.147E-02 0.007658 0.119E-04 38451.6390
789 -279.582134 0.130E-03 0.561279 0.147E-02 0.007657 0.118E-04 38456.9819
790 -279.582139 0.130E-03 0.561349 0.147E-02 0.007657 0.118E-04 38461.6002
791 -279.582138 0.130E-03 0.561324 0.147E-02 0.007657 0.118E-04 38467.0388
792 -279.582146 0.130E-03 0.561422 0.147E-02 0.007658 0.118E-04 38477.7967
793 -279.582140 0.130E-03 0.561349 0.147E-02 0.007657 0.118E-04 38483.1631
794 -279.582144 0.130E-03 0.561407 0.147E-02 0.007658 0.118E-04 38503.3835
795 -279.582137 0.130E-03 0.561323 0.147E-02 0.007657 0.118E-04 38511.4473
796 -279.582141 0.130E-03 0.561370 0.147E-02 0.007657 0.118E-04 38522.5766
797 -279.582140 0.129E-03 0.561357 0.147E-02 0.007657 0.118E-04 38531.4274
798 -279.582134 0.129E-03 0.561291 0.147E-02 0.007657 0.118E-04 38535.9846
799 -279.582141 0.129E-03 0.561364 0.147E-02 0.007658 0.118E-04 38558.9114
800 -279.582133 0.130E-03 0.561275 0.147E-02 0.007657 0.118E-04 38580.8584
801 -279.582132 0.129E-03 0.561261 0.147E-02 0.007657 0.118E-04 38586.3986
802 -279.582140 0.129E-03 0.561338 0.147E-02 0.007657 0.118E-04 38590.8679
803 -279.582139 0.129E-03 0.561327 0.146E-02 0.007657 0.118E-04 38596.1178
804 -279.582132 0.129E-03 0.561251 0.146E-02 0.007657 0.118E-04 38606.0493
805 -279.582134 0.129E-03 0.561269 0.146E-02 0.007657 0.118E-04 38632.7507
807 -279.582124 0.129E-03 0.561156 0.146E-02 0.007656 0.118E-04 38637.6080
808 -279.582123 0.129E-03 0.561139 0.146E-02 0.007656 0.118E-04 38665.2448
809 -279.582124 0.129E-03 0.561165 0.146E-02 0.007656 0.117E-04 38674.9099
814 -279.582132 0.129E-03 0.561233 0.146E-02 0.007657 0.117E-04 38679.5707
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
7.656905820271957E-003
-------
.. >>>>> [ RES MEM : 7.097385 GB ] [ VIRT MEM : 18.832577 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 56646.524211 s ] [ CPU TIME: 7210938.277730 s ] <<<<< ..
* Number of generators 5242857
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.099144 GB ] [ VIRT MEM : 18.832577 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 56646.634767 s ] [ CPU TIME: 7210938.632141 s ] <<<<< ..
* Number of selectors 5242857
* pt2_n_tasks_max 525
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9259538459335100
Summary at N_det = 5242880
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -279.51764189
# PT2 -0.06448978 0.00012856
# rPT2 -0.06399974 0.00012758
#
# E+PT2 -279.58213167 0.00012856
# E+rPT2 -279.58164163 0.00012758
# ============ =============================
N_det = 5242880
N_states = 1
* State 1
< S^2 > = 3.516380420247571E-003
E = -279.517641889327
Variance = 0.561233397951107 +/- 1.455535883014679E-003
PT norm = 8.750374746416267E-002 +/- 6.696100248354360E-005
PT2 = -6.448977736348040E-002 +/- 1.285605625580851E-004
rPT2 = -6.399973740167364E-002 +/- 1.275836664399494E-004
E+PT2 = -279.582131666691 +/- 1.285605625580851E-004
E+rPT2 = -279.581641626729 +/- 1.275836664399494E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.107726414916
Ven = -1076.42435203771
Vee = 305.599914668242
Vecp = 0.000000000000000E+000
T = 279.199069065225
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0715 -279.63369240
-0.0796 -279.63028195
-0.0876 -279.63026925
-0.0959 -279.63091515
-0.1063 -279.62920787
-0.1182 -279.62878599
-0.1341 -279.62801425
=========== ===================
* Number of unique alpha determinants 591516
* Number of unique beta determinants 591554
.. >>>>> [ RES MEM : 7.476261 GB ] [ VIRT MEM : 20.582325 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 57046.322334 s ] [ CPU TIME: 7256311.848937 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) 17.79267148301005
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -279.5176418893 0.003516 0.161E-02
1 -279.5306701784 0.003330 0.234E-03
2 -279.5310324982 0.003491 0.220E-04
3 -279.5311020842 0.003576 0.288E-05
4 -279.5311220700 0.003607 0.954E-06
5 -279.5311294355 0.003616 0.329E-06
6 -279.5311318651 0.003625 0.868E-07
7 -279.5311324958 0.003629 0.197E-07
8 -279.5311326292 0.003630 0.435E-08
9 -279.5311326575 0.003630 0.902E-09
10 -279.5311326633 0.003631 0.190E-09
11 -279.5311326646 0.003631 0.412E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 18.822014 GB ] [ VIRT MEM : 34.590145 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 61669.659882 s ] [ CPU TIME: 7786621.781541 s ] <<<<< ..
.. >>>>> [ RES MEM : 7.337582 GB ] [ VIRT MEM : 20.410439 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 61670.734442 s ] [ CPU TIME: 7786631.734397 s ] <<<<< ..
* Energy of state 1 -279.5311326645663
* S^2 of state 1 0.3630617461844651E-02
* Saved determinants 10485760
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 7.327774 GB ] [ VIRT MEM : 20.410439 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 61724.904778 s ] [ CPU TIME: 7787212.766969 s ] <<<<< ..
* Number of generators 10485732
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 6.727802 GB ] [ VIRT MEM : 18.624046 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 61728.357495 s ] [ CPU TIME: 7787431.611520 s ] <<<<< ..
* Number of selectors 10485732
* pt2_n_tasks_max 870
* PT2 Energy denominator -279.5311326645663
.. >>>>> [ RES MEM : 8.371777 GB ] [ VIRT MEM : 20.377972 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 61733.447800 s ] [ CPU TIME: 7787965.566182 s ] <<<<< ..
* Number of generators 10485732
* Number of comb teeth 100
.. >>>>> [ RES MEM : 8.371777 GB ] [ VIRT MEM : 20.377972 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 61733.659875 s ] [ CPU TIME: 7787965.778089 s ] <<<<< ..
