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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 furan
as a single-node job before re-submitting the current job.
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Date: 27/05/2021 23:40:34
===============
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 : furan
Task server running : tcp://10.131.16.192:41279
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.012863 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.000431 s ] [ CPU TIME: 0.022472 s ] <<<<< ..
* mo_num 90
MO map initialized: 8386560
.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.016323 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.084262 s ] [ CPU TIME: 0.276315 s ] <<<<< ..
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.016514 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.107785 s ] [ CPU TIME: 3.266665 s ] <<<<< ..
* N_int 2
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.016514 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.130230 s ] [ CPU TIME: 6.118009 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.016514 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.131881 s ] [ CPU TIME: 6.328390 s ] <<<<< ..
AO map initialized : 10399080
Providing the AO integrals
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.016705 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.136573 s ] [ CPU TIME: 6.918326 s ] <<<<< ..
.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.016705 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.137475 s ] [ CPU TIME: 7.033140 s ] <<<<< ..
.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.016705 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.138216 s ] [ CPU TIME: 7.127285 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.016819 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.142687 s ] [ CPU TIME: 7.657453 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.016857 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.146703 s ] [ CPU TIME: 8.149300 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.016884 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.150871 s ] [ CPU TIME: 8.629226 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.016884 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.152091 s ] [ CPU TIME: 8.783341 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.017059 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.155607 s ] [ CPU TIME: 9.224846 s ] <<<<< ..
.. >>>>> [ IO READ: is_periodic ] <<<<< ..
.. >>>>> [ RES MEM : 0.019539 GB ] [ VIRT MEM : 8.754223 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.268333 s ] [ CPU TIME: 19.231624 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019539 GB ] [ VIRT MEM : 8.754223 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.270892 s ] [ CPU TIME: 19.560515 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.019760 GB ] [ VIRT MEM : 8.754223 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.274225 s ] [ CPU TIME: 19.984978 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.019772 GB ] [ VIRT MEM : 8.754223 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.277301 s ] [ CPU TIME: 20.376566 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.019787 GB ] [ VIRT MEM : 8.754223 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.279988 s ] [ CPU TIME: 20.718611 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 1.092041 -0.317778
C 6.000000 0.000000 -1.092041 -0.317778
C 6.000000 0.000000 0.716234 0.986050
C 6.000000 0.000000 -0.716234 0.986050
O 8.000000 0.000000 0.000000 -1.132150
H 1.000000 0.000000 2.044409 -0.813693
H 1.000000 0.000000 -2.044409 -0.813693
H 1.000000 0.000000 1.371462 1.837134
H 1.000000 0.000000 -1.371462 1.837134
================ ============ ============ ============ ============
Minimal interatomic distance found: 1.0737 Angstrom
Sorting the map
AO integrals provided:
Size of AO map : 64.6799888610840 MB
Number of AO integrals : 5467665
cpu time : 217.260091000000 s
wall time : 2.05038595199585 s ( x 105.960583073893 )
AO -> MO integrals transformation
---------------------------------
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.110409 GB ] [ VIRT MEM : 8.889374 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.184757 s ] [ CPU TIME: 223.930182 s ] <<<<< ..
Read mo_coef
Buffers : 25.31765 MB / core
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 0.623558 GB ] [ VIRT MEM : 11.257957 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.571212 s ] [ CPU TIME: 236.213282 s ] <<<<< ..
.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.623558 GB ] [ VIRT MEM : 11.257957 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.572002 s ] [ CPU TIME: 236.318533 s ] <<<<< ..
22.10526 % in 2.35892891883850 s 80.3779335021973 MB
Molecular integrals provided:
Size of MO map 80.4087944030762 MB
Number of MO integrals: 4410807
cpu time : 264.956776000000 s
wall time : 3.12050008773804 s ( x 84.9084340811731 )
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 0.445976 GB ] [ VIRT MEM : 9.326542 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.308618 s ] [ CPU TIME: 489.313961 s ] <<<<< ..
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.445976 GB ] [ VIRT MEM : 9.326542 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.312303 s ] [ CPU TIME: 489.782538 s ] <<<<< ..
* mo_label Natural
* Number of determinants 1
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.445976 GB ] [ VIRT MEM : 9.326542 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.317636 s ] [ CPU TIME: 490.460506 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.445976 GB ] [ VIRT MEM : 9.326542 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.318458 s ] [ CPU TIME: 490.565591 s ] <<<<< ..
* Dimension of the psi arrays 100000
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.448906 GB ] [ VIRT MEM : 9.329529 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.322248 s ] [ CPU TIME: 491.049762 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 0.449398 GB ] [ VIRT MEM : 9.329529 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.333106 s ] [ CPU TIME: 492.426887 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 0.449398 GB ] [ VIRT MEM : 9.329529 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.333809 s ] [ CPU TIME: 492.520121 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 1.070335 GB ] [ VIRT MEM : 11.449776 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.475687 s ] [ CPU TIME: 510.664510 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 1.070587 GB ] [ VIRT MEM : 11.449776 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.476404 s ] [ CPU TIME: 510.760089 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.070587 GB ] [ VIRT MEM : 11.449776 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.509471 s ] [ CPU TIME: 514.961330 s ] <<<<< ..
.. >>>>> [ IO READ: restore_symm ] <<<<< ..
.. >>>>> [ RES MEM : 1.075989 GB ] [ VIRT MEM : 11.509884 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.530821 s ] [ CPU TIME: 517.680979 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.075989 GB ] [ VIRT MEM : 11.509884 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.574373 s ] [ CPU TIME: 523.254317 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.075989 GB ] [ VIRT MEM : 11.509884 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.575151 s ] [ CPU TIME: 523.353900 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 1.076477 GB ] [ VIRT MEM : 11.509884 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.620435 s ] [ CPU TIME: 529.147226 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 1.076630 GB ] [ VIRT MEM : 11.509884 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.621478 s ] [ CPU TIME: 529.280313 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.076630 GB ] [ VIRT MEM : 11.509884 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.621720 s ] [ CPU TIME: 529.312265 s ] <<<<< ..
* Nuclear repulsion energy 161.1082297632074
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 1.076630 GB ] [ VIRT MEM : 11.509884 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.628346 s ] [ CPU TIME: 530.153171 s ] <<<<< ..
.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< ..
.. >>>>> [ RES MEM : 1.082237 GB ] [ VIRT MEM : 11.516781 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.656958 s ] [ CPU TIME: 533.789965 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.082458 GB ] [ VIRT MEM : 11.516914 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.752091 s ] [ CPU TIME: 545.857207 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.082458 GB ] [ VIRT MEM : 11.519901 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.752842 s ] [ CPU TIME: 545.955280 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 1.082458 GB ] [ VIRT MEM : 11.519901 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.753544 s ] [ CPU TIME: 546.044041 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.082458 GB ] [ VIRT MEM : 11.519901 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.754379 s ] [ CPU TIME: 546.149713 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.082458 GB ] [ VIRT MEM : 11.519901 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.759107 s ] [ CPU TIME: 546.748297 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.082458 GB ] [ VIRT MEM : 11.519901 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.759790 s ] [ CPU TIME: 546.838726 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.082458 GB ] [ VIRT MEM : 11.519901 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.760714 s ] [ CPU TIME: 546.955185 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 1.082458 GB ] [ VIRT MEM : 11.519901 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.761592 s ] [ CPU TIME: 547.067049 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 1.082458 GB ] [ VIRT MEM : 11.519901 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.763128 s ] [ CPU TIME: 547.261359 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 1.082458 GB ] [ VIRT MEM : 11.519901 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.763771 s ] [ CPU TIME: 547.346604 s ] <<<<< ..
* Target maximum memory (GB) 250
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.129047 GB ] [ VIRT MEM : 11.578552 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.777745 s ] [ CPU TIME: 549.090666 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.129047 GB ] [ VIRT MEM : 11.578552 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.778191 s ] [ CPU TIME: 549.148064 s ] <<<<< ..
* Energy of state 1 -228.6403211124981
* S^2 of state 1 0.000000000000000
* Saved determinants 1
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.129208 GB ] [ VIRT MEM : 11.578739 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.110410 s ] [ CPU TIME: 581.321419 s ] <<<<< ..
* Number of generators 1
* Number of comb teeth 1
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 1.129208 GB ] [ VIRT MEM : 11.578739 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.111275 s ] [ CPU TIME: 581.432148 s ] <<<<< ..
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 1.129208 GB ] [ VIRT MEM : 11.578743 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.141489 s ] [ CPU TIME: 585.268063 s ] <<<<< ..
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 1.129208 GB ] [ VIRT MEM : 11.578743 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.142226 s ] [ CPU TIME: 585.362044 s ] <<<<< ..
* Number of unique beta determinants 1
* Number of unique alpha determinants 1
.. >>>>> [ RES MEM : 1.129948 GB ] [ VIRT MEM : 11.584728 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.142825 s ] [ CPU TIME: 585.438932 s ] <<<<< ..
* Number of selectors 1
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
.. >>>>> [ RES MEM : 1.130169 GB ] [ VIRT MEM : 11.587807 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.145124 s ] [ CPU TIME: 585.728499 s ] <<<<< ..
* Number of core MOs 5
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.6403211124981
* Estimated memory/thread (Gb) 0.1490116119384766E-06
* Number of active MOs 85
Active MOs:
6 7 8 9 10 11
12 13 14 15 16 17
18 19 20 21 22 23
24 25 26 27 28 29
30 31 32 33 34 35
36 37 38 39 40 41
42 43 44 45 46 47
48 49 50 51 52 53
54 55 56 57 58 59
60 61 62 63 64 65
66 67 68 69 70 71
72 73 74 75 76 77
78 79 80 81 82 83
84 85 86 87 88 89
90
* Number of virtual MOs 0
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 1.135239 GB ] [ VIRT MEM : 11.591301 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.238550 s ] [ CPU TIME: 595.628708 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.135307 GB ] [ VIRT MEM : 11.591301 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.365830 s ] [ CPU TIME: 610.992604 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.135307 GB ] [ VIRT MEM : 11.591301 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.379586 s ] [ CPU TIME: 610.993024 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.135307 GB ] [ VIRT MEM : 11.591301 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.380216 s ] [ CPU TIME: 610.993267 s ] <<<<< ..
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.135307 GB ] [ VIRT MEM : 11.591301 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.383349 s ] [ CPU TIME: 610.993493 s ] <<<<< ..
Overlap of perturbed states:
0.474947530633774
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio -0.4538115898147592E-02
Summary at N_det = 1
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.64032111
# PT2 -0.97667698 0.00000000
# rPT2 -0.66217744 0.00000000
#
# E+PT2 -229.61699809 0.00000000
# E+rPT2 -229.30249855 0.00000000
# ============ =============================
N_det = 1
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -228.640321112498
Variance = 2.49865004083786 +/- 0.000000000000000E+000
PT norm = 0.689164371274208 +/- 0.000000000000000E+000
PT2 = -0.976676980286356 +/- 0.000000000000000E+000
rPT2 = -0.662177440214897 +/- 0.000000000000000E+000
E+PT2 = -229.616998092784 +/- 0.000000000000000E+000
E+rPT2 = -229.302498552713 +/- 0.000000000000000E+000
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.135605 GB ] [ VIRT MEM : 11.591301 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.598366 s ] [ CPU TIME: 611.209982 s ] <<<<< ..
Energy components
=================
Vnn : Nucleus-Nucleus potential energy
Ven : Electron-Nucleus potential energy
Vee : Electron-Electron potential energy
Vecp : Potential energy of the pseudo-potentials
T : Electronic kinetic energy
State 1
---------
Vnn = 161.108229763207
Ven = -857.945157840858
Vee = 239.592139167505
Vecp = 0.000000000000000E+000
T = 228.604467797647
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.145779 GB ] [ VIRT MEM : 11.638222 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.652607 s ] [ CPU TIME: 617.960609 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.145782 GB ] [ VIRT MEM : 11.638222 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.656046 s ] [ CPU TIME: 618.389052 s ] <<<<< ..
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.145782 GB ] [ VIRT MEM : 11.638222 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.666081 s ] [ CPU TIME: 619.657809 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 1.145782 GB ] [ VIRT MEM : 11.638222 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.780265 s ] [ CPU TIME: 634.142403 s ] <<<<< ..
* Saved determinants 5
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.147408 GB ] [ VIRT MEM : 11.638222 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.917568 s ] [ CPU TIME: 651.585852 s ] <<<<< ..
* Energy of state 1 -228.6687438579381
* S^2 of state 1 0.000000000000000
* Saved determinants 5
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.147591 GB ] [ VIRT MEM : 11.638222 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.109476 s ] [ CPU TIME: 675.967678 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 : 1.147591 GB ] [ VIRT MEM : 11.638222 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.109884 s ] [ CPU TIME: 676.022994 s ] <<<<< ..
* Number of selectors 5
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.6687438579381
* Estimated memory/thread (Gb) 0.7450580596923828E-06
Overlap of perturbed states:
0.407947492471661
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.3790704979464806E-01
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.66874386
# PT2 -0.90876539 0.00000000
# rPT2 -0.64545403 0.00000000
#
# E+PT2 -229.57750924 0.00000000
# E+rPT2 -229.31419789 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -228.668743857938
Variance = 2.43269334888187 +/- 0.000000000000000E+000
PT norm = 0.638707673722229 +/- 0.000000000000000E+000
PT2 = -0.908765386940970 +/- 0.000000000000000E+000
rPT2 = -0.645454032767675 +/- 0.000000000000000E+000
E+PT2 = -229.577509244879 +/- 0.000000000000000E+000
E+rPT2 = -229.314197890706 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.108229763207
Ven = -858.034297989951
Vee = 239.590525041085
Vecp = 0.000000000000000E+000
T = 228.666799327721
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6622 -229.76574372
=========== ===================
* Saved determinants 10
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.155441 GB ] [ VIRT MEM : 11.640491 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.597907 s ] [ CPU TIME: 731.454247 s ] <<<<< ..
* Energy of state 1 -228.6924274813405
* S^2 of state 1 0.4206092779258764E-01
* Saved determinants 10
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.155457 GB ] [ VIRT MEM : 11.640491 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.768118 s ] [ CPU TIME: 753.079465 s ] <<<<< ..
* Number of generators 10
* Number of comb teeth 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Number of unique beta determinants 7
* Number of unique alpha determinants 8
.. >>>>> [ RES MEM : 1.155457 GB ] [ VIRT MEM : 11.640491 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.768539 s ] [ CPU TIME: 753.136949 s ] <<<<< ..
* Number of selectors 10
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.6924274813405
* Estimated memory/thread (Gb) 0.1490116119384766E-05
Overlap of perturbed states:
0.352344172273148
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.7245790039924234E-01
Summary at N_det = 10
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.69242748
# PT2 -0.85025352 0.00000000
# rPT2 -0.62872569 0.00000000
#
# E+PT2 -229.54268101 0.00000000
# E+rPT2 -229.32115317 0.00000000
# ============ =============================
N_det = 10
N_states = 1
* State 1
< S^2 > = 4.206092779258764E-002
E = -228.692427481341
Variance = 2.37597213623591 +/- 0.000000000000000E+000
PT norm = 0.593585859226067 +/- 0.000000000000000E+000
PT2 = -0.850253523771686 +/- 0.000000000000000E+000
rPT2 = -0.628725690696399 +/- 0.000000000000000E+000
E+PT2 = -229.542681005112 +/- 0.000000000000000E+000
E+rPT2 = -229.321153172037 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.108229763207
Ven = -858.100454779623
Vee = 239.580039412147
Vecp = 0.000000000000000E+000
T = 228.719758122927
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6455 -229.58256366
-0.6622 -229.67255341
=========== ===================
* Saved determinants 20
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.155869 GB ] [ VIRT MEM : 11.640491 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.289566 s ] [ CPU TIME: 813.022736 s ] <<<<< ..
* Energy of state 1 -228.7112588051207
* S^2 of state 1 0.4652960099477429E-01
* Saved determinants 20
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.155884 GB ] [ VIRT MEM : 11.640491 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.364629 s ] [ CPU TIME: 822.555002 s ] <<<<< ..
* Number of generators 20
* Number of comb teeth 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Number of unique beta determinants 11
* Number of unique alpha determinants 10
.. >>>>> [ RES MEM : 1.155884 GB ] [ VIRT MEM : 11.640491 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.365046 s ] [ CPU TIME: 822.609421 s ] <<<<< ..
* Number of selectors 20
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.7112588051207
* Estimated memory/thread (Gb) 0.2980232238769531E-05
Overlap of perturbed states:
0.324001635483334
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.1001070914165759
Summary at N_det = 20
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.71125881
# PT2 -0.80868591 0.00000000
# rPT2 -0.61078920 0.00000000
#
# E+PT2 -229.51994471 0.00000000
# E+rPT2 -229.32204801 0.00000000
# ============ =============================
N_det = 20
N_states = 1
* State 1
< S^2 > = 4.652960099477429E-002
E = -228.711258805121
Variance = 2.31683658812614 +/- 0.000000000000000E+000
PT norm = 0.569211415454165 +/- 0.000000000000000E+000
PT2 = -0.808685906246569 +/- 0.000000000000000E+000
rPT2 = -0.610789204917677 +/- 0.000000000000000E+000
E+PT2 = -229.519944711367 +/- 0.000000000000000E+000
E+rPT2 = -229.322048010038 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.108229763207
Ven = -858.101103913750
Vee = 239.547766022505
Vecp = 0.000000000000000E+000
T = 228.733849322918
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6287 -229.35251983
-0.6455 -229.46008840
-0.6622 -229.55789193
=========== ===================
* Saved determinants 40
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.159832 GB ] [ VIRT MEM : 11.640491 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.786903 s ] [ CPU TIME: 868.811608 s ] <<<<< ..
* Energy of state 1 -228.7307251143241
* S^2 of state 1 0.5677287542580029E-01
* Saved determinants 40
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.159885 GB ] [ VIRT MEM : 11.640491 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.844174 s ] [ CPU TIME: 876.062204 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 17
* Number of unique alpha determinants 16
.. >>>>> [ RES MEM : 1.159885 GB ] [ VIRT MEM : 11.640491 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.844596 s ] [ CPU TIME: 876.120144 s ] <<<<< ..
* Number of selectors 40
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.7307251143241
* Estimated memory/thread (Gb) 0.5960464477539062E-05
Overlap of perturbed states:
0.297828278060306
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.1283101247953092
Summary at N_det = 40
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.73072511
# PT2 -0.77071186 0.00000000
# rPT2 -0.59384733 0.00000000
#
# E+PT2 -229.50143698 0.00000000
# E+rPT2 -229.32457245 0.00000000
# ============ =============================
N_det = 40
N_states = 1
* State 1
< S^2 > = 5.677287542580029E-002
E = -228.730725114324
Variance = 2.26611911342158 +/- 0.000000000000000E+000
PT norm = 0.545736454765766 +/- 0.000000000000000E+000
PT2 = -0.770711863708452 +/- 0.000000000000000E+000
rPT2 = -0.593847334610657 +/- 0.000000000000000E+000
E+PT2 = -229.501436978033 +/- 0.000000000000000E+000
E+rPT2 = -229.324572448935 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.108229763207
Ven = -858.115366569245
Vee = 239.519797834002
Vecp = 0.000000000000000E+000
T = 228.756613857712
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6108 -229.41305921
-0.6287 -229.38221446
-0.6455 -229.43487872
-0.6622 -229.50668144
=========== ===================
* Saved determinants 80
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.162193 GB ] [ VIRT MEM : 11.798737 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.253612 s ] [ CPU TIME: 918.658515 s ] <<<<< ..
* Energy of state 1 -228.7573560835107
* S^2 of state 1 0.4035453631766561E-01
* Saved determinants 80
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.162407 GB ] [ VIRT MEM : 11.798737 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.330930 s ] [ CPU TIME: 928.422749 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 30
* Number of unique alpha determinants 31
.. >>>>> [ RES MEM : 1.162407 GB ] [ VIRT MEM : 11.798737 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.331420 s ] [ CPU TIME: 928.486947 s ] <<<<< ..
* Number of selectors 80
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.7573560835107
* Estimated memory/thread (Gb) 0.1192092895507812E-04
Overlap of perturbed states:
0.267515597026160
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.1668663703771662
Summary at N_det = 80
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.75735608
# PT2 -0.72172164 0.00000000
# rPT2 -0.56939863 0.00000000
#
# E+PT2 -229.47907772 0.00000000
# E+rPT2 -229.32675471 0.00000000
# ============ =============================
N_det = 80
N_states = 1
* State 1
< S^2 > = 4.035453631766561E-002
E = -228.757356083511
Variance = 2.19175939549812 +/- 0.000000000000000E+000
PT norm = 0.517219099633956 +/- 0.000000000000000E+000
PT2 = -0.721721641472166 +/- 0.000000000000000E+000
rPT2 = -0.569398627650395 +/- 0.000000000000000E+000
E+PT2 = -229.479077724983 +/- 0.000000000000000E+000
E+rPT2 = -229.326754711161 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.108229763207
Ven = -858.113018090492
Vee = 239.474691124638
Vecp = 0.000000000000000E+000
T = 228.772741119136
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5938 -229.37757855
-0.6108 -229.39068114
-0.6287 -229.38315037
-0.6455 -229.41318119
-0.6622 -229.46419233
=========== ===================
* Saved determinants 160
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.169537 GB ] [ VIRT MEM : 11.976624 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.884419 s ] [ CPU TIME: 990.130218 s ] <<<<< ..
* Energy of state 1 -228.7908724702933
* S^2 of state 1 0.2549556552672708E-01
* Saved determinants 160
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.169601 GB ] [ VIRT MEM : 11.976624 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.981419 s ] [ CPU TIME: 1002.341720 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 58
* Number of unique alpha determinants 58
.. >>>>> [ RES MEM : 1.169601 GB ] [ VIRT MEM : 11.976624 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.981921 s ] [ CPU TIME: 1002.408917 s ] <<<<< ..
* Number of selectors 160
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.7908724702933
* Estimated memory/thread (Gb) 0.2384185791015625E-04
Overlap of perturbed states:
0.235953457981411
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.2147842374350461
Summary at N_det = 160
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.79087247
# PT2 -0.66674084 0.00000000
# rPT2 -0.53945465 0.00000000
#
# E+PT2 -229.45761331 0.00000000
# E+rPT2 -229.33032712 0.00000000
# ============ =============================
N_det = 160
N_states = 1
* State 1
< S^2 > = 2.549556552672708E-002
E = -228.790872470293
Variance = 2.09681816503331 +/- 0.000000000000000E+000
PT norm = 0.485750407083114 +/- 0.000000000000000E+000
PT2 = -0.666740841141765 +/- 0.000000000000000E+000
rPT2 = -0.539454650849638 +/- 0.000000000000000E+000
E+PT2 = -229.457613311435 +/- 0.000000000000000E+000
E+rPT2 = -229.330327121143 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.108229763207
Ven = -858.125603680453
Vee = 239.424672202401
Vecp = 0.000000000000000E+000
T = 228.801829244551
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5694 -229.39468575
-0.5938 -229.38754913
-0.6108 -229.39114567
-0.6287 -229.38695785
-0.6455 -229.40393190
-0.6622 -229.43816915
=========== ===================
* Saved determinants 320
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.180012 GB ] [ VIRT MEM : 12.190090 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.175682 s ] [ CPU TIME: 1135.308244 s ] <<<<< ..
* Energy of state 1 -228.8281564060541
* S^2 of state 1 0.2108318669698188E-01
* Saved determinants 320
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.180164 GB ] [ VIRT MEM : 12.190090 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.425266 s ] [ CPU TIME: 1166.833610 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 116
* Number of unique alpha determinants 116
.. >>>>> [ RES MEM : 1.180164 GB ] [ VIRT MEM : 12.190090 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.425901 s ] [ CPU TIME: 1166.917577 s ] <<<<< ..
* Number of selectors 320
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.8281564060541
* Estimated memory/thread (Gb) 0.4768371582031250E-04
Overlap of perturbed states:
0.207076985692095
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.2677247348288972
Summary at N_det = 320
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.82815641
# PT2 -0.61027531 0.00000000
# rPT2 -0.50558110 0.00000000
#
# E+PT2 -229.43843171 0.00000000
# E+rPT2 -229.33373750 0.00000000
# ============ =============================
N_det = 320
N_states = 1
* State 1
< S^2 > = 2.108318669698188E-002
E = -228.828156406054
Variance = 1.98818117197317 +/- 0.000000000000000E+000
PT norm = 0.455057123548346 +/- 0.000000000000000E+000
PT2 = -0.610275308262874 +/- 0.000000000000000E+000
rPT2 = -0.505581098386168 +/- 0.000000000000000E+000
E+PT2 = -229.438431714317 +/- 0.000000000000000E+000
E+rPT2 = -229.333737504440 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.108229763207
Ven = -858.112170567266
Vee = 239.358198986950
Vecp = 0.000000000000000E+000
T = 228.817585411054
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5395 -229.38463932
-0.5694 -229.38905356
-0.5938 -229.38712300
-0.6108 -229.38923968
-0.6287 -229.38710481
-0.6455 -229.39773074
-0.6622 -229.42113894
=========== ===================
* Saved determinants 640
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.200073 GB ] [ VIRT MEM : 12.723484 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.746024 s ] [ CPU TIME: 1333.069581 s ] <<<<< ..
* Energy of state 1 -228.8710775816982
* S^2 of state 1 0.2991969694331944E-01
* Saved determinants 640
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.200108 GB ] [ VIRT MEM : 12.723484 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.934622 s ] [ CPU TIME: 1356.771465 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 197
* Number of unique alpha determinants 197
.. >>>>> [ RES MEM : 1.200214 GB ] [ VIRT MEM : 12.723484 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.935394 s ] [ CPU TIME: 1356.873140 s ] <<<<< ..
* Number of selectors 640
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.8710775816982
* Estimated memory/thread (Gb) 0.9536743164062500E-04
Overlap of perturbed states:
0.178496798451955
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.3280558791455696
Summary at N_det = 640
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.87107758
# PT2 -0.54979494 0.00000000
# rPT2 -0.46652222 0.00000000
#
# E+PT2 -229.42087253 0.00000000
# E+rPT2 -229.33759980 0.00000000
# ============ =============================
N_det = 640
N_states = 1
* State 1
< S^2 > = 2.991969694331944E-002
E = -228.871077581698
Variance = 1.86423581704805 +/- 0.000000000000000E+000
PT norm = 0.422488814587978 +/- 0.000000000000000E+000
PT2 = -0.549794943594653 +/- 0.000000000000000E+000
rPT2 = -0.466522220778920 +/- 0.000000000000000E+000
E+PT2 = -229.420872525293 +/- 0.000000000000000E+000
E+rPT2 = -229.337599802477 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.108229763207
Ven = -858.095673475911
Vee = 239.280784505319
Vecp = 0.000000000000000E+000
T = 228.835581625686
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5056 -229.38373139
-0.5395 -229.38412071
-0.5694 -229.38657227
-0.5938 -229.38607014
-0.6108 -229.38754003
-0.6287 -229.38644925
-0.6455 -229.39347597
=========== ===================
* Number of unique alpha determinants 338
* Number of unique beta determinants 337
* Saved determinants 1280
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.206684 GB ] [ VIRT MEM : 12.739182 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.507535 s ] [ CPU TIME: 1555.692268 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 1.206779 GB ] [ VIRT MEM : 12.739182 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.508370 s ] [ CPU TIME: 1555.802010 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 1.206779 GB ] [ VIRT MEM : 12.739182 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.509131 s ] [ CPU TIME: 1555.898520 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.206779 GB ] [ VIRT MEM : 12.739182 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.509939 s ] [ CPU TIME: 1556.004001 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 1.206779 GB ] [ VIRT MEM : 12.739182 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.511035 s ] [ CPU TIME: 1556.140107 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.206779 GB ] [ VIRT MEM : 12.739182 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.511313 s ] [ CPU TIME: 1556.178110 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) 0.3710608929395676E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -228.8710775817 0.029920 0.204E-01
1 -228.9193421292 0.035117 0.137E-03
2 -228.9196401846 0.035376 0.225E-05
3 -228.9196449001 0.035329 0.441E-07
4 -228.9196449873 0.035318 0.882E-09
5 -228.9196449891 0.035318 0.158E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.208275 GB ] [ VIRT MEM : 12.740238 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.525685 s ] [ CPU TIME: 1558.012559 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.208275 GB ] [ VIRT MEM : 12.740238 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.525946 s ] [ CPU TIME: 1558.047971 s ] <<<<< ..
* Energy of state 1 -228.9196449891251
* S^2 of state 1 0.3531760711051830E-01
* Saved determinants 1280
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.208344 GB ] [ VIRT MEM : 12.740238 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.688910 s ] [ CPU TIME: 1578.307900 s ] <<<<< ..
* Number of generators 1280
* Number of comb teeth 60
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.208344 GB ] [ VIRT MEM : 12.740238 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.694695 s ] [ CPU TIME: 1579.046980 s ] <<<<< ..
* Number of selectors 1280
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.9196449891251
.. >>>>> [ RES MEM : 1.208462 GB ] [ VIRT MEM : 12.740238 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.698886 s ] [ CPU TIME: 1579.583863 s ] <<<<< ..
* Number of generators 1280
* Number of comb teeth 60
.. >>>>> [ RES MEM : 1.208462 GB ] [ VIRT MEM : 12.740238 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.704189 s ] [ CPU TIME: 1580.260258 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) 0.3234653025865555E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -229.403862 0.499E-03 1.721416 0.481E-02 0.149210 0.291E-04 1.0735
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
0.149231532281063
-------
.. >>>>> [ RES MEM : 1.221958 GB ] [ VIRT MEM : 12.755878 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.019215 s ] [ CPU TIME: 1746.042830 s ] <<<<< ..
* Number of generators 1280
* Number of comb teeth 60
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.221958 GB ] [ VIRT MEM : 12.755878 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.024991 s ] [ CPU TIME: 1746.788758 s ] <<<<< ..
* Number of selectors 1280
* pt2_n_tasks_max 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.3960415688107436
Summary at N_det = 1280
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.91964499
# PT2 -0.48429016 0.00012258
# rPT2 -0.42140347 0.00010666
#
# E+PT2 -229.40393514 0.00012258
# E+rPT2 -229.34104846 0.00010666
# ============ =============================
N_det = 1280
N_states = 1
* State 1
< S^2 > = 3.531760711051830E-002
E = -228.919644989125
Variance = 1.72121145925362 +/- 1.035587481617331E-003
PT norm = 0.386304973150830 +/- 4.053599204568404E-005
PT2 = -0.484290155660703 +/- 1.225805877257944E-004
rPT2 = -0.421403470107938 +/- 1.066630911897181E-004
E+PT2 = -229.403935144786 +/- 1.225805877257944E-004
E+rPT2 = -229.341048459233 +/- 1.066630911897181E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229763207
Ven = -858.080916614628
Vee = 239.196708873733
Vecp = 0.000000000000000E+000
T = 228.856332988563
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4665 -229.37325848
-0.5056 -229.37768040
-0.5395 -229.37977675
-0.5694 -229.38223603
-0.5938 -229.38276334
-0.6108 -229.38416619
-0.6287 -229.38386782
=========== ===================
* Number of unique alpha determinants 567
* Number of unique beta determinants 567
* Saved determinants 2560
.. >>>>> [ RES MEM : 1.223923 GB ] [ VIRT MEM : 12.755878 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.617271 s ] [ CPU TIME: 1821.314624 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) 0.6705522537231445E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -228.9196449891 0.035318 0.218E-01
1 -228.9739141393 0.037760 0.253E-03
2 -228.9743477353 0.037663 0.461E-05
3 -228.9743563559 0.037647 0.831E-07
4 -228.9743565265 0.037645 0.213E-08
5 -228.9743565308 0.037644 0.613E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.225658 GB ] [ VIRT MEM : 12.757103 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.642921 s ] [ CPU TIME: 1824.589830 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.225658 GB ] [ VIRT MEM : 12.757103 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.643236 s ] [ CPU TIME: 1824.631207 s ] <<<<< ..
