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Ec/thiophene/cc-pvdz/thiophene.fci.out
Mickaël Véril d60a5b1a2c Update outputs
2020-11-16 09:46:09 +01:00

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Date: 15/11/2020 18:41:56
===============
Quantum Package
===============
Git Commit: Fix space in size for EZFIO.cfg
Git Date : Fri Oct 16 14:24:01 2020 +0200
Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
EZFIO Dir : thiophene
Task server running : tcp://172.28.1.51:41279
* mo_num 94
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.010895 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.040304 s ] [ CPU TIME: 2.689040 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.010895 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.054752 s ] [ CPU TIME: 3.641513 s ] <<<<< ..
* N_int 2
MO map initialized: 9970345
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.011086 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.058567 s ] [ CPU TIME: 3.898897 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011086 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.060371 s ] [ CPU TIME: 4.023657 s ] <<<<< ..
AO map initialized : 12253725
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.011356 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.074762 s ] [ CPU TIME: 5.002868 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011387 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.078459 s ] [ CPU TIME: 5.253590 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.011421 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.083690 s ] [ CPU TIME: 5.560847 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.011471 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.088199 s ] [ CPU TIME: 5.822178 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.011688 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.103168 s ] [ CPU TIME: 6.846971 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.011688 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.104326 s ] [ CPU TIME: 6.927334 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.013161 GB ] [ VIRT MEM : 5.002678 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.224648 s ] [ CPU TIME: 12.723538 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.013298 GB ] [ VIRT MEM : 5.002678 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.247983 s ] [ CPU TIME: 14.261739 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.013325 GB ] [ VIRT MEM : 5.002678 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.265985 s ] [ CPU TIME: 15.464629 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.013336 GB ] [ VIRT MEM : 5.002678 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.284809 s ] [ CPU TIME: 16.740796 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 1.234796 -0.052169
C 6.000000 0.000000 -1.234796 -0.052169
C 6.000000 0.000000 0.711065 -1.313935
C 6.000000 0.000000 -0.711065 -1.313935
S 16.000000 0.000000 0.000000 1.149641
H 1.000000 0.000000 2.270319 0.235893
H 1.000000 0.000000 -2.270319 0.235893
H 1.000000 0.000000 1.316382 -2.205444
H 1.000000 0.000000 -1.316382 -2.205444
================ ============ ============ ============ ============
Sorting the map
AO integrals provided:
Size of AO map : 75.5437183380127 MB
Number of AO integrals : 6433296
cpu time : 430.545552000000 s
wall time : 6.59645509719849 s ( x 65.2692310727398 )
AO -> MO integrals transformation
---------------------------------
Read mo_coef
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.095631 GB ] [ VIRT MEM : 5.153229 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.723764 s ] [ CPU TIME: 437.889088 s ] <<<<< ..
Buffers : 28.68890 MB / core
5.050505 % in 3.72962784767151 s 102.515827178955 MB
Molecular integrals provided:
Size of MO map 102.465034484863 MB
Number of MO integrals: 5261856
cpu time : 298.627987000000 s
wall time : 4.53841590881348 s ( x 65.8000485191480 )
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.636028 GB ] [ VIRT MEM : 5.756962 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.242014 s ] [ CPU TIME: 736.282303 s ] <<<<< ..
* mo_label Canonical
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.636028 GB ] [ VIRT MEM : 5.756962 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.287651 s ] [ CPU TIME: 739.469006 s ] <<<<< ..
* Number of determinants 1
* Dimension of the psi arrays 100000
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.636753 GB ] [ VIRT MEM : 5.756962 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.313369 s ] [ CPU TIME: 741.266991 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.636753 GB ] [ VIRT MEM : 5.756962 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.314139 s ] [ CPU TIME: 741.321416 s ] <<<<< ..