* Number of selectors 10485732
* pt2_n_tasks_max 870
* Number of tasks 11145796
* Number of fragmented tasks 11199
* Number of threads for PT2 128
* Memory (Gb) 52.38540775939822
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -279.590269 0.240E-02 0.532397 0.297E-01 0.006808 0.193E-03 9983.4982
4 -279.587941 0.304E-02 0.506150 0.352E-01 0.006592 0.271E-03 12173.3220
5 -279.588229 0.232E-02 0.506335 0.266E-01 0.006656 0.216E-03 14060.7509
6 -279.590405 0.296E-02 0.530029 0.329E-01 0.006858 0.274E-03 16111.6019
7 -279.589872 0.254E-02 0.525614 0.279E-01 0.006792 0.240E-03 17393.5445
8 -279.588495 0.261E-02 0.510112 0.290E-01 0.006671 0.243E-03 19138.1166
9 -279.589139 0.239E-02 0.518072 0.267E-01 0.006724 0.220E-03 20787.2528
10 -279.588988 0.213E-02 0.515738 0.239E-01 0.006717 0.196E-03 21181.4347
11 -279.588503 0.199E-02 0.511234 0.221E-01 0.006663 0.186E-03 21474.2324
12 -279.588558 0.181E-02 0.512777 0.202E-01 0.006658 0.169E-03 22436.8308
13 -279.588429 0.167E-02 0.511083 0.186E-01 0.006648 0.156E-03 22783.3593
14 -279.588386 0.155E-02 0.510804 0.172E-01 0.006642 0.144E-03 24056.4090
15 -279.589185 0.165E-02 0.519561 0.183E-01 0.006716 0.154E-03 24869.7867
16 -279.589053 0.155E-02 0.517933 0.172E-01 0.006706 0.145E-03 24978.7296
17 -279.588505 0.156E-02 0.511677 0.174E-01 0.006656 0.145E-03 25234.3207
18 -279.588566 0.147E-02 0.511668 0.164E-01 0.006670 0.137E-03 25895.6361
19 -279.588387 0.140E-02 0.509598 0.156E-01 0.006656 0.130E-03 27161.2509
20 -279.588514 0.133E-02 0.510393 0.148E-01 0.006675 0.125E-03 28428.4740
21 -279.588581 0.127E-02 0.511343 0.141E-01 0.006682 0.120E-03 28592.5799
22 -279.588465 0.122E-02 0.509911 0.135E-01 0.006674 0.114E-03 29059.0882
23 -279.588404 0.117E-02 0.509753 0.129E-01 0.006665 0.109E-03 29331.5263
24 -279.588433 0.112E-02 0.510191 0.124E-01 0.006666 0.105E-03 30021.1015
25 -279.588459 0.107E-02 0.509628 0.119E-01 0.006677 0.101E-03 30297.7658
26 -279.588453 0.103E-02 0.509597 0.114E-01 0.006676 0.966E-04 30507.6326
27 -279.588473 0.986E-03 0.509677 0.110E-01 0.006678 0.929E-04 31610.4084
28 -279.588797 0.100E-02 0.513146 0.111E-01 0.006708 0.944E-04 32598.0422
29 -279.588643 0.982E-03 0.511607 0.109E-01 0.006693 0.924E-04 33332.5077
30 -279.588660 0.945E-03 0.512149 0.104E-01 0.006691 0.891E-04 34209.7243
31 -279.588547 0.919E-03 0.511122 0.101E-01 0.006679 0.869E-04 34472.3389
32 -279.588523 0.890E-03 0.510802 0.981E-02 0.006676 0.842E-04 35201.5853
33 -279.588675 0.876E-03 0.512449 0.965E-02 0.006690 0.828E-04 35548.0912
34 -279.588820 0.862E-03 0.513845 0.946E-02 0.006705 0.817E-04 36515.7030
35 -279.588778 0.841E-03 0.513533 0.923E-02 0.006699 0.796E-04 36786.0670
36 -279.588713 0.820E-03 0.513271 0.897E-02 0.006688 0.781E-04 37128.6700
37 -279.588695 0.797E-03 0.513163 0.872E-02 0.006685 0.761E-04 37358.5252
38 -279.588576 0.786E-03 0.511789 0.860E-02 0.006674 0.749E-04 37553.1713
39 -279.588529 0.767E-03 0.511173 0.840E-02 0.006670 0.730E-04 38000.7814
40 -279.588322 0.776E-03 0.508958 0.849E-02 0.006650 0.740E-04 38247.8456
41 -279.588284 0.756E-03 0.508363 0.829E-02 0.006648 0.720E-04 38816.4505
42 -279.588394 0.746E-03 0.509707 0.820E-02 0.006657 0.708E-04 39374.3515
43 -279.588380 0.728E-03 0.509417 0.801E-02 0.006657 0.692E-04 40024.6512
44 -279.588228 0.728E-03 0.507886 0.798E-02 0.006641 0.693E-04 40195.2037
45 -279.588331 0.719E-03 0.509127 0.789E-02 0.006650 0.686E-04 40527.9999
46 -279.588487 0.720E-03 0.510495 0.784E-02 0.006668 0.693E-04 40659.4741
47 -279.588418 0.708E-03 0.509677 0.771E-02 0.006663 0.680E-04 41308.7407
48 -279.588430 0.693E-03 0.510050 0.757E-02 0.006662 0.664E-04 41547.6350
49 -279.588394 0.680E-03 0.509341 0.745E-02 0.006662 0.650E-04 41814.2736
50 -279.588372 0.667E-03 0.508975 0.730E-02 0.006661 0.637E-04 42136.0049
51 -279.588385 0.654E-03 0.509144 0.715E-02 0.006662 0.626E-04 42392.5089
52 -279.588366 0.641E-03 0.508894 0.702E-02 0.006661 0.614E-04 42720.2768
53 -279.588408 0.630E-03 0.509459 0.691E-02 0.006665 0.603E-04 42896.8157
54 -279.588452 0.620E-03 0.509942 0.679E-02 0.006668 0.593E-04 43207.5476
55 -279.588537 0.610E-03 0.511115 0.672E-02 0.006675 0.581E-04 43474.8341
56 -279.588495 0.601E-03 0.510651 0.661E-02 0.006670 0.572E-04 43635.1238
57 -279.588436 0.593E-03 0.510061 0.652E-02 0.006664 0.565E-04 43725.5244
58 -279.588632 0.615E-03 0.512128 0.675E-02 0.006683 0.583E-04 44025.8804
59 -279.588701 0.608E-03 0.512876 0.668E-02 0.006689 0.576E-04 44034.5302
60 -279.588622 0.603E-03 0.511872 0.664E-02 0.006683 0.570E-04 44160.5345
61 -279.588546 0.598E-03 0.510934 0.660E-02 0.006678 0.563E-04 44326.3263
62 -279.588756 0.629E-03 0.513218 0.694E-02 0.006698 0.591E-04 44465.3851
63 -279.588677 0.624E-03 0.512351 0.688E-02 0.006690 0.586E-04 44699.5250
64 -279.588636 0.616E-03 0.512021 0.678E-02 0.006685 0.580E-04 44721.3013
65 -279.588601 0.607E-03 0.511721 0.668E-02 0.006681 0.572E-04 44809.3117
66 -279.588481 0.610E-03 0.510458 0.670E-02 0.006669 0.575E-04 44811.0879
67 -279.588417 0.604E-03 0.509741 0.664E-02 0.006663 0.570E-04 44957.3430
68 -279.588325 0.602E-03 0.508629 0.664E-02 0.006656 0.566E-04 45113.0852
69 -279.588359 0.594E-03 0.508924 0.655E-02 0.006659 0.559E-04 45315.1133
70 -279.588298 0.589E-03 0.508267 0.649E-02 0.006653 0.554E-04 45345.1683
71 -279.588333 0.582E-03 0.508570 0.640E-02 0.006658 0.548E-04 45575.1304
72 -279.588384 0.576E-03 0.509145 0.634E-02 0.006662 0.542E-04 45588.9569
73 -279.588360 0.568E-03 0.509015 0.625E-02 0.006658 0.535E-04 45679.1082
74 -279.588371 0.561E-03 0.509094 0.617E-02 0.006660 0.528E-04 45945.2666
75 -279.588374 0.553E-03 0.509053 0.608E-02 0.006661 0.521E-04 46037.7371
76 -279.588347 0.547E-03 0.508701 0.602E-02 0.006659 0.514E-04 46140.0440
77 -279.588397 0.542E-03 0.509287 0.597E-02 0.006663 0.509E-04 46376.1633
78 -279.588456 0.538E-03 0.509900 0.593E-02 0.006669 0.506E-04 46591.0957
79 -279.588429 0.532E-03 0.509542 0.586E-02 0.006667 0.499E-04 46637.9266
80 -279.588457 0.526E-03 0.509967 0.580E-02 0.006668 0.493E-04 46864.8263
81 -279.588389 0.524E-03 0.509161 0.579E-02 0.006663 0.490E-04 46956.7451
82 -279.588299 0.525E-03 0.508091 0.582E-02 0.006656 0.489E-04 47139.8194
83 -279.588272 0.520E-03 0.507894 0.575E-02 0.006653 0.484E-04 47160.8849
84 -279.588253 0.515E-03 0.507560 0.568E-02 0.006652 0.480E-04 47367.0447
85 -279.588264 0.509E-03 0.507663 0.562E-02 0.006653 0.475E-04 47504.3118
86 -279.588326 0.507E-03 0.508450 0.561E-02 0.006657 0.472E-04 47711.1927
87 -279.588292 0.502E-03 0.508214 0.555E-02 0.006653 0.468E-04 47921.2448
88 -279.588248 0.498E-03 0.507645 0.551E-02 0.006650 0.464E-04 47928.0645
89 -279.588202 0.495E-03 0.507171 0.547E-02 0.006645 0.461E-04 48096.3218
90 -279.588198 0.488E-03 0.507099 0.540E-02 0.006645 0.456E-04 48116.6055
91 -279.588187 0.483E-03 0.506988 0.534E-02 0.006644 0.451E-04 48372.6348
92 -279.588150 0.479E-03 0.506607 0.530E-02 0.006640 0.447E-04 48512.1252