* Energy of state 1 -228.9743565307986
* S^2 of state 1 0.3764355762596450E-01
* Saved determinants 2560
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.225689 GB ] [ VIRT MEM : 12.757103 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.894646 s ] [ CPU TIME: 1855.753455 s ] <<<<< ..
* Number of generators 2560
* Number of comb teeth 77
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.225689 GB ] [ VIRT MEM : 12.757103 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.900181 s ] [ CPU TIME: 1856.461862 s ] <<<<< ..
* Number of selectors 2560
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.9743565307986
.. >>>>> [ RES MEM : 1.225746 GB ] [ VIRT MEM : 12.757103 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.902193 s ] [ CPU TIME: 1856.720485 s ] <<<<< ..
* Number of generators 2560
* Number of comb teeth 77
.. >>>>> [ RES MEM : 1.225746 GB ] [ VIRT MEM : 12.757103 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.905677 s ] [ CPU TIME: 1857.164904 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) 0.5690066963434219E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -229.391662 0.110E-02 1.569605 0.109E-01 0.120709 0.333E-04 1.7019
33 -229.391822 0.116E-03 1.570852 0.728E-03 0.120729 0.217E-04 2.7171
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
0.120744577451641
-------
.. >>>>> [ RES MEM : 1.277126 GB ] [ VIRT MEM : 12.800125 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.842665 s ] [ CPU TIME: 2230.040296 s ] <<<<< ..
* Number of generators 2560
* Number of comb teeth 77
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.277126 GB ] [ VIRT MEM : 12.800125 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.846679 s ] [ CPU TIME: 2230.560188 s ] <<<<< ..
* Number of selectors 2560
* pt2_n_tasks_max 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.4705022727404819
Summary at N_det = 2560
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.97435653
# PT2 -0.41753673 0.00009293
# rPT2 -0.37255298 0.00008291
#
# E+PT2 -229.39189326 0.00009293
# E+rPT2 -229.34690951 0.00008291
# ============ =============================
N_det = 2560
N_states = 1
* State 1
< S^2 > = 3.764355762596450E-002
E = -228.974356530799
Variance = 1.57115970438458 +/- 5.805927094850395E-004
PT norm = 0.347483204560510 +/- 2.583214925602181E-005
PT2 = -0.417536728537633 +/- 9.292552963552097E-005
rPT2 = -0.372552976778198 +/- 8.291410148672401E-005
E+PT2 = -229.391893259336 +/- 9.292552963552097E-005
E+rPT2 = -229.346909507577 +/- 8.291410148672401E-005
-----
Energy components
=================
State 1
---------
Vnn = 161.108229763207
Ven = -858.070500740846
Vee = 239.108057134227
Vecp = 0.000000000000000E+000
T = 228.879857312612
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4214 -229.39160816
-0.4665 -229.38359941
-0.5056 -229.38262755
-0.5395 -229.38263070
-0.5694 -229.38357877
-0.5938 -229.38370908
-0.6108 -229.38452690
=========== ===================
* Number of unique alpha determinants 995
* Number of unique beta determinants 995
* Saved determinants 5120
.. >>>>> [ RES MEM : 1.280640 GB ] [ VIRT MEM : 12.800125 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.321419 s ] [ CPU TIME: 2289.111009 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) 0.1253788173198700E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -228.9743565308 0.037644 0.219E-01
1 -229.0332825523 0.034606 0.746E-03
2 -229.0340047021 0.033844 0.697E-05
3 -229.0340200699 0.033670 0.183E-06
4 -229.0340204870 0.033650 0.485E-08
5 -229.0340204982 0.033648 0.118E-09
6 -229.0340204985 0.033648 0.276E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.285595 GB ] [ VIRT MEM : 12.805031 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.358517 s ] [ CPU TIME: 2293.854318 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.284473 GB ] [ VIRT MEM : 12.802578 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.358960 s ] [ CPU TIME: 2293.914945 s ] <<<<< ..
* Energy of state 1 -229.0340204984619
* S^2 of state 1 0.3364786955394457E-01
* Saved determinants 5120
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.284527 GB ] [ VIRT MEM : 12.802578 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.571537 s ] [ CPU TIME: 2319.385008 s ] <<<<< ..
* Number of generators 5120
* Number of comb teeth 92
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.284527 GB ] [ VIRT MEM : 12.802578 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.575165 s ] [ CPU TIME: 2319.848751 s ] <<<<< ..
* Number of selectors 5120
* pt2_n_tasks_max 1
* PT2 Energy denominator -229.0340204984619
.. >>>>> [ RES MEM : 1.282291 GB ] [ VIRT MEM : 12.801891 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.578760 s ] [ CPU TIME: 2320.310261 s ] <<<<< ..
* Number of generators 5120
* Number of comb teeth 92
.. >>>>> [ RES MEM : 1.282291 GB ] [ VIRT MEM : 12.801891 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.580801 s ] [ CPU TIME: 2320.571287 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) 0.1060083821415901
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -229.383674 0.810E-03 1.405886 0.642E-02 0.094091 0.164E-03 3.1589
41 -229.384060 0.120E-03 1.405920 0.847E-03 0.094243 0.241E-04 4.1645
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
9.423807175983488E-002
-------
.. >>>>> [ RES MEM : 1.399170 GB ] [ VIRT MEM : 12.915161 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.111566 s ] [ CPU TIME: 2897.150752 s ] <<<<< ..
* Number of generators 5120
* Number of comb teeth 92
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.399170 GB ] [ VIRT MEM : 12.915161 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.113613 s ] [ CPU TIME: 2897.415094 s ] <<<<< ..
* Number of selectors 5120
* pt2_n_tasks_max 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.5498163298462257
Summary at N_det = 5120
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.03402050
# PT2 -0.35005489 0.00009879
# rPT2 -0.31990743 0.00009028
#
# E+PT2 -229.38407538 0.00009879
# E+rPT2 -229.35392792 0.00009028
# ============ =============================
N_det = 5120
N_states = 1
* State 1
< S^2 > = 3.364786955394457E-002
E = -229.034020498462
Variance = 1.40621974205823 +/- 7.288575876935109E-004
PT norm = 0.306982201047284 +/- 3.282739510263678E-005
PT2 = -0.350054885265563 +/- 9.878650267801466E-005
rPT2 = -0.319907426272035 +/- 9.027880241741076E-005
E+PT2 = -229.384075383727 +/- 9.878650267801466E-005
E+rPT2 = -229.353927924734 +/- 9.027880241741076E-005
-----
Energy components
=================
State 1
---------
Vnn = 161.108229763207
Ven = -858.069710625309
Vee = 239.019053470494
Vecp = 0.000000000000000E+000
T = 228.908406893146
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3726 -229.39657623
-0.4214 -229.39444114
-0.4665 -229.38938178
-0.5056 -229.38741544
-0.5395 -229.38650199
-0.5694 -229.38650695
-0.5938 -229.38622457
=========== ===================
* Number of unique alpha determinants 1744
* Number of unique beta determinants 1744
* Saved determinants 10240
.. >>>>> [ RES MEM : 1.400730 GB ] [ VIRT MEM : 12.913662 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.679721 s ] [ CPU TIME: 2956.471729 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) 0.2364096418023109E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -229.0340204985 0.033648 0.205E-01
1 -229.0947763953 0.028283 0.603E-03
2 -229.0955814355 0.027789 0.889E-05
3 -229.0956038798 0.027692 0.288E-06
4 -229.0956046847 0.027681 0.121E-07
5 -229.0956047226 0.027681 0.620E-09
6 -229.0956047244 0.027682 0.252E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.409840 GB ] [ VIRT MEM : 12.925903 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.748429 s ] [ CPU TIME: 2965.258324 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.407436 GB ] [ VIRT MEM : 12.921009 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.749111 s ] [ CPU TIME: 2965.347488 s ] <<<<< ..
* Energy of state 1 -229.0956047243981
* S^2 of state 1 0.2768154128435442E-01
* Saved determinants 10240
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.406212 GB ] [ VIRT MEM : 12.918556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.228194 s ] [ CPU TIME: 3022.891656 s ] <<<<< ..
* Number of generators 10240
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.406212 GB ] [ VIRT MEM : 12.918556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.232263 s ] [ CPU TIME: 3023.414228 s ] <<<<< ..
* Number of selectors 10240
* pt2_n_tasks_max 2
* PT2 Energy denominator -229.0956047243981
.. >>>>> [ RES MEM : 1.402199 GB ] [ VIRT MEM : 12.917397 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.236632 s ] [ CPU TIME: 3023.973419 s ] <<<<< ..
* Number of generators 10240
* Number of comb teeth 100
.. >>>>> [ RES MEM : 1.398502 GB ] [ VIRT MEM : 12.913662 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.238265 s ] [ CPU TIME: 3024.182756 s ] <<<<< ..
* Number of selectors 10240
* pt2_n_tasks_max 2
* Number of tasks 10564
* Number of fragmented tasks 324
* Number of threads for PT2 128
* Memory (Gb) 0.2042894691228866
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -229.380726 0.129E-02 1.231344 0.477E-02 0.070995 0.328E-03 3.1401
25 -229.381332 0.300E-03 1.236031 0.195E-02 0.071082 0.527E-04 4.1690
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
7.106951938872018E-002
-------
.. >>>>> [ RES MEM : 1.636761 GB ] [ VIRT MEM : 13.152447 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.822071 s ] [ CPU TIME: 3607.093588 s ] <<<<< ..
* Number of generators 10240
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.636761 GB ] [ VIRT MEM : 13.152447 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.823301 s ] [ CPU TIME: 3607.256403 s ] <<<<< ..
* Number of selectors 10240
* pt2_n_tasks_max 2
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.6290456175117098
Summary at N_det = 10240
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.09560472
# PT2 -0.28567687 0.00028635
# rPT2 -0.26672113 0.00026735
#
# E+PT2 -229.38128159 0.00028635
# E+rPT2 -229.36232585 0.00026735
# ============ =============================
N_det = 10240
N_states = 1
* State 1
< S^2 > = 2.768154128435442E-002
E = -229.095604724398
Variance = 1.23586775621187 +/- 1.831629587937514E-003
PT norm = 0.266588670780887 +/- 9.624006834474385E-005
PT2 = -0.285676867599896 +/- 2.863457502034244E-004
rPT2 = -0.266721125406442 +/- 2.673456251157697E-004
E+PT2 = -229.381281591998 +/- 2.863457502034244E-004
E+rPT2 = -229.362325849805 +/- 2.673456251157697E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229763207
Ven = -858.065186647356
Vee = 238.925783772335
Vecp = 0.000000000000000E+000
T = 228.935568387416
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3199 -229.40444015
-0.3726 -229.40096856
-0.4214 -229.39843213
-0.4665 -229.39449569
-0.5056 -229.39228460
-0.5395 -229.39093867
-0.5694 -229.39037663
=========== ===================
* Number of unique alpha determinants 3021
* Number of unique beta determinants 3022
* Saved determinants 20480
.. >>>>> [ RES MEM : 1.639980 GB ] [ VIRT MEM : 13.148537 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31.474324 s ] [ CPU TIME: 3673.641390 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) 0.4469236359000206E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -229.0956047244 0.027682 0.177E-01
1 -229.1537163562 0.020995 0.243E-03
2 -229.1544191674 0.020879 0.727E-05
3 -229.1544389033 0.020872 0.293E-06
4 -229.1544396716 0.020865 0.111E-07
5 -229.1544397021 0.020865 0.444E-09
6 -229.1544397033 0.020865 0.208E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.655895 GB ] [ VIRT MEM : 13.171013 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31.623473 s ] [ CPU TIME: 3692.709058 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.648636 GB ] [ VIRT MEM : 13.155373 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31.624915 s ] [ CPU TIME: 3692.897855 s ] <<<<< ..
* Energy of state 1 -229.1544397032967
* S^2 of state 1 0.2086473841324081E-01
* Saved determinants 20480
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.638870 GB ] [ VIRT MEM : 13.148537 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.017103 s ] [ CPU TIME: 3737.385862 s ] <<<<< ..
* Number of generators 20480
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.638870 GB ] [ VIRT MEM : 13.148537 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.023087 s ] [ CPU TIME: 3738.152089 s ] <<<<< ..
* Number of selectors 20480
* pt2_n_tasks_max 3
* PT2 Energy denominator -229.1544397032967
.. >>>>> [ RES MEM : 1.643574 GB ] [ VIRT MEM : 13.152271 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.029188 s ] [ CPU TIME: 3738.936085 s ] <<<<< ..
* Number of generators 20480
* Number of comb teeth 100
.. >>>>> [ RES MEM : 1.639885 GB ] [ VIRT MEM : 13.148537 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.030877 s ] [ CPU TIME: 3739.153854 s ] <<<<< ..
* Number of selectors 20480
* pt2_n_tasks_max 3
* Number of tasks 21192
* Number of fragmented tasks 356
* Number of threads for PT2 128
* Memory (Gb) 0.4007848486304283
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -229.382393 0.121E-02 1.062489 0.701E-02 0.052381 0.228E-03 4.0608
22 -229.382064 0.331E-03 1.062732 0.271E-02 0.052238 0.528E-04 5.2160
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
5.226566569648935E-002
-------
.. >>>>> [ RES MEM : 2.070755 GB ] [ VIRT MEM : 13.574829 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.765668 s ] [ CPU TIME: 4469.759987 s ] <<<<< ..
* Number of generators 20480
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.070755 GB ] [ VIRT MEM : 13.574829 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.767692 s ] [ CPU TIME: 4470.021891 s ] <<<<< ..
* Number of selectors 20480
* pt2_n_tasks_max 3
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.7024573687478339
Summary at N_det = 20480
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.15443970
# PT2 -0.22781565 0.00028363
# rPT2 -0.21650013 0.00026955
#
# E+PT2 -229.38225536 0.00028363
# E+rPT2 -229.37093983 0.00026955
# ============ =============================
N_det = 20480
N_states = 1
* State 1
< S^2 > = 2.086473841324081E-002
E = -229.154439703297
Variance = 1.06402636507251 +/- 2.353782294232466E-003
PT norm = 0.228616853483048 +/- 9.604504585812030E-005
PT2 = -0.227815651987040 +/- 2.836337563436436E-004
rPT2 = -0.216500128640280 +/- 2.695457673760626E-004
E+PT2 = -229.382255355284 +/- 2.836337563436436E-004
E+rPT2 = -229.370939831937 +/- 2.695457673760626E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229763207
Ven = -858.064713511912
Vee = 238.842193737008
Vecp = 0.000000000000000E+000
T = 228.959850308400
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2667 -229.40807426
-0.3199 -229.40642232
-0.3726 -229.40387983
-0.4214 -229.40163081
-0.4665 -229.39849428
-0.5056 -229.39639700
-0.5395 -229.39495157
=========== ===================
* Number of unique alpha determinants 5529
* Number of unique beta determinants 5529
* Saved determinants 40960
.. >>>>> [ RES MEM : 2.071430 GB ] [ VIRT MEM : 13.575710 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.310325 s ] [ CPU TIME: 4529.663784 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) 0.8653796464204788E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -229.1544397033 0.020865 0.140E-01
1 -229.2047679243 0.013196 0.420E-03
2 -229.2056621897 0.013018 0.129E-04
3 -229.2056984919 0.012998 0.623E-06
4 -229.2057001677 0.012995 0.297E-07
5 -229.2057002497 0.012996 0.153E-08
6 -229.2057002541 0.012996 0.816E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.103218 GB ] [ VIRT MEM : 13.629433 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.679616 s ] [ CPU TIME: 4576.927222 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.088551 GB ] [ VIRT MEM : 13.597198 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.681982 s ] [ CPU TIME: 4577.234992 s ] <<<<< ..
* Energy of state 1 -229.2057002540671
* S^2 of state 1 0.1299573385950937E-01
* Saved determinants 40960
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.066387 GB ] [ VIRT MEM : 13.575710 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39.242490 s ] [ CPU TIME: 4639.529347 s ] <<<<< ..
* Number of generators 40960
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.067020 GB ] [ VIRT MEM : 13.575710 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39.254061 s ] [ CPU TIME: 4641.007448 s ] <<<<< ..
* Number of selectors 40960
* pt2_n_tasks_max 5
* PT2 Energy denominator -229.2057002540671
.. >>>>> [ RES MEM : 2.067936 GB ] [ VIRT MEM : 13.575710 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39.263126 s ] [ CPU TIME: 4642.167225 s ] <<<<< ..
* Number of generators 40960
* Number of comb teeth 100
.. >>>>> [ RES MEM : 2.067936 GB ] [ VIRT MEM : 13.575710 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39.264479 s ] [ CPU TIME: 4642.345843 s ] <<<<< ..
* Number of selectors 40960
* pt2_n_tasks_max 5
* Number of tasks 50599
* Number of fragmented tasks 8361
* Number of threads for PT2 128
* Memory (Gb) 0.7937756076455116
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -229.384944 0.159E-02 0.906117 0.110E-01 0.037874 0.300E-03 5.0013
15 -229.385053 0.373E-03 0.903993 0.312E-02 0.037967 0.589E-04 6.0369
20 -229.384921 0.338E-03 0.902256 0.269E-02 0.037969 0.562E-04 7.2990
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
3.798274724940987E-002
-------
.. >>>>> [ RES MEM : 2.648167 GB ] [ VIRT MEM : 14.151089 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47.125953 s ] [ CPU TIME: 5641.537013 s ] <<<<< ..
* Number of generators 40960
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.648167 GB ] [ VIRT MEM : 14.151089 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47.127610 s ] [ CPU TIME: 5641.754451 s ] <<<<< ..
* Number of selectors 40960
* pt2_n_tasks_max 5
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.7650379966044556
Summary at N_det = 40960
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.20570025
# PT2 -0.17928360 0.00029230
# rPT2 -0.17272310 0.00028160
#
# E+PT2 -229.38498385 0.00029230
# E+rPT2 -229.37842336 0.00028160
# ============ =============================
N_det = 40960
N_states = 1
* State 1
< S^2 > = 1.299573385950937E-002
E = -229.205700254067
Variance = 0.902506217804554 +/- 2.391327666242587E-003
PT norm = 0.194891629500628 +/- 1.331144388865434E-004
PT2 = -0.179283599749854 +/- 2.922968334963375E-004
rPT2 = -0.172723101828951 +/- 2.816008592348053E-004
E+PT2 = -229.384983853817 +/- 2.922968334963375E-004
E+rPT2 = -229.378423355896 +/- 2.816008592348053E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229763207
Ven = -858.074555621732
Vee = 238.773998553252
Vecp = 0.000000000000000E+000
T = 228.986627051206
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2165 -229.40794974
-0.2667 -229.40800873
-0.3199 -229.40710475
-0.3726 -229.40535294
-0.4214 -229.40357551
-0.4665 -229.40111492
-0.5056 -229.39929499
=========== ===================
* Number of unique alpha determinants 10439
* Number of unique beta determinants 10437
* Saved determinants 81920
.. >>>>> [ RES MEM : 2.647751 GB ] [ VIRT MEM : 14.151089 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48.692927 s ] [ CPU TIME: 5778.991967 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) 0.1696832776069641
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -229.2057002541 0.012996 0.954E-02
1 -229.2428783587 0.006996 0.281E-03
2 -229.2436547210 0.006835 0.136E-04
3 -229.2436929188 0.006834 0.827E-06
4 -229.2436953008 0.006832 0.438E-07
5 -229.2436954368 0.006834 0.258E-08
6 -229.2436954449 0.006834 0.175E-09
7 -229.2436954454 0.006835 0.138E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.733177 GB ] [ VIRT MEM : 14.258522 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49.847931 s ] [ CPU TIME: 5926.451758 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.700222 GB ] [ VIRT MEM : 14.194061 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49.852801 s ] [ CPU TIME: 5927.078421 s ] <<<<< ..
* Energy of state 1 -229.2436954454202
* S^2 of state 1 0.6834520818985495E-02
* Saved determinants 81920
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.658428 GB ] [ VIRT MEM : 14.151089 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50.892863 s ] [ CPU TIME: 6030.040649 s ] <<<<< ..
* Number of generators 81920
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.658428 GB ] [ VIRT MEM : 14.151089 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50.909085 s ] [ CPU TIME: 6032.116912 s ] <<<<< ..
* Number of selectors 81920
* pt2_n_tasks_max 9
* PT2 Energy denominator -229.2436954454202
.. >>>>> [ RES MEM : 2.673618 GB ] [ VIRT MEM : 14.164612 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50.926607 s ] [ CPU TIME: 6034.361722 s ] <<<<< ..
* Number of generators 81920
* Number of comb teeth 100
.. >>>>> [ RES MEM : 2.673618 GB ] [ VIRT MEM : 14.164612 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50.928203 s ] [ CPU TIME: 6034.568071 s ] <<<<< ..
* Number of selectors 81920
* pt2_n_tasks_max 9
* Number of tasks 107210
* Number of fragmented tasks 11241
* Number of threads for PT2 128
* Memory (Gb) 1.579757125675678
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -229.387767 0.482E-03 0.774550 0.644E-02 0.028444 0.115E-03 6.0875
4 -229.387444 0.489E-03 0.772457 0.488E-02 0.028401 0.776E-04 7.7241
5 -229.388290 0.925E-03 0.778479 0.727E-02 0.028528 0.131E-03 9.3325
6 -229.388393 0.805E-03 0.778203 0.617E-02 0.028581 0.123E-03 10.9061
7 -229.388419 0.703E-03 0.779227 0.526E-02 0.028541 0.119E-03 12.1224
8 -229.388420 0.605E-03 0.779772 0.456E-02 0.028522 0.104E-03 13.7385
9 -229.388525 0.528E-03 0.779906 0.379E-02 0.028561 0.103E-03 15.0635
11 -229.388909 0.500E-03 0.782229 0.367E-02 0.028625 0.881E-04 16.4126
12 -229.388802 0.471E-03 0.780906 0.355E-02 0.028635 0.807E-04 17.4945
14 -229.388813 0.397E-03 0.781637 0.309E-02 0.028620 0.717E-04 19.5802
16 -229.389149 0.425E-03 0.783561 0.304E-02 0.028688 0.808E-04 20.6046
18 -229.389245 0.384E-03 0.784885 0.289E-02 0.028687 0.743E-04 22.3799
19 -229.389213 0.364E-03 0.785098 0.274E-02 0.028671 0.722E-04 23.6132
20 -229.389005 0.376E-03 0.783579 0.279E-02 0.028643 0.672E-04 24.6334
23 -229.388892 0.379E-03 0.782529 0.275E-02 0.028631 0.658E-04 26.3152
25 -229.388776 0.369E-03 0.781292 0.280E-02 0.028623 0.610E-04 27.7365
27 -229.388742 0.343E-03 0.781337 0.259E-02 0.028610 0.576E-04 29.4652
28 -229.388860 0.352E-03 0.782719 0.286E-02 0.028616 0.558E-04 30.6523
30 -229.388896 0.319E-03 0.782964 0.246E-02 0.028624 0.546E-04 32.6058
32 -229.388824 0.307E-03 0.782698 0.238E-02 0.028607 0.525E-04 34.1058
34 -229.388757 0.299E-03 0.782347 0.237E-02 0.028594 0.504E-04 35.8924
36 -229.388720 0.283E-03 0.782128 0.230E-02 0.028591 0.443E-04 37.3264
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
2.858059333422420E-002
-------
.. >>>>> [ RES MEM : 3.850636 GB ] [ VIRT MEM : 15.337143 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 89.287454 s ] [ CPU TIME: 10928.347703 s ] <<<<< ..
* Number of generators 81920
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.850636 GB ] [ VIRT MEM : 15.337143 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 89.290006 s ] [ CPU TIME: 10928.680465 s ] <<<<< ..
* Number of selectors 81920
* pt2_n_tasks_max 9
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8098601024612456
Summary at N_det = 81920
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.24369545
# PT2 -0.14498727 0.00027744
# rPT2 -0.14095859 0.00026973
#
# E+PT2 -229.38868271 0.00027744
# E+rPT2 -229.38465403 0.00026973
# ============ =============================
N_det = 81920
N_states = 1
* State 1
< S^2 > = 6.834520818985495E-003
E = -229.243695445420
Variance = 0.782084397247483 +/- 2.235094662191557E-003
PT norm = 0.169057958506023 +/- 1.309907773600296E-004
PT2 = -0.144987269313957 +/- 2.774394105318498E-004
rPT2 = -0.140958589199092 +/- 2.697303568916348E-004
E+PT2 = -229.388682714734 +/- 2.774394105318498E-004
E+rPT2 = -229.384654034619 +/- 2.697303568916348E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229763207
Ven = -858.078447826203
Vee = 238.715715683668
Vecp = 0.000000000000000E+000
T = 229.010806933908
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1727 -229.41230337
-0.2165 -229.40997561
-0.2667 -229.40922436
-0.3199 -229.40826974
-0.3726 -229.40678990
-0.4214 -229.40526157
-0.4665 -229.40321433
=========== ===================
* Number of unique alpha determinants 20583
* Number of unique beta determinants 20584
* Saved determinants 163840
.. >>>>> [ RES MEM : 3.768459 GB ] [ VIRT MEM : 15.261215 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 92.229907 s ] [ CPU TIME: 11144.615601 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) 0.3376798070967197
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -229.2436954454 0.006835 0.557E-02
1 -229.2663984855 0.003993 0.216E-03
2 -229.2669599084 0.003987 0.183E-04
3 -229.2670068615 0.004052 0.161E-05
4 -229.2670113776 0.004076 0.147E-06
5 -229.2670117815 0.004089 0.142E-07
6 -229.2670118218 0.004095 0.135E-08
7 -229.2670118258 0.004097 0.124E-09
8 -229.2670118261 0.004097 0.101E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.891178 GB ] [ VIRT MEM : 15.439293 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 98.259128 s ] [ CPU TIME: 11916.506736 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.739838 GB ] [ VIRT MEM : 15.224438 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 98.276046 s ] [ CPU TIME: 11918.690448 s ] <<<<< ..
* Energy of state 1 -229.2670118261335
* S^2 of state 1 0.4097100391768999E-02
* Saved determinants 163840
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 3.735062 GB ] [ VIRT MEM : 15.224438 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 100.328402 s ] [ CPU TIME: 12018.264488 s ] <<<<< ..
* Number of generators 163840
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.735901 GB ] [ VIRT MEM : 15.224438 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 100.373077 s ] [ CPU TIME: 12023.982756 s ] <<<<< ..
* Number of selectors 163840
* pt2_n_tasks_max 17
* PT2 Energy denominator -229.2670118261335
.. >>>>> [ RES MEM : 3.752007 GB ] [ VIRT MEM : 15.242943 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 100.434235 s ] [ CPU TIME: 12031.812277 s ] <<<<< ..
* Number of generators 163840
* Number of comb teeth 100
.. >>>>> [ RES MEM : 3.752007 GB ] [ VIRT MEM : 15.242943 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 100.437047 s ] [ CPU TIME: 12032.171031 s ] <<<<< ..
* Number of selectors 163840
* pt2_n_tasks_max 17
* Number of tasks 210059
* Number of fragmented tasks 13296
* Number of threads for PT2 128
* Memory (Gb) 3.151720161736011
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -229.389306 0.106E-02 0.686179 0.407E-02 0.023010 0.255E-03 15.0878
4 -229.388565 0.114E-02 0.681580 0.598E-02 0.022876 0.239E-03 19.0825
5 -229.389184 0.105E-02 0.688036 0.804E-02 0.022920 0.184E-03 23.0936
6 -229.389635 0.930E-03 0.691136 0.732E-02 0.023001 0.163E-03 26.3103
7 -229.389570 0.797E-03 0.691537 0.619E-02 0.022972 0.143E-03 29.3594
8 -229.389888 0.761E-03 0.693849 0.584E-02 0.023011 0.130E-03 32.8949
9 -229.390046 0.645E-03 0.693147 0.461E-02 0.023093 0.142E-03 36.2310
10 -229.389913 0.554E-03 0.692032 0.416E-02 0.023085 0.117E-03 37.6080
11 -229.389830 0.529E-03 0.692413 0.390E-02 0.023053 0.116E-03 39.0804
12 -229.389832 0.481E-03 0.692007 0.355E-02 0.023063 0.102E-03 41.3216
13 -229.389884 0.445E-03 0.692368 0.328E-02 0.023068 0.939E-04 43.0027
14 -229.389976 0.422E-03 0.692265 0.303E-02 0.023102 0.936E-04 45.7084
15 -229.390028 0.396E-03 0.692680 0.285E-02 0.023106 0.871E-04 48.0663
17 -229.390264 0.404E-03 0.692770 0.279E-02 0.023185 0.881E-04 49.6633
18 -229.390240 0.382E-03 0.692968 0.264E-02 0.023171 0.841E-04 51.8491
19 -229.390402 0.392E-03 0.694181 0.286E-02 0.023195 0.808E-04 54.7520
20 -229.390113 0.473E-03 0.692514 0.320E-02 0.023142 0.935E-04 57.2092
22 -229.390246 0.476E-03 0.693803 0.327E-02 0.023152 0.915E-04 59.4316
23 -229.390229 0.455E-03 0.693827 0.313E-02 0.023145 0.877E-04 60.6297
24 -229.390298 0.441E-03 0.694577 0.309E-02 0.023148 0.840E-04 61.7137
25 -229.390328 0.428E-03 0.694969 0.313E-02 0.023146 0.792E-04 63.0658
26 -229.390421 0.421E-03 0.696131 0.322E-02 0.023149 0.761E-04 64.9743
27 -229.390516 0.416E-03 0.696658 0.314E-02 0.023168 0.756E-04 66.9206
28 -229.390569 0.397E-03 0.697420 0.296E-02 0.023167 0.745E-04 69.4402
29 -229.390519 0.386E-03 0.697055 0.288E-02 0.023160 0.722E-04 71.8083
30 -229.390422 0.386E-03 0.696347 0.287E-02 0.023146 0.713E-04 74.2446
31 -229.390364 0.378E-03 0.696149 0.279E-02 0.023133 0.701E-04 75.3823
32 -229.390272 0.363E-03 0.695822 0.263E-02 0.023111 0.680E-04 77.3301
33 -229.390311 0.354E-03 0.696243 0.259E-02 0.023112 0.659E-04 78.8380
34 -229.390361 0.356E-03 0.696434 0.260E-02 0.023123 0.655E-04 81.2743
35 -229.390448 0.357E-03 0.696892 0.256E-02 0.023140 0.659E-04 82.8357
36 -229.390484 0.349E-03 0.697479 0.253E-02 0.023136 0.637E-04 84.0065
38 -229.390498 0.332E-03 0.697178 0.240E-02 0.023147 0.619E-04 85.6791
39 -229.390468 0.325E-03 0.696649 0.240E-02 0.023150 0.603E-04 86.7455
40 -229.390390 0.326E-03 0.696089 0.240E-02 0.023138 0.600E-04 88.2824
41 -229.390349 0.322E-03 0.695963 0.237E-02 0.023127 0.593E-04 90.4333
42 -229.390403 0.319E-03 0.696254 0.233E-02 0.023138 0.589E-04 92.4928
43 -229.390393 0.312E-03 0.696164 0.227E-02 0.023137 0.575E-04 94.5963
45 -229.390344 0.311E-03 0.695863 0.236E-02 0.023127 0.537E-04 96.9777
47 -229.390337 0.295E-03 0.695830 0.222E-02 0.023126 0.516E-04 99.1973
48 -229.390281 0.295E-03 0.695605 0.218E-02 0.023113 0.520E-04 100.4987
50 -229.390272 0.285E-03 0.695819 0.211E-02 0.023104 0.504E-04 102.9915
51 -229.390307 0.282E-03 0.696235 0.211E-02 0.023105 0.494E-04 104.7554
53 -229.390401 0.284E-03 0.696684 0.209E-02 0.023123 0.496E-04 106.2171
54 -229.390407 0.279E-03 0.696717 0.205E-02 0.023125 0.487E-04 107.4423
55 -229.390458 0.265E-03 0.697476 0.197E-02 0.023119 0.461E-04 108.6393
58 -229.390452 0.252E-03 0.697567 0.188E-02 0.023115 0.438E-04 110.6935
60 -229.390433 0.245E-03 0.697591 0.182E-02 0.023108 0.427E-04 112.2355
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
2.310013892509231E-002
-------
.. >>>>> [ RES MEM : 4.859455 GB ] [ VIRT MEM : 16.354519 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 214.677913 s ] [ CPU TIME: 26603.081044 s ] <<<<< ..