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 0.639771 GB ] [ VIRT MEM : 5.759949 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.384019 s ] [ CPU TIME: 746.270340 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.639908 GB ] [ VIRT MEM : 5.759949 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.518224 s ] [ CPU TIME: 754.313863 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 0.639908 GB ] [ VIRT MEM : 5.759949 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.519013 s ] [ CPU TIME: 754.370482 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.640377 GB ] [ VIRT MEM : 5.762936 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.520144 s ] [ CPU TIME: 754.444950 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 0.652218 GB ] [ VIRT MEM : 5.786396 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.522611 s ] [ CPU TIME: 754.617687 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.652218 GB ] [ VIRT MEM : 5.786396 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.523391 s ] [ CPU TIME: 754.673453 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 0.652218 GB ] [ VIRT MEM : 5.786396 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.539262 s ] [ CPU TIME: 755.797584 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 0.652218 GB ] [ VIRT MEM : 5.786396 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.540028 s ] [ CPU TIME: 755.852406 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 1.377731 GB ] [ VIRT MEM : 7.673794 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.015089 s ] [ CPU TIME: 784.859266 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 1.377731 GB ] [ VIRT MEM : 7.673794 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.030092 s ] [ CPU TIME: 785.174770 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.382431 GB ] [ VIRT MEM : 7.740013 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.053511 s ] [ CPU TIME: 786.700613 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.382431 GB ] [ VIRT MEM : 7.740013 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.054890 s ] [ CPU TIME: 786.796248 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 1.383133 GB ] [ VIRT MEM : 7.740013 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.124214 s ] [ CPU TIME: 787.777635 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.383133 GB ] [ VIRT MEM : 7.740013 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.136024 s ] [ CPU TIME: 788.613428 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 1.383293 GB ] [ VIRT MEM : 7.740013 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.148535 s ] [ CPU TIME: 789.499069 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.383293 GB ] [ VIRT MEM : 7.740013 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.149367 s ] [ CPU TIME: 789.557940 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.383293 GB ] [ VIRT MEM : 7.740013 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.153943 s ] [ CPU TIME: 789.881790 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 1.383293 GB ] [ VIRT MEM : 7.740013 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.154828 s ] [ CPU TIME: 789.944362 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.383293 GB ] [ VIRT MEM : 7.740013 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.155183 s ] [ CPU TIME: 789.969916 s ] <<<<< ..
* Nuclear repulsion energy 202.7006509431250
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 1.383293 GB ] [ VIRT MEM : 7.740013 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.177984 s ] [ CPU TIME: 791.584115 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.388912 GB ] [ VIRT MEM : 7.740013 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.188323 s ] [ CPU TIME: 792.315440 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 1.388912 GB ] [ VIRT MEM : 7.740013 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.189161 s ] [ CPU TIME: 792.374709 s ] <<<<< ..
* Target maximum memory (GB) 2000
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.388912 GB ] [ VIRT MEM : 7.740013 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.193851 s ] [ CPU TIME: 792.706774 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.390530 GB ] [ VIRT MEM : 7.740013 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.220836 s ] [ CPU TIME: 794.611454 s ] <<<<< ..
* Energy of state 1 -551.3210024458294
* S^2 of state 1 0.000000000000000
* Saved determinants 1
--------------------------------------------------------------------------------
* Number of unique beta determinants 1
* Number of unique alpha determinants 1
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 1.390915 GB ] [ VIRT MEM : 7.744762 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.324463 s ] [ CPU TIME: 801.934891 s ] <<<<< ..
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 1.390915 GB ] [ VIRT MEM : 7.744762 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.325379 s ] [ CPU TIME: 801.999664 s ] <<<<< ..
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 1.391083 GB ] [ VIRT MEM : 7.747749 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.327406 s ] [ CPU TIME: 802.142435 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.391083 GB ] [ VIRT MEM : 7.747749 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.327851 s ] [ CPU TIME: 802.174024 s ] <<<<< ..
* Number of generators 1
.. >>>>> [ RES MEM : 1.391083 GB ] [ VIRT MEM : 7.747749 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.328231 s ] [ CPU TIME: 802.201269 s ] <<<<< ..
* Number of selectors 1
* Number of comb teeth 1
* Number of core MOs 9
* pt2_n_tasks_max 1
* PT2 Energy denominator -551.3210024458294
* Estimated memory/thread (Gb) 0.1490116119384766E-06
* Number of virtual MOs 0
* Number of active MOs 85
Active MOs:
10 11 12 13 14 15
16 17 18 19 20 21
22 23 24 25 26 27
28 29 30 31 32 33
34 35 36 37 38 39
40 41 42 43 44 45
46 47 48 49 50 51
52 53 54 55 56 57
58 59 60 61 62 63
64 65 66 67 68 69
70 71 72 73 74 75
76 77 78 79 80 81
82 83 84 85 86 87
88 89 90 91 92 93
94
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 1.393818 GB ] [ VIRT MEM : 7.758472 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.371510 s ] [ CPU TIME: 804.528165 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 1.394073 GB ] [ VIRT MEM : 7.758472 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.818165 s ] [ CPU TIME: 816.749989 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.395359 GB ] [ VIRT MEM : 7.758472 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.824722 s ] [ CPU TIME: 817.194671 s ] <<<<< ..