93 -279.588237 0.482E-03 0.507592 0.533E-02 0.006648 0.449E-04 48652.2548
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879 -279.587808 0.141E-03 0.504191 0.161E-02 0.006597 0.127E-04 83026.4230
882 -279.587825 0.141E-03 0.504362 0.161E-02 0.006599 0.127E-04 83030.3541
883 -279.587824 0.141E-03 0.504346 0.161E-02 0.006599 0.127E-04 83032.1463
887 -279.587822 0.140E-03 0.504319 0.160E-02 0.006599 0.127E-04 83050.2156
892 -279.587836 0.140E-03 0.504484 0.160E-02 0.006600 0.126E-04 83055.9488
894 -279.587835 0.140E-03 0.504485 0.160E-02 0.006600 0.126E-04 83059.1769
896 -279.587838 0.139E-03 0.504534 0.159E-02 0.006600 0.126E-04 83064.2768
901 -279.587822 0.139E-03 0.504369 0.159E-02 0.006598 0.126E-04 83076.0882
903 -279.587822 0.139E-03 0.504353 0.159E-02 0.006599 0.125E-04 83081.6841
909 -279.587822 0.138E-03 0.504357 0.158E-02 0.006598 0.125E-04 83090.0549
914 -279.587824 0.138E-03 0.504405 0.157E-02 0.006598 0.124E-04 83094.1196
917 -279.587827 0.137E-03 0.504452 0.157E-02 0.006599 0.124E-04 83097.3465
919 -279.587820 0.137E-03 0.504369 0.157E-02 0.006598 0.124E-04 83101.8964
923 -279.587812 0.137E-03 0.504277 0.157E-02 0.006597 0.124E-04 83112.8693
932 -279.587812 0.137E-03 0.504264 0.156E-02 0.006597 0.123E-04 83128.4247
935 -279.587807 0.136E-03 0.504219 0.156E-02 0.006597 0.123E-04 83130.0651
937 -279.587797 0.136E-03 0.504104 0.156E-02 0.006596 0.123E-04 83136.8511
938 -279.587793 0.136E-03 0.504053 0.155E-02 0.006596 0.123E-04 83138.5206
939 -279.587793 0.136E-03 0.504058 0.155E-02 0.006596 0.123E-04 83140.9936
941 -279.587793 0.136E-03 0.504045 0.155E-02 0.006596 0.122E-04 83149.4448
949 -279.587790 0.136E-03 0.503996 0.155E-02 0.006596 0.122E-04 83159.8219
955 -279.587789 0.135E-03 0.503990 0.154E-02 0.006595 0.122E-04 83172.0705
956 -279.587784 0.135E-03 0.503940 0.154E-02 0.006595 0.122E-04 83178.0210
961 -279.587790 0.135E-03 0.504013 0.154E-02 0.006596 0.122E-04 83182.2765
962 -279.587792 0.135E-03 0.504039 0.154E-02 0.006596 0.122E-04 83184.8874
964 -279.587787 0.135E-03 0.503976 0.154E-02 0.006595 0.122E-04 83187.2971
965 -279.587784 0.135E-03 0.503934 0.154E-02 0.006595 0.121E-04 83188.8317
966 -279.587782 0.135E-03 0.503906 0.154E-02 0.006595 0.121E-04 83192.9333
967 -279.587780 0.134E-03 0.503887 0.154E-02 0.006595 0.121E-04 83195.6046
974 -279.587757 0.133E-03 0.503619 0.151E-02 0.006593 0.120E-04 83205.2788
982 -279.587754 0.132E-03 0.503596 0.151E-02 0.006592 0.119E-04 83216.7781
984 -279.587756 0.132E-03 0.503612 0.150E-02 0.006593 0.119E-04 83219.2889
985 -279.587757 0.131E-03 0.503625 0.150E-02 0.006593 0.119E-04 83223.9753
987 -279.587761 0.131E-03 0.503648 0.150E-02 0.006593 0.119E-04 83229.0000
988 -279.587766 0.131E-03 0.503692 0.150E-02 0.006594 0.119E-04 83237.9218
998 -279.587768 0.130E-03 0.503691 0.149E-02 0.006594 0.118E-04 83241.0271
1004 -279.587764 0.130E-03 0.503624 0.148E-02 0.006594 0.118E-04 83250.8093
1012 -279.587760 0.130E-03 0.503569 0.148E-02 0.006594 0.117E-04 83253.6117
1013 -279.587758 0.129E-03 0.503562 0.148E-02 0.006594 0.117E-04 83260.4773
1016 -279.587750 0.129E-03 0.503473 0.147E-02 0.006593 0.117E-04 83265.9070
1019 -279.587745 0.129E-03 0.503406 0.147E-02 0.006592 0.117E-04 83268.8057
1021 -279.587760 0.129E-03 0.503592 0.147E-02 0.006594 0.117E-04 83273.1702
1024 -279.587758 0.129E-03 0.503578 0.147E-02 0.006593 0.116E-04 83280.3247
1025 -279.587758 0.129E-03 0.503573 0.147E-02 0.006593 0.116E-04 83282.5858
1028 -279.587755 0.128E-03 0.503525 0.146E-02 0.006593 0.116E-04 83288.7276
1039 -279.587759 0.128E-03 0.503589 0.146E-02 0.006594 0.116E-04 83295.1586
1047 -279.587765 0.127E-03 0.503648 0.145E-02 0.006594 0.115E-04 83307.3170
1048 -279.587761 0.127E-03 0.503614 0.145E-02 0.006594 0.115E-04 83309.3940
1050 -279.587753 0.127E-03 0.503523 0.145E-02 0.006593 0.115E-04 83310.6150
1053 -279.587758 0.127E-03 0.503582 0.145E-02 0.006593 0.115E-04 83317.1260
1057 -279.587744 0.127E-03 0.503438 0.145E-02 0.006592 0.115E-04 83319.3394
1063 -279.587741 0.126E-03 0.503412 0.144E-02 0.006592 0.114E-04 83327.4340
1065 -279.587741 0.126E-03 0.503421 0.144E-02 0.006592 0.114E-04 83328.6831
1067 -279.587741 0.126E-03 0.503418 0.144E-02 0.006592 0.114E-04 83337.1463
1073 -279.587734 0.125E-03 0.503330 0.143E-02 0.006591 0.113E-04 83345.1820
1079 -279.587737 0.125E-03 0.503369 0.142E-02 0.006591 0.113E-04 83352.9993
1080 -279.587738 0.125E-03 0.503376 0.142E-02 0.006591 0.113E-04 83355.0121
1081 -279.587734 0.125E-03 0.503330 0.142E-02 0.006591 0.113E-04 83357.1195
1088 -279.587729 0.124E-03 0.503247 0.142E-02 0.006591 0.113E-04 83367.2120
1095 -279.587732 0.124E-03 0.503275 0.141E-02 0.006591 0.112E-04 83377.2509
1100 -279.587732 0.123E-03 0.503279 0.141E-02 0.006591 0.112E-04 83382.8734
1108 -279.587725 0.123E-03 0.503180 0.140E-02 0.006591 0.111E-04 83391.0548
1115 -279.587730 0.122E-03 0.503236 0.139E-02 0.006591 0.111E-04 83401.8430
1119 -279.587737 0.122E-03 0.503300 0.139E-02 0.006592 0.111E-04 83403.1477
1123 -279.587733 0.122E-03 0.503260 0.139E-02 0.006591 0.110E-04 83411.0981
1127 -279.587734 0.122E-03 0.503257 0.139E-02 0.006592 0.110E-04 83422.7276
1132 -279.587732 0.121E-03 0.503235 0.138E-02 0.006592 0.110E-04 83426.5184
1138 -279.587736 0.121E-03 0.503293 0.138E-02 0.006592 0.109E-04 83428.9636
1145 -279.587734 0.120E-03 0.503252 0.137E-02 0.006592 0.109E-04 83436.1966
1149 -279.587739 0.120E-03 0.503298 0.137E-02 0.006592 0.109E-04 83443.6526
1151 -279.587738 0.120E-03 0.503280 0.137E-02 0.006592 0.108E-04 83448.5381
1159 -279.587732 0.119E-03 0.503200 0.136E-02 0.006592 0.108E-04 83463.3004
1166 -279.587748 0.119E-03 0.503372 0.135E-02 0.006593 0.107E-04 83466.5302
1167 -279.587744 0.119E-03 0.503327 0.135E-02 0.006593 0.107E-04 83467.7833
1171 -279.587747 0.118E-03 0.503355 0.135E-02 0.006593 0.107E-04 83474.1608
1179 -279.587756 0.118E-03 0.503431 0.134E-02 0.006594 0.106E-04 83482.2010
1186 -279.587764 0.117E-03 0.503515 0.134E-02 0.006595 0.106E-04 83489.1953
1189 -279.587768 0.117E-03 0.503568 0.134E-02 0.006595 0.106E-04 83498.8096
1193 -279.587757 0.117E-03 0.503447 0.133E-02 0.006594 0.106E-04 83500.7783
1199 -279.587745 0.117E-03 0.503323 0.133E-02 0.006593 0.106E-04 83509.9024
1201 -279.587744 0.116E-03 0.503319 0.133E-02 0.006593 0.105E-04 83511.5276
1203 -279.587735 0.116E-03 0.503229 0.133E-02 0.006592 0.105E-04 83514.3132
1206 -279.587730 0.116E-03 0.503176 0.132E-02 0.006592 0.105E-04 83519.5459
1215 -279.587731 0.116E-03 0.503200 0.132E-02 0.006592 0.105E-04 83528.2451
1220 -279.587723 0.116E-03 0.503120 0.132E-02 0.006591 0.105E-04 83534.5850
1225 -279.587716 0.115E-03 0.503025 0.131E-02 0.006590 0.104E-04 83542.8782
1228 -279.587703 0.115E-03 0.502885 0.131E-02 0.006589 0.104E-04 83547.2746
1238 -279.587707 0.115E-03 0.502921 0.131E-02 0.006589 0.104E-04 83556.5282
1239 -279.587709 0.115E-03 0.502948 0.131E-02 0.006590 0.104E-04 83557.6739