* Number of generators 163840
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.859455 GB ] [ VIRT MEM : 16.354519 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 214.681795 s ] [ CPU TIME: 26603.577813 s ] <<<<< ..
* Number of selectors 163840
* pt2_n_tasks_max 17
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8379898272978974
Summary at N_det = 163840
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.26701183
# PT2 -0.12336640 0.00024703
# rPT2 -0.12058097 0.00024146
#
# E+PT2 -229.39037823 0.00024703
# E+rPT2 -229.38759279 0.00024146
# ============ =============================
N_det = 163840
N_states = 1
* State 1
< S^2 > = 4.097100391768999E-003
E = -229.267011826133
Variance = 0.697164366302771 +/- 1.841286501650649E-003
PT norm = 0.151987298565019 +/- 1.403777206793399E-004
PT2 = -0.123366403723866 +/- 2.470339602783167E-004
rPT2 = -0.120580966642698 +/- 2.414562865154725E-004
E+PT2 = -229.390378229857 +/- 2.470339602783167E-004
E+rPT2 = -229.387592792776 +/- 2.414562865154725E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229763207
Ven = -858.081675829663
Vee = 238.671391351940
Vecp = 0.000000000000000E+000
T = 229.035042888382
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1410 -229.40498237
-0.1727 -229.40926894
-0.2165 -229.40908845
-0.2667 -229.40884922
-0.3199 -229.40823408
-0.3726 -229.40711162
-0.4214 -229.40587541
=========== ===================
* Number of unique alpha determinants 36740
* Number of unique beta determinants 36747
* Saved determinants 327680
.. >>>>> [ RES MEM : 3.331402 GB ] [ VIRT MEM : 14.805428 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 219.532583 s ] [ CPU TIME: 26992.270084 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) 0.6520105153322220
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -229.2670118261 0.004097 0.332E-02
1 -229.2808591921 0.003683 0.281E-03
2 -229.2812559784 0.003807 0.420E-04
3 -229.2813276153 0.003930 0.278E-05
4 -229.2813360498 0.003978 0.416E-06
5 -229.2813371078 0.004005 0.539E-07
6 -229.2813372572 0.004020 0.681E-08
7 -229.2813372763 0.004026 0.860E-09
8 -229.2813372787 0.004027 0.904E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.699871 GB ] [ VIRT MEM : 15.299603 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 233.250712 s ] [ CPU TIME: 28748.846213 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.397102 GB ] [ VIRT MEM : 14.869904 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 233.279239 s ] [ CPU TIME: 28752.496688 s ] <<<<< ..
* Energy of state 1 -229.2813372786614
* S^2 of state 1 0.4027401228672962E-02
* Saved determinants 327680
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 3.358482 GB ] [ VIRT MEM : 14.836292 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 235.923574 s ] [ CPU TIME: 28874.989753 s ] <<<<< ..
* Number of generators 327680
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.305313 GB ] [ VIRT MEM : 14.772644 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 236.042645 s ] [ CPU TIME: 28887.828982 s ] <<<<< ..
* Number of selectors 327680
* pt2_n_tasks_max 33
* PT2 Energy denominator -229.2813372786614
.. >>>>> [ RES MEM : 3.334202 GB ] [ VIRT MEM : 14.803703 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 236.128652 s ] [ CPU TIME: 28898.837356 s ] <<<<< ..
* Number of generators 327680
* Number of comb teeth 100
.. >>>>> [ RES MEM : 3.335491 GB ] [ VIRT MEM : 14.803703 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 236.133792 s ] [ CPU TIME: 28899.495506 s ] <<<<< ..
* Number of selectors 327680
* pt2_n_tasks_max 33
* Number of tasks 398852
* Number of fragmented tasks 14433
* Number of threads for PT2 128
* Memory (Gb) 6.295646233856678
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -229.392254 0.167E-02 0.648464 0.139E-01 0.019959 0.206E-03 35.5241
4 -229.392786 0.124E-02 0.653818 0.110E-01 0.020026 0.156E-03 44.2809
5 -229.393074 0.960E-03 0.653721 0.805E-02 0.020116 0.151E-03 51.5866
6 -229.392779 0.799E-03 0.651318 0.676E-02 0.020084 0.115E-03 61.1655
7 -229.392485 0.746E-03 0.649516 0.609E-02 0.020035 0.106E-03 66.6775
8 -229.392286 0.674E-03 0.648036 0.546E-02 0.020007 0.953E-04 74.6535
9 -229.392219 0.597E-03 0.646884 0.484E-02 0.020021 0.886E-04 82.0868
10 -229.392343 0.548E-03 0.646393 0.436E-02 0.020078 0.995E-04 84.4576
11 -229.391996 0.592E-03 0.643862 0.464E-02 0.020027 0.102E-03 87.0717
12 -229.391843 0.548E-03 0.643700 0.417E-02 0.019986 0.969E-04 92.5698
13 -229.391667 0.535E-03 0.642733 0.396E-02 0.019950 0.960E-04 95.1821
14 -229.391736 0.499E-03 0.642657 0.366E-02 0.019975 0.923E-04 101.0433
15 -229.391470 0.537E-03 0.641344 0.365E-02 0.019923 0.101E-03 105.4200
17 -229.391931 0.542E-03 0.644240 0.354E-02 0.019993 0.102E-03 108.4142
18 -229.391803 0.524E-03 0.643391 0.341E-02 0.019972 0.987E-04 112.6415
19 -229.391864 0.499E-03 0.644656 0.347E-02 0.019959 0.942E-04 117.9359
20 -229.391955 0.481E-03 0.645396 0.345E-02 0.019971 0.856E-04 123.9015
22 -229.392057 0.528E-03 0.645921 0.365E-02 0.019991 0.937E-04 127.5091
23 -229.392122 0.504E-03 0.646535 0.353E-02 0.019994 0.885E-04 129.9013
24 -229.392116 0.483E-03 0.646117 0.340E-02 0.020003 0.851E-04 132.4304
25 -229.392147 0.464E-03 0.646212 0.326E-02 0.020010 0.820E-04 135.3108
26 -229.392227 0.447E-03 0.647187 0.319E-02 0.020010 0.783E-04 136.8861
27 -229.392235 0.430E-03 0.647542 0.309E-02 0.020003 0.757E-04 142.4772
28 -229.392252 0.415E-03 0.647895 0.300E-02 0.019999 0.730E-04 147.0065
29 -229.392360 0.414E-03 0.648488 0.295E-02 0.020018 0.729E-04 152.0282
30 -229.392596 0.466E-03 0.650328 0.340E-02 0.020047 0.761E-04 156.3679
31 -229.392554 0.453E-03 0.650222 0.329E-02 0.020036 0.744E-04 158.6521
32 -229.392751 0.451E-03 0.651703 0.331E-02 0.020062 0.742E-04 163.5335
33 -229.392802 0.440E-03 0.652096 0.323E-02 0.020067 0.721E-04 165.5191
34 -229.392511 0.501E-03 0.649995 0.370E-02 0.020026 0.792E-04 171.0795
35 -229.392470 0.488E-03 0.649631 0.361E-02 0.020022 0.770E-04 172.7643
36 -229.392459 0.482E-03 0.649494 0.360E-02 0.020023 0.749E-04 174.9439
37 -229.392472 0.469E-03 0.649739 0.350E-02 0.020022 0.728E-04 176.0653
38 -229.392458 0.456E-03 0.649670 0.341E-02 0.020019 0.709E-04 177.9597
39 -229.392400 0.446E-03 0.648864 0.335E-02 0.020022 0.708E-04 179.9116
40 -229.392409 0.435E-03 0.649182 0.328E-02 0.020017 0.691E-04 182.6683
41 -229.392395 0.424E-03 0.649264 0.320E-02 0.020011 0.677E-04 186.9725
42 -229.392315 0.422E-03 0.648469 0.322E-02 0.020005 0.663E-04 190.5705
43 -229.392424 0.416E-03 0.649388 0.315E-02 0.020016 0.653E-04 194.5566
44 -229.392468 0.409E-03 0.649895 0.312E-02 0.020019 0.639E-04 195.7419
45 -229.392513 0.402E-03 0.650589 0.313E-02 0.020018 0.625E-04 198.0754
46 -229.392410 0.407E-03 0.650015 0.311E-02 0.019998 0.642E-04 199.2384
47 -229.392525 0.417E-03 0.650864 0.326E-02 0.020013 0.641E-04 202.8295
48 -229.392561 0.409E-03 0.651178 0.320E-02 0.020016 0.628E-04 204.5823
49 -229.392550 0.401E-03 0.651045 0.314E-02 0.020016 0.615E-04 206.8988
50 -229.392522 0.395E-03 0.650690 0.309E-02 0.020015 0.610E-04 209.4873
51 -229.392517 0.388E-03 0.650702 0.303E-02 0.020014 0.598E-04 212.2566
52 -229.392366 0.409E-03 0.649602 0.317E-02 0.019993 0.623E-04 213.8459
53 -229.392347 0.409E-03 0.649499 0.317E-02 0.019989 0.618E-04 215.0786
54 -229.392332 0.401E-03 0.649368 0.311E-02 0.019987 0.607E-04 216.9572
55 -229.392348 0.394E-03 0.649527 0.306E-02 0.019989 0.596E-04 219.0521
56 -229.392327 0.388E-03 0.649325 0.301E-02 0.019987 0.586E-04 220.1615
58 -229.392315 0.378E-03 0.649100 0.294E-02 0.019989 0.569E-04 223.8670
61 -229.392431 0.366E-03 0.650314 0.283E-02 0.019994 0.550E-04 226.1624
62 -229.392461 0.361E-03 0.650386 0.279E-02 0.020001 0.545E-04 227.9342
63 -229.392542 0.365E-03 0.650930 0.280E-02 0.020014 0.551E-04 230.1184
65 -229.392584 0.357E-03 0.651471 0.275E-02 0.020013 0.537E-04 231.8187
67 -229.392654 0.349E-03 0.651883 0.271E-02 0.020027 0.517E-04 233.5467
68 -229.392665 0.344E-03 0.651933 0.267E-02 0.020029 0.510E-04 235.2647
69 -229.392582 0.349E-03 0.651297 0.271E-02 0.020019 0.513E-04 237.6076
71 -229.392609 0.340E-03 0.651570 0.264E-02 0.020020 0.499E-04 240.1942
73 -229.392644 0.338E-03 0.651630 0.258E-02 0.020031 0.512E-04 241.9352
74 -229.392554 0.333E-03 0.651274 0.248E-02 0.020010 0.516E-04 244.2264
75 -229.392523 0.330E-03 0.651005 0.247E-02 0.020006 0.510E-04 245.6271
77 -229.392497 0.322E-03 0.650737 0.241E-02 0.020004 0.497E-04 248.8927
78 -229.392510 0.318E-03 0.650743 0.238E-02 0.020008 0.493E-04 251.2611
80 -229.392532 0.311E-03 0.650824 0.232E-02 0.020013 0.482E-04 254.0623
82 -229.392590 0.300E-03 0.651267 0.223E-02 0.020021 0.462E-04 256.4279
84 -229.392553 0.294E-03 0.651107 0.218E-02 0.020013 0.455E-04 258.7435
85 -229.392557 0.290E-03 0.651191 0.216E-02 0.020012 0.450E-04 260.5215
86 -229.392529 0.288E-03 0.650987 0.214E-02 0.020008 0.447E-04 261.7852
87 -229.392500 0.286E-03 0.650801 0.213E-02 0.020003 0.444E-04 264.2860
90 -229.392535 0.279E-03 0.650898 0.207E-02 0.020012 0.435E-04 265.7275
91 -229.392549 0.276E-03 0.651002 0.205E-02 0.020014 0.430E-04 267.9072
92 -229.392551 0.273E-03 0.651022 0.202E-02 0.020014 0.426E-04 269.1087
93 -229.392636 0.274E-03 0.651442 0.202E-02 0.020031 0.433E-04 271.0180
95 -229.392604 0.270E-03 0.651254 0.199E-02 0.020025 0.425E-04 272.0561
96 -229.392606 0.267E-03 0.651346 0.197E-02 0.020023 0.421E-04 273.2429
97 -229.392596 0.264E-03 0.651280 0.195E-02 0.020022 0.417E-04 275.3426
100 -229.392564 0.259E-03 0.651006 0.192E-02 0.020018 0.406E-04 277.3633
103 -229.392565 0.250E-03 0.650929 0.189E-02 0.020020 0.387E-04 280.0145
104 -229.392561 0.247E-03 0.650901 0.187E-02 0.020020 0.383E-04 281.4121
105 -229.392546 0.246E-03 0.650794 0.186E-02 0.020017 0.381E-04 283.2874
107 -229.392586 0.243E-03 0.651082 0.183E-02 0.020023 0.376E-04 284.6440
109 -229.392556 0.235E-03 0.650747 0.177E-02 0.020021 0.364E-04 286.0452
110 -229.392542 0.233E-03 0.650624 0.176E-02 0.020020 0.361E-04 287.4073
111 -229.392541 0.231E-03 0.650632 0.174E-02 0.020020 0.358E-04 288.8373
113 -229.392572 0.228E-03 0.650728 0.171E-02 0.020027 0.356E-04 290.8067
114 -229.392564 0.226E-03 0.650622 0.170E-02 0.020027 0.353E-04 292.7461
115 -229.392615 0.230E-03 0.650882 0.170E-02 0.020037 0.364E-04 293.8892
118 -229.392646 0.226E-03 0.651046 0.168E-02 0.020044 0.357E-04 295.5086
120 -229.392645 0.222E-03 0.651155 0.166E-02 0.020041 0.347E-04 297.7132
121 -229.392665 0.221E-03 0.651338 0.165E-02 0.020043 0.345E-04 299.4213
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
2.004254112175526E-002
-------
.. >>>>> [ RES MEM : 5.974552 GB ] [ VIRT MEM : 17.643940 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 537.131315 s ] [ CPU TIME: 67261.085825 s ] <<<<< ..
* Number of generators 327680
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.974552 GB ] [ VIRT MEM : 17.643940 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 537.138125 s ] [ CPU TIME: 67261.954303 s ] <<<<< ..
* Number of selectors 327680
* pt2_n_tasks_max 33
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8539278819161372
Summary at N_det = 327680
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.28133728
# PT2 -0.11132736 0.00022123
# rPT2 -0.10913992 0.00021688
#
# E+PT2 -229.39266464 0.00022123
# E+rPT2 -229.39047720 0.00021688
# ============ =============================
N_det = 327680
N_states = 1
* State 1
< S^2 > = 4.027401228672962E-003
E = -229.281337278661
Variance = 0.651337525232603 +/- 1.653254825224010E-003
PT norm = 0.141571681920345 +/- 1.217465413845492E-004
PT2 = -0.111327360325752 +/- 2.212265853791956E-004
rPT2 = -0.109139919010950 +/- 2.168797637948606E-004
E+PT2 = -229.392664638987 +/- 2.212265853791956E-004
E+rPT2 = -229.390477197672 +/- 2.168797637948606E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229763207
Ven = -858.087493352647
Vee = 238.639360329515
Vecp = 0.000000000000000E+000
T = 229.058565981263
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1206 -229.41799249
-0.1410 -229.40962737
-0.1727 -229.41034236
-0.2165 -229.40976145
-0.2667 -229.40936527
-0.3199 -229.40874777
-0.3726 -229.40773686
=========== ===================
* Number of unique alpha determinants 60510
* Number of unique beta determinants 60512
* Saved determinants 655360
.. >>>>> [ RES MEM : 3.265900 GB ] [ VIRT MEM : 14.717472 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 545.167036 s ] [ CPU TIME: 67912.093687 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) 1.235735807567835
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -229.2813372787 0.004027 0.243E-02
1 -229.2919588794 0.004290 0.218E-03
2 -229.2922357320 0.004414 0.160E-04
3 -229.2922788145 0.004539 0.224E-05
4 -229.2922854299 0.004602 0.366E-06
5 -229.2922864204 0.004636 0.568E-07
6 -229.2922865819 0.004656 0.919E-08
7 -229.2922866085 0.004666 0.148E-08
8 -229.2922866127 0.004669 0.188E-09
9 -229.2922866133 0.004670 0.215E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.989582 GB ] [ VIRT MEM : 15.661308 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 579.514011 s ] [ CPU TIME: 72309.954579 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.354782 GB ] [ VIRT MEM : 14.801922 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 579.587567 s ] [ CPU TIME: 72319.369662 s ] <<<<< ..
* Energy of state 1 -229.2922866132544
* S^2 of state 1 0.4669984326539702E-02
* Saved determinants 655360
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 3.340183 GB ] [ VIRT MEM : 14.799313 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 583.820326 s ] [ CPU TIME: 72421.660412 s ] <<<<< ..
* Number of generators 655360
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.214058 GB ] [ VIRT MEM : 14.654980 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 584.058427 s ] [ CPU TIME: 72452.138169 s ] <<<<< ..
* Number of selectors 655360
* pt2_n_tasks_max 66
* PT2 Energy denominator -229.2922866132544
.. >>>>> [ RES MEM : 3.293545 GB ] [ VIRT MEM : 14.741966 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 584.227280 s ] [ CPU TIME: 72473.751395 s ] <<<<< ..
* Number of generators 655360
* Number of comb teeth 100
.. >>>>> [ RES MEM : 3.293545 GB ] [ VIRT MEM : 14.741966 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 584.236772 s ] [ CPU TIME: 72474.966647 s ] <<<<< ..
* Number of selectors 655360
* pt2_n_tasks_max 66
* Number of tasks 790786
* Number of fragmented tasks 15328
* Number of threads for PT2 128
* Memory (Gb) 12.58356469571590
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -229.392425 0.124E-02 0.604628 0.866E-02 0.017416 0.237E-03 88.2899
4 -229.392968 0.103E-02 0.605238 0.583E-02 0.017573 0.239E-03 109.7289
5 -229.393961 0.130E-02 0.609857 0.662E-02 0.017785 0.284E-03 129.2385
6 -229.394129 0.105E-02 0.611395 0.540E-02 0.017797 0.227E-03 149.1964
7 -229.394132 0.875E-03 0.612536 0.466E-02 0.017772 0.191E-03 164.7712
8 -229.394026 0.775E-03 0.611516 0.426E-02 0.017760 0.167E-03 183.8945
9 -229.394455 0.796E-03 0.614049 0.450E-02 0.017831 0.161E-03 200.7279
10 -229.394972 0.893E-03 0.617337 0.527E-02 0.017913 0.167E-03 205.4389
11 -229.395044 0.833E-03 0.617997 0.498E-02 0.017921 0.153E-03 210.1878
12 -229.395085 0.760E-03 0.617836 0.454E-02 0.017938 0.140E-03 222.9917
13 -229.394897 0.723E-03 0.616904 0.427E-02 0.017899 0.135E-03 230.5186
14 -229.394911 0.669E-03 0.616870 0.395E-02 0.017903 0.125E-03 243.2419
15 -229.394723 0.633E-03 0.615069 0.396E-02 0.017888 0.115E-03 255.0395
16 -229.395089 0.699E-03 0.617380 0.438E-02 0.017945 0.122E-03 256.1434
17 -229.394987 0.677E-03 0.616726 0.426E-02 0.017928 0.117E-03 262.9427
18 -229.395111 0.650E-03 0.616640 0.401E-02 0.017979 0.122E-03 272.9202
19 -229.394763 0.709E-03 0.614663 0.429E-02 0.017913 0.133E-03 287.7081
20 -229.394768 0.664E-03 0.614763 0.407E-02 0.017906 0.124E-03 301.9723
21 -229.394656 0.641E-03 0.613437 0.410E-02 0.017906 0.118E-03 304.1053
22 -229.394705 0.613E-03 0.613436 0.391E-02 0.017922 0.113E-03 311.0945
23 -229.394349 0.633E-03 0.611327 0.396E-02 0.017861 0.117E-03 316.9339
24 -229.394281 0.610E-03 0.610779 0.383E-02 0.017855 0.112E-03 325.3420
25 -229.394115 0.608E-03 0.609279 0.397E-02 0.017841 0.108E-03 330.7381
26 -229.394095 0.592E-03 0.609549 0.385E-02 0.017829 0.108E-03 335.5400
27 -229.394144 0.571E-03 0.609576 0.370E-02 0.017843 0.105E-03 347.6848
28 -229.394293 0.570E-03 0.611036 0.386E-02 0.017853 0.101E-03 360.7634
29 -229.394182 0.561E-03 0.610196 0.382E-02 0.017839 0.985E-04 372.2411
30 -229.394296 0.554E-03 0.611152 0.381E-02 0.017853 0.961E-04 383.7901
31 -229.394387 0.544E-03 0.611560 0.371E-02 0.017870 0.947E-04 388.4949
32 -229.394299 0.547E-03 0.610910 0.376E-02 0.017858 0.928E-04 400.8810
33 -229.394270 0.531E-03 0.611113 0.365E-02 0.017843 0.912E-04 404.8657
34 -229.394430 0.553E-03 0.612432 0.387E-02 0.017861 0.912E-04 416.8749
35 -229.394411 0.537E-03 0.612221 0.376E-02 0.017860 0.886E-04 422.1569
36 -229.394390 0.522E-03 0.612366 0.359E-02 0.017849 0.876E-04 426.9363
37 -229.394317 0.513E-03 0.611934 0.351E-02 0.017836 0.862E-04 431.3110
38 -229.394335 0.500E-03 0.612024 0.342E-02 0.017839 0.840E-04 434.6544
39 -229.394364 0.487E-03 0.612487 0.336E-02 0.017839 0.818E-04 440.2638
40 -229.394384 0.475E-03 0.612472 0.328E-02 0.017845 0.800E-04 445.1691
41 -229.394542 0.484E-03 0.613552 0.333E-02 0.017869 0.807E-04 456.4943
42 -229.394624 0.480E-03 0.613818 0.326E-02 0.017889 0.812E-04 465.0658
43 -229.394483 0.489E-03 0.612828 0.333E-02 0.017869 0.817E-04 475.6713
44 -229.394520 0.479E-03 0.613083 0.327E-02 0.017874 0.800E-04 478.4874
45 -229.394616 0.465E-03 0.613925 0.321E-02 0.017884 0.773E-04 482.9457
46 -229.394628 0.455E-03 0.613880 0.313E-02 0.017888 0.757E-04 485.2306
47 -229.394630 0.440E-03 0.613829 0.301E-02 0.017890 0.741E-04 497.1515
48 -229.394611 0.431E-03 0.613619 0.295E-02 0.017889 0.725E-04 498.7579
49 -229.394429 0.460E-03 0.612521 0.310E-02 0.017858 0.774E-04 503.4250
50 -229.394643 0.486E-03 0.613935 0.325E-02 0.017891 0.807E-04 509.7954
51 -229.394548 0.485E-03 0.613182 0.327E-02 0.017878 0.802E-04 516.8502
52 -229.394480 0.481E-03 0.612957 0.321E-02 0.017863 0.801E-04 520.9265
53 -229.394465 0.472E-03 0.612991 0.315E-02 0.017857 0.788E-04 524.1747
54 -229.394348 0.478E-03 0.612226 0.319E-02 0.017838 0.796E-04 529.1977
55 -229.394279 0.475E-03 0.611465 0.321E-02 0.017836 0.779E-04 532.9836
56 -229.394241 0.468E-03 0.611291 0.316E-02 0.017828 0.769E-04 535.9093
58 -229.394193 0.454E-03 0.610992 0.306E-02 0.017820 0.749E-04 542.9461
60 -229.394344 0.453E-03 0.612214 0.308E-02 0.017838 0.738E-04 547.0595
61 -229.394410 0.434E-03 0.612666 0.293E-02 0.017848 0.715E-04 550.7738
62 -229.394448 0.428E-03 0.613037 0.290E-02 0.017851 0.705E-04 554.5191
63 -229.394369 0.429E-03 0.612531 0.290E-02 0.017839 0.704E-04 560.7816
65 -229.394285 0.420E-03 0.611902 0.285E-02 0.017828 0.687E-04 564.4913
67 -229.394263 0.406E-03 0.611665 0.276E-02 0.017826 0.667E-04 568.1186
68 -229.394210 0.403E-03 0.611261 0.275E-02 0.017819 0.661E-04 572.7294
69 -229.394243 0.399E-03 0.611392 0.271E-02 0.017826 0.655E-04 577.7425
70 -229.394265 0.394E-03 0.611682 0.268E-02 0.017825 0.645E-04 579.0389
71 -229.394284 0.389E-03 0.611786 0.265E-02 0.017830 0.638E-04 584.1315
72 -229.394329 0.386E-03 0.612088 0.263E-02 0.017837 0.633E-04 585.7178
73 -229.394334 0.381E-03 0.612225 0.260E-02 0.017835 0.624E-04 588.7387
74 -229.394260 0.383E-03 0.611748 0.261E-02 0.017823 0.627E-04 594.1909
75 -229.394248 0.369E-03 0.611482 0.249E-02 0.017827 0.609E-04 596.6620
76 -229.394247 0.364E-03 0.611380 0.246E-02 0.017829 0.601E-04 600.8479
77 -229.394262 0.360E-03 0.611409 0.243E-02 0.017834 0.595E-04 606.4532
78 -229.394234 0.356E-03 0.611239 0.241E-02 0.017829 0.590E-04 611.1304
79 -229.394218 0.352E-03 0.611117 0.238E-02 0.017827 0.582E-04 612.4000
80 -229.394220 0.348E-03 0.611033 0.235E-02 0.017830 0.576E-04 618.3512
81 -229.394155 0.341E-03 0.610550 0.227E-02 0.017820 0.572E-04 620.0931
82 -229.394153 0.337E-03 0.610510 0.224E-02 0.017820 0.565E-04 623.6605
83 -229.394152 0.333E-03 0.610557 0.221E-02 0.017818 0.558E-04 624.8650
84 -229.394197 0.332E-03 0.610899 0.221E-02 0.017824 0.555E-04 629.4219
85 -229.394216 0.328E-03 0.611016 0.219E-02 0.017826 0.549E-04 631.9796
86 -229.394183 0.326E-03 0.610732 0.218E-02 0.017822 0.543E-04 636.6230
87 -229.394173 0.323E-03 0.610628 0.216E-02 0.017822 0.537E-04 641.0084
89 -229.394137 0.316E-03 0.610312 0.213E-02 0.017818 0.526E-04 645.6919
91 -229.394082 0.309E-03 0.609891 0.211E-02 0.017811 0.512E-04 650.4886
92 -229.394035 0.310E-03 0.609576 0.211E-02 0.017804 0.511E-04 653.2426
93 -229.394028 0.306E-03 0.609542 0.209E-02 0.017802 0.506E-04 656.7844
94 -229.393944 0.315E-03 0.608970 0.214E-02 0.017789 0.517E-04 657.8865
95 -229.393921 0.312E-03 0.608931 0.212E-02 0.017783 0.515E-04 660.2567
96 -229.393884 0.311E-03 0.608658 0.212E-02 0.017779 0.512E-04 662.8831
97 -229.393834 0.312E-03 0.608247 0.213E-02 0.017773 0.510E-04 667.4688
98 -229.393857 0.308E-03 0.608297 0.210E-02 0.017779 0.503E-04 669.5443
100 -229.393849 0.302E-03 0.608199 0.206E-02 0.017780 0.496E-04 673.2371
101 -229.393866 0.300E-03 0.608241 0.204E-02 0.017783 0.492E-04 675.0571
103 -229.393912 0.296E-03 0.608543 0.201E-02 0.017791 0.486E-04 678.5121
104 -229.393913 0.293E-03 0.608558 0.199E-02 0.017791 0.482E-04 683.0950
105 -229.393960 0.294E-03 0.608863 0.199E-02 0.017798 0.482E-04 687.3974
107 -229.393970 0.289E-03 0.608917 0.196E-02 0.017801 0.474E-04 690.0307
109 -229.393928 0.279E-03 0.608461 0.188E-02 0.017798 0.463E-04 692.0796
110 -229.393896 0.278E-03 0.608274 0.187E-02 0.017793 0.462E-04 694.7795
111 -229.393906 0.276E-03 0.608402 0.186E-02 0.017793 0.458E-04 698.7737
112 -229.393932 0.275E-03 0.608568 0.185E-02 0.017797 0.455E-04 700.4492
113 -229.393915 0.273E-03 0.608511 0.183E-02 0.017793 0.452E-04 703.4501
114 -229.393862 0.275E-03 0.608162 0.185E-02 0.017785 0.457E-04 707.5082
115 -229.393922 0.280E-03 0.608606 0.189E-02 0.017793 0.461E-04 709.7770
117 -229.393942 0.276E-03 0.608695 0.186E-02 0.017797 0.454E-04 711.3224
118 -229.393938 0.273E-03 0.608696 0.184E-02 0.017795 0.451E-04 713.8710
120 -229.393987 0.271E-03 0.609097 0.185E-02 0.017801 0.446E-04 719.4751
122 -229.393987 0.267E-03 0.609138 0.182E-02 0.017799 0.439E-04 722.5735
123 -229.394003 0.265E-03 0.609313 0.181E-02 0.017800 0.435E-04 727.1687
124 -229.393997 0.263E-03 0.609308 0.180E-02 0.017798 0.432E-04 731.4603
125 -229.393986 0.261E-03 0.609324 0.178E-02 0.017794 0.431E-04 735.2581
126 -229.393974 0.260E-03 0.609280 0.177E-02 0.017791 0.428E-04 739.5134
127 -229.393977 0.257E-03 0.609275 0.175E-02 0.017793 0.425E-04 740.9431
128 -229.393967 0.256E-03 0.609186 0.174E-02 0.017791 0.422E-04 744.6543
129 -229.394022 0.260E-03 0.609485 0.175E-02 0.017802 0.431E-04 746.0624
131 -229.393987 0.258E-03 0.609245 0.174E-02 0.017796 0.426E-04 750.1694
133 -229.394007 0.255E-03 0.609475 0.173E-02 0.017797 0.420E-04 751.2859
134 -229.393990 0.253E-03 0.609387 0.172E-02 0.017794 0.418E-04 754.5351
135 -229.393972 0.252E-03 0.609274 0.171E-02 0.017790 0.417E-04 756.2195
136 -229.393943 0.252E-03 0.609086 0.171E-02 0.017786 0.416E-04 759.0824
137 -229.393923 0.251E-03 0.608974 0.170E-02 0.017782 0.415E-04 763.4983
138 -229.393918 0.249E-03 0.608971 0.169E-02 0.017780 0.412E-04 766.5251
139 -229.393900 0.248E-03 0.608814 0.168E-02 0.017779 0.409E-04 768.4533
140 -229.393977 0.244E-03 0.609330 0.163E-02 0.017790 0.408E-04 769.5442
141 -229.393968 0.243E-03 0.609247 0.162E-02 0.017789 0.406E-04 771.3378
142 -229.393935 0.243E-03 0.609017 0.163E-02 0.017784 0.406E-04 775.0732
143 -229.393911 0.243E-03 0.608837 0.163E-02 0.017781 0.404E-04 778.5725
144 -229.393906 0.241E-03 0.608751 0.162E-02 0.017781 0.401E-04 779.9862
145 -229.393895 0.240E-03 0.608662 0.161E-02 0.017781 0.399E-04 782.1637
147 -229.393871 0.237E-03 0.608532 0.159E-02 0.017776 0.395E-04 787.2879
148 -229.393894 0.237E-03 0.608665 0.159E-02 0.017780 0.394E-04 789.4804
149 -229.393881 0.236E-03 0.608607 0.158E-02 0.017777 0.393E-04 793.1215
151 -229.393868 0.232E-03 0.608579 0.155E-02 0.017774 0.388E-04 796.9792
152 -229.393885 0.231E-03 0.608746 0.155E-02 0.017776 0.386E-04 800.4185
153 -229.393892 0.229E-03 0.608901 0.154E-02 0.017774 0.384E-04 805.0900
154 -229.393894 0.228E-03 0.608911 0.153E-02 0.017775 0.381E-04 808.2258
155 -229.393900 0.227E-03 0.608912 0.152E-02 0.017777 0.379E-04 813.2394
156 -229.393888 0.225E-03 0.608835 0.151E-02 0.017775 0.377E-04 814.4690
157 -229.393872 0.225E-03 0.608723 0.151E-02 0.017773 0.376E-04 816.7600
158 -229.393911 0.227E-03 0.609015 0.153E-02 0.017778 0.377E-04 819.1058
159 -229.393896 0.223E-03 0.608881 0.149E-02 0.017776 0.370E-04 821.6051
160 -229.393874 0.222E-03 0.608783 0.149E-02 0.017772 0.371E-04 825.3027
162 -229.393891 0.220E-03 0.608953 0.148E-02 0.017774 0.367E-04 827.0654
163 -229.393891 0.219E-03 0.608993 0.147E-02 0.017772 0.364E-04 830.9676
165 -229.393865 0.217E-03 0.608825 0.146E-02 0.017768 0.362E-04 834.3434
167 -229.393815 0.218E-03 0.608514 0.145E-02 0.017760 0.362E-04 836.4847
168 -229.393817 0.216E-03 0.608555 0.145E-02 0.017759 0.360E-04 838.9692
169 -229.393820 0.215E-03 0.608654 0.144E-02 0.017759 0.358E-04 843.3230
170 -229.393817 0.214E-03 0.608619 0.143E-02 0.017759 0.356E-04 848.3692
172 -229.393830 0.213E-03 0.608723 0.142E-02 0.017761 0.354E-04 853.3239
174 -229.393876 0.215E-03 0.608986 0.142E-02 0.017769 0.359E-04 856.7112
175 -229.393875 0.214E-03 0.609002 0.142E-02 0.017769 0.357E-04 860.5976
176 -229.393884 0.213E-03 0.609048 0.141E-02 0.017770 0.355E-04 862.9591
177 -229.393869 0.212E-03 0.608953 0.140E-02 0.017768 0.354E-04 864.9716
179 -229.393922 0.214E-03 0.609219 0.141E-02 0.017778 0.360E-04 866.9524
181 -229.393877 0.211E-03 0.608884 0.139E-02 0.017773 0.353E-04 870.9738
182 -229.393865 0.210E-03 0.608819 0.139E-02 0.017770 0.352E-04 874.7154
184 -229.393866 0.208E-03 0.608790 0.137E-02 0.017772 0.349E-04 876.0638
186 -229.393889 0.209E-03 0.608913 0.138E-02 0.017776 0.349E-04 879.7079
188 -229.393919 0.209E-03 0.609051 0.138E-02 0.017782 0.351E-04 882.6545
189 -229.393918 0.208E-03 0.609042 0.137E-02 0.017782 0.349E-04 884.7994
190 -229.393880 0.211E-03 0.608769 0.138E-02 0.017776 0.354E-04 888.6468
191 -229.393877 0.210E-03 0.608745 0.138E-02 0.017776 0.352E-04 890.2803
192 -229.393865 0.209E-03 0.608663 0.137E-02 0.017774 0.351E-04 892.9740
193 -229.393889 0.209E-03 0.608805 0.137E-02 0.017778 0.351E-04 894.8225
194 -229.393872 0.209E-03 0.608693 0.137E-02 0.017775 0.350E-04 898.4582
195 -229.393871 0.208E-03 0.608699 0.136E-02 0.017775 0.349E-04 899.9409
196 -229.393852 0.208E-03 0.608555 0.136E-02 0.017773 0.348E-04 900.9985
197 -229.393846 0.207E-03 0.608542 0.136E-02 0.017771 0.346E-04 903.9223
198 -229.393827 0.207E-03 0.608383 0.136E-02 0.017769 0.345E-04 906.8512
201 -229.393773 0.203E-03 0.607967 0.133E-02 0.017761 0.339E-04 909.0552
202 -229.393763 0.202E-03 0.607885 0.132E-02 0.017761 0.338E-04 911.2464
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.776051050538869E-002
-------
.. >>>>> [ RES MEM : 8.982277 GB ] [ VIRT MEM : 21.366428 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1498.453367 s ] [ CPU TIME: 188427.782113 s ] <<<<< ..