* Number of generators 1
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Saved determinants 5
* Number of unique beta determinants 4
* Number of unique alpha determinants 5
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.395416 GB ] [ VIRT MEM : 7.758480 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.979736 s ] [ CPU TIME: 828.033843 s ] <<<<< ..
* Number of selectors 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.4489709846143615E-10
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.32100245
# PT2 -0.83047499 0.00000000
# rPT2 -0.56720484 0.00000000
#
# E+PT2 -552.15147744 0.00000000
# E+rPT2 -551.88820729 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -551.321002445829
Variance = 1.92486947478680
PT norm = 0.681288167631941
PT2 = -0.830474993142734
rPT2 = -0.567204842209842
E+PT2 = -552.151477438972 +/- 0.000000000000000E+000
E+rPT2 = -551.888207288039 +/- 0.000000000000000E+000
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.395416 GB ] [ VIRT MEM : 7.758480 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.982185 s ] [ CPU TIME: 828.207491 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 = 202.700650943125
Ven = -1710.08050667239
Vee = 404.785931000948
Vecp = 0.000000000000000E+000
T = 551.272922282484
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.395451 GB ] [ VIRT MEM : 7.758480 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.025865 s ] [ CPU TIME: 831.290064 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.395451 GB ] [ VIRT MEM : 7.758480 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.028998 s ] [ CPU TIME: 831.503446 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.395451 GB ] [ VIRT MEM : 7.758480 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.047226 s ] [ CPU TIME: 832.771413 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.395687 GB ] [ VIRT MEM : 7.758480 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.099316 s ] [ CPU TIME: 836.398878 s ] <<<<< ..
* Energy of state 1 -551.3390082158764
* S^2 of state 1 0.7158789929285580E-02
* Saved determinants 5
--------------------------------------------------------------------------------
* Number of unique beta determinants 4
* Number of unique alpha determinants 5
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.395859 GB ] [ VIRT MEM : 7.758480 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.203549 s ] [ CPU TIME: 843.730406 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 1.395859 GB ] [ VIRT MEM : 7.758480 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.203947 s ] [ CPU TIME: 843.758725 s ] <<<<< ..
* Number of selectors 5
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -551.3390082158764
.. >>>>> [ RES MEM : 1.399883 GB ] [ VIRT MEM : 7.761467 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.211167 s ] [ CPU TIME: 844.270253 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 1.399883 GB ] [ VIRT MEM : 7.761467 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.211562 s ] [ CPU TIME: 844.299083 s ] <<<<< ..
* Number of selectors 5
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 5
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.4830987565219403E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
4 -552.1249177984 0.00 1.8974461611 0.4001623422 0.2819
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.402843 GB ] [ VIRT MEM : 7.763737 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.592904 s ] [ CPU TIME: 864.824906 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 1.402843 GB ] [ VIRT MEM : 7.763737 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.594154 s ] [ CPU TIME: 864.914904 s ] <<<<< ..
* Number of selectors 5
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.3108169328183460E-01
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.33900822
# PT2 -0.78590958 0.00000000
# rPT2 -0.56129890 0.00000000
#
# E+PT2 -552.12491780 0.00000000
# E+rPT2 -551.90030712 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 7.158789929285580E-003
E = -551.339008215876
Variance = 1.89744616113664
PT norm = 0.632583861802782
PT2 = -0.785909582530549
rPT2 = -0.561298900017704
E+PT2 = -552.124917798407 +/- 0.000000000000000E+000
E+rPT2 = -551.900307115894 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 202.700650943125
Ven = -1710.03001459306
Vee = 404.713545871638
Vecp = 0.000000000000000E+000
T = 551.276809562425
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5672 -553.05027097
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.402985 GB ] [ VIRT MEM : 7.763737 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.643724 s ] [ CPU TIME: 868.435787 s ] <<<<< ..