1241 -279.587711 0.115E-03 0.502974 0.131E-02 0.006590 0.104E-04 83560.3586
1245 -279.587715 0.115E-03 0.503001 0.131E-02 0.006590 0.104E-04 83568.8141
1254 -279.587725 0.115E-03 0.503100 0.131E-02 0.006591 0.104E-04 83573.9658
1259 -279.587723 0.115E-03 0.503076 0.131E-02 0.006591 0.104E-04 83583.8705
1267 -279.587724 0.114E-03 0.503096 0.130E-02 0.006591 0.103E-04 83587.9147
1269 -279.587723 0.114E-03 0.503091 0.130E-02 0.006591 0.103E-04 83594.2983
1270 -279.587721 0.114E-03 0.503060 0.130E-02 0.006591 0.103E-04 83597.6660
1277 -279.587707 0.113E-03 0.502905 0.129E-02 0.006590 0.103E-04 83603.7252
1286 -279.587711 0.113E-03 0.502928 0.128E-02 0.006590 0.102E-04 83611.9298
1287 -279.587716 0.113E-03 0.502996 0.129E-02 0.006590 0.102E-04 83633.4182
1319 -279.587740 0.112E-03 0.503308 0.127E-02 0.006592 0.101E-04 83635.7313
1324 -279.587740 0.111E-03 0.503316 0.127E-02 0.006592 0.101E-04 83636.8284
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
6.592495448485617E-003
-------
.. >>>>> [ RES MEM : 14.026142 GB ] [ VIRT MEM : 26.754910 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 145412.253132 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 10485732
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.626434 GB ] [ VIRT MEM : 25.250870 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 145412.612775 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 10485732
* pt2_n_tasks_max 870
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9353643614546271
Summary at N_det = 10485760
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -279.53113266
# PT2 -0.05660694 0.00011106
# rPT2 -0.05623620 0.00011034
#
# E+PT2 -279.58773960 0.00011106
# E+rPT2 -279.58736887 0.00011034
# ============ =============================
N_det = 10485760
N_states = 1
* State 1
< S^2 > = 3.630617461844651E-003
E = -279.531132664566
Variance = 0.503298915376085 +/- 1.266971856487919E-003
PT norm = 8.119418358777689E-002 +/- 6.189832879773976E-005
PT2 = -5.660694040657829E-002 +/- 1.110648806947451E-004
rPT2 = -5.623620349102360E-002 +/- 1.103374813511404E-004
E+PT2 = -279.587739604973 +/- 1.110648806947451E-004
E+rPT2 = -279.587368868057 +/- 1.103374813511404E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.107726414916
Ven = -1076.45032584741
Vee = 305.579943254769
Vecp = 0.000000000000000E+000
T = 279.231523513162
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0640 -279.62885491
-0.0715 -279.63103491
-0.0796 -279.63011768
-0.0876 -279.63015802
-0.0959 -279.63061858
-0.1063 -279.62947420
-0.1182 -279.62909867
=========== ===================
* Number of unique alpha determinants 1008283
* Number of unique beta determinants 1008324
.. >>>>> [ RES MEM : 12.838772 GB ] [ VIRT MEM : 27.401535 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 145654.812455 s ] [ CPU TIME: ************** s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 20971520
* Number of threads for diagonalization 128
* Memory(Gb) 34.66776971891522
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -279.5311326646 0.003631 0.154E-02
1 -279.5437700488 0.003285 0.208E-03
2 -279.5441309339 0.003434 0.229E-04
3 -279.5441988030 0.003505 0.307E-05
4 -279.5442195395 0.003526 0.101E-05
5 -279.5442275836 0.003529 0.389E-06
6 -279.5442305901 0.003536 0.117E-06
7 -279.5442314721 0.003541 0.290E-07
8 -279.5442316718 0.003542 0.660E-08
9 -279.5442317154 0.003543 0.144E-08
10 -279.5442317250 0.003543 0.321E-09
11 -279.5442317272 0.003544 0.760E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 35.656696 GB ] [ VIRT MEM : 55.576283 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 147972.468398 s ] [ CPU TIME: ************** s ] <<<<< ..
.. >>>>> [ RES MEM : 12.687889 GB ] [ VIRT MEM : 27.216888 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 147974.542344 s ] [ CPU TIME: ************** s ] <<<<< ..
* Energy of state 1 -279.5442317271637
* S^2 of state 1 0.3543754030227017E-02
* Saved determinants 20971520
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 12.679710 GB ] [ VIRT MEM : 27.216888 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 148084.644368 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 20971471
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 11.713501 GB ] [ VIRT MEM : 24.330894 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 148091.628334 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 20971471
* pt2_n_tasks_max 870
* PT2 Energy denominator -279.5442317271637
.. >>>>> [ RES MEM : 15.013573 GB ] [ VIRT MEM : 27.819023 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 148102.034981 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 20971471
* Number of comb teeth 100
.. >>>>> [ RES MEM : 15.013573 GB ] [ VIRT MEM : 27.819023 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 148102.479267 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 20971471
* pt2_n_tasks_max 870
* Number of tasks 21669831
* Number of fragmented tasks 11966
* Number of threads for PT2 128
* Memory (Gb) 53.52876640919596
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -279.595174 0.205E-02 0.471463 0.230E-01 0.005733 0.195E-03 1597.9295
4 -279.594188 0.173E-02 0.458484 0.207E-01 0.005663 0.152E-03 1960.1320
5 -279.595069 0.161E-02 0.471033 0.206E-01 0.005724 0.132E-03 2255.4424
6 -279.593782 0.188E-02 0.455944 0.230E-01 0.005609 0.161E-03 2584.7526
7 -279.593884 0.158E-02 0.455914 0.193E-01 0.005630 0.137E-03 2798.1566
8 -279.593640 0.138E-02 0.452318 0.170E-01 0.005614 0.119E-03 3089.5802
9 -279.594081 0.129E-02 0.457610 0.159E-01 0.005648 0.109E-03 3354.3655
10 -279.593775 0.120E-02 0.453665 0.147E-01 0.005623 0.101E-03 3392.1036
11 -279.594147 0.114E-02 0.456656 0.136E-01 0.005671 0.102E-03 3440.3513
12 -279.594471 0.109E-02 0.460490 0.130E-01 0.005696 0.969E-04 3651.5282
13 -279.593994 0.111E-02 0.455432 0.130E-01 0.005651 0.100E-03 3697.0740
14 -279.593565 0.112E-02 0.450632 0.130E-01 0.005611 0.101E-03 3890.8788
15 -279.593324 0.106E-02 0.447906 0.123E-01 0.005591 0.961E-04 4027.8948
16 -279.593262 0.997E-03 0.447394 0.115E-01 0.005583 0.901E-04 4045.5507
17 -279.593039 0.962E-03 0.444866 0.111E-01 0.005562 0.871E-04 4093.9931
18 -279.593503 0.102E-02 0.450575 0.120E-01 0.005598 0.898E-04 4241.1026
19 -279.593636 0.972E-03 0.452177 0.114E-01 0.005609 0.851E-04 4454.8989
20 -279.593694 0.923E-03 0.452971 0.109E-01 0.005612 0.808E-04 4668.7389
21 -279.593831 0.891E-03 0.454100 0.104E-01 0.005627 0.785E-04 4680.4346
22 -279.593815 0.849E-03 0.454503 0.993E-02 0.005620 0.752E-04 4759.2593
23 -279.593673 0.824E-03 0.453227 0.957E-02 0.005604 0.736E-04 4821.2486
24 -279.593770 0.795E-03 0.453766 0.917E-02 0.005619 0.720E-04 4923.5586
25 -279.593727 0.763E-03 0.453417 0.879E-02 0.005613 0.694E-04 4964.7852
26 -279.593387 0.809E-03 0.449620 0.928E-02 0.005582 0.736E-04 5003.9523