* Number of generators 655360
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.573360 GB ] [ VIRT MEM : 14.039463 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1498.946641 s ] [ CPU TIME: 188449.065144 s ] <<<<< ..
* Number of selectors 655360
* pt2_n_tasks_max 66
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8668247467557043
Summary at N_det = 655360
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.29228661
# PT2 -0.10147642 0.00020215
# rPT2 -0.09970560 0.00019862
#
# E+PT2 -229.39376304 0.00020215
# E+rPT2 -229.39199221 0.00019862
# ============ =============================
N_det = 655360
N_states = 1
* State 1
< S^2 > = 4.669984326539702E-003
E = -229.292286613254
Variance = 0.607885208272733 +/- 1.324754228508001E-003
PT norm = 0.133268565331021 +/- 1.267093092022281E-004
PT2 = -0.101476422874605 +/- 2.021508294236425E-004
rPT2 = -9.970560050931357E-002 +/- 1.986231803425548E-004
E+PT2 = -229.393763036129 +/- 2.021508294236425E-004
E+rPT2 = -229.391992213764 +/- 1.986231803425548E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229763207
Ven = -858.089113964812
Vee = 238.609108823682
Vecp = 0.000000000000000E+000
T = 229.079488764669
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1091 -229.40800350
-0.1206 -229.41332166
-0.1410 -229.41002331
-0.1727 -229.41039309
-0.2165 -229.40989756
-0.2667 -229.40952652
-0.3199 -229.40896832
=========== ===================
* Number of unique alpha determinants 97260
* Number of unique beta determinants 97240
* Saved determinants 1310720
.. >>>>> [ RES MEM : 2.702080 GB ] [ VIRT MEM : 14.249588 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1515.970866 s ] [ CPU TIME: 189716.122573 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) 2.346592385321856
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -229.2922866133 0.004670 0.210E-02
1 -229.3019660243 0.005213 0.910E-04
2 -229.3021433855 0.005163 0.791E-05
3 -229.3021671715 0.005200 0.133E-05
4 -229.3021707754 0.005196 0.174E-06
5 -229.3021712682 0.005192 0.246E-07
6 -229.3021713358 0.005193 0.333E-08
7 -229.3021713452 0.005193 0.435E-09
8 -229.3021713465 0.005193 0.570E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.172665 GB ] [ VIRT MEM : 16.234329 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1584.884616 s ] [ CPU TIME: 198451.505824 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.961693 GB ] [ VIRT MEM : 14.515568 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1585.013407 s ] [ CPU TIME: 198467.989695 s ] <<<<< ..
* Energy of state 1 -229.3021713464971
* S^2 of state 1 0.5192763961057133E-02
* Saved determinants 1310720
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.942181 GB ] [ VIRT MEM : 14.511890 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1592.774844 s ] [ CPU TIME: 198600.521045 s ] <<<<< ..
* Number of generators 1310720
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.640560 GB ] [ VIRT MEM : 14.171692 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1593.387215 s ] [ CPU TIME: 198672.269638 s ] <<<<< ..
* Number of selectors 1310720
* pt2_n_tasks_max 132
* PT2 Energy denominator -229.3021713464971
.. >>>>> [ RES MEM : 2.842510 GB ] [ VIRT MEM : 14.399292 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1593.750205 s ] [ CPU TIME: 198718.732523 s ] <<<<< ..
* Number of generators 1310720
* Number of comb teeth 100
.. >>>>> [ RES MEM : 2.852299 GB ] [ VIRT MEM : 14.410038 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1593.772046 s ] [ CPU TIME: 198721.528417 s ] <<<<< ..
* Number of selectors 1310720
* pt2_n_tasks_max 132
* Number of tasks 1528269
* Number of fragmented tasks 15959
* Number of threads for PT2 128
* Memory (Gb) 25.15940161943436
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -229.396030 0.214E-02 0.576523 0.142E-01 0.015956 0.367E-03 416.8260
4 -229.396305 0.147E-02 0.577997 0.971E-02 0.016012 0.253E-03 517.0475
5 -229.396039 0.116E-02 0.578323 0.742E-02 0.015911 0.222E-03 604.1177
6 -229.396452 0.104E-02 0.581162 0.676E-02 0.015966 0.190E-03 700.4671
7 -229.395471 0.133E-02 0.573756 0.954E-02 0.015843 0.198E-03 778.4866
8 -229.395607 0.114E-02 0.573806 0.818E-02 0.015887 0.172E-03 869.0070
9 -229.394705 0.137E-02 0.567164 0.995E-02 0.015764 0.198E-03 948.0345
10 -229.393983 0.143E-02 0.561861 0.105E-01 0.015669 0.201E-03 963.1258
11 -229.394127 0.129E-02 0.562824 0.938E-02 0.015695 0.184E-03 987.6063
12 -229.394017 0.118E-02 0.562189 0.856E-02 0.015680 0.168E-03 1052.0659
13 -229.394020 0.109E-02 0.562624 0.787E-02 0.015666 0.155E-03 1074.0332
14 -229.393984 0.100E-02 0.561655 0.734E-02 0.015681 0.144E-03 1135.1779
15 -229.393759 0.957E-03 0.560696 0.691E-02 0.015631 0.141E-03 1178.6602
16 -229.393588 0.911E-03 0.559138 0.665E-02 0.015615 0.133E-03 1184.5361
17 -229.393358 0.885E-03 0.557155 0.648E-02 0.015592 0.128E-03 1213.3748
18 -229.393343 0.833E-03 0.557774 0.614E-02 0.015574 0.122E-03 1250.7067
19 -229.393521 0.813E-03 0.559516 0.613E-02 0.015591 0.117E-03 1312.7988
20 -229.393411 0.779E-03 0.558498 0.590E-02 0.015581 0.112E-03 1377.9052
21 -229.393310 0.747E-03 0.558374 0.561E-02 0.015552 0.110E-03 1388.7353
22 -229.393281 0.720E-03 0.557993 0.538E-02 0.015552 0.107E-03 1420.4936
23 -229.393154 0.699E-03 0.557192 0.520E-02 0.015532 0.104E-03 1445.0839
24 -229.393000 0.687E-03 0.556132 0.509E-02 0.015511 0.102E-03 1485.1614
25 -229.393089 0.655E-03 0.556460 0.486E-02 0.015532 0.975E-04 1503.1219
26 -229.393217 0.642E-03 0.557203 0.473E-02 0.015553 0.960E-04 1518.7427
27 -229.393349 0.632E-03 0.557877 0.460E-02 0.015578 0.956E-04 1575.3525
28 -229.393341 0.609E-03 0.558070 0.443E-02 0.015569 0.926E-04 1630.1177
29 -229.393474 0.602E-03 0.559555 0.453E-02 0.015576 0.896E-04 1684.2812
30 -229.393535 0.585E-03 0.559915 0.439E-02 0.015587 0.872E-04 1739.6379
31 -229.393561 0.554E-03 0.560086 0.414E-02 0.015590 0.836E-04 1755.7107
32 -229.393507 0.539E-03 0.559883 0.401E-02 0.015578 0.818E-04 1798.7064
33 -229.393594 0.530E-03 0.560646 0.396E-02 0.015586 0.797E-04 1821.8037
34 -229.393713 0.513E-03 0.561147 0.380E-02 0.015612 0.790E-04 1876.4120
35 -229.393813 0.508E-03 0.561824 0.375E-02 0.015627 0.782E-04 1892.5991
36 -229.393864 0.497E-03 0.562101 0.367E-02 0.015635 0.765E-04 1912.3117
37 -229.393824 0.485E-03 0.561675 0.359E-02 0.015634 0.744E-04 1926.8581
38 -229.393816 0.472E-03 0.561510 0.350E-02 0.015635 0.724E-04 1941.4591
39 -229.393866 0.469E-03 0.561803 0.345E-02 0.015643 0.722E-04 1963.5679
40 -229.393923 0.461E-03 0.562323 0.340E-02 0.015649 0.706E-04 1985.3090
41 -229.394056 0.469E-03 0.563455 0.351E-02 0.015664 0.705E-04 2033.9211
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259 -229.394335 0.189E-03 0.565940 0.127E-02 0.015692 0.310E-04 4191.6811
260 -229.394357 0.189E-03 0.566052 0.127E-02 0.015697 0.312E-04 4202.7069
262 -229.394331 0.189E-03 0.565898 0.126E-02 0.015692 0.311E-04 4205.8235
263 -229.394310 0.189E-03 0.565754 0.127E-02 0.015689 0.312E-04 4216.7826
264 -229.394308 0.189E-03 0.565734 0.126E-02 0.015689 0.310E-04 4228.4271
265 -229.394307 0.188E-03 0.565717 0.126E-02 0.015689 0.309E-04 4230.9209
266 -229.394310 0.187E-03 0.565734 0.125E-02 0.015690 0.308E-04 4242.9355
267 -229.394306 0.186E-03 0.565685 0.125E-02 0.015690 0.307E-04 4249.9954
268 -229.394301 0.186E-03 0.565635 0.124E-02 0.015689 0.306E-04 4254.7460
269 -229.394299 0.185E-03 0.565651 0.124E-02 0.015688 0.305E-04 4258.3782
270 -229.394298 0.184E-03 0.565637 0.123E-02 0.015688 0.304E-04 4266.8837
271 -229.394291 0.184E-03 0.565566 0.123E-02 0.015688 0.302E-04 4276.6520
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.568757033737520E-002
-------
.. >>>>> [ RES MEM : 3.133598 GB ] [ VIRT MEM : 14.700340 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5880.615039 s ] [ CPU TIME: 745152.325128 s ] <<<<< ..
* Number of generators 1310720
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.084747 GB ] [ VIRT MEM : 14.646622 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5880.681258 s ] [ CPU TIME: 745160.803581 s ] <<<<< ..
* Number of selectors 1310720
* pt2_n_tasks_max 132
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8789991776632934
Summary at N_det = 1310720
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.30217135
# PT2 -0.09211966 0.00018350
# rPT2 -0.09069685 0.00018067
#
# E+PT2 -229.39429101 0.00018350
# E+rPT2 -229.39286819 0.00018067
# ============ =============================
N_det = 1310720
N_states = 1
* State 1
< S^2 > = 5.192763961057133E-003
E = -229.302171346497
Variance = 0.565566038562922 +/- 1.228211307266611E-003
PT norm = 0.125250031286923 +/- 1.205201141638831E-004
PT2 = -9.211965929048116E-002 +/- 1.835008455737573E-004
rPT2 = -9.069684613732380E-002 +/- 1.806666251835738E-004
E+PT2 = -229.394291005788 +/- 1.835008455737573E-004
E+rPT2 = -229.392868192634 +/- 1.806666251835738E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229763207
Ven = -858.095142898483
Vee = 238.584342946524
Vecp = 0.000000000000000E+000
T = 229.100398842255
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0997 -229.40168723
-0.1091 -229.40474792
-0.1206 -229.40932700
-0.1410 -229.40878704
-0.1727 -229.40961739
-0.2165 -229.40948274
-0.2667 -229.40927767
=========== ===================
* Number of unique alpha determinants 155992
* Number of unique beta determinants 155997
* Saved determinants 2621440
.. >>>>> [ RES MEM : 2.887894 GB ] [ VIRT MEM : 14.768143 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5919.370645 s ] [ CPU TIME: 748172.367514 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) 4.490836523473263
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -229.3021713465 0.005193 0.196E-02
1 -229.3116276161 0.005470 0.202E-03
2 -229.3118258346 0.005408 0.100E-04
3 -229.3118549160 0.005406 0.132E-05
4 -229.3118588507 0.005399 0.208E-06
5 -229.3118594591 0.005393 0.335E-07
6 -229.3118595526 0.005393 0.513E-08
7 -229.3118595675 0.005393 0.776E-09
8 -229.3118595698 0.005393 0.107E-09
9 -229.3118595701 0.005393 0.148E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 5.700565 GB ] [ VIRT MEM : 18.495453 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6107.726539 s ] [ CPU TIME: 771854.490933 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.083332 GB ] [ VIRT MEM : 14.972000 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6107.982840 s ] [ CPU TIME: 771873.001397 s ] <<<<< ..
* Energy of state 1 -229.3118595700922
* S^2 of state 1 0.5392628805997772E-02
* Saved determinants 2621440
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.852695 GB ] [ VIRT MEM : 14.735630 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6124.421891 s ] [ CPU TIME: 772089.214746 s ] <<<<< ..
* Number of generators 2621435
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.962723 GB ] [ VIRT MEM : 14.841736 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6125.316211 s ] [ CPU TIME: 772189.177014 s ] <<<<< ..
* Number of selectors 2621435
* pt2_n_tasks_max 263
* PT2 Energy denominator -229.3118595700922
.. >>>>> [ RES MEM : 3.352173 GB ] [ VIRT MEM : 15.259548 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6126.005799 s ] [ CPU TIME: 772277.445631 s ] <<<<< ..
* Number of generators 2621435
* Number of comb teeth 100
.. >>>>> [ RES MEM : 3.371487 GB ] [ VIRT MEM : 15.281036 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6126.042516 s ] [ CPU TIME: 772282.145275 s ] <<<<< ..
* Number of selectors 2621435
* pt2_n_tasks_max 263
* Number of tasks 2982933
* Number of fragmented tasks 16377
* Number of threads for PT2 128
* Memory (Gb) 32.34714178908617
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -229.398181 0.289E-02 0.550472 0.162E-01 0.014124 0.489E-03 1261.9205
4 -229.396588 0.261E-02 0.537025 0.183E-01 0.013944 0.386E-03 1562.6646
5 -229.394817 0.273E-02 0.523453 0.200E-01 0.013707 0.386E-03 1845.0191
6 -229.395744 0.241E-02 0.528248 0.169E-01 0.013882 0.362E-03 2128.9853
7 -229.395833 0.202E-02 0.529050 0.142E-01 0.013891 0.301E-03 2351.3479
8 -229.396429 0.184E-02 0.533712 0.131E-01 0.013963 0.269E-03 2622.6089
9 -229.397325 0.185E-02 0.538820 0.127E-01 0.014123 0.285E-03 2862.1293
10 -229.396782 0.173E-02 0.535685 0.117E-01 0.014031 0.269E-03 2911.7645
11 -229.396949 0.157E-02 0.535112 0.106E-01 0.014101 0.253E-03 2984.7130
12 -229.397205 0.146E-02 0.537320 0.989E-02 0.014128 0.233E-03 3183.4773
13 -229.397278 0.134E-02 0.538475 0.916E-02 0.014126 0.214E-03 3245.3328
14 -229.397152 0.125E-02 0.538728 0.847E-02 0.014083 0.203E-03 3418.6057
15 -229.397407 0.118E-02 0.540695 0.805E-02 0.014115 0.191E-03 3549.6538
16 -229.397570 0.112E-02 0.541558 0.757E-02 0.014146 0.181E-03 3565.6396
17 -229.397651 0.106E-02 0.542308 0.722E-02 0.014157 0.171E-03 3611.3692
18 -229.397339 0.105E-02 0.539712 0.729E-02 0.014121 0.166E-03 3740.5460
19 -229.397234 0.995E-03 0.538765 0.696E-02 0.014109 0.157E-03 3927.0653
20 -229.397071 0.967E-03 0.538015 0.670E-02 0.014073 0.155E-03 4109.1674
21 -229.397005 0.922E-03 0.537218 0.642E-02 0.014071 0.147E-03 4137.1665
22 -229.396802 0.902E-03 0.535445 0.638E-02 0.014049 0.142E-03 4191.9407
23 -229.396669 0.873E-03 0.534265 0.620E-02 0.014036 0.137E-03 4233.8375
24 -229.396671 0.835E-03 0.534409 0.594E-02 0.014032 0.131E-03 4330.6131
25 -229.396659 0.801E-03 0.533880 0.572E-02 0.014041 0.126E-03 4392.0693
26 -229.396344 0.832E-03 0.531945 0.583E-02 0.013988 0.132E-03 4432.2201
27 -229.396309 0.801E-03 0.531476 0.562E-02 0.013988 0.127E-03 4608.3601
28 -229.396328 0.772E-03 0.531569 0.542E-02 0.013992 0.123E-03 4761.3248
29 -229.396368 0.746E-03 0.531931 0.522E-02 0.013995 0.119E-03 4906.4838
30 -229.396499 0.732E-03 0.532766 0.511E-02 0.014016 0.117E-03 5056.3621
31 -229.396302 0.735E-03 0.531803 0.503E-02 0.013978 0.120E-03 5103.5264
32 -229.396376 0.716E-03 0.532311 0.490E-02 0.013989 0.117E-03 5239.1859
33 -229.396427 0.691E-03 0.532289 0.473E-02 0.014005 0.114E-03 5302.4361
34 -229.396285 0.686E-03 0.531260 0.471E-02 0.013986 0.112E-03 5457.0526
35 -229.396341 0.662E-03 0.531691 0.453E-02 0.013993 0.108E-03 5506.3020
36 -229.396140 0.674E-03 0.530237 0.464E-02 0.013965 0.109E-03 5585.7962
37 -229.396141 0.656E-03 0.530030 0.451E-02 0.013970 0.106E-03 5632.0274
38 -229.396205 0.642E-03 0.530675 0.444E-02 0.013975 0.104E-03 5661.8796
39 -229.396193 0.625E-03 0.530584 0.433E-02 0.013972 0.101E-03 5711.1751
40 -229.396417 0.650E-03 0.532030 0.446E-02 0.014008 0.105E-03 5769.1779
41 -229.396337 0.639E-03 0.531182 0.443E-02 0.014004 0.102E-03 5883.4079
42 -229.396227 0.632E-03 0.530390 0.442E-02 0.013988 0.998E-04 6004.8350
43 -229.396255 0.618E-03 0.530894 0.434E-02 0.013984 0.975E-04 6135.7419
44 -229.396180 0.608E-03 0.530498 0.426E-02 0.013970 0.964E-04 6172.2515
45 -229.396142 0.591E-03 0.529984 0.418E-02 0.013971 0.938E-04 6234.4566
46 -229.396169 0.579E-03 0.530454 0.412E-02 0.013968 0.917E-04 6264.1879
47 -229.396372 0.603E-03 0.531638 0.420E-02 0.014004 0.969E-04 6380.2482
48 -229.396410 0.592E-03 0.531842 0.412E-02 0.014011 0.951E-04 6434.0711
49 -229.396352 0.582E-03 0.531468 0.405E-02 0.014003 0.934E-04 6470.3638
50 -229.396266 0.577E-03 0.530928 0.400E-02 0.013989 0.928E-04 6526.1891
51 -229.396203 0.569E-03 0.530425 0.396E-02 0.013981 0.913E-04 6568.7707
52 -229.396285 0.564E-03 0.531272 0.397E-02 0.013987 0.897E-04 6609.7470
53 -229.396191 0.561E-03 0.530887 0.391E-02 0.013967 0.902E-04 6643.3555
54 -229.396247 0.553E-03 0.531200 0.385E-02 0.013977 0.891E-04 6695.0829
55 -229.396393 0.582E-03 0.531651 0.392E-02 0.014013 0.970E-04 6740.3386
56 -229.396376 0.572E-03 0.531594 0.385E-02 0.014008 0.953E-04 6764.6178
57 -229.396347 0.562E-03 0.531446 0.378E-02 0.014002 0.938E-04 6775.9310
58 -229.396170 0.580E-03 0.530244 0.391E-02 0.013975 0.960E-04 6828.6773
59 -229.396188 0.571E-03 0.530145 0.384E-02 0.013984 0.947E-04 6848.4466
60 -229.396161 0.562E-03 0.530096 0.378E-02 0.013977 0.933E-04 6878.2356
61 -229.396164 0.552E-03 0.530189 0.372E-02 0.013975 0.918E-04 6923.0448
62 -229.396189 0.540E-03 0.530498 0.364E-02 0.013976 0.896E-04 6960.2146
63 -229.396281 0.539E-03 0.531155 0.364E-02 0.013989 0.892E-04 7034.9861
64 -229.396171 0.542E-03 0.530577 0.363E-02 0.013969 0.903E-04 7055.2108
65 -229.396099 0.538E-03 0.530270 0.358E-02 0.013953 0.902E-04 7084.6891
66 -229.396218 0.543E-03 0.531024 0.361E-02 0.013972 0.908E-04 7093.8386
67 -229.396296 0.541E-03 0.531597 0.360E-02 0.013983 0.901E-04 7131.7563
68 -229.396280 0.533E-03 0.531429 0.355E-02 0.013982 0.888E-04 7174.8760
69 -229.396348 0.530E-03 0.531968 0.354E-02 0.013991 0.880E-04 7223.9998
70 -229.396372 0.523E-03 0.532120 0.349E-02 0.013995 0.868E-04 7247.8363
71 -229.396256 0.528E-03 0.531304 0.354E-02 0.013978 0.872E-04 7297.0283
72 -229.396228 0.518E-03 0.531056 0.346E-02 0.013975 0.857E-04 7314.5148
73 -229.396303 0.517E-03 0.531524 0.345E-02 0.013987 0.853E-04 7344.3554
74 -229.396210 0.518E-03 0.530853 0.347E-02 0.013974 0.852E-04 7404.9058
75 -229.396182 0.512E-03 0.530729 0.342E-02 0.013969 0.842E-04 7432.0524
76 -229.396196 0.505E-03 0.530851 0.338E-02 0.013970 0.831E-04 7466.9736
77 -229.396360 0.525E-03 0.531847 0.348E-02 0.013998 0.867E-04 7517.7517
78 -229.396362 0.518E-03 0.531911 0.344E-02 0.013997 0.856E-04 7560.6886
79 -229.396348 0.514E-03 0.531578 0.340E-02 0.014001 0.850E-04 7582.5179
80 -229.396360 0.508E-03 0.531538 0.335E-02 0.014006 0.841E-04 7624.9352
81 -229.396294 0.506E-03 0.531134 0.334E-02 0.013994 0.838E-04 7644.9576
82 -229.396310 0.500E-03 0.531310 0.330E-02 0.013995 0.828E-04 7681.7893
83 -229.396348 0.495E-03 0.531596 0.327E-02 0.014000 0.819E-04 7687.0736
84 -229.396325 0.490E-03 0.531398 0.324E-02 0.013997 0.810E-04 7728.3602
85 -229.396326 0.484E-03 0.531444 0.320E-02 0.013997 0.800E-04 7752.4922
86 -229.396357 0.480E-03 0.531713 0.318E-02 0.014001 0.792E-04 7796.2016
87 -229.396278 0.472E-03 0.531174 0.313E-02 0.013990 0.779E-04 7828.5912
88 -229.396273 0.467E-03 0.531201 0.309E-02 0.013987 0.770E-04 7833.9022
89 -229.396338 0.466E-03 0.531725 0.310E-02 0.013995 0.766E-04 7860.1376
90 -229.396311 0.462E-03 0.531419 0.308E-02 0.013994 0.758E-04 7871.6349
91 -229.396283 0.457E-03 0.531292 0.305E-02 0.013988 0.751E-04 7912.7783
92 -229.396247 0.454E-03 0.531077 0.303E-02 0.013982 0.746E-04 7941.5016
93 -229.396328 0.456E-03 0.531643 0.305E-02 0.013994 0.747E-04 7973.7659
94 -229.396288 0.453E-03 0.531378 0.303E-02 0.013988 0.742E-04 7985.9762
95 -229.396279 0.448E-03 0.531298 0.300E-02 0.013987 0.734E-04 7999.7742
96 -229.396304 0.444E-03 0.531480 0.295E-02 0.013990 0.731E-04 8028.6100
97 -229.396257 0.442E-03 0.531206 0.293E-02 0.013982 0.728E-04 8065.4787
98 -229.396333 0.444E-03 0.531868 0.298E-02 0.013990 0.726E-04 8085.8618
100 -229.396403 0.444E-03 0.532351 0.297E-02 0.014000 0.726E-04 8111.3767
101 -229.396359 0.442E-03 0.532080 0.296E-02 0.013993 0.722E-04 8124.1056
103 -229.396325 0.432E-03 0.531731 0.286E-02 0.013990 0.713E-04 8160.7563
104 -229.396286 0.430E-03 0.531560 0.284E-02 0.013982 0.710E-04 8201.9086
105 -229.396267 0.426E-03 0.531393 0.282E-02 0.013980 0.704E-04 8238.1680
106 -229.396248 0.422E-03 0.531337 0.279E-02 0.013975 0.698E-04 8242.1637
107 -229.396207 0.420E-03 0.531046 0.278E-02 0.013969 0.694E-04 8261.3510
108 -229.396175 0.418E-03 0.530854 0.276E-02 0.013964 0.690E-04 8263.8298
109 -229.396167 0.414E-03 0.530821 0.274E-02 0.013962 0.684E-04 8287.7806
110 -229.396167 0.410E-03 0.530806 0.271E-02 0.013962 0.678E-04 8307.0164
111 -229.396228 0.411E-03 0.531249 0.272E-02 0.013971 0.677E-04 8342.5149
112 -229.396242 0.408E-03 0.531358 0.270E-02 0.013973 0.671E-04 8355.2016
113 -229.396217 0.405E-03 0.531157 0.268E-02 0.013970 0.666E-04 8391.1102
114 -229.396252 0.403E-03 0.531266 0.266E-02 0.013978 0.666E-04 8426.3066
115 -229.396198 0.403E-03 0.530835 0.267E-02 0.013972 0.663E-04 8450.3298
116 -229.396293 0.411E-03 0.531350 0.270E-02 0.013990 0.682E-04 8452.7015
117 -229.396326 0.409E-03 0.531600 0.269E-02 0.013994 0.678E-04 8463.3091
118 -229.396299 0.406E-03 0.531401 0.267E-02 0.013991 0.673E-04 8483.6817
119 -229.396303 0.403E-03 0.531484 0.265E-02 0.013989 0.667E-04 8500.7619
120 -229.396282 0.400E-03 0.531330 0.263E-02 0.013987 0.662E-04 8539.6222
121 -229.396273 0.397E-03 0.531273 0.261E-02 0.013985 0.657E-04 8543.1746