* Energy of state 1 -551.3489146640046
* S^2 of state 1 0.1303266139710050E-01
* Saved determinants 10
--------------------------------------------------------------------------------
* Number of unique beta determinants 6
* Number of unique alpha determinants 6
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.403152 GB ] [ VIRT MEM : 7.763737 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.788224 s ] [ CPU TIME: 878.671355 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 1.403152 GB ] [ VIRT MEM : 7.763737 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.788610 s ] [ CPU TIME: 878.699326 s ] <<<<< ..
* Number of selectors 10
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -551.3489146640046
.. >>>>> [ RES MEM : 1.403152 GB ] [ VIRT MEM : 7.763737 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.793094 s ] [ CPU TIME: 879.016518 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 1.403152 GB ] [ VIRT MEM : 7.763737 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.793476 s ] [ CPU TIME: 879.043943 s ] <<<<< ..
* Number of selectors 10
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 10
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.4885139688849449E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
9 -552.1113230111 0.00 1.8807416714 0.3705187341 0.2868
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.403431 GB ] [ VIRT MEM : 7.763737 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.100108 s ] [ CPU TIME: 894.682341 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 1.403431 GB ] [ VIRT MEM : 7.763737 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.100490 s ] [ CPU TIME: 894.709192 s ] <<<<< ..
* Number of selectors 10
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.4777820223365262E-01
Summary at N_det = 10
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.34891466
# PT2 -0.76240835 0.00000000
# rPT2 -0.55629181 0.00000000
#
# E+PT2 -552.11132301 0.00000000
# E+rPT2 -551.90520647 0.00000000
# ============ =============================
N_det = 10
N_states = 1
* State 1
< S^2 > = 1.303266139710050E-002
E = -551.348914664005
Variance = 1.88074167136956
PT norm = 0.608702500524143
PT2 = -0.762408347128581
rPT2 = -0.556291809906980
E+PT2 = -552.111323011133 +/- 0.000000000000000E+000
E+rPT2 = -551.905206473912 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 202.700650943125
Ven = -1710.00972790904
Vee = 404.676625059816
Vecp = 0.000000000000000E+000
T = 551.283537242091
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5613 -552.44952916
-0.5672 -552.78088330
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.403473 GB ] [ VIRT MEM : 7.763737 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.149364 s ] [ CPU TIME: 898.050213 s ] <<<<< ..
* Energy of state 1 -551.3595444923753
* S^2 of state 1 0.9784986497208663E-03
* Saved determinants 20
--------------------------------------------------------------------------------
* Number of unique beta determinants 12
* Number of unique alpha determinants 12
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.403568 GB ] [ VIRT MEM : 7.763737 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.260915 s ] [ CPU TIME: 905.793106 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 1.403568 GB ] [ VIRT MEM : 7.763737 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.261303 s ] [ CPU TIME: 905.821105 s ] <<<<< ..
* Number of selectors 20
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -551.3595444923753
.. >>>>> [ RES MEM : 1.403568 GB ] [ VIRT MEM : 7.763737 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.265723 s ] [ CPU TIME: 906.133837 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 1.403568 GB ] [ VIRT MEM : 7.763737 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.266106 s ] [ CPU TIME: 906.161364 s ] <<<<< ..
* Number of selectors 20
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 20
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.4993443936109542E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
19 -552.1025081192 0.00 1.8629149046 0.3520415861 0.3154
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.404091 GB ] [ VIRT MEM : 7.763737 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.599729 s ] [ CPU TIME: 923.128454 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 1.404091 GB ] [ VIRT MEM : 7.763737 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.600113 s ] [ CPU TIME: 923.155442 s ] <<<<< ..
* Number of selectors 20
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.6554162852187834E-01
Summary at N_det = 20
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.35954449
# PT2 -0.74296363 0.00000000
# rPT2 -0.54951241 0.00000000
#
# E+PT2 -552.10250812 0.00000000
# E+rPT2 -551.90905690 0.00000000
# ============ =============================
N_det = 20
N_states = 1
* State 1
< S^2 > = 9.784986497208663E-004
E = -551.359544492375
Variance = 1.86291490463551
PT norm = 0.593330924600479
PT2 = -0.742963626845561
rPT2 = -0.549512407377691
E+PT2 = -552.102508119221 +/- 0.000000000000000E+000
E+rPT2 = -551.909056899753 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 202.700650943125
Ven = -1710.02970421130
Vee = 404.668724820471
Vecp = 0.000000000000000E+000
T = 551.300783955333
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5563 -552.22115767
-0.5613 -552.31183917
-0.5672 -552.54398757
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.404663 GB ] [ VIRT MEM : 7.763737 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.708204 s ] [ CPU TIME: 930.561751 s ] <<<<< ..