27 -279.593261 0.788E-03 0.448315 0.902E-02 0.005570 0.717E-04 5201.8166
28 -279.593100 0.777E-03 0.446229 0.894E-02 0.005558 0.702E-04 5367.8231
29 -279.593286 0.770E-03 0.448243 0.882E-02 0.005577 0.701E-04 5526.7603
30 -279.593335 0.745E-03 0.448947 0.855E-02 0.005581 0.678E-04 5669.6145
31 -279.593362 0.721E-03 0.449326 0.828E-02 0.005582 0.656E-04 5714.2081
32 -279.593517 0.715E-03 0.451431 0.829E-02 0.005595 0.648E-04 5834.8455
33 -279.593494 0.694E-03 0.450898 0.805E-02 0.005595 0.630E-04 5893.2817
34 -279.593561 0.677E-03 0.452117 0.791E-02 0.005597 0.611E-04 6064.8985
35 -279.593302 0.707E-03 0.449188 0.822E-02 0.005573 0.641E-04 6093.7083
36 -279.593287 0.687E-03 0.448759 0.800E-02 0.005574 0.623E-04 6174.7963
37 -279.593326 0.671E-03 0.449362 0.781E-02 0.005575 0.608E-04 6212.9638
38 -279.593162 0.673E-03 0.447424 0.785E-02 0.005561 0.609E-04 6253.7414
39 -279.593184 0.655E-03 0.447399 0.764E-02 0.005566 0.594E-04 6311.1462
40 -279.593256 0.643E-03 0.448015 0.747E-02 0.005574 0.585E-04 6352.7764
41 -279.593281 0.627E-03 0.448381 0.729E-02 0.005575 0.570E-04 6478.8795
42 -279.593387 0.620E-03 0.449456 0.718E-02 0.005586 0.566E-04 6584.2937
43 -279.593378 0.606E-03 0.449211 0.702E-02 0.005587 0.553E-04 6720.3430
44 -279.593226 0.611E-03 0.447568 0.705E-02 0.005572 0.559E-04 6780.8407
45 -279.593284 0.602E-03 0.447929 0.691E-02 0.005580 0.555E-04 6814.5460
46 -279.593290 0.588E-03 0.448099 0.676E-02 0.005579 0.543E-04 6831.7608
47 -279.593311 0.570E-03 0.448307 0.657E-02 0.005581 0.523E-04 6954.5390
48 -279.593236 0.563E-03 0.447285 0.651E-02 0.005576 0.515E-04 6992.6672
49 -279.593276 0.553E-03 0.447745 0.639E-02 0.005579 0.505E-04 7038.5693
50 -279.593232 0.544E-03 0.447341 0.627E-02 0.005575 0.499E-04 7102.2838
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1445 -279.593389 0.113E-03 0.448005 0.129E-02 0.005601 0.102E-04 16841.9583
1446 -279.593386 0.113E-03 0.447967 0.129E-02 0.005601 0.102E-04 16849.5844
1453 -279.593403 0.113E-03 0.448147 0.129E-02 0.005602 0.102E-04 16857.0741
1456 -279.593401 0.113E-03 0.448115 0.129E-02 0.005602 0.102E-04 16868.6195
1464 -279.593401 0.113E-03 0.448120 0.129E-02 0.005602 0.102E-04 16890.3863
1468 -279.593393 0.112E-03 0.448028 0.128E-02 0.005601 0.102E-04 16897.9302
1474 -279.593388 0.112E-03 0.447972 0.128E-02 0.005601 0.102E-04 16900.4645
1481 -279.593381 0.112E-03 0.447884 0.128E-02 0.005600 0.101E-04 16913.5673
1483 -279.593378 0.112E-03 0.447851 0.128E-02 0.005600 0.101E-04 16916.7475
1487 -279.593372 0.112E-03 0.447775 0.128E-02 0.005600 0.101E-04 16927.9328
1493 -279.593380 0.112E-03 0.447857 0.128E-02 0.005600 0.101E-04 16935.7691
1497 -279.593378 0.111E-03 0.447835 0.127E-02 0.005600 0.101E-04 16941.2668
1502 -279.593379 0.111E-03 0.447861 0.127E-02 0.005600 0.101E-04 16952.8626
1503 -279.593380 0.111E-03 0.447869 0.127E-02 0.005600 0.101E-04 16954.9627
1515 -279.593369 0.111E-03 0.447777 0.127E-02 0.005599 0.100E-04 16976.8464
1519 -279.593366 0.110E-03 0.447746 0.126E-02 0.005599 0.100E-04 16982.5559
1521 -279.593364 0.110E-03 0.447712 0.126E-02 0.005599 0.999E-05 16986.4871
1527 -279.593365 0.110E-03 0.447728 0.126E-02 0.005599 0.999E-05 16998.3512
1528 -279.593365 0.110E-03 0.447735 0.126E-02 0.005599 0.998E-05 17003.0411
1534 -279.593364 0.110E-03 0.447722 0.126E-02 0.005599 0.996E-05 17013.3264
1538 -279.593359 0.110E-03 0.447681 0.126E-02 0.005598 0.995E-05 17020.2012
1540 -279.593364 0.110E-03 0.447738 0.125E-02 0.005599 0.994E-05 17022.6564
1547 -279.593370 0.110E-03 0.447805 0.125E-02 0.005599 0.994E-05 17038.2595
1549 -279.593370 0.110E-03 0.447789 0.125E-02 0.005599 0.993E-05 17039.8347
1562 -279.593375 0.109E-03 0.447833 0.124E-02 0.005600 0.986E-05 17061.8858
1565 -279.593376 0.109E-03 0.447844 0.124E-02 0.005600 0.985E-05 17070.1471
1568 -279.593380 0.109E-03 0.447886 0.124E-02 0.005600 0.986E-05 17071.8411
1575 -279.593368 0.109E-03 0.447758 0.124E-02 0.005599 0.986E-05 17081.8993
1577 -279.593371 0.109E-03 0.447787 0.124E-02 0.005599 0.985E-05 17088.5639
1583 -279.593370 0.108E-03 0.447796 0.124E-02 0.005599 0.982E-05 17098.3861
1584 -279.593373 0.108E-03 0.447837 0.124E-02 0.005599 0.982E-05 17100.3856
1588 -279.593368 0.108E-03 0.447783 0.124E-02 0.005599 0.980E-05 17103.7452
1590 -279.593371 0.108E-03 0.447819 0.124E-02 0.005599 0.979E-05 17115.4438
1600 -279.593386 0.108E-03 0.447995 0.123E-02 0.005601 0.974E-05 17123.4309
1601 -279.593382 0.108E-03 0.447946 0.123E-02 0.005600 0.974E-05 17134.6411
1613 -279.593393 0.107E-03 0.448095 0.123E-02 0.005601 0.971E-05 17146.6026
1618 -279.593396 0.107E-03 0.448142 0.123E-02 0.005601 0.971E-05 17155.0247
1619 -279.593394 0.107E-03 0.448108 0.123E-02 0.005601 0.971E-05 17156.0439
1624 -279.593395 0.107E-03 0.448125 0.122E-02 0.005601 0.968E-05 17167.7543
1628 -279.593407 0.107E-03 0.448269 0.122E-02 0.005602 0.967E-05 17175.0989
1633 -279.593407 0.107E-03 0.448281 0.122E-02 0.005602 0.966E-05 17194.0496
1643 -279.593407 0.107E-03 0.448287 0.122E-02 0.005602 0.963E-05 17201.6496
1648 -279.593407 0.106E-03 0.448297 0.122E-02 0.005602 0.960E-05 17208.4300
1655 -279.593411 0.106E-03 0.448337 0.121E-02 0.005602 0.958E-05 17221.7852
1663 -279.593422 0.106E-03 0.448443 0.121E-02 0.005603 0.957E-05 17233.3022
1668 -279.593427 0.106E-03 0.448514 0.121E-02 0.005604 0.955E-05 17240.6003
1676 -279.593420 0.105E-03 0.448426 0.121E-02 0.005603 0.952E-05 17252.6133
1681 -279.593424 0.105E-03 0.448465 0.120E-02 0.005604 0.950E-05 17261.6611
1685 -279.593429 0.105E-03 0.448517 0.120E-02 0.005604 0.949E-05 17265.3487
1687 -279.593434 0.105E-03 0.448567 0.120E-02 0.005605 0.948E-05 17273.6040
1691 -279.593437 0.105E-03 0.448595 0.120E-02 0.005605 0.947E-05 17280.2671
1695 -279.593432 0.105E-03 0.448538 0.120E-02 0.005605 0.947E-05 17287.3746
1699 -279.593426 0.105E-03 0.448476 0.120E-02 0.005604 0.946E-05 17296.2227
1708 -279.593421 0.104E-03 0.448405 0.119E-02 0.005604 0.943E-05 17310.2445
1715 -279.593427 0.104E-03 0.448470 0.119E-02 0.005604 0.941E-05 17316.8908
1719 -279.593440 0.104E-03 0.448620 0.119E-02 0.005605 0.941E-05 17323.2756
1720 -279.593438 0.104E-03 0.448591 0.119E-02 0.005605 0.941E-05 17335.8234
1733 -279.593423 0.104E-03 0.448430 0.119E-02 0.005604 0.936E-05 17343.3362
1735 -279.593422 0.104E-03 0.448414 0.119E-02 0.005604 0.936E-05 17352.6299
1741 -279.593418 0.103E-03 0.448357 0.118E-02 0.005603 0.935E-05 17357.5969
1744 -279.593428 0.104E-03 0.448466 0.119E-02 0.005604 0.936E-05 17365.9379
1749 -279.593425 0.103E-03 0.448425 0.118E-02 0.005604 0.933E-05 17370.2327
1761 -279.593430 0.103E-03 0.448489 0.118E-02 0.005605 0.928E-05 17391.8110
1781 -279.593422 0.103E-03 0.448380 0.118E-02 0.005604 0.928E-05 17394.6172
1792 -279.593443 0.103E-03 0.448623 0.118E-02 0.005606 0.927E-05 17416.3664
1823 -279.593440 0.101E-03 0.448558 0.116E-02 0.005606 0.917E-05 17425.4304
1835 -279.593439 0.101E-03 0.448546 0.116E-02 0.005606 0.913E-05 17430.8064