122 -229.396267 0.393E-03 0.531243 0.259E-02 0.013984 0.652E-04 8576.6769
123 -229.396250 0.391E-03 0.531132 0.257E-02 0.013981 0.647E-04 8614.5033
124 -229.396192 0.386E-03 0.530621 0.256E-02 0.013975 0.638E-04 8652.3903
125 -229.396172 0.384E-03 0.530497 0.254E-02 0.013972 0.633E-04 8690.6707
126 -229.396188 0.381E-03 0.530583 0.252E-02 0.013975 0.629E-04 8731.2197
127 -229.396193 0.378E-03 0.530610 0.250E-02 0.013976 0.624E-04 8734.2694
128 -229.396152 0.377E-03 0.530352 0.249E-02 0.013969 0.623E-04 8770.6877
129 -229.396168 0.375E-03 0.530493 0.248E-02 0.013970 0.618E-04 8780.7151
131 -229.396238 0.374E-03 0.531094 0.249E-02 0.013978 0.614E-04 8811.8858
132 -229.396217 0.372E-03 0.530972 0.248E-02 0.013974 0.611E-04 8820.8211
133 -229.396218 0.369E-03 0.530976 0.246E-02 0.013975 0.606E-04 8834.2819
134 -229.396204 0.367E-03 0.530859 0.244E-02 0.013973 0.602E-04 8859.7109
135 -229.396162 0.367E-03 0.530562 0.244E-02 0.013967 0.601E-04 8874.4531
136 -229.396176 0.361E-03 0.530693 0.241E-02 0.013968 0.590E-04 8904.1216
137 -229.396151 0.359E-03 0.530516 0.240E-02 0.013964 0.587E-04 8940.1276
138 -229.396150 0.357E-03 0.530452 0.238E-02 0.013966 0.583E-04 8974.2579
139 -229.396115 0.356E-03 0.530182 0.238E-02 0.013961 0.581E-04 8986.6981
141 -229.396137 0.352E-03 0.530352 0.236E-02 0.013964 0.574E-04 9012.2893
142 -229.396122 0.350E-03 0.530217 0.235E-02 0.013962 0.570E-04 9041.1734
143 -229.396106 0.348E-03 0.530198 0.233E-02 0.013958 0.568E-04 9076.1602
144 -229.396131 0.346E-03 0.530289 0.232E-02 0.013963 0.567E-04 9098.7462
145 -229.396204 0.352E-03 0.530781 0.235E-02 0.013975 0.574E-04 9107.9487
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359 -229.396092 0.207E-03 0.529735 0.136E-02 0.013965 0.336E-04 12555.9101
360 -229.396093 0.206E-03 0.529743 0.136E-02 0.013966 0.335E-04 12576.0521
361 -229.396108 0.206E-03 0.529846 0.136E-02 0.013968 0.335E-04 12594.2558
362 -229.396113 0.206E-03 0.529893 0.136E-02 0.013968 0.334E-04 12604.6796
363 -229.396117 0.205E-03 0.529924 0.135E-02 0.013969 0.334E-04 12617.3002
364 -229.396128 0.205E-03 0.529993 0.135E-02 0.013971 0.333E-04 12638.7137
366 -229.396140 0.202E-03 0.530046 0.132E-02 0.013973 0.329E-04 12639.9311
367 -229.396144 0.201E-03 0.530078 0.132E-02 0.013973 0.328E-04 12651.3175
368 -229.396137 0.201E-03 0.530041 0.131E-02 0.013972 0.327E-04 12663.7118
369 -229.396155 0.201E-03 0.530185 0.132E-02 0.013974 0.327E-04 12676.8016
370 -229.396169 0.201E-03 0.530258 0.132E-02 0.013977 0.327E-04 12680.6939
371 -229.396183 0.201E-03 0.530347 0.132E-02 0.013979 0.327E-04 12701.7094
372 -229.396168 0.201E-03 0.530260 0.132E-02 0.013977 0.327E-04 12722.2196
373 -229.396156 0.201E-03 0.530193 0.131E-02 0.013975 0.327E-04 12729.6436
374 -229.396162 0.200E-03 0.530222 0.131E-02 0.013976 0.327E-04 12751.3938
375 -229.396154 0.200E-03 0.530176 0.131E-02 0.013974 0.326E-04 12760.9822
377 -229.396150 0.200E-03 0.530160 0.131E-02 0.013973 0.325E-04 12766.8054
378 -229.396159 0.199E-03 0.530251 0.131E-02 0.013975 0.325E-04 12788.6749
379 -229.396150 0.199E-03 0.530196 0.131E-02 0.013973 0.324E-04 12803.7108
380 -229.396156 0.199E-03 0.530206 0.130E-02 0.013974 0.324E-04 12826.3044
381 -229.396150 0.198E-03 0.530178 0.130E-02 0.013973 0.323E-04 12833.0991
382 -229.396151 0.198E-03 0.530196 0.130E-02 0.013973 0.322E-04 12851.1986
383 -229.396138 0.197E-03 0.530113 0.130E-02 0.013971 0.322E-04 12859.3879
384 -229.396145 0.197E-03 0.530153 0.129E-02 0.013972 0.321E-04 12877.5224
385 -229.396140 0.197E-03 0.530121 0.129E-02 0.013971 0.321E-04 12889.5013
386 -229.396127 0.197E-03 0.530031 0.129E-02 0.013969 0.320E-04 12906.1112
387 -229.396125 0.195E-03 0.530028 0.127E-02 0.013969 0.318E-04 12927.5711
388 -229.396136 0.195E-03 0.530094 0.127E-02 0.013971 0.318E-04 12944.8246
389 -229.396125 0.194E-03 0.530040 0.127E-02 0.013969 0.317E-04 12951.6853
390 -229.396123 0.194E-03 0.530040 0.127E-02 0.013968 0.317E-04 12959.0956
391 -229.396116 0.194E-03 0.530017 0.126E-02 0.013967 0.316E-04 12963.3197
392 -229.396101 0.194E-03 0.529911 0.127E-02 0.013964 0.316E-04 12975.7837
393 -229.396095 0.193E-03 0.529871 0.126E-02 0.013963 0.316E-04 12988.1842
394 -229.396094 0.193E-03 0.529864 0.126E-02 0.013963 0.315E-04 13007.3885
395 -229.396083 0.193E-03 0.529803 0.126E-02 0.013961 0.315E-04 13024.8489
396 -229.396097 0.193E-03 0.529888 0.126E-02 0.013964 0.315E-04 13026.7617
397 -229.396101 0.192E-03 0.529901 0.126E-02 0.013964 0.314E-04 13035.0071
398 -229.396109 0.192E-03 0.529938 0.125E-02 0.013966 0.314E-04 13050.5367
399 -229.396104 0.192E-03 0.529896 0.125E-02 0.013965 0.313E-04 13060.9992
400 -229.396100 0.191E-03 0.529873 0.125E-02 0.013965 0.313E-04 13063.2207
401 -229.396113 0.191E-03 0.529948 0.125E-02 0.013967 0.312E-04 13074.6352
402 -229.396112 0.191E-03 0.529941 0.124E-02 0.013967 0.312E-04 13090.7733
403 -229.396119 0.190E-03 0.529989 0.124E-02 0.013968 0.311E-04 13113.9270
404 -229.396117 0.190E-03 0.529988 0.124E-02 0.013967 0.310E-04 13123.6519
405 -229.396113 0.189E-03 0.529959 0.124E-02 0.013967 0.310E-04 13135.7363
406 -229.396106 0.189E-03 0.529927 0.123E-02 0.013965 0.309E-04 13160.3967
407 -229.396100 0.189E-03 0.529886 0.123E-02 0.013964 0.309E-04 13162.2978
408 -229.396113 0.189E-03 0.529972 0.123E-02 0.013966 0.308E-04 13164.2642
409 -229.396123 0.188E-03 0.530021 0.123E-02 0.013968 0.308E-04 13173.4905
410 -229.396120 0.188E-03 0.529988 0.123E-02 0.013968 0.307E-04 13188.6233
411 -229.396110 0.188E-03 0.529920 0.122E-02 0.013967 0.307E-04 13200.8616
412 -229.396112 0.187E-03 0.529935 0.122E-02 0.013967 0.306E-04 13213.4704
413 -229.396115 0.187E-03 0.529950 0.122E-02 0.013967 0.305E-04 13217.1533
414 -229.396104 0.187E-03 0.529883 0.122E-02 0.013965 0.305E-04 13226.4097
415 -229.396078 0.184E-03 0.529714 0.119E-02 0.013961 0.301E-04 13231.2485
416 -229.396089 0.183E-03 0.529792 0.119E-02 0.013963 0.300E-04 13239.2101
417 -229.396108 0.184E-03 0.529914 0.120E-02 0.013966 0.301E-04 13244.6852
418 -229.396105 0.183E-03 0.529901 0.119E-02 0.013965 0.300E-04 13264.3461
420 -229.396097 0.183E-03 0.529838 0.119E-02 0.013964 0.300E-04 13281.8866
421 -229.396104 0.183E-03 0.529887 0.119E-02 0.013965 0.300E-04 13303.8663
422 -229.396109 0.183E-03 0.529922 0.119E-02 0.013966 0.299E-04 13322.3596
423 -229.396094 0.183E-03 0.529831 0.119E-02 0.013964 0.299E-04 13338.4768
424 -229.396095 0.182E-03 0.529823 0.119E-02 0.013964 0.299E-04 13349.9962
425 -229.396098 0.182E-03 0.529825 0.119E-02 0.013965 0.298E-04 13351.9581
426 -229.396092 0.182E-03 0.529787 0.118E-02 0.013964 0.298E-04 13362.6916
427 -229.396097 0.181E-03 0.529812 0.118E-02 0.013965 0.297E-04 13369.9748
428 -229.396087 0.181E-03 0.529749 0.118E-02 0.013963 0.297E-04 13379.8936
429 -229.396073 0.181E-03 0.529670 0.118E-02 0.013961 0.297E-04 13387.6747
430 -229.396074 0.181E-03 0.529662 0.118E-02 0.013961 0.296E-04 13404.8612
431 -229.396087 0.181E-03 0.529765 0.118E-02 0.013963 0.296E-04 13412.3240
432 -229.396083 0.181E-03 0.529748 0.118E-02 0.013962 0.295E-04 13434.1838
433 -229.396079 0.180E-03 0.529718 0.117E-02 0.013962 0.295E-04 13439.6328
434 -229.396073 0.180E-03 0.529699 0.117E-02 0.013960 0.295E-04 13441.8604
435 -229.396064 0.180E-03 0.529651 0.117E-02 0.013959 0.294E-04 13449.6586
437 -229.396061 0.179E-03 0.529629 0.116E-02 0.013958 0.293E-04 13461.7825
438 -229.396062 0.179E-03 0.529642 0.116E-02 0.013958 0.292E-04 13468.4519
439 -229.396042 0.178E-03 0.529514 0.116E-02 0.013955 0.292E-04 13482.5685
440 -229.396027 0.179E-03 0.529415 0.116E-02 0.013953 0.293E-04 13501.0374
441 -229.396037 0.178E-03 0.529476 0.116E-02 0.013954 0.292E-04 13511.8607
442 -229.396047 0.178E-03 0.529553 0.116E-02 0.013956 0.292E-04 13538.0969
444 -229.396034 0.178E-03 0.529466 0.116E-02 0.013954 0.291E-04 13542.9854
445 -229.396022 0.178E-03 0.529380 0.116E-02 0.013952 0.291E-04 13550.8105
446 -229.396016 0.178E-03 0.529351 0.115E-02 0.013951 0.291E-04 13562.7318
448 -229.396025 0.177E-03 0.529415 0.115E-02 0.013952 0.290E-04 13563.8335
449 -229.396014 0.177E-03 0.529344 0.115E-02 0.013950 0.290E-04 13569.0770
450 -229.396012 0.177E-03 0.529339 0.115E-02 0.013950 0.289E-04 13576.7564
451 -229.396004 0.177E-03 0.529293 0.115E-02 0.013948 0.289E-04 13579.3375
452 -229.396010 0.176E-03 0.529326 0.115E-02 0.013950 0.289E-04 13601.2229
453 -229.396014 0.176E-03 0.529366 0.114E-02 0.013950 0.288E-04 13612.3069
454 -229.396028 0.176E-03 0.529465 0.115E-02 0.013952 0.288E-04 13626.1887
455 -229.396032 0.176E-03 0.529503 0.114E-02 0.013952 0.287E-04 13641.2210
456 -229.396029 0.175E-03 0.529493 0.114E-02 0.013951 0.287E-04 13655.1435
457 -229.396023 0.175E-03 0.529456 0.114E-02 0.013950 0.286E-04 13660.6885
459 -229.396012 0.175E-03 0.529380 0.114E-02 0.013949 0.285E-04 13674.2172
460 -229.396012 0.174E-03 0.529376 0.113E-02 0.013949 0.285E-04 13679.8558
461 -229.396005 0.174E-03 0.529336 0.113E-02 0.013948 0.284E-04 13685.6768
462 -229.396006 0.174E-03 0.529352 0.113E-02 0.013948 0.284E-04 13701.9378
463 -229.396005 0.173E-03 0.529333 0.113E-02 0.013948 0.283E-04 13712.7602
465 -229.396020 0.173E-03 0.529404 0.113E-02 0.013951 0.284E-04 13714.7155
466 -229.396032 0.173E-03 0.529486 0.113E-02 0.013952 0.284E-04 13722.8948
467 -229.396022 0.171E-03 0.529400 0.111E-02 0.013951 0.280E-04 13736.6773
468 -229.396022 0.171E-03 0.529391 0.111E-02 0.013952 0.279E-04 13744.4059
469 -229.396031 0.171E-03 0.529428 0.111E-02 0.013953 0.279E-04 13746.7072
471 -229.396017 0.170E-03 0.529320 0.111E-02 0.013951 0.279E-04 13748.5829
472 -229.396006 0.170E-03 0.529256 0.111E-02 0.013950 0.279E-04 13759.4407
473 -229.396015 0.170E-03 0.529307 0.111E-02 0.013951 0.278E-04 13775.6827
474 -229.396023 0.170E-03 0.529358 0.111E-02 0.013953 0.278E-04 13788.9944
475 -229.396019 0.170E-03 0.529329 0.110E-02 0.013952 0.278E-04 13801.6486
476 -229.396015 0.169E-03 0.529302 0.110E-02 0.013951 0.277E-04 13809.4014
477 -229.396014 0.169E-03 0.529308 0.110E-02 0.013951 0.277E-04 13815.1809
479 -229.396002 0.169E-03 0.529232 0.110E-02 0.013949 0.276E-04 13828.2581
480 -229.395993 0.169E-03 0.529171 0.110E-02 0.013948 0.276E-04 13834.8971
481 -229.396006 0.169E-03 0.529235 0.110E-02 0.013950 0.276E-04 13849.2653
482 -229.396015 0.169E-03 0.529306 0.110E-02 0.013951 0.276E-04 13861.3636
483 -229.396014 0.168E-03 0.529298 0.109E-02 0.013951 0.275E-04 13872.2805
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.395111334363083E-002
-------
.. >>>>> [ RES MEM : 4.328022 GB ] [ VIRT MEM : 16.072678 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20015.726406 s ] [ CPU TIME: 2544630.638820 s ] <<<<< ..
* Number of generators 2621435
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.277889 GB ] [ VIRT MEM : 16.021893 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20015.795503 s ] [ CPU TIME: 2544639.482246 s ] <<<<< ..
* Number of selectors 2621435
* pt2_n_tasks_max 263
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8895653656248559
Summary at N_det = 2621440
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.31185957
# PT2 -0.08415432 0.00016823
# rPT2 -0.08299642 0.00016592
#
# E+PT2 -229.39601389 0.00016823
# E+rPT2 -229.39485599 0.00016592
# ============ =============================
N_det = 2621440
N_states = 1
* State 1
< S^2 > = 5.392628805997772E-003
E = -229.311859570092
Variance = 0.529298057188465 +/- 1.093984820178418E-003
PT norm = 0.118114831175559 +/- 1.165248730690369E-004
PT2 = -8.415431505881001E-002 +/- 1.682348684613090E-004
rPT2 = -8.299642256055187E-002 +/- 1.659200983630595E-004
E+PT2 = -229.396013885151 +/- 1.682348684613090E-004
E+rPT2 = -229.394855992653 +/- 1.659200983630595E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229763207
Ven = -858.102260083588
Vee = 238.560991846311
Vecp = 0.000000000000000E+000
T = 229.121178903977
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0907 -229.41628083
-0.0997 -229.40866824
-0.1091 -229.40777202
-0.1206 -229.40981945
-0.1410 -229.40921616
-0.1727 -229.40972584
-0.2165 -229.40957378
=========== ===================
* Number of unique alpha determinants 253706
* Number of unique beta determinants 253717
* Saved determinants 5242880
.. >>>>> [ RES MEM : 4.221096 GB ] [ VIRT MEM : 16.536903 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20105.764297 s ] [ CPU TIME: 2552551.480939 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 5242880
* Number of threads for diagonalization 128
* Memory(Gb) 8.675637356936932
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -229.3118595701 0.005393 0.191E-02
1 -229.3214769888 0.005488 0.190E-03
2 -229.3216666351 0.005410 0.909E-05
3 -229.3216936445 0.005415 0.130E-05
4 -229.3216975114 0.005411 0.197E-06
5 -229.3216981022 0.005403 0.296E-07
6 -229.3216981878 0.005400 0.463E-08
7 -229.3216982014 0.005400 0.729E-09
8 -229.3216982037 0.005400 0.122E-09
9 -229.3216982040 0.005400 0.195E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 9.786819 GB ] [ VIRT MEM : 23.954899 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20651.099101 s ] [ CPU TIME: 2620233.726726 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.552399 GB ] [ VIRT MEM : 16.908009 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20651.591867 s ] [ CPU TIME: 2620246.005988 s ] <<<<< ..
* Energy of state 1 -229.3216982040257
* S^2 of state 1 0.5400212085653457E-02
* Saved determinants 5242880
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 4.109459 GB ] [ VIRT MEM : 16.435310 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20681.927949 s ] [ CPU TIME: 2620557.468383 s ] <<<<< ..
* Number of generators 5242873
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.317005 GB ] [ VIRT MEM : 16.661884 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20683.606274 s ] [ CPU TIME: 2620705.748895 s ] <<<<< ..
* Number of selectors 5242873
* pt2_n_tasks_max 525
* PT2 Energy denominator -229.3216982040257
.. >>>>> [ RES MEM : 5.095818 GB ] [ VIRT MEM : 17.498638 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20685.389384 s ] [ CPU TIME: 2620922.711028 s ] <<<<< ..
* Number of generators 5242873
* Number of comb teeth 100
.. >>>>> [ RES MEM : 5.134869 GB ] [ VIRT MEM : 17.541611 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20685.465789 s ] [ CPU TIME: 2620926.131588 s ] <<<<< ..
* Number of selectors 5242873
* pt2_n_tasks_max 525
* Number of tasks 5832502
* Number of fragmented tasks 16796
* Number of threads for PT2 128
* Memory (Gb) 32.65035677965730
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -229.401263 0.521E-02 0.514176 0.332E-01 0.012810 0.847E-03 3407.9643
4 -229.399530 0.400E-02 0.504464 0.248E-01 0.012499 0.665E-03 4249.8302
5 -229.399798 0.304E-02 0.506858 0.189E-01 0.012530 0.505E-03 5008.8925
6 -229.399557 0.246E-02 0.503532 0.156E-01 0.012530 0.407E-03 5778.6249
7 -229.399018 0.213E-02 0.499510 0.137E-01 0.012452 0.348E-03 6412.3383
8 -229.398861 0.183E-02 0.498449 0.118E-01 0.012424 0.299E-03 7163.6715
9 -229.399461 0.173E-02 0.503442 0.116E-01 0.012497 0.274E-03 7821.6002
10 -229.399619 0.154E-02 0.504303 0.103E-01 0.012526 0.246E-03 7951.1105
11 -229.399070 0.150E-02 0.500761 0.100E-01 0.012438 0.239E-03 8138.5569
12 -229.398768 0.140E-02 0.498548 0.937E-02 0.012395 0.223E-03 8664.9857
13 -229.398388 0.134E-02 0.495672 0.909E-02 0.012342 0.211E-03 8838.5334
14 -229.397712 0.142E-02 0.491503 0.941E-02 0.012234 0.225E-03 9304.2937
15 -229.397530 0.133E-02 0.490388 0.878E-02 0.012205 0.211E-03 9650.8967
16 -229.397556 0.124E-02 0.490323 0.821E-02 0.012214 0.197E-03 9697.5815
17 -229.397253 0.120E-02 0.487928 0.804E-02 0.012173 0.190E-03 9809.4606
18 -229.397582 0.118E-02 0.490073 0.788E-02 0.012224 0.186E-03 10181.1278
19 -229.397412 0.113E-02 0.488474 0.763E-02 0.012207 0.177E-03 10660.8716
20 -229.397366 0.107E-02 0.487580 0.726E-02 0.012213 0.167E-03 11164.9134
21 -229.397480 0.102E-02 0.488479 0.696E-02 0.012227 0.160E-03 11240.0907
22 -229.397462 0.975E-03 0.488315 0.664E-02 0.012225 0.152E-03 11381.8481
23 -229.397283 0.950E-03 0.487172 0.648E-02 0.012195 0.148E-03 11540.2719
24 -229.397275 0.909E-03 0.486888 0.621E-02 0.012200 0.142E-03 11751.1244
25 -229.397468 0.893E-03 0.488034 0.606E-02 0.012233 0.140E-03 11910.3703
26 -229.397348 0.866E-03 0.486984 0.592E-02 0.012223 0.135E-03 12016.3289
27 -229.397469 0.842E-03 0.487398 0.571E-02 0.012250 0.133E-03 12479.3269
28 -229.397333 0.822E-03 0.486580 0.556E-02 0.012227 0.130E-03 12890.1615
29 -229.397214 0.800E-03 0.486271 0.536E-02 0.012199 0.129E-03 13293.9146
30 -229.397288 0.777E-03 0.486770 0.520E-02 0.012209 0.125E-03 13668.1017
31 -229.397579 0.806E-03 0.488479 0.531E-02 0.012259 0.131E-03 13785.6073
32 -229.397481 0.787E-03 0.488147 0.515E-02 0.012236 0.128E-03 14140.7891
33 -229.397296 0.790E-03 0.486706 0.525E-02 0.012212 0.127E-03 14328.5240
34 -229.397273 0.766E-03 0.486367 0.511E-02 0.012213 0.123E-03 14768.6352
35 -229.397215 0.745E-03 0.485967 0.495E-02 0.012203 0.120E-03 14893.3277
36 -229.397079 0.737E-03 0.485186 0.487E-02 0.012180 0.119E-03 15095.3506
37 -229.397201 0.728E-03 0.485986 0.482E-02 0.012200 0.118E-03 15206.3603
38 -229.397177 0.708E-03 0.485954 0.469E-02 0.012194 0.115E-03 15307.4448
39 -229.397104 0.694E-03 0.485789 0.457E-02 0.012175 0.113E-03 15412.6967
40 -229.397076 0.677E-03 0.485461 0.447E-02 0.012174 0.110E-03 15567.3561
41 -229.396949 0.672E-03 0.484588 0.445E-02 0.012155 0.109E-03 15852.8300
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463 -229.397048 0.176E-03 0.485374 0.115E-02 0.012172 0.287E-04 36514.8689
464 -229.397050 0.175E-03 0.485381 0.115E-02 0.012172 0.286E-04 36518.6562
465 -229.397038 0.175E-03 0.485303 0.114E-02 0.012170 0.285E-04 36520.4319
466 -229.397036 0.175E-03 0.485294 0.114E-02 0.012170 0.284E-04 36536.4806
467 -229.397028 0.175E-03 0.485240 0.114E-02 0.012168 0.284E-04 36582.1927
468 -229.397034 0.174E-03 0.485266 0.114E-02 0.012170 0.284E-04 36587.4948
469 -229.397030 0.174E-03 0.485248 0.114E-02 0.012169 0.283E-04 36596.9271
470 -229.397024 0.174E-03 0.485209 0.113E-02 0.012168 0.283E-04 36606.0841
471 -229.397033 0.174E-03 0.485267 0.113E-02 0.012169 0.283E-04 36610.0796
472 -229.397027 0.173E-03 0.485235 0.113E-02 0.012168 0.282E-04 36631.7356
473 -229.397025 0.173E-03 0.485225 0.113E-02 0.012168 0.282E-04 36680.4801
474 -229.397018 0.173E-03 0.485189 0.113E-02 0.012166 0.281E-04 36712.9956
475 -229.397006 0.173E-03 0.485116 0.113E-02 0.012165 0.281E-04 36742.9420
476 -229.396991 0.173E-03 0.485017 0.113E-02 0.012162 0.282E-04 36755.2532
477 -229.396988 0.173E-03 0.485011 0.113E-02 0.012161 0.281E-04 36778.2943
479 -229.396986 0.172E-03 0.485032 0.112E-02 0.012160 0.280E-04 36812.8714
480 -229.396980 0.172E-03 0.484984 0.112E-02 0.012159 0.280E-04 36839.8962
481 -229.396978 0.172E-03 0.484975 0.112E-02 0.012159 0.279E-04 36883.3365
482 -229.396962 0.172E-03 0.484870 0.112E-02 0.012156 0.280E-04 36910.9381
483 -229.396950 0.172E-03 0.484790 0.112E-02 0.012154 0.280E-04 36949.1198
484 -229.396943 0.172E-03 0.484755 0.112E-02 0.012153 0.280E-04 36976.5228
485 -229.396945 0.171E-03 0.484758 0.112E-02 0.012154 0.279E-04 37018.2171
486 -229.396936 0.171E-03 0.484708 0.112E-02 0.012152 0.279E-04 37019.8617
487 -229.396939 0.171E-03 0.484728 0.112E-02 0.012153 0.278E-04 37067.4062
488 -229.396931 0.171E-03 0.484683 0.111E-02 0.012151 0.278E-04 37091.4115
489 -229.396938 0.171E-03 0.484730 0.111E-02 0.012152 0.278E-04 37140.2097
490 -229.396929 0.170E-03 0.484674 0.111E-02 0.012151 0.278E-04 37173.3962
491 -229.396931 0.170E-03 0.484677 0.111E-02 0.012151 0.277E-04 37196.4300
492 -229.396921 0.170E-03 0.484614 0.111E-02 0.012150 0.277E-04 37227.9717
493 -229.396916 0.170E-03 0.484589 0.111E-02 0.012149 0.277E-04 37262.7701
494 -229.396912 0.170E-03 0.484567 0.111E-02 0.012148 0.276E-04 37288.3799
495 -229.396919 0.170E-03 0.484655 0.111E-02 0.012148 0.277E-04 37314.4055
496 -229.396930 0.170E-03 0.484725 0.111E-02 0.012150 0.277E-04 37344.0247
497 -229.396923 0.170E-03 0.484677 0.111E-02 0.012149 0.277E-04 37393.0038
498 -229.396914 0.170E-03 0.484620 0.111E-02 0.012147 0.277E-04 37411.9026
501 -229.396905 0.169E-03 0.484567 0.111E-02 0.012146 0.276E-04 37416.6744
502 -229.396903 0.169E-03 0.484565 0.110E-02 0.012145 0.275E-04 37426.3021
503 -229.396899 0.169E-03 0.484530 0.110E-02 0.012145 0.275E-04 37437.3371