* Energy of state 1 -551.3700835986456
* S^2 of state 1 0.7773480610453763E-02
* Saved determinants 40
--------------------------------------------------------------------------------
* Number of unique beta determinants 21
* Number of unique alpha determinants 21
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.404724 GB ] [ VIRT MEM : 7.763737 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.844879 s ] [ CPU TIME: 940.096214 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 1.404724 GB ] [ VIRT MEM : 7.763737 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.845261 s ] [ CPU TIME: 940.123701 s ] <<<<< ..
* Number of selectors 40
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -551.3700835986456
.. >>>>> [ RES MEM : 1.404724 GB ] [ VIRT MEM : 7.763737 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.849723 s ] [ CPU TIME: 940.439080 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 1.404724 GB ] [ VIRT MEM : 7.763737 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.850100 s ] [ CPU TIME: 940.466154 s ] <<<<< ..
* Number of selectors 40
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 40
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.5210052430629730E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
39 -552.0916588396 0.00 1.8407931150 0.3334017259 0.4242
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.405003 GB ] [ VIRT MEM : 7.763878 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.291258 s ] [ CPU TIME: 964.262306 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 1.405003 GB ] [ VIRT MEM : 7.763878 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.291677 s ] [ CPU TIME: 964.288448 s ] <<<<< ..
* Number of selectors 40
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8315529807506609E-01
Summary at N_det = 40
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.37008360
# PT2 -0.72157524 0.00000000
# rPT2 -0.54115367 0.00000000
#
# E+PT2 -552.09165884 0.00000000
# E+rPT2 -551.91123727 0.00000000
# ============ =============================
N_det = 40
N_states = 1
* State 1
< S^2 > = 7.773480610453763E-003
E = -551.370083598646
Variance = 1.84079311495791
PT norm = 0.577409495835233
PT2 = -0.721575240975075
rPT2 = -0.541153672572669
E+PT2 = -552.091658839621 +/- 0.000000000000000E+000
E+rPT2 = -551.911237271218 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 202.700650943125
Ven = -1710.01664403912
Vee = 404.636801767836
Vecp = 0.000000000000000E+000
T = 551.309107729514
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5495 -552.05239691
-0.5563 -552.12431843
-0.5613 -552.19821519
-0.5672 -552.36328531
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.405521 GB ] [ VIRT MEM : 7.775761 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.387741 s ] [ CPU TIME: 970.897966 s ] <<<<< ..
* Energy of state 1 -551.3816539142491
* S^2 of state 1 0.1020515238076270E-01
* Saved determinants 80
--------------------------------------------------------------------------------
* Number of unique beta determinants 40
* Number of unique alpha determinants 40
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.405701 GB ] [ VIRT MEM : 7.775761 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.686581 s ] [ CPU TIME: 991.974844 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 1.405701 GB ] [ VIRT MEM : 7.775761 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.686965 s ] [ CPU TIME: 992.002675 s ] <<<<< ..
* Number of selectors 80
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -551.3816539142491
.. >>>>> [ RES MEM : 1.405701 GB ] [ VIRT MEM : 7.775761 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.692213 s ] [ CPU TIME: 992.379110 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 1.405701 GB ] [ VIRT MEM : 7.775761 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.692588 s ] [ CPU TIME: 992.406254 s ] <<<<< ..
* Number of selectors 80
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 80
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.5643269419670105E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
78 -552.0824327754 0.00 1.8181012444 0.3163972750 0.6771
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.406200 GB ] [ VIRT MEM : 7.775761 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.388252 s ] [ CPU TIME: 1036.000985 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 1.406200 GB ] [ VIRT MEM : 7.775761 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.388634 s ] [ CPU TIME: 1036.027805 s ] <<<<< ..