1849 -279.593443 0.101E-03 0.448614 0.115E-02 0.005606 0.908E-05 17435.5123
1869 -279.593444 0.100E-03 0.448668 0.115E-02 0.005606 0.903E-05 17455.5499
1875 -279.593442 0.998E-04 0.448641 0.114E-02 0.005606 0.901E-05 17461.5366
1908 -279.593460 0.989E-04 0.448852 0.113E-02 0.005607 0.893E-05 17474.5937
1925 -279.593455 0.984E-04 0.448786 0.113E-02 0.005607 0.888E-05 17491.1658
1926 -279.593454 0.983E-04 0.448771 0.113E-02 0.005607 0.887E-05 17532.7519
2042 -279.593417 0.949E-04 0.448348 0.109E-02 0.005603 0.857E-05 17535.8092
2043 -279.593423 0.951E-04 0.448410 0.109E-02 0.005604 0.858E-05 17537.7097
2048 -279.593421 0.952E-04 0.448382 0.109E-02 0.005604 0.859E-05 17540.0722
2058 -279.593431 0.950E-04 0.448499 0.109E-02 0.005605 0.858E-05 17541.5190
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
5.604298660880187E-003
-------
.. >>>>> [ RES MEM : 20.418194 GB ] [ VIRT MEM : 34.304550 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 165724.982440 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 20971471
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 20.418194 GB ] [ VIRT MEM : 34.304550 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 165725.455007 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 20971471
* pt2_n_tasks_max 870
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9441403023878876
Summary at N_det = 20971520
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -279.54423173
# PT2 -0.04919813 0.00009483
# rPT2 -0.04892395 0.00009430
#
# E+PT2 -279.59342986 0.00009483
# E+rPT2 -279.59315568 0.00009430
# ============ =============================
N_det = 20971520
N_states = 1
* State 1
< S^2 > = 3.543754030227017E-003
E = -279.544231727164
Variance = 0.448505008019515 +/- 1.086106642276037E-003
PT norm = 7.486186386191696E-002 +/- 5.718128741906588E-005
PT2 = -4.919813451429249E-002 +/- 9.483338401637461E-005
rPT2 = -4.892395008633865E-002 +/- 9.430487135214133E-005
E+PT2 = -279.593429861678 +/- 9.483338401637461E-005
E+rPT2 = -279.593155677250 +/- 9.430487135214133E-005
-----
Energy components
=================
State 1
---------
Vnn = 212.107726414916
Ven = -1076.47360101818
Vee = 305.559101158033
Vecp = 0.000000000000000E+000
T = 279.262541718063
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0562 -279.63187337
-0.0640 -279.63043862
-0.0715 -279.63110388
-0.0796 -279.63051181
-0.0876 -279.63044343
-0.0959 -279.63070817
-0.1063 -279.62984806
=========== ===================
* Number of unique alpha determinants 1752707
* Number of unique beta determinants 1752220
.. >>>>> [ RES MEM : 24.459648 GB ] [ VIRT MEM : 41.517086 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 166871.224159 s ] [ CPU TIME: ************** s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 41943040
* Number of threads for diagonalization 128
* Memory(Gb) 67.94998697936535
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -279.5442317272 0.003544 0.142E-02
1 -279.5560634795 0.003060 0.197E-03
2 -279.5564205707 0.003193 0.241E-04
3 -279.5564885223 0.003250 0.320E-05
4 -279.5565096772 0.003263 0.104E-05
5 -279.5565180380 0.003260 0.439E-06
6 -279.5565216042 0.003264 0.156E-06
7 -279.5565228391 0.003268 0.439E-07
8 -279.5565231488 0.003270 0.105E-07
9 -279.5565232187 0.003271 0.234E-08
10 -279.5565232345 0.003272 0.545E-09
11 -279.5565232383 0.003272 0.138E-09
12 -279.5565232393 0.003272 0.363E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 71.975197 GB ] [ VIRT MEM : 97.892101 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 176889.556411 s ] [ CPU TIME: ************** s ] <<<<< ..
.. >>>>> [ RES MEM : 24.162640 GB ] [ VIRT MEM : 41.173332 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 176893.855073 s ] [ CPU TIME: ************** s ] <<<<< ..
* Energy of state 1 -279.5565232392672
* S^2 of state 1 0.3272314699090319E-02
* Saved determinants 41943040
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 24.154903 GB ] [ VIRT MEM : 41.173332 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 177125.413627 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41942845
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 21.974148 GB ] [ VIRT MEM : 35.437794 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 177139.768114 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41942845
* pt2_n_tasks_max 870
* PT2 Energy denominator -279.5565232392672
.. >>>>> [ RES MEM : 28.318874 GB ] [ VIRT MEM : 42.172176 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 177163.571514 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41942845
* Number of comb teeth 100
.. >>>>> [ RES MEM : 28.318874 GB ] [ VIRT MEM : 42.172176 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 177164.534837 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41942845
* pt2_n_tasks_max 870
* Number of tasks 42634546
* Number of fragmented tasks 12419
* Number of threads for PT2 128
* Memory (Gb) 55.81548011731356
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -279.594493 0.323E-02 0.352798 0.445E-01 0.004268 0.226E-03 2993.5917
4 -279.595776 0.258E-02 0.366293 0.333E-01 0.004385 0.198E-03 3696.0010
5 -279.596373 0.206E-02 0.369990 0.255E-01 0.004469 0.175E-03 4282.9436
6 -279.597210 0.188E-02 0.379774 0.230E-01 0.004543 0.161E-03 4935.3635
7 -279.597214 0.157E-02 0.379313 0.192E-01 0.004547 0.135E-03 5404.4583
8 -279.597890 0.152E-02 0.387460 0.186E-01 0.004605 0.131E-03 5984.4940
9 -279.598112 0.136E-02 0.388030 0.163E-01 0.004644 0.122E-03 6547.9792
10 -279.599337 0.175E-02 0.400991 0.198E-01 0.004761 0.163E-03 6624.1266
11 -279.599223 0.158E-02 0.399620 0.179E-01 0.004751 0.147E-03 6745.3760
12 -279.599206 0.144E-02 0.399245 0.163E-01 0.004753 0.134E-03 7090.1504
13 -279.598805 0.139E-02 0.394540 0.157E-01 0.004718 0.128E-03 7195.8722
14 -279.598622 0.130E-02 0.393030 0.146E-01 0.004695 0.121E-03 7517.4957
15 -279.599026 0.127E-02 0.398278 0.146E-01 0.004726 0.116E-03 7825.1698
16 -279.599336 0.123E-02 0.401220 0.140E-01 0.004759 0.114E-03 7829.3930
17 -279.599799 0.125E-02 0.406831 0.143E-01 0.004798 0.114E-03 7938.8417
18 -279.599962 0.119E-02 0.409636 0.138E-01 0.004805 0.108E-03 8152.8868
19 -279.600178 0.114E-02 0.412530 0.133E-01 0.004820 0.103E-03 8534.3720
20 -279.599813 0.114E-02 0.408467 0.133E-01 0.004786 0.103E-03 8952.3090
21 -279.599749 0.109E-02 0.407889 0.126E-01 0.004779 0.985E-04 8997.2110
22 -279.599608 0.105E-02 0.406317 0.122E-01 0.004766 0.948E-04 9151.4107
23 -279.599445 0.101E-02 0.404249 0.118E-01 0.004753 0.915E-04 9269.4566
24 -279.599450 0.971E-03 0.403928 0.113E-01 0.004756 0.876E-04 9484.2256
25 -279.599498 0.932E-03 0.404725 0.109E-01 0.004758 0.840E-04 9542.3517
26 -279.599181 0.949E-03 0.401330 0.110E-01 0.004727 0.859E-04 9628.2196
27 -279.599360 0.930E-03 0.402971 0.107E-01 0.004746 0.847E-04 9964.4747