504 -229.396898 0.169E-03 0.484520 0.110E-02 0.012145 0.274E-04 37462.9970
505 -229.396887 0.169E-03 0.484450 0.110E-02 0.012143 0.274E-04 37487.7846
506 -229.396888 0.168E-03 0.484467 0.110E-02 0.012143 0.274E-04 37496.0839
507 -229.396893 0.168E-03 0.484495 0.110E-02 0.012144 0.273E-04 37536.1862
510 -229.396908 0.168E-03 0.484580 0.110E-02 0.012146 0.273E-04 37546.6315
511 -229.396913 0.168E-03 0.484616 0.109E-02 0.012147 0.273E-04 37586.1441
512 -229.396919 0.168E-03 0.484649 0.109E-02 0.012148 0.273E-04 37594.9540
513 -229.396909 0.167E-03 0.484572 0.109E-02 0.012147 0.272E-04 37618.9291
514 -229.396905 0.167E-03 0.484541 0.109E-02 0.012146 0.272E-04 37634.5122
515 -229.396901 0.167E-03 0.484526 0.109E-02 0.012146 0.271E-04 37640.2081
516 -229.396901 0.167E-03 0.484523 0.109E-02 0.012146 0.271E-04 37663.7324
517 -229.396891 0.167E-03 0.484450 0.109E-02 0.012144 0.271E-04 37668.7449
518 -229.396888 0.166E-03 0.484430 0.109E-02 0.012144 0.270E-04 37693.5875
519 -229.396909 0.167E-03 0.484565 0.109E-02 0.012147 0.272E-04 37722.8928
520 -229.396913 0.167E-03 0.484593 0.109E-02 0.012148 0.272E-04 37757.8491
521 -229.396905 0.167E-03 0.484542 0.109E-02 0.012146 0.271E-04 37766.8782
522 -229.396892 0.167E-03 0.484456 0.109E-02 0.012144 0.272E-04 37782.8646
523 -229.396897 0.167E-03 0.484482 0.109E-02 0.012145 0.271E-04 37794.0337
524 -229.396904 0.167E-03 0.484529 0.109E-02 0.012146 0.271E-04 37807.6067
525 -229.396913 0.167E-03 0.484594 0.109E-02 0.012148 0.271E-04 37831.9984
526 -229.396921 0.166E-03 0.484636 0.109E-02 0.012149 0.271E-04 37844.0623
527 -229.396915 0.166E-03 0.484592 0.108E-02 0.012148 0.270E-04 37856.1120
528 -229.396914 0.166E-03 0.484587 0.108E-02 0.012148 0.270E-04 37887.3081
529 -229.396920 0.166E-03 0.484653 0.108E-02 0.012148 0.269E-04 37890.9736
530 -229.396930 0.166E-03 0.484713 0.108E-02 0.012150 0.269E-04 37930.0764
531 -229.396941 0.165E-03 0.484755 0.107E-02 0.012153 0.268E-04 37977.0082
532 -229.396944 0.164E-03 0.484778 0.107E-02 0.012153 0.267E-04 37980.1026
533 -229.396947 0.164E-03 0.484779 0.107E-02 0.012154 0.267E-04 38001.8771
534 -229.396958 0.164E-03 0.484872 0.107E-02 0.012155 0.267E-04 38050.3359
535 -229.396957 0.164E-03 0.484860 0.107E-02 0.012155 0.266E-04 38075.2928
536 -229.396969 0.164E-03 0.484945 0.107E-02 0.012157 0.266E-04 38099.7991
537 -229.396959 0.164E-03 0.484878 0.107E-02 0.012155 0.266E-04 38105.5284
538 -229.396961 0.164E-03 0.484919 0.107E-02 0.012155 0.266E-04 38109.4591
539 -229.396974 0.164E-03 0.485009 0.107E-02 0.012157 0.266E-04 38156.6938
540 -229.396965 0.164E-03 0.484957 0.107E-02 0.012155 0.266E-04 38172.8637
541 -229.396963 0.163E-03 0.484951 0.107E-02 0.012155 0.265E-04 38199.8995
542 -229.396967 0.163E-03 0.484982 0.107E-02 0.012156 0.265E-04 38211.9447
543 -229.396965 0.163E-03 0.484973 0.107E-02 0.012155 0.265E-04 38212.9614
544 -229.396963 0.163E-03 0.484963 0.106E-02 0.012155 0.264E-04 38261.6131
545 -229.396959 0.162E-03 0.484939 0.106E-02 0.012154 0.264E-04 38307.9234
546 -229.396949 0.162E-03 0.484875 0.106E-02 0.012152 0.264E-04 38323.3846
547 -229.396944 0.162E-03 0.484859 0.106E-02 0.012151 0.263E-04 38335.1397
548 -229.396945 0.162E-03 0.484872 0.106E-02 0.012151 0.263E-04 38380.5823
549 -229.396933 0.162E-03 0.484791 0.106E-02 0.012149 0.263E-04 38385.4290
550 -229.396951 0.163E-03 0.484899 0.106E-02 0.012152 0.265E-04 38396.5933
551 -229.396947 0.163E-03 0.484866 0.106E-02 0.012152 0.264E-04 38397.9740
552 -229.396952 0.162E-03 0.484906 0.106E-02 0.012153 0.264E-04 38421.4909
553 -229.396950 0.162E-03 0.484889 0.106E-02 0.012152 0.263E-04 38446.5180
554 -229.396938 0.162E-03 0.484812 0.106E-02 0.012150 0.264E-04 38461.0855
555 -229.396929 0.162E-03 0.484745 0.106E-02 0.012149 0.263E-04 38474.5106
556 -229.396935 0.162E-03 0.484776 0.106E-02 0.012150 0.263E-04 38517.8922
557 -229.396943 0.162E-03 0.484838 0.106E-02 0.012151 0.263E-04 38556.9513
558 -229.396950 0.162E-03 0.484875 0.106E-02 0.012153 0.263E-04 38590.6127
559 -229.396951 0.162E-03 0.484884 0.106E-02 0.012153 0.262E-04 38639.2872
560 -229.396958 0.161E-03 0.484937 0.106E-02 0.012154 0.262E-04 38642.5172
561 -229.396964 0.161E-03 0.484977 0.105E-02 0.012155 0.262E-04 38662.8532
562 -229.396965 0.161E-03 0.484983 0.105E-02 0.012155 0.261E-04 38687.6330
563 -229.396973 0.161E-03 0.485025 0.105E-02 0.012156 0.261E-04 38737.3292
564 -229.396968 0.161E-03 0.484999 0.105E-02 0.012155 0.261E-04 38761.4141
565 -229.396966 0.160E-03 0.484989 0.105E-02 0.012155 0.261E-04 38793.4085
566 -229.396961 0.160E-03 0.484956 0.105E-02 0.012154 0.260E-04 38809.8424
567 -229.396953 0.160E-03 0.484909 0.105E-02 0.012153 0.260E-04 38856.2514
568 -229.396930 0.159E-03 0.484717 0.104E-02 0.012150 0.258E-04 38890.6860
569 -229.396927 0.159E-03 0.484698 0.104E-02 0.012150 0.258E-04 38907.1380
570 -229.396921 0.159E-03 0.484655 0.104E-02 0.012149 0.258E-04 38951.0989
571 -229.396916 0.158E-03 0.484629 0.103E-02 0.012148 0.257E-04 38957.7079
572 -229.396909 0.158E-03 0.484595 0.103E-02 0.012146 0.257E-04 38976.2071
573 -229.396906 0.158E-03 0.484574 0.103E-02 0.012146 0.257E-04 39024.8666
575 -229.396916 0.158E-03 0.484655 0.103E-02 0.012147 0.257E-04 39049.4791
576 -229.396908 0.158E-03 0.484606 0.103E-02 0.012146 0.257E-04 39096.1924
577 -229.396913 0.158E-03 0.484640 0.103E-02 0.012146 0.256E-04 39142.6675
578 -229.396920 0.158E-03 0.484681 0.103E-02 0.012148 0.256E-04 39154.1415
579 -229.396930 0.158E-03 0.484734 0.103E-02 0.012149 0.256E-04 39171.9998
580 -229.396935 0.157E-03 0.484776 0.103E-02 0.012150 0.256E-04 39192.5515
582 -229.396942 0.157E-03 0.484820 0.103E-02 0.012151 0.256E-04 39200.0477
583 -229.396937 0.157E-03 0.484790 0.103E-02 0.012150 0.255E-04 39238.1096
584 -229.396932 0.157E-03 0.484758 0.103E-02 0.012149 0.255E-04 39271.8391
585 -229.396944 0.157E-03 0.484851 0.103E-02 0.012151 0.255E-04 39310.6785
586 -229.396943 0.157E-03 0.484849 0.103E-02 0.012151 0.255E-04 39335.4458
587 -229.396941 0.157E-03 0.484843 0.102E-02 0.012150 0.254E-04 39359.6538
588 -229.396928 0.157E-03 0.484748 0.103E-02 0.012149 0.255E-04 39362.2248
589 -229.396924 0.157E-03 0.484718 0.103E-02 0.012148 0.254E-04 39385.1447
590 -229.396927 0.157E-03 0.484739 0.102E-02 0.012148 0.254E-04 39389.7417
591 -229.396939 0.157E-03 0.484817 0.103E-02 0.012150 0.254E-04 39413.5006
592 -229.396956 0.157E-03 0.484928 0.103E-02 0.012153 0.255E-04 39435.0083
593 -229.396956 0.157E-03 0.484913 0.103E-02 0.012153 0.255E-04 39483.7733
594 -229.396960 0.157E-03 0.484940 0.103E-02 0.012154 0.255E-04 39514.1950
595 -229.396964 0.157E-03 0.484964 0.103E-02 0.012155 0.254E-04 39538.7075
596 -229.396972 0.157E-03 0.485003 0.102E-02 0.012156 0.254E-04 39541.0593
597 -229.396981 0.157E-03 0.485060 0.102E-02 0.012158 0.254E-04 39546.3688
598 -229.396973 0.157E-03 0.485014 0.102E-02 0.012156 0.254E-04 39548.1372
599 -229.396969 0.156E-03 0.485004 0.102E-02 0.012155 0.254E-04 39569.9182
600 -229.396957 0.157E-03 0.484922 0.102E-02 0.012153 0.254E-04 39588.2526
601 -229.396962 0.156E-03 0.484957 0.102E-02 0.012154 0.254E-04 39613.4799
602 -229.396963 0.156E-03 0.484968 0.102E-02 0.012154 0.254E-04 39649.6844
603 -229.396960 0.156E-03 0.484947 0.102E-02 0.012154 0.253E-04 39662.7100
604 -229.396963 0.156E-03 0.484970 0.102E-02 0.012154 0.253E-04 39670.9302
605 -229.396961 0.155E-03 0.484962 0.102E-02 0.012154 0.252E-04 39673.4980
606 -229.396960 0.155E-03 0.484943 0.101E-02 0.012154 0.252E-04 39718.1234
607 -229.396958 0.156E-03 0.484944 0.102E-02 0.012154 0.252E-04 39744.3857
608 -229.396960 0.155E-03 0.484957 0.102E-02 0.012154 0.252E-04 39791.9383
609 -229.396957 0.155E-03 0.484947 0.101E-02 0.012153 0.251E-04 39813.5655
610 -229.396954 0.155E-03 0.484941 0.101E-02 0.012153 0.251E-04 39818.0446
611 -229.396947 0.155E-03 0.484892 0.101E-02 0.012152 0.251E-04 39860.3554
612 -229.396948 0.154E-03 0.484884 0.101E-02 0.012152 0.251E-04 39895.4088
613 -229.396943 0.154E-03 0.484854 0.101E-02 0.012151 0.250E-04 39909.3047
614 -229.396947 0.154E-03 0.484890 0.101E-02 0.012152 0.250E-04 39934.1663
616 -229.396960 0.154E-03 0.484965 0.101E-02 0.012154 0.250E-04 39971.1012
617 -229.396952 0.154E-03 0.484908 0.101E-02 0.012153 0.250E-04 39984.0909
618 -229.396943 0.154E-03 0.484851 0.101E-02 0.012151 0.250E-04 40012.6457
619 -229.396936 0.154E-03 0.484798 0.101E-02 0.012150 0.250E-04 40041.9753
620 -229.396942 0.154E-03 0.484838 0.101E-02 0.012151 0.250E-04 40056.5502
622 -229.396942 0.154E-03 0.484851 0.100E-02 0.012151 0.249E-04 40081.4538
623 -229.396943 0.153E-03 0.484855 0.100E-02 0.012151 0.249E-04 40089.8990
624 -229.396932 0.154E-03 0.484780 0.100E-02 0.012150 0.249E-04 40128.9693
625 -229.396932 0.153E-03 0.484773 0.100E-02 0.012150 0.248E-04 40159.7530
626 -229.396932 0.153E-03 0.484773 0.100E-02 0.012150 0.248E-04 40188.9855
627 -229.396934 0.153E-03 0.484805 0.100E-02 0.012150 0.248E-04 40228.5500
628 -229.396934 0.153E-03 0.484805 0.999E-03 0.012150 0.247E-04 40231.2172
629 -229.396934 0.152E-03 0.484822 0.997E-03 0.012150 0.247E-04 40235.2806
630 -229.396938 0.152E-03 0.484846 0.996E-03 0.012150 0.246E-04 40259.0984
631 -229.396931 0.152E-03 0.484810 0.995E-03 0.012149 0.246E-04 40261.7234
632 -229.396930 0.152E-03 0.484796 0.994E-03 0.012149 0.246E-04 40288.5813
633 -229.396928 0.152E-03 0.484780 0.992E-03 0.012148 0.246E-04 40327.6920
634 -229.396928 0.151E-03 0.484786 0.991E-03 0.012148 0.245E-04 40332.0993
635 -229.396924 0.151E-03 0.484761 0.989E-03 0.012148 0.245E-04 40353.1895
637 -229.396934 0.151E-03 0.484826 0.990E-03 0.012149 0.245E-04 40354.7159
638 -229.396927 0.151E-03 0.484787 0.989E-03 0.012148 0.245E-04 40402.3400
639 -229.396928 0.151E-03 0.484790 0.988E-03 0.012148 0.244E-04 40443.8863
640 -229.396932 0.151E-03 0.484816 0.986E-03 0.012149 0.244E-04 40475.1206
642 -229.396922 0.150E-03 0.484759 0.985E-03 0.012147 0.244E-04 40500.2151
643 -229.396910 0.151E-03 0.484683 0.986E-03 0.012145 0.244E-04 40511.7713
644 -229.396904 0.151E-03 0.484662 0.986E-03 0.012144 0.244E-04 40524.5649
645 -229.396901 0.151E-03 0.484638 0.984E-03 0.012143 0.244E-04 40560.8358
646 -229.396902 0.150E-03 0.484642 0.983E-03 0.012144 0.244E-04 40574.8211
647 -229.396892 0.150E-03 0.484576 0.984E-03 0.012142 0.244E-04 40583.9519
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.214195613637242E-002
-------
.. >>>>> [ RES MEM : 8.385670 GB ] [ VIRT MEM : 20.406013 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 61292.897995 s ] [ CPU TIME: 7796160.712256 s ] <<<<< ..
* Number of generators 5242873
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 8.463600 GB ] [ VIRT MEM : 20.491959 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 61293.022816 s ] [ CPU TIME: 7796160.836928 s ] <<<<< ..
* Number of selectors 5242873
* pt2_n_tasks_max 525
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9012965476570867
Summary at N_det = 5242880
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.32169820
# PT2 -0.07519392 0.00015048
# rPT2 -0.07429187 0.00014868
#
# E+PT2 -229.39689212 0.00015048
# E+rPT2 -229.39599007 0.00014868
# ============ =============================
N_det = 5242880
N_states = 1
* State 1
< S^2 > = 5.400212085653457E-003
E = -229.321698204026
Variance = 0.484576432981744 +/- 9.835373179772982E-004
PT norm = 0.110190544677719 +/- 1.106181964887969E-004
PT2 = -7.519391600812801E-002 +/- 1.504846108741589E-004
rPT2 = -7.429186741271364E-002 +/- 1.486793526953478E-004
E+PT2 = -229.396892120034 +/- 1.504846108741589E-004
E+rPT2 = -229.395990071438 +/- 1.486793526953478E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229763207
Ven = -858.109899059762
Vee = 238.537473409301
Vecp = 0.000000000000000E+000
T = 229.142497683228
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0830 -229.40566924
-0.0907 -229.41019472
-0.0997 -229.40833173
-0.1091 -229.40787313
-0.1206 -229.40926058
-0.1410 -229.40899529
-0.1727 -229.40949149
=========== ===================
* Number of unique alpha determinants 418983
* Number of unique beta determinants 419155
* Saved determinants 10485760
.. >>>>> [ RES MEM : 6.906868 GB ] [ VIRT MEM : 19.745110 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 61598.904511 s ] [ CPU TIME: 7826676.405788 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) 16.88776050508022
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -229.3216982040 0.005400 0.187E-02
1 -229.3315111705 0.005309 0.227E-03
2 -229.3317153063 0.005274 0.114E-04
3 -229.3317464638 0.005288 0.121E-05
4 -229.3317503912 0.005290 0.206E-06
5 -229.3317510478 0.005281 0.328E-07
6 -229.3317511488 0.005277 0.569E-08
7 -229.3317511659 0.005276 0.101E-08
8 -229.3317511691 0.005277 0.181E-09
9 -229.3317511696 0.005277 0.322E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 17.378361 GB ] [ VIRT MEM : 33.838875 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 63954.921267 s ] [ CPU TIME: 8114700.308493 s ] <<<<< ..
.. >>>>> [ RES MEM : 6.831429 GB ] [ VIRT MEM : 19.659168 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 63955.797738 s ] [ CPU TIME: 8114709.003267 s ] <<<<< ..
* Energy of state 1 -229.3317511696320
* S^2 of state 1 0.5276583060420655E-02
* Saved determinants 10485760
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 6.823868 GB ] [ VIRT MEM : 19.659168 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 64016.951719 s ] [ CPU TIME: 8115250.046255 s ] <<<<< ..
* Number of generators 10485751
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 6.602428 GB ] [ VIRT MEM : 18.777512 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 64020.305910 s ] [ CPU TIME: 8115468.904944 s ] <<<<< ..
* Number of selectors 10485751
* pt2_n_tasks_max 638
* PT2 Energy denominator -229.3317511696320
.. >>>>> [ RES MEM : 8.243561 GB ] [ VIRT MEM : 20.554703 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 64024.943346 s ] [ CPU TIME: 8115941.224836 s ] <<<<< ..
* Number of generators 10485751
* Number of comb teeth 100
.. >>>>> [ RES MEM : 8.243561 GB ] [ VIRT MEM : 20.554703 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 64025.156373 s ] [ CPU TIME: 8115941.437742 s ] <<<<< ..
* Number of selectors 10485751
* pt2_n_tasks_max 638
* Number of tasks 11182278
* Number of fragmented tasks 17094
* Number of threads for PT2 128
* Memory (Gb) 33.22953028891236
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -229.396422 0.167E-02 0.426027 0.109E-01 0.010200 0.291E-03 6984.9901
4 -229.396278 0.113E-02 0.426143 0.736E-02 0.010151 0.201E-03 8623.0009
5 -229.398191 0.222E-02 0.436998 0.129E-01 0.010493 0.396E-03 10064.1549
6 -229.398244 0.178E-02 0.435690 0.104E-01 0.010536 0.321E-03 11573.0370
7 -229.397666 0.161E-02 0.432113 0.951E-02 0.010443 0.287E-03 12699.8179
8 -229.397143 0.149E-02 0.430104 0.843E-02 0.010330 0.274E-03 14141.5009
9 -229.396879 0.133E-02 0.428511 0.758E-02 0.010287 0.244E-03 15447.4276
10 -229.397206 0.123E-02 0.430379 0.701E-02 0.010345 0.225E-03 15756.0155
11 -229.396860 0.117E-02 0.428483 0.664E-02 0.010283 0.213E-03 16144.2043
12 -229.396956 0.107E-02 0.429607 0.615E-02 0.010284 0.194E-03 16986.5400
13 -229.396588 0.105E-02 0.427383 0.609E-02 0.010223 0.189E-03 17323.6340
14 -229.396873 0.102E-02 0.429358 0.598E-02 0.010263 0.179E-03 18284.8468
15 -229.396748 0.953E-03 0.428345 0.564E-02 0.010248 0.168E-03 19091.7586
16 -229.396687 0.892E-03 0.428210 0.527E-02 0.010232 0.157E-03 19176.1135
17 -229.396542 0.850E-03 0.427241 0.504E-02 0.010208 0.150E-03 19414.3029
18 -229.396326 0.830E-03 0.425384 0.511E-02 0.010185 0.143E-03 20093.0375
19 -229.396892 0.972E-03 0.429086 0.612E-02 0.010274 0.163E-03 21141.2472
20 -229.396726 0.936E-03 0.428124 0.589E-02 0.010244 0.157E-03 22183.4876
21 -229.396696 0.891E-03 0.428000 0.560E-02 0.010239 0.149E-03 22359.4621
22 -229.396919 0.878E-03 0.430130 0.575E-02 0.010260 0.144E-03 22617.1852
23 -229.397022 0.842E-03 0.430822 0.552E-02 0.010276 0.138E-03 22925.7284
24 -229.397008 0.806E-03 0.430238 0.532E-02 0.010287 0.132E-03 23411.9925
25 -229.397136 0.781E-03 0.431207 0.516E-02 0.010304 0.128E-03 23693.1479
26 -229.397161 0.751E-03 0.431017 0.496E-02 0.010315 0.123E-03 23900.6824
27 -229.397128 0.723E-03 0.430858 0.477E-02 0.010310 0.119E-03 24816.0079
28 -229.397567 0.828E-03 0.433682 0.543E-02 0.010381 0.135E-03 25588.3993
29 -229.397505 0.801E-03 0.433202 0.526E-02 0.010372 0.130E-03 26332.5441
30 -229.397475 0.774E-03 0.433227 0.508E-02 0.010363 0.126E-03 27126.5287
31 -229.397291 0.771E-03 0.432068 0.505E-02 0.010334 0.126E-03 27348.1093
32 -229.397264 0.744E-03 0.432006 0.486E-02 0.010326 0.122E-03 28097.2889
33 -229.397606 0.799E-03 0.434361 0.527E-02 0.010377 0.129E-03 28456.9326
34 -229.397938 0.841E-03 0.436708 0.562E-02 0.010426 0.134E-03 29315.8820
35 -229.397856 0.821E-03 0.436198 0.548E-02 0.010412 0.130E-03 29595.5653
36 -229.398032 0.818E-03 0.437221 0.544E-02 0.010441 0.130E-03 30012.2630
37 -229.398134 0.802E-03 0.438134 0.537E-02 0.010451 0.127E-03 30280.9518
38 -229.398099 0.781E-03 0.438185 0.522E-02 0.010440 0.124E-03 30478.0558
39 -229.398067 0.761E-03 0.438034 0.509E-02 0.010433 0.121E-03 30767.3664
40 -229.398251 0.765E-03 0.439270 0.511E-02 0.010461 0.121E-03 31050.8236
41 -229.398121 0.754E-03 0.438206 0.504E-02 0.010447 0.119E-03 31646.2341
42 -229.398127 0.736E-03 0.438452 0.493E-02 0.010445 0.116E-03 32238.4529
43 -229.398208 0.723E-03 0.439197 0.487E-02 0.010452 0.114E-03 32861.8093
44 -229.398201 0.706E-03 0.439151 0.476E-02 0.010451 0.111E-03 33046.5834
45 -229.398148 0.693E-03 0.438846 0.467E-02 0.010441 0.109E-03 33336.4089
46 -229.398116 0.679E-03 0.438391 0.459E-02 0.010442 0.107E-03 33468.1575
47 -229.397969 0.680E-03 0.437395 0.460E-02 0.010418 0.107E-03 34105.2777
48 -229.397834 0.680E-03 0.436452 0.460E-02 0.010399 0.107E-03 34305.8979
49 -229.397733 0.674E-03 0.435696 0.457E-02 0.010385 0.106E-03 34528.2239
50 -229.397750 0.660E-03 0.435888 0.448E-02 0.010386 0.104E-03 34856.4826
51 -229.397690 0.650E-03 0.435593 0.441E-02 0.010374 0.102E-03 35099.2495
52 -229.397875 0.664E-03 0.436895 0.451E-02 0.010401 0.104E-03 35356.9244
53 -229.397791 0.657E-03 0.436404 0.446E-02 0.010387 0.103E-03 35550.3862
54 -229.397955 0.665E-03 0.437417 0.449E-02 0.010413 0.104E-03 35814.3955
55 -229.398164 0.682E-03 0.438822 0.461E-02 0.010446 0.107E-03 36039.5262
56 -229.398259 0.676E-03 0.439337 0.456E-02 0.010464 0.106E-03 36181.4072
57 -229.398376 0.674E-03 0.439847 0.450E-02 0.010488 0.107E-03 36255.1147
58 -229.398325 0.665E-03 0.439552 0.444E-02 0.010478 0.106E-03 36525.7367
59 -229.398301 0.654E-03 0.439347 0.436E-02 0.010475 0.104E-03 36607.2508
60 -229.398296 0.643E-03 0.439529 0.429E-02 0.010470 0.102E-03 36774.0063
61 -229.398153 0.648E-03 0.438612 0.432E-02 0.010447 0.103E-03 36967.7720
62 -229.398190 0.639E-03 0.438824 0.426E-02 0.010453 0.102E-03 37161.5572
63 -229.398345 0.643E-03 0.439752 0.429E-02 0.010479 0.102E-03 37556.3207
64 -229.398345 0.633E-03 0.439896 0.422E-02 0.010476 0.101E-03 37653.9846
65 -229.398221 0.635E-03 0.439065 0.424E-02 0.010457 0.101E-03 37800.3384
66 -229.398323 0.634E-03 0.439737 0.423E-02 0.010473 0.101E-03 37876.9608
67 -229.398269 0.626E-03 0.439435 0.417E-02 0.010464 0.996E-04 38069.0166
68 -229.398373 0.626E-03 0.440079 0.416E-02 0.010481 0.996E-04 38302.1287
69 -229.398393 0.617E-03 0.440073 0.410E-02 0.010487 0.983E-04 38535.6350
70 -229.398368 0.608E-03 0.439957 0.404E-02 0.010482 0.970E-04 38664.0587
71 -229.398369 0.600E-03 0.439831 0.399E-02 0.010486 0.957E-04 38932.8461
72 -229.398291 0.596E-03 0.439274 0.397E-02 0.010474 0.950E-04 39024.5249
73 -229.398268 0.588E-03 0.439200 0.392E-02 0.010469 0.938E-04 39179.9863
74 -229.398229 0.582E-03 0.438905 0.387E-02 0.010463 0.927E-04 39526.0442
75 -229.398247 0.574E-03 0.439109 0.383E-02 0.010464 0.915E-04 39694.2523
76 -229.398229 0.567E-03 0.439086 0.378E-02 0.010459 0.904E-04 39891.1063
77 -229.398246 0.560E-03 0.439234 0.373E-02 0.010461 0.892E-04 40176.2548
78 -229.398220 0.553E-03 0.438970 0.369E-02 0.010459 0.881E-04 40426.2159
79 -229.398231 0.547E-03 0.439073 0.366E-02 0.010460 0.871E-04 40537.8539
80 -229.398242 0.540E-03 0.439150 0.361E-02 0.010462 0.860E-04 40767.9027
81 -229.398242 0.534E-03 0.439312 0.357E-02 0.010458 0.850E-04 40859.3744