* Number of selectors 80
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.1022794679055800
Summary at N_det = 80
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.38165391
# PT2 -0.70077886 0.00000000
# rPT2 -0.53234603 0.00000000
#
# E+PT2 -552.08243278 0.00000000
# E+rPT2 -551.91399994 0.00000000
# ============ =============================
N_det = 80
N_states = 1
* State 1
< S^2 > = 1.020515238076270E-002
E = -551.381653914249
Variance = 1.81810124439274
PT norm = 0.562492022150542
PT2 = -0.700778861114246
rPT2 = -0.532346028385157
E+PT2 = -552.082432775363 +/- 0.000000000000000E+000
E+rPT2 = -551.913999942634 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 202.700650943125
Ven = -1710.03344695752
Vee = 404.630278206909
Vecp = 0.000000000000000E+000
T = 551.320863893235
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5412 -552.08097957
-0.5495 -552.06733741
-0.5563 -552.10210459
-0.5613 -552.15161814
-0.5672 -552.26692537
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.407177 GB ] [ VIRT MEM : 7.775829 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.502795 s ] [ CPU TIME: 1043.943535 s ] <<<<< ..
* Energy of state 1 -551.3966602980931
* S^2 of state 1 0.1612582003312829E-01
* Saved determinants 160
--------------------------------------------------------------------------------
* Number of unique beta determinants 69
* Number of unique alpha determinants 69
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.407314 GB ] [ VIRT MEM : 7.775829 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.625257 s ] [ CPU TIME: 1052.547028 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 1.407314 GB ] [ VIRT MEM : 7.775829 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.625634 s ] [ CPU TIME: 1052.574427 s ] <<<<< ..
* Number of selectors 160
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -551.3966602980931
.. >>>>> [ RES MEM : 1.407314 GB ] [ VIRT MEM : 7.775829 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.630193 s ] [ CPU TIME: 1052.901257 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 1.407314 GB ] [ VIRT MEM : 7.775829 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.630566 s ] [ CPU TIME: 1052.928274 s ] <<<<< ..
* Number of selectors 160
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 160
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.6509703397750854E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
154 -552.0714099954 0.00 1.7859351040 0.2972044688 0.9766
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.407406 GB ] [ VIRT MEM : 7.775829 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.685842 s ] [ CPU TIME: 1123.230128 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 1.407406 GB ] [ VIRT MEM : 7.775829 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.686195 s ] [ CPU TIME: 1123.256416 s ] <<<<< ..
* Number of selectors 160
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.1269821994979078
Summary at N_det = 160
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.39666030
# PT2 -0.67474970 0.00000000
# rPT2 -0.52015678 0.00000000
#
# E+PT2 -552.07141000 0.00000000
# E+rPT2 -551.91681708 0.00000000
# ============ =============================
N_det = 160
N_states = 1
* State 1
< S^2 > = 1.612582003312829E-002
E = -551.396660298093
Variance = 1.78593510400301
PT norm = 0.545164625431567
PT2 = -0.674749697338855
rPT2 = -0.520156778330891
E+PT2 = -552.071409995432 +/- 0.000000000000000E+000
E+rPT2 = -551.916817076424 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 202.700650943125
Ven = -1710.05459680468
Vee = 404.620413728700
Vecp = 0.000000000000000E+000
T = 551.336871834767
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5323 -552.03703376
-0.5412 -552.05404974
-0.5495 -552.05617265
-0.5563 -552.07856008
-0.5613 -552.11301805
-0.5672 -552.19323720
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.413639 GB ] [ VIRT MEM : 7.781445 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.873554 s ] [ CPU TIME: 1136.544801 s ] <<<<< ..
* Energy of state 1 -551.4175719064224
* S^2 of state 1 0.2536892561564101E-01
* Saved determinants 320
--------------------------------------------------------------------------------
* Number of unique beta determinants 116
* Number of unique alpha determinants 116
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.413811 GB ] [ VIRT MEM : 7.781445 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.057238 s ] [ CPU TIME: 1149.214550 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 1.413811 GB ] [ VIRT MEM : 7.781445 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.057626 s ] [ CPU TIME: 1149.242623 s ] <<<<< ..