28 -279.599226 0.906E-03 0.401216 0.104E-01 0.004736 0.822E-04 10273.7577
29 -279.599260 0.874E-03 0.401426 0.101E-01 0.004740 0.794E-04 10599.5700
30 -279.599053 0.870E-03 0.398771 0.101E-01 0.004724 0.784E-04 10899.2579
31 -279.598985 0.844E-03 0.398514 0.976E-02 0.004714 0.765E-04 10976.5214
32 -279.598943 0.819E-03 0.398048 0.947E-02 0.004710 0.740E-04 11250.7064
33 -279.598754 0.816E-03 0.395898 0.943E-02 0.004693 0.737E-04 11353.0212
34 -279.598668 0.796E-03 0.395261 0.916E-02 0.004683 0.722E-04 11657.4653
35 -279.598732 0.775E-03 0.396099 0.894E-02 0.004687 0.703E-04 11759.0386
36 -279.598821 0.758E-03 0.397048 0.873E-02 0.004695 0.686E-04 11855.0444
37 -279.598892 0.740E-03 0.397914 0.853E-02 0.004701 0.670E-04 11964.1794
38 -279.598901 0.721E-03 0.397919 0.830E-02 0.004703 0.652E-04 12010.7222
39 -279.598915 0.702E-03 0.398034 0.809E-02 0.004704 0.635E-04 12081.3320
40 -279.598972 0.686E-03 0.398526 0.790E-02 0.004711 0.623E-04 12166.7468
41 -279.598821 0.685E-03 0.396821 0.787E-02 0.004697 0.621E-04 12406.1584
42 -279.598828 0.668E-03 0.396942 0.768E-02 0.004698 0.606E-04 12667.3170
43 -279.598844 0.652E-03 0.397170 0.750E-02 0.004700 0.592E-04 12914.1677
44 -279.598736 0.646E-03 0.395845 0.745E-02 0.004691 0.585E-04 12945.4073
45 -279.598674 0.635E-03 0.395113 0.731E-02 0.004686 0.574E-04 13076.8033
46 -279.598635 0.621E-03 0.394691 0.716E-02 0.004682 0.562E-04 13090.6251
47 -279.598802 0.630E-03 0.397074 0.740E-02 0.004693 0.561E-04 13338.7921
48 -279.598956 0.636E-03 0.398800 0.745E-02 0.004707 0.565E-04 13410.2850
49 -279.598896 0.625E-03 0.398005 0.734E-02 0.004703 0.555E-04 13494.6380
50 -279.598836 0.616E-03 0.397303 0.722E-02 0.004697 0.546E-04 13651.6324
51 -279.598868 0.604E-03 0.397671 0.709E-02 0.004700 0.536E-04 13730.9220
52 -279.598916 0.594E-03 0.398239 0.697E-02 0.004704 0.527E-04 13830.0949
53 -279.598869 0.585E-03 0.397674 0.686E-02 0.004700 0.518E-04 13915.3202
54 -279.598773 0.582E-03 0.396481 0.684E-02 0.004693 0.514E-04 14015.2821
55 -279.598741 0.572E-03 0.396049 0.673E-02 0.004690 0.505E-04 14060.1826
56 -279.598629 0.573E-03 0.394804 0.673E-02 0.004680 0.507E-04 14141.4521
58 -279.598654 0.554E-03 0.394993 0.650E-02 0.004683 0.490E-04 14265.4030
59 -279.598656 0.544E-03 0.394963 0.639E-02 0.004684 0.481E-04 14277.4128
60 -279.598883 0.581E-03 0.397469 0.676E-02 0.004705 0.517E-04 14321.3887
61 -279.598880 0.572E-03 0.397473 0.665E-02 0.004704 0.508E-04 14405.4040
62 -279.599023 0.580E-03 0.399172 0.676E-02 0.004716 0.515E-04 14454.5335
63 -279.598959 0.575E-03 0.398532 0.668E-02 0.004710 0.511E-04 14489.4616
64 -279.599005 0.567E-03 0.399109 0.660E-02 0.004713 0.504E-04 14497.6904
65 -279.598977 0.559E-03 0.398848 0.651E-02 0.004711 0.497E-04 14580.8918
67 -279.599043 0.555E-03 0.399324 0.642E-02 0.004719 0.497E-04 14628.2568
68 -279.599202 0.570E-03 0.401020 0.655E-02 0.004734 0.514E-04 14663.7951
69 -279.599301 0.570E-03 0.402330 0.659E-02 0.004742 0.512E-04 14762.5578
71 -279.599194 0.562E-03 0.401125 0.649E-02 0.004732 0.504E-04 14835.0867
73 -279.599172 0.548E-03 0.400788 0.633E-02 0.004730 0.492E-04 14849.9032
74 -279.599059 0.552E-03 0.399516 0.637E-02 0.004720 0.496E-04 14969.3788
75 -279.598985 0.550E-03 0.398542 0.636E-02 0.004715 0.492E-04 15004.5408
76 -279.598933 0.545E-03 0.397847 0.631E-02 0.004711 0.487E-04 15074.4676
77 -279.598988 0.541E-03 0.398323 0.625E-02 0.004717 0.484E-04 15140.4589
78 -279.598935 0.536E-03 0.397713 0.620E-02 0.004713 0.480E-04 15178.0891
80 -279.599038 0.530E-03 0.398734 0.610E-02 0.004723 0.476E-04 15313.8395
82 -279.599169 0.525E-03 0.400514 0.608E-02 0.004733 0.471E-04 15414.8295
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1709 -279.598737 0.112E-03 0.396288 0.130E-02 0.004688 0.101E-04 34032.2015
1715 -279.598733 0.112E-03 0.396243 0.129E-02 0.004687 0.101E-04 34043.6728
1716 -279.598732 0.112E-03 0.396230 0.129E-02 0.004687 0.101E-04 34048.9931
1718 -279.598735 0.112E-03 0.396271 0.129E-02 0.004687 0.100E-04 34084.6107
1736 -279.598729 0.111E-03 0.396209 0.128E-02 0.004687 0.999E-05 34112.2509
1738 -279.598728 0.111E-03 0.396189 0.128E-02 0.004687 0.998E-05 34134.2508
1759 -279.598758 0.111E-03 0.396529 0.128E-02 0.004689 0.995E-05 34181.0775
1764 -279.598766 0.110E-03 0.396628 0.127E-02 0.004690 0.993E-05 34197.6954
1767 -279.598774 0.110E-03 0.396730 0.127E-02 0.004691 0.993E-05 34205.9262
1769 -279.598777 0.110E-03 0.396771 0.127E-02 0.004691 0.992E-05 34216.7616
1773 -279.598779 0.110E-03 0.396801 0.127E-02 0.004691 0.991E-05 34231.3544
1776 -279.598779 0.110E-03 0.396805 0.127E-02 0.004691 0.989E-05 34237.2861
1780 -279.598781 0.110E-03 0.396839 0.127E-02 0.004691 0.987E-05 34252.2374
1789 -279.598780 0.110E-03 0.396804 0.126E-02 0.004691 0.985E-05 34274.6968
1792 -279.598773 0.109E-03 0.396721 0.126E-02 0.004691 0.984E-05 34287.2675
1795 -279.598768 0.109E-03 0.396664 0.126E-02 0.004690 0.983E-05 34297.2487
1796 -279.598767 0.109E-03 0.396661 0.126E-02 0.004690 0.982E-05 34329.8008
1812 -279.598764 0.109E-03 0.396624 0.125E-02 0.004690 0.975E-05 34348.1112
1817 -279.598769 0.108E-03 0.396693 0.125E-02 0.004690 0.974E-05 34364.4307
1820 -279.598765 0.108E-03 0.396645 0.125E-02 0.004690 0.974E-05 34369.5805
1823 -279.598760 0.108E-03 0.396588 0.125E-02 0.004689 0.972E-05 34390.3232
1828 -279.598763 0.108E-03 0.396615 0.125E-02 0.004690 0.971E-05 34393.2115
1830 -279.598762 0.108E-03 0.396606 0.124E-02 0.004689 0.970E-05 34397.9298
1835 -279.598756 0.108E-03 0.396543 0.124E-02 0.004689 0.969E-05 34412.7940
1843 -279.598755 0.107E-03 0.396522 0.124E-02 0.004689 0.965E-05 34435.7405
1848 -279.598752 0.107E-03 0.396487 0.124E-02 0.004689 0.962E-05 34452.3431
1855 -279.598748 0.107E-03 0.396443 0.123E-02 0.004688 0.960E-05 34473.7849
1879 -279.598727 0.106E-03 0.396198 0.122E-02 0.004686 0.954E-05 34501.5985
1893 -279.598724 0.106E-03 0.396176 0.122E-02 0.004686 0.950E-05 34507.7588
1906 -279.598721 0.105E-03 0.396113 0.121E-02 0.004686 0.945E-05 34547.4902
1928 -279.598708 0.104E-03 0.395945 0.120E-02 0.004685 0.939E-05 34562.2076
1946 -279.598712 0.104E-03 0.395989 0.120E-02 0.004685 0.936E-05 34571.8469
1965 -279.598706 0.104E-03 0.395923 0.119E-02 0.004685 0.933E-05 34592.6656
1979 -279.598705 0.103E-03 0.395912 0.119E-02 0.004685 0.928E-05 34607.7594
1997 -279.598707 0.103E-03 0.395915 0.118E-02 0.004685 0.924E-05 34630.1557
2021 -279.598695 0.102E-03 0.395794 0.117E-02 0.004684 0.916E-05 34667.8284
2044 -279.598691 0.101E-03 0.395787 0.117E-02 0.004683 0.909E-05 34698.9551
2059 -279.598704 0.101E-03 0.395952 0.117E-02 0.004684 0.909E-05 34724.1762
2065 -279.598710 0.101E-03 0.396010 0.116E-02 0.004685 0.907E-05 34727.9444
2078 -279.598711 0.101E-03 0.396007 0.116E-02 0.004685 0.907E-05 34748.3191
2095 -279.598718 0.101E-03 0.396093 0.116E-02 0.004686 0.905E-05 34756.8579
2108 -279.598718 0.100E-03 0.396104 0.116E-02 0.004685 0.902E-05 34765.1753