82 -229.398204 0.528E-03 0.438988 0.354E-02 0.010454 0.840E-04 41034.6184
83 -229.398157 0.524E-03 0.438610 0.352E-02 0.010448 0.832E-04 41059.0564
84 -229.398139 0.518E-03 0.438420 0.348E-02 0.010447 0.822E-04 41258.1376
85 -229.398173 0.513E-03 0.438620 0.345E-02 0.010452 0.814E-04 41395.3108
86 -229.398188 0.508E-03 0.438774 0.341E-02 0.010453 0.808E-04 41579.0372
87 -229.398225 0.504E-03 0.439121 0.338E-02 0.010457 0.799E-04 41766.5032
88 -229.398293 0.503E-03 0.439447 0.336E-02 0.010470 0.801E-04 41796.8423
89 -229.398336 0.499E-03 0.439718 0.333E-02 0.010477 0.795E-04 41948.8371
90 -229.398323 0.493E-03 0.439541 0.330E-02 0.010477 0.786E-04 41993.3717
91 -229.398290 0.489E-03 0.439311 0.327E-02 0.010472 0.779E-04 42224.7549
92 -229.398273 0.484E-03 0.439199 0.324E-02 0.010469 0.771E-04 42379.3673
93 -229.398266 0.479E-03 0.439216 0.320E-02 0.010466 0.763E-04 42521.4756
94 -229.398315 0.477E-03 0.439594 0.320E-02 0.010473 0.757E-04 42601.2495
95 -229.398242 0.477E-03 0.439076 0.320E-02 0.010462 0.757E-04 42674.0238
96 -229.398187 0.475E-03 0.438705 0.319E-02 0.010453 0.754E-04 42833.3503
97 -229.398240 0.474E-03 0.439010 0.317E-02 0.010463 0.752E-04 43038.5246
98 -229.398265 0.469E-03 0.439166 0.315E-02 0.010467 0.746E-04 43127.4209
99 -229.398318 0.468E-03 0.439594 0.314E-02 0.010474 0.741E-04 43128.8261
100 -229.398329 0.463E-03 0.439671 0.311E-02 0.010475 0.734E-04 43258.8306
101 -229.398250 0.465E-03 0.439131 0.313E-02 0.010463 0.736E-04 43352.8840
102 -229.398197 0.464E-03 0.438806 0.312E-02 0.010454 0.733E-04 43360.4515
103 -229.398127 0.465E-03 0.438260 0.314E-02 0.010445 0.732E-04 43566.7380
104 -229.398167 0.462E-03 0.438553 0.312E-02 0.010451 0.728E-04 43786.0600
105 -229.398188 0.458E-03 0.438603 0.309E-02 0.010457 0.723E-04 43984.4965
106 -229.398208 0.454E-03 0.438721 0.306E-02 0.010460 0.717E-04 44013.2071
107 -229.398179 0.451E-03 0.438491 0.304E-02 0.010457 0.711E-04 44101.8699
109 -229.398148 0.452E-03 0.438256 0.304E-02 0.010453 0.713E-04 44199.4343
110 -229.398104 0.450E-03 0.437961 0.303E-02 0.010446 0.709E-04 44328.3985
111 -229.398095 0.446E-03 0.437830 0.300E-02 0.010446 0.703E-04 44513.2751
112 -229.398135 0.444E-03 0.438217 0.300E-02 0.010450 0.697E-04 44601.3999
113 -229.398135 0.441E-03 0.438218 0.299E-02 0.010450 0.694E-04 44782.3498
114 -229.398148 0.438E-03 0.438286 0.296E-02 0.010452 0.688E-04 44945.4969
115 -229.398140 0.434E-03 0.438222 0.294E-02 0.010451 0.682E-04 45098.4610
116 -229.398109 0.431E-03 0.438055 0.292E-02 0.010446 0.678E-04 45118.9047
117 -229.398197 0.437E-03 0.438655 0.295E-02 0.010459 0.686E-04 45163.0361
118 -229.398186 0.433E-03 0.438565 0.293E-02 0.010458 0.680E-04 45299.4299
119 -229.398162 0.430E-03 0.438366 0.291E-02 0.010455 0.675E-04 45367.5301
120 -229.398139 0.427E-03 0.438275 0.289E-02 0.010450 0.671E-04 45563.5058
121 -229.398097 0.426E-03 0.438024 0.288E-02 0.010443 0.669E-04 45592.3123
122 -229.398177 0.430E-03 0.438666 0.292E-02 0.010453 0.672E-04 45738.3986
123 -229.398129 0.428E-03 0.438355 0.292E-02 0.010446 0.670E-04 45952.5564
124 -229.398142 0.425E-03 0.438474 0.290E-02 0.010447 0.664E-04 46171.3411
125 -229.398138 0.422E-03 0.438400 0.288E-02 0.010447 0.659E-04 46349.8459
126 -229.398142 0.418E-03 0.438486 0.285E-02 0.010447 0.654E-04 46530.5811
127 -229.398124 0.416E-03 0.438363 0.283E-02 0.010444 0.649E-04 46611.5097
128 -229.398178 0.416E-03 0.438731 0.284E-02 0.010452 0.650E-04 46790.0804
129 -229.398266 0.422E-03 0.439396 0.289E-02 0.010464 0.655E-04 46868.8351
131 -229.398228 0.418E-03 0.439105 0.287E-02 0.010459 0.648E-04 47046.9180
132 -229.398203 0.416E-03 0.438930 0.285E-02 0.010455 0.644E-04 47090.6483
133 -229.398155 0.415E-03 0.438580 0.285E-02 0.010448 0.643E-04 47134.1623
134 -229.398244 0.418E-03 0.439209 0.286E-02 0.010461 0.647E-04 47308.2426
135 -229.398248 0.415E-03 0.439222 0.284E-02 0.010461 0.643E-04 47402.2195
136 -229.398187 0.416E-03 0.438810 0.284E-02 0.010452 0.645E-04 47531.7262
137 -229.398198 0.413E-03 0.438843 0.282E-02 0.010455 0.640E-04 47748.0965
138 -229.398152 0.413E-03 0.438549 0.282E-02 0.010447 0.640E-04 47896.9498
139 -229.398224 0.416E-03 0.439054 0.284E-02 0.010458 0.645E-04 47970.2030
140 -229.398266 0.415E-03 0.439359 0.284E-02 0.010464 0.643E-04 47981.7534
141 -229.398290 0.413E-03 0.439483 0.282E-02 0.010468 0.640E-04 48096.3758
142 -229.398313 0.411E-03 0.439729 0.281E-02 0.010470 0.635E-04 48256.2789
143 -229.398316 0.408E-03 0.439690 0.280E-02 0.010472 0.630E-04 48448.8917
144 -229.398295 0.406E-03 0.439585 0.278E-02 0.010468 0.627E-04 48541.8274
145 -229.398301 0.403E-03 0.439614 0.276E-02 0.010469 0.623E-04 48625.2178
146 -229.398363 0.405E-03 0.439968 0.276E-02 0.010480 0.628E-04 48758.7330
147 -229.398335 0.403E-03 0.439807 0.275E-02 0.010475 0.626E-04 48936.6495
148 -229.398310 0.401E-03 0.439648 0.274E-02 0.010471 0.623E-04 49039.2146
149 -229.398265 0.401E-03 0.439389 0.273E-02 0.010463 0.624E-04 49203.3770
150 -229.398259 0.398E-03 0.439403 0.271E-02 0.010461 0.620E-04 49247.4248
151 -229.398283 0.396E-03 0.439707 0.271E-02 0.010462 0.616E-04 49382.7135
152 -229.398323 0.396E-03 0.439923 0.270E-02 0.010469 0.616E-04 49572.4121
153 -229.398291 0.394E-03 0.439674 0.269E-02 0.010466 0.614E-04 49739.5156
154 -229.398258 0.393E-03 0.439403 0.268E-02 0.010462 0.611E-04 49924.6022
155 -229.398235 0.391E-03 0.439256 0.267E-02 0.010458 0.609E-04 50110.8969
156 -229.398233 0.388E-03 0.439254 0.265E-02 0.010457 0.605E-04 50227.7173
157 -229.398226 0.386E-03 0.439202 0.264E-02 0.010456 0.601E-04 50362.4162
158 -229.398216 0.384E-03 0.439140 0.262E-02 0.010454 0.597E-04 50452.5278
159 -229.398290 0.390E-03 0.439667 0.265E-02 0.010465 0.608E-04 50603.0155
160 -229.398295 0.387E-03 0.439695 0.264E-02 0.010466 0.605E-04 50744.1883
161 -229.398289 0.385E-03 0.439631 0.262E-02 0.010465 0.601E-04 50814.4143
162 -229.398259 0.384E-03 0.439377 0.262E-02 0.010462 0.598E-04 50907.7792
163 -229.398269 0.382E-03 0.439427 0.260E-02 0.010464 0.595E-04 51090.5585
165 -229.398341 0.382E-03 0.439987 0.261E-02 0.010473 0.593E-04 51246.9630
166 -229.398351 0.379E-03 0.440048 0.259E-02 0.010475 0.590E-04 51273.1174
167 -229.398386 0.379E-03 0.440288 0.259E-02 0.010480 0.589E-04 51363.7143
168 -229.398419 0.378E-03 0.440492 0.258E-02 0.010485 0.588E-04 51502.7883
169 -229.398458 0.378E-03 0.440772 0.258E-02 0.010491 0.587E-04 51646.4533
170 -229.398447 0.376E-03 0.440754 0.257E-02 0.010488 0.585E-04 51830.8164
171 -229.398437 0.374E-03 0.440701 0.255E-02 0.010486 0.582E-04 51978.0238
172 -229.398448 0.372E-03 0.440777 0.254E-02 0.010488 0.578E-04 52182.7591
173 -229.398460 0.370E-03 0.440900 0.253E-02 0.010489 0.575E-04 52228.9263
174 -229.398501 0.370E-03 0.441246 0.252E-02 0.010493 0.575E-04 52370.2573
175 -229.398486 0.368E-03 0.441145 0.251E-02 0.010491 0.573E-04 52543.0463
176 -229.398475 0.366E-03 0.441085 0.250E-02 0.010489 0.570E-04 52642.9659
177 -229.398489 0.364E-03 0.441101 0.248E-02 0.010493 0.568E-04 52785.8116
178 -229.398487 0.362E-03 0.441068 0.247E-02 0.010493 0.565E-04 52813.0512
179 -229.398479 0.360E-03 0.441004 0.246E-02 0.010492 0.561E-04 52859.1752
180 -229.398467 0.358E-03 0.440952 0.244E-02 0.010490 0.559E-04 52904.5682
181 -229.398459 0.356E-03 0.440902 0.243E-02 0.010488 0.556E-04 53079.5725
182 -229.398498 0.354E-03 0.441190 0.241E-02 0.010494 0.550E-04 53257.9703
183 -229.398509 0.352E-03 0.441220 0.240E-02 0.010496 0.548E-04 53268.0006
184 -229.398511 0.350E-03 0.441251 0.239E-02 0.010496 0.545E-04 53301.0013
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817 -229.398240 0.144E-03 0.439760 0.956E-03 0.010447 0.230E-04 87746.3292
818 -229.398242 0.144E-03 0.439772 0.955E-03 0.010447 0.230E-04 87755.4190
819 -229.398236 0.144E-03 0.439729 0.955E-03 0.010446 0.230E-04 87790.4831
820 -229.398242 0.144E-03 0.439764 0.955E-03 0.010447 0.230E-04 87793.7343
821 -229.398243 0.144E-03 0.439769 0.953E-03 0.010447 0.230E-04 87851.2393
822 -229.398248 0.144E-03 0.439819 0.954E-03 0.010448 0.229E-04 87882.3871
824 -229.398253 0.143E-03 0.439870 0.953E-03 0.010448 0.229E-04 87887.1738
825 -229.398252 0.143E-03 0.439860 0.952E-03 0.010448 0.229E-04 87900.9100
826 -229.398259 0.143E-03 0.439898 0.951E-03 0.010449 0.229E-04 87936.4827
827 -229.398255 0.143E-03 0.439882 0.950E-03 0.010448 0.229E-04 87941.0014
828 -229.398253 0.143E-03 0.439870 0.949E-03 0.010448 0.228E-04 87993.1439
829 -229.398248 0.143E-03 0.439837 0.949E-03 0.010447 0.228E-04 88019.4802
830 -229.398247 0.143E-03 0.439843 0.948E-03 0.010447 0.228E-04 88025.9986
831 -229.398249 0.143E-03 0.439863 0.947E-03 0.010447 0.228E-04 88065.8947
832 -229.398250 0.142E-03 0.439865 0.945E-03 0.010447 0.228E-04 88125.1592
833 -229.398250 0.142E-03 0.439859 0.944E-03 0.010447 0.227E-04 88204.2864
834 -229.398253 0.142E-03 0.439876 0.943E-03 0.010448 0.227E-04 88211.7595
835 -229.398252 0.142E-03 0.439879 0.942E-03 0.010448 0.227E-04 88297.9010
837 -229.398256 0.142E-03 0.439902 0.940E-03 0.010448 0.226E-04 88315.0464
838 -229.398257 0.141E-03 0.439924 0.939E-03 0.010448 0.226E-04 88344.8278
839 -229.398256 0.141E-03 0.439900 0.938E-03 0.010448 0.226E-04 88350.9546
840 -229.398253 0.141E-03 0.439884 0.938E-03 0.010448 0.226E-04 88369.1239
841 -229.398257 0.141E-03 0.439916 0.937E-03 0.010448 0.225E-04 88392.0085
843 -229.398250 0.141E-03 0.439865 0.936E-03 0.010447 0.225E-04 88454.8814
844 -229.398249 0.141E-03 0.439870 0.935E-03 0.010447 0.225E-04 88467.0539
845 -229.398243 0.141E-03 0.439832 0.934E-03 0.010446 0.225E-04 88483.5244
846 -229.398233 0.141E-03 0.439764 0.936E-03 0.010444 0.225E-04 88503.4428
847 -229.398237 0.141E-03 0.439799 0.935E-03 0.010445 0.225E-04 88529.2130
849 -229.398245 0.141E-03 0.439834 0.934E-03 0.010446 0.225E-04 88575.4093
850 -229.398243 0.140E-03 0.439821 0.933E-03 0.010446 0.224E-04 88585.8666
851 -229.398242 0.140E-03 0.439810 0.932E-03 0.010446 0.224E-04 88665.7143
852 -229.398245 0.140E-03 0.439843 0.932E-03 0.010446 0.224E-04 88672.8824
853 -229.398243 0.140E-03 0.439826 0.931E-03 0.010446 0.224E-04 88679.8722
854 -229.398238 0.140E-03 0.439797 0.930E-03 0.010445 0.224E-04 88709.3749
856 -229.398246 0.140E-03 0.439836 0.930E-03 0.010447 0.224E-04 88723.4907
857 -229.398245 0.140E-03 0.439831 0.929E-03 0.010447 0.224E-04 88771.7320
858 -229.398251 0.140E-03 0.439868 0.929E-03 0.010448 0.224E-04 88801.2478
859 -229.398248 0.140E-03 0.439847 0.928E-03 0.010447 0.223E-04 88826.6522
860 -229.398244 0.140E-03 0.439830 0.927E-03 0.010446 0.223E-04 88847.2129
862 -229.398246 0.139E-03 0.439845 0.926E-03 0.010447 0.223E-04 88896.9114
863 -229.398243 0.139E-03 0.439822 0.925E-03 0.010446 0.223E-04 88903.6875
864 -229.398243 0.139E-03 0.439829 0.924E-03 0.010446 0.223E-04 88913.3114
865 -229.398246 0.139E-03 0.439845 0.923E-03 0.010446 0.222E-04 88936.4710
866 -229.398250 0.139E-03 0.439871 0.923E-03 0.010447 0.222E-04 88992.4078
867 -229.398251 0.139E-03 0.439876 0.922E-03 0.010447 0.222E-04 89000.8062
868 -229.398256 0.139E-03 0.439907 0.921E-03 0.010448 0.222E-04 89009.0364
869 -229.398248 0.139E-03 0.439854 0.922E-03 0.010447 0.222E-04 89028.4275
870 -229.398247 0.139E-03 0.439857 0.921E-03 0.010447 0.222E-04 89074.2193
871 -229.398250 0.139E-03 0.439878 0.920E-03 0.010447 0.222E-04 89079.1398
872 -229.398258 0.139E-03 0.439934 0.920E-03 0.010448 0.222E-04 89166.4599
873 -229.398258 0.138E-03 0.439941 0.919E-03 0.010448 0.221E-04 89172.4876
874 -229.398255 0.138E-03 0.439927 0.918E-03 0.010447 0.221E-04 89180.3317
875 -229.398252 0.138E-03 0.439905 0.918E-03 0.010447 0.221E-04 89186.4444
876 -229.398260 0.138E-03 0.439960 0.918E-03 0.010448 0.221E-04 89211.9330
877 -229.398250 0.138E-03 0.439892 0.920E-03 0.010447 0.221E-04 89215.5205
878 -229.398247 0.138E-03 0.439874 0.919E-03 0.010446 0.221E-04 89237.6047
879 -229.398239 0.138E-03 0.439819 0.919E-03 0.010445 0.221E-04 89302.0968
880 -229.398244 0.138E-03 0.439861 0.919E-03 0.010446 0.221E-04 89312.4130
881 -229.398236 0.138E-03 0.439807 0.920E-03 0.010444 0.221E-04 89355.2756
882 -229.398232 0.138E-03 0.439775 0.919E-03 0.010444 0.221E-04 89360.4880
883 -229.398233 0.138E-03 0.439785 0.918E-03 0.010444 0.221E-04 89437.0147
884 -229.398225 0.138E-03 0.439730 0.919E-03 0.010443 0.221E-04 89463.3880
885 -229.398222 0.138E-03 0.439713 0.918E-03 0.010442 0.221E-04 89525.9337
886 -229.398221 0.138E-03 0.439702 0.917E-03 0.010442 0.221E-04 89531.8091
887 -229.398221 0.138E-03 0.439717 0.916E-03 0.010442 0.220E-04 89585.3406
888 -229.398219 0.138E-03 0.439697 0.915E-03 0.010441 0.220E-04 89640.0112
889 -229.398217 0.138E-03 0.439678 0.915E-03 0.010441 0.220E-04 89716.8241
890 -229.398208 0.138E-03 0.439620 0.915E-03 0.010440 0.220E-04 89724.3791
891 -229.398214 0.138E-03 0.439671 0.916E-03 0.010441 0.220E-04 89755.6619
892 -229.398219 0.138E-03 0.439702 0.915E-03 0.010442 0.220E-04 89828.5193
893 -229.398211 0.138E-03 0.439648 0.916E-03 0.010440 0.220E-04 89847.8338
894 -229.398216 0.138E-03 0.439682 0.916E-03 0.010441 0.220E-04 89894.1349
896 -229.398209 0.138E-03 0.439650 0.915E-03 0.010440 0.220E-04 89960.6333
897 -229.398209 0.137E-03 0.439643 0.914E-03 0.010440 0.219E-04 89986.1114
898 -229.398205 0.137E-03 0.439615 0.913E-03 0.010439 0.219E-04 90002.7815
899 -229.398208 0.137E-03 0.439644 0.913E-03 0.010439 0.219E-04 90031.5285
901 -229.398206 0.137E-03 0.439621 0.911E-03 0.010439 0.219E-04 90092.8760
902 -229.398207 0.137E-03 0.439623 0.910E-03 0.010439 0.219E-04 90122.4073
903 -229.398208 0.137E-03 0.439635 0.909E-03 0.010440 0.218E-04 90142.4648
904 -229.398221 0.137E-03 0.439719 0.912E-03 0.010442 0.219E-04 90175.4436
905 -229.398223 0.137E-03 0.439733 0.911E-03 0.010442 0.219E-04 90224.1369
906 -229.398230 0.137E-03 0.439770 0.911E-03 0.010443 0.219E-04 90299.9164
909 -229.398224 0.137E-03 0.439739 0.909E-03 0.010442 0.218E-04 90320.7270
910 -229.398219 0.137E-03 0.439705 0.909E-03 0.010441 0.218E-04 90355.8465
912 -229.398225 0.136E-03 0.439737 0.903E-03 0.010442 0.217E-04 90381.9583
913 -229.398221 0.136E-03 0.439707 0.902E-03 0.010442 0.217E-04 90401.3138
915 -229.398224 0.135E-03 0.439725 0.901E-03 0.010442 0.216E-04 90419.7148
916 -229.398218 0.135E-03 0.439683 0.901E-03 0.010441 0.216E-04 90447.3588
917 -229.398214 0.135E-03 0.439654 0.900E-03 0.010441 0.216E-04 90454.0987
918 -229.398212 0.135E-03 0.439639 0.899E-03 0.010440 0.216E-04 90539.2987
919 -229.398212 0.135E-03 0.439645 0.898E-03 0.010440 0.216E-04 90585.6381
920 -229.398219 0.135E-03 0.439695 0.899E-03 0.010442 0.216E-04 90613.0146
921 -229.398230 0.135E-03 0.439761 0.900E-03 0.010443 0.216E-04 90651.1533
923 -229.398228 0.135E-03 0.439746 0.900E-03 0.010443 0.216E-04 90719.6623
925 -229.398233 0.135E-03 0.439780 0.900E-03 0.010444 0.216E-04 90733.0550
926 -229.398225 0.136E-03 0.439724 0.901E-03 0.010443 0.216E-04 90765.5138
927 -229.398221 0.135E-03 0.439702 0.900E-03 0.010442 0.216E-04 90814.6414
929 -229.398233 0.135E-03 0.439775 0.900E-03 0.010444 0.216E-04 90861.9160
930 -229.398239 0.135E-03 0.439812 0.900E-03 0.010445 0.216E-04 90881.2982
931 -229.398244 0.135E-03 0.439847 0.900E-03 0.010446 0.216E-04 90913.9788
932 -229.398244 0.135E-03 0.439842 0.899E-03 0.010446 0.216E-04 90922.4290
933 -229.398254 0.135E-03 0.439905 0.900E-03 0.010448 0.216E-04 90982.5494
934 -229.398262 0.135E-03 0.439948 0.900E-03 0.010449 0.216E-04 90996.5764
935 -229.398260 0.135E-03 0.439935 0.899E-03 0.010449 0.216E-04 91020.9715
936 -229.398258 0.135E-03 0.439923 0.898E-03 0.010448 0.216E-04 91087.5645
937 -229.398261 0.135E-03 0.439947 0.898E-03 0.010449 0.216E-04 91137.4870
938 -229.398256 0.135E-03 0.439915 0.897E-03 0.010448 0.216E-04 91152.8207
939 -229.398252 0.135E-03 0.439891 0.897E-03 0.010447 0.216E-04 91177.9673
940 -229.398253 0.135E-03 0.439903 0.896E-03 0.010447 0.215E-04 91192.4896
941 -229.398260 0.135E-03 0.439943 0.896E-03 0.010449 0.216E-04 91202.7103
942 -229.398270 0.135E-03 0.440007 0.897E-03 0.010450 0.216E-04 91223.9488
943 -229.398282 0.135E-03 0.440078 0.899E-03 0.010452 0.216E-04 91285.4814
945 -229.398280 0.135E-03 0.440065 0.897E-03 0.010452 0.216E-04 91343.4412
946 -229.398287 0.135E-03 0.440105 0.897E-03 0.010453 0.216E-04 91408.0976
947 -229.398284 0.135E-03 0.440089 0.896E-03 0.010452 0.216E-04 91426.4621
948 -229.398285 0.135E-03 0.440096 0.895E-03 0.010452 0.216E-04 91468.8827
949 -229.398284 0.135E-03 0.440104 0.895E-03 0.010452 0.215E-04 91499.8049
950 -229.398285 0.135E-03 0.440107 0.894E-03 0.010452 0.215E-04 91544.9976
951 -229.398284 0.135E-03 0.440091 0.893E-03 0.010452 0.215E-04 91595.6295
952 -229.398284 0.134E-03 0.440094 0.892E-03 0.010452 0.215E-04 91633.9165
953 -229.398285 0.134E-03 0.440093 0.891E-03 0.010452 0.215E-04 91634.9900
954 -229.398284 0.134E-03 0.440083 0.890E-03 0.010452 0.214E-04 91685.0186
955 -229.398290 0.134E-03 0.440122 0.890E-03 0.010453 0.214E-04 91698.2320
956 -229.398288 0.134E-03 0.440105 0.889E-03 0.010453 0.214E-04 91707.8090
957 -229.398290 0.134E-03 0.440118 0.888E-03 0.010454 0.214E-04 91731.0404
958 -229.398289 0.134E-03 0.440110 0.888E-03 0.010453 0.214E-04 91773.4220
959 -229.398287 0.134E-03 0.440094 0.887E-03 0.010453 0.214E-04 91822.6492
960 -229.398283 0.134E-03 0.440069 0.886E-03 0.010452 0.213E-04 91828.6701
961 -229.398282 0.133E-03 0.440065 0.885E-03 0.010452 0.213E-04 91844.1960
962 -229.398283 0.133E-03 0.440078 0.884E-03 0.010452 0.213E-04 91910.1639
963 -229.398282 0.133E-03 0.440077 0.884E-03 0.010452 0.213E-04 91911.3563
964 -229.398282 0.133E-03 0.440082 0.883E-03 0.010452 0.213E-04 91918.9225
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.045184879826053E-002
-------
.. >>>>> [ RES MEM : 11.405811 GB ] [ VIRT MEM : 24.035793 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 156007.714236 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 10485751
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 11.405811 GB ] [ VIRT MEM : 24.035793 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 156007.954733 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 10485751
* pt2_n_tasks_max 638
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9127078673032765
Summary at N_det = 10485760
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.33175117
# PT2 -0.06653101 0.00013303
# rPT2 -0.06584283 0.00013166
#
# E+PT2 -229.39828218 0.00013303
# E+rPT2 -229.39759400 0.00013166
# ============ =============================
N_det = 10485760
N_states = 1
* State 1
< S^2 > = 5.276583060420655E-003
E = -229.331751169632
Variance = 0.440082422932018 +/- 8.826294443994756E-004
PT norm = 0.102234283869260 +/- 1.039923944276494E-004
PT2 = -6.653101397722408E-002 +/- 1.330325652657153E-004
rPT2 = -6.584283462527186E-002 +/- 1.316565113161326E-004
E+PT2 = -229.398282183609 +/- 1.330325652657153E-004
E+rPT2 = -229.397594004257 +/- 1.316565113161326E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229763207
Ven = -858.118581703376
Vee = 238.514324980304
Vecp = 0.000000000000000E+000
T = 229.164275790232
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0743 -229.41009336
-0.0830 -229.40800757
-0.0907 -229.40970993
-0.0997 -229.40870919
-0.1091 -229.40830353
-0.1206 -229.40918855
-0.1410 -229.40900651
=========== ===================
* Number of unique alpha determinants 701854
* Number of unique beta determinants 701754
* Saved determinants 20971520
.. >>>>> [ RES MEM : 12.125191 GB ] [ VIRT MEM : 26.183731 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 157255.649197 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) 33.05912890657783
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -229.3317511696 0.005277 0.181E-02
1 -229.3416911153 0.004974 0.178E-03
2 -229.3418800979 0.004979 0.121E-04
3 -229.3419079852 0.005008 0.161E-05
4 -229.3419126687 0.005021 0.318E-06
5 -229.3419136576 0.005022 0.568E-07
6 -229.3419138338 0.005020 0.105E-07
7 -229.3419138681 0.005020 0.193E-08
8 -229.3419138746 0.005020 0.363E-09
9 -229.3419138758 0.005020 0.720E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 33.054077 GB ] [ VIRT MEM : 54.359516 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 168420.776877 s ] [ CPU TIME: ************** s ] <<<<< ..
.. >>>>> [ RES MEM : 11.960270 GB ] [ VIRT MEM : 26.000122 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 168422.487242 s ] [ CPU TIME: ************** s ] <<<<< ..