2125 -279.598725 0.100E-03 0.396198 0.115E-02 0.004686 0.899E-05 34784.1550
2152 -279.598738 0.997E-04 0.396338 0.115E-02 0.004687 0.896E-05 34821.0388
2156 -279.598736 0.997E-04 0.396316 0.115E-02 0.004687 0.896E-05 34824.8830
2181 -279.598742 0.994E-04 0.396394 0.115E-02 0.004687 0.892E-05 34857.6120
2188 -279.598744 0.992E-04 0.396406 0.114E-02 0.004688 0.890E-05 34882.4416
2204 -279.598760 0.988E-04 0.396591 0.114E-02 0.004689 0.887E-05 34902.7987
2226 -279.598768 0.981E-04 0.396689 0.113E-02 0.004690 0.881E-05 34919.9946
2232 -279.598768 0.979E-04 0.396687 0.113E-02 0.004690 0.879E-05 34935.9174
2239 -279.598778 0.981E-04 0.396788 0.113E-02 0.004691 0.881E-05 34941.6875
2255 -279.598770 0.977E-04 0.396696 0.113E-02 0.004690 0.877E-05 34954.1697
2284 -279.598788 0.970E-04 0.396926 0.112E-02 0.004691 0.871E-05 34980.8642
2288 -279.598788 0.969E-04 0.396943 0.112E-02 0.004691 0.870E-05 34996.6678
2315 -279.598765 0.957E-04 0.396674 0.110E-02 0.004689 0.859E-05 35024.8624
2336 -279.598751 0.951E-04 0.396511 0.109E-02 0.004688 0.854E-05 35035.6885
2337 -279.598752 0.950E-04 0.396520 0.109E-02 0.004688 0.854E-05 35044.7358
2338 -279.598753 0.950E-04 0.396525 0.109E-02 0.004688 0.853E-05 35054.1477
2354 -279.598745 0.946E-04 0.396453 0.109E-02 0.004688 0.850E-05 35061.0083
2370 -279.598747 0.943E-04 0.396482 0.109E-02 0.004688 0.846E-05 35094.3394
2383 -279.598747 0.940E-04 0.396485 0.108E-02 0.004688 0.845E-05 35099.8997
2397 -279.598763 0.939E-04 0.396669 0.108E-02 0.004689 0.844E-05 35123.6166
2420 -279.598767 0.933E-04 0.396702 0.107E-02 0.004690 0.839E-05 35134.8745
2435 -279.598768 0.931E-04 0.396714 0.107E-02 0.004690 0.837E-05 35152.5129
2457 -279.598756 0.928E-04 0.396577 0.107E-02 0.004689 0.834E-05 35177.1668
2467 -279.598749 0.925E-04 0.396482 0.106E-02 0.004688 0.832E-05 35207.3346
2475 -279.598756 0.926E-04 0.396556 0.106E-02 0.004689 0.832E-05 35211.1992
2483 -279.598758 0.924E-04 0.396580 0.106E-02 0.004689 0.831E-05 35226.1480
2518 -279.598762 0.920E-04 0.396633 0.106E-02 0.004689 0.827E-05 35251.8963
2523 -279.598768 0.919E-04 0.396704 0.106E-02 0.004690 0.826E-05 35262.1516
2544 -279.598764 0.914E-04 0.396674 0.105E-02 0.004689 0.822E-05 35295.2524
2554 -279.598772 0.914E-04 0.396755 0.105E-02 0.004690 0.822E-05 35308.1522
2569 -279.598788 0.914E-04 0.396918 0.105E-02 0.004692 0.823E-05 35310.3777
2591 -279.598786 0.904E-04 0.396883 0.104E-02 0.004691 0.814E-05 35345.0501
2618 -279.598776 0.896E-04 0.396783 0.103E-02 0.004691 0.807E-05 35381.0679
2626 -279.598781 0.895E-04 0.396845 0.103E-02 0.004691 0.806E-05 35383.2553
2633 -279.598779 0.894E-04 0.396826 0.103E-02 0.004691 0.805E-05 35387.2721
2655 -279.598779 0.889E-04 0.396808 0.102E-02 0.004691 0.801E-05 35409.7344
2663 -279.598784 0.889E-04 0.396867 0.102E-02 0.004691 0.800E-05 35419.9585
2694 -279.598796 0.887E-04 0.397008 0.102E-02 0.004692 0.799E-05 35466.5165
2706 -279.598802 0.887E-04 0.397089 0.102E-02 0.004693 0.798E-05 35497.0244
2737 -279.598805 0.881E-04 0.397124 0.101E-02 0.004693 0.793E-05 35527.0774
2760 -279.598810 0.877E-04 0.397183 0.101E-02 0.004693 0.788E-05 35545.4366
2771 -279.598806 0.875E-04 0.397127 0.101E-02 0.004693 0.787E-05 35551.1464
2774 -279.598805 0.874E-04 0.397124 0.101E-02 0.004693 0.786E-05 35553.3689
2793 -279.598809 0.872E-04 0.397146 0.100E-02 0.004693 0.784E-05 35574.8297
2801 -279.598807 0.870E-04 0.397134 0.100E-02 0.004693 0.782E-05 35581.4624
2802 -279.598810 0.870E-04 0.397161 0.100E-02 0.004694 0.782E-05 35612.5276
2845 -279.598793 0.863E-04 0.396971 0.994E-03 0.004692 0.776E-05 35628.4867
2871 -279.598814 0.860E-04 0.397209 0.990E-03 0.004694 0.773E-05 35665.3076
2896 -279.598815 0.857E-04 0.397211 0.986E-03 0.004694 0.770E-05 35684.6346
2913 -279.598814 0.854E-04 0.397194 0.983E-03 0.004694 0.768E-05 35705.7145
2914 -279.598813 0.854E-04 0.397183 0.983E-03 0.004694 0.768E-05 35716.0263
2918 -279.598829 0.850E-04 0.397374 0.978E-03 0.004695 0.764E-05 35732.3768
2920 -279.598829 0.849E-04 0.397369 0.977E-03 0.004695 0.764E-05 35749.9469
2945 -279.598830 0.848E-04 0.397380 0.975E-03 0.004695 0.763E-05 35751.2083
2972 -279.598824 0.846E-04 0.397306 0.972E-03 0.004695 0.761E-05 35782.6436
2973 -279.598824 0.846E-04 0.397313 0.972E-03 0.004695 0.761E-05 35868.9281
3103 -279.598789 0.826E-04 0.396896 0.949E-03 0.004692 0.744E-05 35875.7845
3109 -279.598788 0.826E-04 0.396888 0.949E-03 0.004692 0.744E-05 35878.9915
3113 -279.598790 0.825E-04 0.396912 0.948E-03 0.004692 0.743E-05 35880.6737
3118 -279.598788 0.824E-04 0.396888 0.947E-03 0.004692 0.742E-05 35882.1661
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
4.691974867356341E-003
-------
.. >>>>> [ RES MEM : 31.938370 GB ] [ VIRT MEM : 48.143757 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 213202.169381 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41942845
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 31.938370 GB ] [ VIRT MEM : 48.143757 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 213203.088229 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41942845
* pt2_n_tasks_max 870
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9522615727899751
Summary at N_det = 41943040
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -279.55652324
# PT2 -0.04226805 0.00008234
# rPT2 -0.04207066 0.00008196
#
# E+PT2 -279.59879129 0.00008234
# E+rPT2 -279.59859390 0.00008196
# ============ =============================
N_det = 41943040
N_states = 1
* State 1
< S^2 > = 3.272314699090319E-003
E = -279.556523239267
Variance = 0.396930983493601 +/- 9.461292829744013E-004
PT norm = 6.849799170308821E-002 +/- 5.412484367741170E-005
PT2 = -4.226805336814216E-002 +/- 8.233976459041430E-005
rPT2 = -4.207065889395858E-002 +/- 8.195523269834532E-005
E+PT2 = -279.598791292635 +/- 8.233976459041430E-005
E+rPT2 = -279.598593898161 +/- 8.195523269834532E-005
-----
Energy components
=================
State 1
---------
Vnn = 212.107726414916
Ven = -1076.49219866103
Vee = 305.537674655314
Vecp = 0.000000000000000E+000
T = 279.290274351532
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0489 -279.63197779
-0.0562 -279.63192836
-0.0640 -279.63109113
-0.0715 -279.63132307
-0.0796 -279.63087189
-0.0876 -279.63075014
-0.0959 -279.63088932
=========== ===================
* Number of unique alpha determinants 3092313
* Number of unique beta determinants 3092112
.. >>>>> [ RES MEM : 46.697430 GB ] [ VIRT MEM : 68.110119 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 217864.492350 s ] [ CPU TIME: ************** s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 83886080
* Number of threads for diagonalization 128
* Memory(Gb) 133.7314905002713
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -279.5565232391 0.003272 0.126E-02
1 -279.5672779393 0.002714 0.158E-03
2 -279.5676171034 0.002827 0.218E-04
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