* Energy of state 1 -229.3419138758030
* S^2 of state 1 0.5020285066354753E-02
* Saved determinants 20971520
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 11.952129 GB ] [ VIRT MEM : 26.000122 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 168546.048522 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 20971499
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 11.413185 GB ] [ VIRT MEM : 24.176880 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 168554.164514 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 20971499
* pt2_n_tasks_max 638
* PT2 Energy denominator -229.3419138758030
.. >>>>> [ RES MEM : 14.592232 GB ] [ VIRT MEM : 27.532356 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 168564.616656 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 20971499
* Number of comb teeth 100
.. >>>>> [ RES MEM : 14.592232 GB ] [ VIRT MEM : 27.532356 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 168565.065375 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 20971499
* pt2_n_tasks_max 638
* Number of tasks 21680403
* Number of fragmented tasks 17482
* Number of threads for PT2 128
* Memory (Gb) 34.37288924951106
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -229.400074 0.313E-02 0.396545 0.201E-01 0.008858 0.498E-03 4430.0654
4 -229.398116 0.300E-02 0.384092 0.192E-01 0.008545 0.478E-03 4686.9150
5 -229.399684 0.282E-02 0.392896 0.173E-01 0.008828 0.471E-03 4944.4480
6 -229.399768 0.227E-02 0.393103 0.139E-01 0.008843 0.379E-03 5196.7651
7 -229.399554 0.191E-02 0.391012 0.118E-01 0.008823 0.318E-03 5391.1337
8 -229.400186 0.177E-02 0.394492 0.108E-01 0.008934 0.298E-03 5620.7655
9 -229.400458 0.158E-02 0.396162 0.962E-02 0.008981 0.265E-03 5824.1749
10 -229.400150 0.144E-02 0.393616 0.894E-02 0.008942 0.240E-03 5876.5303
11 -229.399819 0.134E-02 0.391684 0.829E-02 0.008883 0.224E-03 5933.6773
12 -229.399787 0.122E-02 0.391821 0.756E-02 0.008870 0.204E-03 6066.7670
13 -229.399566 0.114E-02 0.390064 0.717E-02 0.008843 0.190E-03 6114.6910
14 -229.399587 0.106E-02 0.390780 0.666E-02 0.008831 0.176E-03 6270.8054
15 -229.399511 0.988E-03 0.390391 0.622E-02 0.008817 0.164E-03 6417.0787
16 -229.399448 0.925E-03 0.390010 0.583E-02 0.008808 0.154E-03 6446.3890
17 -229.399810 0.940E-03 0.393011 0.625E-02 0.008852 0.150E-03 6466.2827
18 -229.399625 0.905E-03 0.391626 0.605E-02 0.008826 0.144E-03 6590.6518
19 -229.399524 0.861E-03 0.391336 0.573E-02 0.008802 0.138E-03 6742.1440
20 -229.399336 0.839E-03 0.390553 0.549E-02 0.008767 0.136E-03 6921.4318
21 -229.399240 0.803E-03 0.389768 0.528E-02 0.008755 0.130E-03 6929.7404
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1042 -229.399763 0.139E-03 0.393822 0.950E-03 0.008825 0.213E-04 19084.6943
1044 -229.399761 0.138E-03 0.393804 0.949E-03 0.008824 0.212E-04 19101.0996
1047 -229.399770 0.138E-03 0.393876 0.947E-03 0.008826 0.212E-04 19116.9358
1054 -229.399759 0.138E-03 0.393795 0.945E-03 0.008824 0.211E-04 19120.0405
1057 -229.399762 0.137E-03 0.393823 0.943E-03 0.008825 0.211E-04 19123.0347
1058 -229.399764 0.137E-03 0.393831 0.942E-03 0.008825 0.211E-04 19161.2867
1061 -229.399775 0.137E-03 0.393915 0.941E-03 0.008826 0.211E-04 19163.9531
1062 -229.399772 0.137E-03 0.393892 0.941E-03 0.008826 0.210E-04 19169.4735
1067 -229.399762 0.137E-03 0.393816 0.939E-03 0.008824 0.210E-04 19186.6279
1070 -229.399759 0.137E-03 0.393781 0.938E-03 0.008824 0.209E-04 19202.5959
1076 -229.399763 0.136E-03 0.393808 0.933E-03 0.008825 0.208E-04 19205.3593
1077 -229.399767 0.136E-03 0.393829 0.933E-03 0.008826 0.208E-04 19213.2890
1078 -229.399766 0.136E-03 0.393821 0.932E-03 0.008826 0.208E-04 19248.5652
1080 -229.399763 0.136E-03 0.393794 0.930E-03 0.008825 0.208E-04 19254.6747
1085 -229.399766 0.135E-03 0.393820 0.928E-03 0.008826 0.207E-04 19272.1485
1088 -229.399773 0.135E-03 0.393858 0.927E-03 0.008827 0.207E-04 19278.0896
1089 -229.399773 0.135E-03 0.393854 0.926E-03 0.008827 0.207E-04 19284.4669
1096 -229.399770 0.134E-03 0.393843 0.920E-03 0.008826 0.206E-04 19295.4126
1098 -229.399775 0.134E-03 0.393879 0.921E-03 0.008827 0.206E-04 19298.1725
1100 -229.399775 0.134E-03 0.393881 0.920E-03 0.008827 0.205E-04 19324.6097
1101 -229.399773 0.134E-03 0.393872 0.919E-03 0.008827 0.205E-04 19326.1228
1103 -229.399791 0.134E-03 0.393989 0.921E-03 0.008830 0.206E-04 19333.8244
1104 -229.399795 0.134E-03 0.394009 0.921E-03 0.008830 0.206E-04 19338.2674
1109 -229.399791 0.134E-03 0.393989 0.917E-03 0.008829 0.205E-04 19357.3904
1111 -229.399789 0.134E-03 0.393976 0.916E-03 0.008829 0.205E-04 19370.5444
1119 -229.399799 0.134E-03 0.394046 0.915E-03 0.008831 0.205E-04 19375.9137
1122 -229.399806 0.134E-03 0.394092 0.915E-03 0.008832 0.205E-04 19412.6035
1123 -229.399804 0.134E-03 0.394074 0.914E-03 0.008832 0.205E-04 19419.5668
1125 -229.399812 0.133E-03 0.394128 0.914E-03 0.008833 0.205E-04 19423.7721
1127 -229.399816 0.133E-03 0.394156 0.913E-03 0.008833 0.205E-04 19445.3350
1128 -229.399815 0.133E-03 0.394147 0.912E-03 0.008833 0.204E-04 19449.2836
1130 -229.399808 0.133E-03 0.394110 0.911E-03 0.008832 0.204E-04 19455.5191
1141 -229.399799 0.132E-03 0.394041 0.905E-03 0.008831 0.203E-04 19466.1033
1144 -229.399803 0.132E-03 0.394076 0.905E-03 0.008831 0.203E-04 19504.6003
1149 -229.399798 0.132E-03 0.394042 0.903E-03 0.008830 0.202E-04 19507.7067
1152 -229.399791 0.132E-03 0.393990 0.902E-03 0.008829 0.202E-04 19526.7512
1154 -229.399791 0.131E-03 0.393978 0.900E-03 0.008830 0.202E-04 19537.5076
1155 -229.399787 0.131E-03 0.393952 0.900E-03 0.008829 0.202E-04 19541.1682
1163 -229.399797 0.131E-03 0.394001 0.896E-03 0.008831 0.201E-04 19542.7302
1165 -229.399805 0.131E-03 0.394049 0.895E-03 0.008832 0.201E-04 19545.5144
1166 -229.399809 0.131E-03 0.394073 0.895E-03 0.008833 0.201E-04 19577.1502
1167 -229.399811 0.131E-03 0.394089 0.894E-03 0.008833 0.201E-04 19584.3650
1168 -229.399811 0.131E-03 0.394079 0.893E-03 0.008833 0.201E-04 19594.4563
1175 -229.399812 0.130E-03 0.394100 0.892E-03 0.008833 0.200E-04 19615.9469
1176 -229.399814 0.130E-03 0.394113 0.891E-03 0.008833 0.200E-04 19618.1789
1178 -229.399815 0.130E-03 0.394127 0.890E-03 0.008834 0.200E-04 19622.3589
1179 -229.399810 0.130E-03 0.394090 0.890E-03 0.008833 0.200E-04 19625.0801
1188 -229.399811 0.129E-03 0.394087 0.885E-03 0.008833 0.199E-04 19627.2204
1190 -229.399807 0.129E-03 0.394062 0.885E-03 0.008833 0.199E-04 19661.0231
1192 -229.399809 0.129E-03 0.394078 0.885E-03 0.008833 0.199E-04 19675.9318
1193 -229.399809 0.129E-03 0.394074 0.885E-03 0.008833 0.198E-04 19681.4269
1197 -229.399803 0.129E-03 0.394029 0.883E-03 0.008832 0.198E-04 19697.0737
1199 -229.399793 0.129E-03 0.393963 0.883E-03 0.008831 0.198E-04 19711.7900
1207 -229.399800 0.128E-03 0.394003 0.879E-03 0.008832 0.197E-04 19715.4682
1209 -229.399801 0.128E-03 0.394011 0.878E-03 0.008832 0.197E-04 19751.9725
1215 -229.399793 0.128E-03 0.393951 0.875E-03 0.008831 0.196E-04 19753.2354
1216 -229.399791 0.128E-03 0.393939 0.874E-03 0.008830 0.196E-04 19761.6347
1218 -229.399793 0.128E-03 0.393954 0.873E-03 0.008831 0.196E-04 19765.7617
1225 -229.399800 0.127E-03 0.393995 0.872E-03 0.008832 0.195E-04 19781.0906
1226 -229.399798 0.127E-03 0.393983 0.871E-03 0.008832 0.195E-04 19784.1305
1228 -229.399802 0.127E-03 0.394013 0.870E-03 0.008832 0.195E-04 19793.4199
1229 -229.399805 0.127E-03 0.394035 0.870E-03 0.008833 0.195E-04 19796.1617
1238 -229.399810 0.127E-03 0.394062 0.867E-03 0.008834 0.195E-04 19810.2909
1239 -229.399815 0.127E-03 0.394098 0.867E-03 0.008835 0.195E-04 19836.1772
1242 -229.399819 0.126E-03 0.394125 0.866E-03 0.008835 0.194E-04 19847.1068
1243 -229.399816 0.126E-03 0.394110 0.865E-03 0.008835 0.194E-04 19848.2915
1246 -229.399821 0.126E-03 0.394134 0.862E-03 0.008836 0.193E-04 19866.4725
1247 -229.399815 0.126E-03 0.394098 0.862E-03 0.008835 0.193E-04 19868.0481
1248 -229.399812 0.126E-03 0.394077 0.861E-03 0.008834 0.193E-04 19871.2312
1252 -229.399813 0.126E-03 0.394082 0.860E-03 0.008834 0.193E-04 19880.4351
1261 -229.399803 0.125E-03 0.394011 0.857E-03 0.008833 0.192E-04 19887.8316
1262 -229.399799 0.125E-03 0.393985 0.857E-03 0.008832 0.192E-04 19920.1332
1267 -229.399794 0.125E-03 0.393939 0.856E-03 0.008832 0.192E-04 19933.8650
1272 -229.399791 0.125E-03 0.393925 0.853E-03 0.008831 0.192E-04 19952.2953
1273 -229.399794 0.125E-03 0.393952 0.853E-03 0.008832 0.192E-04 19960.1762
1274 -229.399790 0.125E-03 0.393923 0.853E-03 0.008831 0.191E-04 19967.0540
1281 -229.399790 0.124E-03 0.393924 0.850E-03 0.008831 0.191E-04 19968.6278
1283 -229.399791 0.124E-03 0.393929 0.850E-03 0.008831 0.191E-04 20004.1266
1286 -229.399788 0.124E-03 0.393912 0.848E-03 0.008830 0.190E-04 20017.7522
1287 -229.399788 0.124E-03 0.393910 0.847E-03 0.008831 0.190E-04 20018.7824
1293 -229.399785 0.123E-03 0.393882 0.844E-03 0.008830 0.190E-04 20033.6541
1295 -229.399786 0.123E-03 0.393888 0.844E-03 0.008830 0.189E-04 20039.6583
1296 -229.399796 0.124E-03 0.393954 0.846E-03 0.008832 0.190E-04 20044.4132
1297 -229.399797 0.123E-03 0.393960 0.845E-03 0.008832 0.190E-04 20051.9486
1304 -229.399798 0.123E-03 0.393963 0.843E-03 0.008832 0.189E-04 20088.3128
1311 -229.399791 0.123E-03 0.393913 0.839E-03 0.008831 0.189E-04 20109.4468
1318 -229.399786 0.122E-03 0.393892 0.836E-03 0.008830 0.188E-04 20129.3321
1323 -229.399787 0.122E-03 0.393880 0.835E-03 0.008831 0.188E-04 20134.8156
1324 -229.399788 0.122E-03 0.393898 0.834E-03 0.008831 0.188E-04 20136.8282
1334 -229.399792 0.121E-03 0.393941 0.829E-03 0.008831 0.187E-04 20142.4180
1337 -229.399786 0.121E-03 0.393924 0.825E-03 0.008830 0.186E-04 20171.1174
1340 -229.399784 0.120E-03 0.393908 0.824E-03 0.008830 0.185E-04 20192.7771
1343 -229.399775 0.120E-03 0.393847 0.823E-03 0.008828 0.185E-04 20194.1682
1346 -229.399769 0.120E-03 0.393805 0.822E-03 0.008827 0.185E-04 20202.2074
1347 -229.399770 0.120E-03 0.393814 0.821E-03 0.008827 0.185E-04 20206.9636
1349 -229.399765 0.120E-03 0.393773 0.821E-03 0.008827 0.184E-04 20218.5703
1350 -229.399766 0.120E-03 0.393776 0.820E-03 0.008827 0.184E-04 20221.6330
1362 -229.399752 0.119E-03 0.393678 0.816E-03 0.008825 0.183E-04 20224.8426
1365 -229.399751 0.119E-03 0.393684 0.815E-03 0.008824 0.183E-04 20260.1994
1369 -229.399739 0.119E-03 0.393604 0.814E-03 0.008823 0.183E-04 20274.4419
1370 -229.399748 0.119E-03 0.393665 0.815E-03 0.008824 0.183E-04 20278.5497
1372 -229.399744 0.119E-03 0.393633 0.815E-03 0.008824 0.183E-04 20294.7106
1375 -229.399743 0.119E-03 0.393631 0.814E-03 0.008823 0.183E-04 20306.1254
1386 -229.399735 0.118E-03 0.393584 0.809E-03 0.008822 0.182E-04 20342.5565
1387 -229.399734 0.118E-03 0.393577 0.808E-03 0.008822 0.182E-04 20344.6638
1393 -229.399736 0.118E-03 0.393596 0.807E-03 0.008822 0.182E-04 20361.2747
1394 -229.399737 0.118E-03 0.393603 0.806E-03 0.008822 0.182E-04 20362.9736
1399 -229.399726 0.118E-03 0.393530 0.805E-03 0.008820 0.181E-04 20378.1330
1400 -229.399727 0.118E-03 0.393543 0.804E-03 0.008820 0.181E-04 20385.6025
1402 -229.399734 0.118E-03 0.393595 0.804E-03 0.008822 0.181E-04 20391.0056
1413 -229.399732 0.117E-03 0.393581 0.801E-03 0.008821 0.180E-04 20393.1143
1414 -229.399741 0.117E-03 0.393639 0.802E-03 0.008823 0.181E-04 20399.1494
1416 -229.399743 0.117E-03 0.393643 0.801E-03 0.008823 0.181E-04 20430.2517
1421 -229.399741 0.117E-03 0.393634 0.800E-03 0.008823 0.180E-04 20447.1143
1429 -229.399747 0.117E-03 0.393672 0.798E-03 0.008824 0.180E-04 20463.3396
1430 -229.399753 0.117E-03 0.393706 0.798E-03 0.008825 0.180E-04 20475.3131
1442 -229.399761 0.116E-03 0.393749 0.789E-03 0.008826 0.178E-04 20480.5645
1443 -229.399762 0.116E-03 0.393751 0.788E-03 0.008827 0.178E-04 20521.3201
1460 -229.399768 0.115E-03 0.393788 0.784E-03 0.008828 0.177E-04 20525.0288
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
8.827215900209604E-003
-------
.. >>>>> [ RES MEM : 17.873199 GB ] [ VIRT MEM : 31.683228 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 189168.403173 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 20971499
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 17.873199 GB ] [ VIRT MEM : 31.683228 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 189168.875258 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 20971499
* pt2_n_tasks_max 638
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9241400933774729
Summary at N_det = 20971520
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.34191388
# PT2 -0.05785231 0.00011460
# rPT2 -0.05734610 0.00011360
#
# E+PT2 -229.39976618 0.00011460
# E+rPT2 -229.39925997 0.00011360
# ============ =============================
N_det = 20971520
N_states = 1
* State 1
< S^2 > = 5.020285066354753E-003
E = -229.341913875803
Variance = 0.393777903062353 +/- 7.819116052544204E-004
PT norm = 9.395326444679612E-002 +/- 9.396020047149252E-005
PT2 = -5.785230558348604E-002 +/- 1.145977769607219E-004
rPT2 = -5.734609918494569E-002 +/- 1.135950489385465E-004
E+PT2 = -229.399766181386 +/- 1.145977769607219E-004
E+rPT2 = -229.399259974988 +/- 1.135950489385465E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229763207
Ven = -858.127055063574
Vee = 238.490816061877
Vecp = 0.000000000000000E+000
T = 229.186095362687
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0658 -229.41050393
-0.0743 -229.41031703
-0.0830 -229.40908286
-0.0907 -229.40983447
-0.0997 -229.40914710
-0.1091 -229.40876954
-0.1206 -229.40931933
=========== ===================
* Number of unique alpha determinants 1190615
* Number of unique beta determinants 1191151
* Saved determinants 41943040
.. >>>>> [ RES MEM : 23.123280 GB ] [ VIRT MEM : 39.317867 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 190083.717160 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) 65.00241658091545
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -229.3419138758 0.005020 0.171E-02
1 -229.3517287670 0.004702 0.138E-03
2 -229.3519043201 0.004605 0.101E-04
3 -229.3519311357 0.004607 0.120E-05
4 -229.3519354365 0.004600 0.263E-06
5 -229.3519363170 0.004591 0.503E-07
6 -229.3519364814 0.004586 0.109E-07
7 -229.3519365162 0.004585 0.240E-08
8 -229.3519365238 0.004585 0.478E-09
9 -229.3519365254 0.004585 0.965E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 65.107952 GB ] [ VIRT MEM : 95.690262 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 195127.727166 s ] [ CPU TIME: ************** s ] <<<<< ..
.. >>>>> [ RES MEM : 22.920395 GB ] [ VIRT MEM : 38.971493 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 195131.077916 s ] [ CPU TIME: ************** s ] <<<<< ..
* Energy of state 1 -229.3519365253989
* S^2 of state 1 0.4584823917695383E-02
* Saved determinants 41943040
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 22.912312 GB ] [ VIRT MEM : 38.971493 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 195387.071783 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41942995
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 21.592007 GB ] [ VIRT MEM : 35.308357 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 195400.685187 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41942995
* pt2_n_tasks_max 638
* PT2 Energy denominator -229.3519365253989
.. >>>>> [ RES MEM : 27.933826 GB ] [ VIRT MEM : 42.003677 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 195419.603153 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41942995
* Number of comb teeth 100
.. >>>>> [ RES MEM : 27.933826 GB ] [ VIRT MEM : 42.003677 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 195420.479593 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41942995
* pt2_n_tasks_max 638
* Number of tasks 42666497
* Number of fragmented tasks 17937
* Number of threads for PT2 128
* Memory (Gb) 36.65960717070848
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -229.403890 0.515E-02 0.359360 0.329E-01 0.007802 0.834E-03 2231.0311
4 -229.403574 0.348E-02 0.359320 0.221E-01 0.007706 0.569E-03 2770.8613
5 -229.403767 0.264E-02 0.360093 0.167E-01 0.007746 0.432E-03 3283.8353
6 -229.401967 0.285E-02 0.348287 0.183E-01 0.007466 0.457E-03 3774.2462
7 -229.401305 0.248E-02 0.343638 0.161E-01 0.007372 0.395E-03 4163.4093
8 -229.401850 0.221E-02 0.348410 0.147E-01 0.007428 0.345E-03 4652.5619
9 -229.402773 0.216E-02 0.354564 0.144E-01 0.007573 0.338E-03 5081.5327
10 -229.402729 0.193E-02 0.355258 0.128E-01 0.007546 0.303E-03 5219.1603
11 -229.402352 0.178E-02 0.352453 0.119E-01 0.007492 0.279E-03 5335.5212
12 -229.402808 0.169E-02 0.355451 0.113E-01 0.007561 0.264E-03 5673.0834
13 -229.402554 0.157E-02 0.353733 0.105E-01 0.007522 0.246E-03 5768.1737
14 -229.401961 0.157E-02 0.349714 0.105E-01 0.007431 0.245E-03 6077.5067
15 -229.401795 0.147E-02 0.348402 0.988E-02 0.007409 0.229E-03 6269.1310
16 -229.401789 0.138E-02 0.348169 0.923E-02 0.007413 0.214E-03 6295.1501
17 -229.402092 0.133E-02 0.350416 0.896E-02 0.007454 0.205E-03 6394.4381
18 -229.402130 0.125E-02 0.351398 0.850E-02 0.007447 0.193E-03 6630.4407
19 -229.402257 0.119E-02 0.352699 0.814E-02 0.007459 0.183E-03 6957.2592
20 -229.402795 0.125E-02 0.356389 0.857E-02 0.007539 0.192E-03 7312.9408
21 -229.402864 0.119E-02 0.357292 0.821E-02 0.007540 0.182E-03 7342.0388
22 -229.402649 0.116E-02 0.356206 0.790E-02 0.007499 0.178E-03 7492.0672
23 -229.402950 0.115E-02 0.358196 0.781E-02 0.007547 0.177E-03 7607.6264
24 -229.402557 0.117E-02 0.355459 0.796E-02 0.007490 0.179E-03 7796.0018
25 -229.402440 0.112E-02 0.354483 0.770E-02 0.007476 0.172E-03 7893.0285
26 -229.402365 0.108E-02 0.353684 0.744E-02 0.007471 0.165E-03 7923.8727
27 -229.402514 0.105E-02 0.355195 0.731E-02 0.007483 0.160E-03 8219.7600
28 -229.402341 0.103E-02 0.354287 0.710E-02 0.007451 0.157E-03 8509.1413
29 -229.402045 0.104E-02 0.352398 0.711E-02 0.007404 0.159E-03 8773.3216
30 -229.401941 0.101E-02 0.351700 0.690E-02 0.007388 0.154E-03 9052.2694
31 -229.401688 0.100E-02 0.349830 0.694E-02 0.007351 0.154E-03 9119.5265
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1592 -229.401410 0.118E-03 0.347306 0.835E-03 0.007322 0.177E-04 35245.8087
1598 -229.401402 0.118E-03 0.347251 0.832E-03 0.007320 0.177E-04 35266.6938
1599 -229.401400 0.118E-03 0.347238 0.832E-03 0.007320 0.177E-04 35267.8765
1608 -229.401402 0.117E-03 0.347283 0.827E-03 0.007320 0.176E-04 35301.2458
1609 -229.401402 0.117E-03 0.347278 0.826E-03 0.007320 0.175E-04 35306.4018
1611 -229.401400 0.117E-03 0.347261 0.826E-03 0.007320 0.175E-04 35321.8811
1612 -229.401400 0.117E-03 0.347269 0.825E-03 0.007320 0.175E-04 35345.0609
1621 -229.401391 0.116E-03 0.347208 0.821E-03 0.007318 0.174E-04 35383.7403
1626 -229.401396 0.116E-03 0.347231 0.820E-03 0.007319 0.174E-04 35419.7191
1630 -229.401394 0.116E-03 0.347227 0.819E-03 0.007319 0.174E-04 35436.6070
1635 -229.401389 0.116E-03 0.347193 0.820E-03 0.007318 0.174E-04 35463.2571
1636 -229.401389 0.116E-03 0.347189 0.819E-03 0.007318 0.174E-04 35472.0522
1640 -229.401392 0.116E-03 0.347211 0.818E-03 0.007319 0.174E-04 35497.6403
1644 -229.401389 0.116E-03 0.347191 0.817E-03 0.007318 0.173E-04 35505.4117
1645 -229.401391 0.116E-03 0.347203 0.816E-03 0.007318 0.173E-04 35516.9830
1652 -229.401382 0.116E-03 0.347137 0.815E-03 0.007317 0.173E-04 35548.9040
1662 -229.401387 0.115E-03 0.347180 0.814E-03 0.007318 0.173E-04 35585.2627
1665 -229.401391 0.115E-03 0.347202 0.814E-03 0.007319 0.173E-04 35611.3377
1671 -229.401390 0.115E-03 0.347182 0.812E-03 0.007319 0.172E-04 35626.0562
1674 -229.401380 0.115E-03 0.347109 0.812E-03 0.007317 0.172E-04 35637.9189
1681 -229.401373 0.115E-03 0.347055 0.810E-03 0.007316 0.172E-04 35660.1349
1683 -229.401370 0.115E-03 0.347037 0.810E-03 0.007316 0.172E-04 35669.7063
1684 -229.401372 0.115E-03 0.347051 0.809E-03 0.007316 0.172E-04 35685.6426
1690 -229.401369 0.114E-03 0.347034 0.808E-03 0.007315 0.171E-04 35710.0625
1695 -229.401367 0.114E-03 0.347018 0.806E-03 0.007315 0.171E-04 35749.4219
1699 -229.401377 0.114E-03 0.347091 0.806E-03 0.007317 0.171E-04 35765.6002
1701 -229.401371 0.114E-03 0.347045 0.805E-03 0.007316 0.171E-04 35774.2612
1705 -229.401358 0.114E-03 0.346962 0.805E-03 0.007314 0.171E-04 35793.1041
1710 -229.401343 0.114E-03 0.346854 0.804E-03 0.007312 0.171E-04 35804.5363
1714 -229.401341 0.114E-03 0.346828 0.804E-03 0.007311 0.171E-04 35823.8658
1715 -229.401342 0.114E-03 0.346837 0.804E-03 0.007312 0.171E-04 35835.5208
1716 -229.401340 0.114E-03 0.346827 0.804E-03 0.007311 0.171E-04 35839.5189
1719 -229.401342 0.114E-03 0.346837 0.802E-03 0.007312 0.170E-04 35850.6019
1723 -229.401342 0.114E-03 0.346833 0.801E-03 0.007312 0.170E-04 35874.5816
1730 -229.401340 0.113E-03 0.346823 0.798E-03 0.007311 0.169E-04 35915.8221
1734 -229.401338 0.113E-03 0.346808 0.795E-03 0.007311 0.169E-04 35931.2059
1737 -229.401338 0.113E-03 0.346818 0.793E-03 0.007311 0.168E-04 35939.2563
1741 -229.401336 0.112E-03 0.346798 0.792E-03 0.007311 0.168E-04 35958.4754
1743 -229.401341 0.112E-03 0.346837 0.792E-03 0.007311 0.168E-04 35970.6073
1748 -229.401349 0.112E-03 0.346896 0.792E-03 0.007312 0.168E-04 35989.8636
1752 -229.401344 0.112E-03 0.346862 0.791E-03 0.007312 0.168E-04 36006.2210
1753 -229.401351 0.112E-03 0.346903 0.791E-03 0.007313 0.168E-04 36009.6642
1755 -229.401350 0.112E-03 0.346900 0.791E-03 0.007313 0.168E-04 36014.7503
1763 -229.401360 0.112E-03 0.346974 0.790E-03 0.007314 0.168E-04 36040.9849
1769 -229.401354 0.112E-03 0.346935 0.788E-03 0.007313 0.167E-04 36079.4610
1771 -229.401357 0.112E-03 0.346947 0.787E-03 0.007314 0.167E-04 36095.1414
1772 -229.401358 0.112E-03 0.346958 0.787E-03 0.007314 0.167E-04 36104.3923
1777 -229.401355 0.111E-03 0.346944 0.786E-03 0.007313 0.167E-04 36127.0996
1781 -229.401366 0.112E-03 0.347005 0.786E-03 0.007315 0.167E-04 36139.5048
1785 -229.401366 0.112E-03 0.347005 0.786E-03 0.007315 0.167E-04 36155.1592
1787 -229.401364 0.111E-03 0.346989 0.786E-03 0.007315 0.167E-04 36173.1750
1789 -229.401366 0.111E-03 0.347002 0.785E-03 0.007315 0.167E-04 36196.6604
1795 -229.401369 0.111E-03 0.347029 0.783E-03 0.007315 0.166E-04 36208.3195
1805 -229.401374 0.111E-03 0.347053 0.780E-03 0.007317 0.166E-04 36257.6580
1807 -229.401370 0.111E-03 0.347016 0.780E-03 0.007316 0.166E-04 36268.9948
1810 -229.401370 0.111E-03 0.347015 0.779E-03 0.007316 0.166E-04 36271.4475
1814 -229.401381 0.111E-03 0.347080 0.778E-03 0.007318 0.166E-04 36292.0591
1818 -229.401381 0.110E-03 0.347085 0.777E-03 0.007318 0.165E-04 36301.1398
1822 -229.401383 0.110E-03 0.347089 0.776E-03 0.007318 0.165E-04 36319.8723
1823 -229.401384 0.110E-03 0.347096 0.775E-03 0.007318 0.165E-04 36347.4708
1829 -229.401374 0.110E-03 0.347028 0.774E-03 0.007317 0.165E-04 36365.0964
1834 -229.401379 0.110E-03 0.347072 0.773E-03 0.007317 0.164E-04 36371.8211
1847 -229.401376 0.109E-03 0.347047 0.768E-03 0.007317 0.163E-04 36423.0770
1849 -229.401373 0.109E-03 0.347023 0.768E-03 0.007317 0.163E-04 36434.9673
1853 -229.401374 0.109E-03 0.347036 0.767E-03 0.007317 0.163E-04 36458.0465
1855 -229.401382 0.109E-03 0.347087 0.767E-03 0.007318 0.163E-04 36466.2232
1860 -229.401381 0.109E-03 0.347095 0.765E-03 0.007318 0.163E-04 36481.1664
1864 -229.401381 0.109E-03 0.347087 0.764E-03 0.007318 0.163E-04 36505.6836
1867 -229.401379 0.108E-03 0.347072 0.760E-03 0.007317 0.161E-04 36510.4185
1871 -229.401374 0.108E-03 0.347045 0.759E-03 0.007317 0.161E-04 36531.0281
1874 -229.401369 0.108E-03 0.347007 0.758E-03 0.007316 0.161E-04 36536.8753
1886 -229.401369 0.107E-03 0.346996 0.756E-03 0.007316 0.161E-04 36588.9727
1888 -229.401375 0.107E-03 0.347035 0.757E-03 0.007317 0.161E-04 36597.8267
1894 -229.401374 0.107E-03 0.347045 0.755E-03 0.007317 0.160E-04 36623.7916
1896 -229.401372 0.107E-03 0.347035 0.754E-03 0.007317 0.160E-04 36633.5538
1899 -229.401370 0.107E-03 0.347021 0.753E-03 0.007316 0.160E-04 36656.6478
1906 -229.401377 0.107E-03 0.347072 0.752E-03 0.007317 0.160E-04 36674.7928
1912 -229.401378 0.106E-03 0.347085 0.751E-03 0.007317 0.159E-04 36696.5620
1913 -229.401376 0.106E-03 0.347077 0.750E-03 0.007317 0.159E-04 36700.0327
1925 -229.401388 0.106E-03 0.347150 0.748E-03 0.007319 0.159E-04 36765.8854
1928 -229.401387 0.106E-03 0.347150 0.747E-03 0.007319 0.159E-04 36767.9041
1935 -229.401399 0.106E-03 0.347226 0.748E-03 0.007320 0.159E-04 36795.1158
1946 -229.401395 0.106E-03 0.347185 0.748E-03 0.007320 0.158E-04 36819.7295
1949 -229.401397 0.106E-03 0.347202 0.747E-03 0.007320 0.158E-04 36838.9722
1950 -229.401392 0.106E-03 0.347167 0.747E-03 0.007320 0.158E-04 36840.7636
1957 -229.401391 0.106E-03 0.347175 0.745E-03 0.007319 0.158E-04 36860.1290
1958 -229.401395 0.106E-03 0.347204 0.745E-03 0.007320 0.158E-04 36871.4487
1975 -229.401394 0.105E-03 0.347206 0.744E-03 0.007319 0.157E-04 36939.7137
1986 -229.401387 0.105E-03 0.347156 0.741E-03 0.007318 0.157E-04 36960.5703
1987 -229.401383 0.105E-03 0.347131 0.741E-03 0.007318 0.157E-04 36962.7310
1994 -229.401370 0.105E-03 0.347037 0.740E-03 0.007316 0.157E-04 36987.4142
2000 -229.401367 0.105E-03 0.347014 0.740E-03 0.007316 0.156E-04 37013.1002
2009 -229.401369 0.104E-03 0.347023 0.737E-03 0.007316 0.156E-04 37024.8517
2013 -229.401373 0.104E-03 0.347060 0.736E-03 0.007317 0.156E-04 37036.3287
2027 -229.401373 0.104E-03 0.347055 0.734E-03 0.007317 0.155E-04 37096.7161
2028 -229.401371 0.104E-03 0.347040 0.733E-03 0.007316 0.155E-04 37099.6145
2029 -229.401372 0.104E-03 0.347051 0.733E-03 0.007316 0.155E-04 37102.6930
2034 -229.401369 0.104E-03 0.347030 0.732E-03 0.007316 0.155E-04 37124.2043
2035 -229.401370 0.104E-03 0.347035 0.731E-03 0.007316 0.155E-04 37126.4508
2045 -229.401372 0.103E-03 0.347040 0.729E-03 0.007316 0.154E-04 37151.1837
2047 -229.401368 0.103E-03 0.347020 0.728E-03 0.007316 0.154E-04 37169.2734
2050 -229.401368 0.103E-03 0.347017 0.727E-03 0.007316 0.154E-04 37177.4211
2052 -229.401368 0.103E-03 0.347022 0.726E-03 0.007316 0.154E-04 37188.1491
2054 -229.401370 0.103E-03 0.347034 0.726E-03 0.007316 0.154E-04 37198.4202
2068 -229.401374 0.103E-03 0.347040 0.725E-03 0.007317 0.154E-04 37200.3761
2069 -229.401376 0.103E-03 0.347053 0.725E-03 0.007318 0.154E-04 37268.0570
2070 -229.401374 0.103E-03 0.347034 0.725E-03 0.007317 0.154E-04 37277.3204
2078 -229.401389 0.103E-03 0.347139 0.726E-03 0.007320 0.154E-04 37294.9055
2087 -229.401382 0.103E-03 0.347090 0.724E-03 0.007319 0.153E-04 37317.1882
2090 -229.401378 0.102E-03 0.347067 0.723E-03 0.007318 0.153E-04 37335.4364
2093 -229.401376 0.102E-03 0.347051 0.722E-03 0.007317 0.153E-04 37344.3181
2095 -229.401377 0.102E-03 0.347057 0.721E-03 0.007318 0.153E-04 37352.6861
2097 -229.401373 0.102E-03 0.347035 0.721E-03 0.007317 0.153E-04 37362.3310
2118 -229.401368 0.102E-03 0.347011 0.717E-03 0.007316 0.152E-04 37429.3804
2119 -229.401368 0.102E-03 0.347010 0.716E-03 0.007316 0.152E-04 37432.2616
2121 -229.401366 0.101E-03 0.347002 0.716E-03 0.007316 0.152E-04 37439.1936
2124 -229.401365 0.101E-03 0.346995 0.715E-03 0.007316 0.152E-04 37456.4306
2125 -229.401365 0.101E-03 0.346990 0.715E-03 0.007316 0.151E-04 37464.3010
2132 -229.401358 0.101E-03 0.346943 0.714E-03 0.007315 0.151E-04 37484.4618
2136 -229.401360 0.101E-03 0.346961 0.713E-03 0.007315 0.151E-04 37495.1288
2137 -229.401363 0.101E-03 0.346984 0.713E-03 0.007315 0.151E-04 37497.7676
2139 -229.401357 0.101E-03 0.346949 0.713E-03 0.007314 0.151E-04 37511.7856
2143 -229.401355 0.101E-03 0.346934 0.712E-03 0.007314 0.151E-04 37513.2732
2146 -229.401354 0.101E-03 0.346929 0.711E-03 0.007314 0.151E-04 37523.4729
2164 -229.401346 0.100E-03 0.346870 0.707E-03 0.007313 0.150E-04 37532.2367
2165 -229.401345 0.100E-03 0.346862 0.707E-03 0.007312 0.150E-04 37596.9279
2166 -229.401349 0.100E-03 0.346888 0.707E-03 0.007313 0.150E-04 37598.2936
2169 -229.401348 0.100E-03 0.346889 0.706E-03 0.007313 0.150E-04 37603.6938
2175 -229.401348 0.999E-04 0.346890 0.704E-03 0.007313 0.149E-04 37623.5306
2177 -229.401342 0.999E-04 0.346845 0.705E-03 0.007312 0.149E-04 37640.8526
2184 -229.401345 0.997E-04 0.346852 0.703E-03 0.007313 0.149E-04 37648.1741
2187 -229.401350 0.996E-04 0.346884 0.702E-03 0.007313 0.149E-04 37678.9660
2196 -229.401350 0.994E-04 0.346879 0.700E-03 0.007314 0.149E-04 37688.7265
2220 -229.401344 0.985E-04 0.346835 0.694E-03 0.007313 0.147E-04 37693.8070
2221 -229.401342 0.985E-04 0.346823 0.694E-03 0.007312 0.147E-04 37779.5746
2247 -229.401341 0.976E-04 0.346827 0.688E-03 0.007312 0.146E-04 37786.1973
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
7.310697851504682E-003
-------
.. >>>>> [ RES MEM : 29.651493 GB ] [ VIRT MEM : 45.740704 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 233494.634521 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41942995
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 29.651493 GB ] [ VIRT MEM : 45.740704 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 233495.597066 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41942995
* pt2_n_tasks_max 638
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9352784597008040
Summary at N_det = 41943040
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.35193653
# PT2 -0.04939548 0.00009747
# rPT2 -0.04903698 0.00009676
#
# E+PT2 -229.40133200 0.00009747
# E+rPT2 -229.40097351 0.00009676
# ============ =============================
N_det = 41943040
N_states = 1
* State 1
< S^2 > = 4.584823917695383E-003
E = -229.351936525399
Variance = 0.346760994749850 +/- 6.868754705575541E-004
PT norm = 8.550261897453600E-002 +/- 8.523175239126253E-005
PT2 = -4.939547718166457E-002 +/- 9.747088117120019E-005
rPT2 = -4.903698261819346E-002 +/- 9.676347265952406E-005
E+PT2 = -229.401332002581 +/- 9.747088117120019E-005
E+rPT2 = -229.400973508017 +/- 9.676347265952406E-005
-----
Energy components
=================
State 1
---------
Vnn = 161.108229763207
Ven = -858.133209737990
Vee = 238.466191199443
Vecp = 0.000000000000000E+000
T = 229.206852249941
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0573 -229.41108607
-0.0658 -229.41081910
-0.0743 -229.41060677
-0.0830 -229.40976808
-0.0907 -229.41010990
-0.0997 -229.40958087
-0.1091 -229.40923009
=========== ===================
* Number of unique alpha determinants 2040436
* Number of unique beta determinants 2041267
* Saved determinants 83886080
.. >>>>> [ RES MEM : 44.112999 GB ] [ VIRT MEM : 63.806740 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 236282.125231 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) 128.2146193832159
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -229.3519365254 0.004585 0.156E-02
1 -229.3612505234 0.003964 0.190E-03
2 -229.3614474405 0.003984 0.142E-04
3 -229.3614808491 0.003991 0.137E-05
4 -229.3614853125 0.003993 0.299E-06
5 -229.3614863467 0.003989 0.584E-07
6 -229.3614865493 0.003985 0.134E-07
7 -229.3614865956 0.003984 0.307E-08
8 -229.3614866065 0.003984 0.670E-09
9 -229.3614866089 0.003984 0.145E-09
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