* Number of selectors 320
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -551.4175719064224
.. >>>>> [ RES MEM : 1.413811 GB ] [ VIRT MEM : 7.781445 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.062325 s ] [ CPU TIME: 1149.575062 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 1.413811 GB ] [ VIRT MEM : 7.781445 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.062724 s ] [ CPU TIME: 1149.603390 s ] <<<<< ..
* Number of selectors 320
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 320
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.8242571353912353E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
142 -552.0546422145 0.361E-02 1.7318467993 0.2719862868 1.0121
313 -552.0585409035 0.00 1.7422055887 0.2732769840 1.6224
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.413857 GB ] [ VIRT MEM : 7.781445 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.772178 s ] [ CPU TIME: 1267.007629 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 1.413857 GB ] [ VIRT MEM : 7.781445 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.772554 s ] [ CPU TIME: 1267.035996 s ] <<<<< ..
* Number of selectors 320
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.1609570063352839
Summary at N_det = 320
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.41757191
# PT2 -0.64096900 0.00000000
# rPT2 -0.50340107 0.00000000
#
# E+PT2 -552.05854090 0.00000000
# E+rPT2 -551.92097298 0.00000000
# ============ =============================
N_det = 320
N_states = 1
* State 1
< S^2 > = 2.536892561564101E-002
E = -551.417571906422
Variance = 1.74220558867047
PT norm = 0.522759011433001
PT2 = -0.640968997123955
rPT2 = -0.503401070749767
E+PT2 = -552.058540903546 +/- 0.000000000000000E+000
E+rPT2 = -551.920972977172 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 202.700650943125
Ven = -1710.05400298557
Vee = 404.585400307794
Vecp = 0.000000000000000E+000
T = 551.350379828228
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5202 -552.04583102
-0.5323 -552.04242894
-0.5412 -552.04880449
-0.5495 -552.05112815
-0.5563 -552.06477714
-0.5613 -552.08755788
-0.5672 -552.14133142
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.425259 GB ] [ VIRT MEM : 7.916786 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.059585 s ] [ CPU TIME: 1287.540011 s ] <<<<< ..
* Energy of state 1 -551.4455823840432
* S^2 of state 1 0.3346390260148696E-01
* Saved determinants 640
--------------------------------------------------------------------------------
* Number of unique beta determinants 221
* Number of unique alpha determinants 222
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.425259 GB ] [ VIRT MEM : 7.916786 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31.840347 s ] [ CPU TIME: 1309.580376 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 1.425259 GB ] [ VIRT MEM : 7.916786 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31.840736 s ] [ CPU TIME: 1309.608598 s ] <<<<< ..
* Number of selectors 640
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -551.4455823840432
.. >>>>> [ RES MEM : 1.425259 GB ] [ VIRT MEM : 7.916786 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31.845936 s ] [ CPU TIME: 1309.981629 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 1.425259 GB ] [ VIRT MEM : 7.916786 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31.846308 s ] [ CPU TIME: 1310.008646 s ] <<<<< ..
* Number of selectors 640
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 640
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1170830726623535E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -551.9307008212 0.130 1.6723393039 0.1794491678 1.0764
430 -552.0411526938 0.267E-02 1.6871505972 0.2424567804 2.0861
628 -552.0443315631 0.00 1.6852966134 0.2447162413 2.8344
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.422703 GB ] [ VIRT MEM : 7.912876 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34.700912 s ] [ CPU TIME: 1506.884469 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 1.422703 GB ] [ VIRT MEM : 7.912876 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34.701303 s ] [ CPU TIME: 1506.913344 s ] <<<<< ..
* Number of selectors 640
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.2057089568419163
Summary at N_det = 640
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.44558238
# PT2 -0.59874918 0.00000000
# rPT2 -0.48103267 0.00000000
#
# E+PT2 -552.04433156 0.00000000
# E+rPT2 -551.92661506 0.00000000
# ============ =============================
N_det = 640
N_states = 1
* State 1
< S^2 > = 3.346390260148696E-002
E = -551.445582384043
Variance = 1.68529661341455
PT norm = 0.494688024213421
PT2 = -0.598749179050738
rPT2 = -0.481032671691751
E+PT2 = -552.044331563094 +/- 0.000000000000000E+000
E+rPT2 = -551.926615055735 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 202.700650943125
Ven = -1710.13714769096
Vee = 404.599886729831
Vecp = 0.000000000000000E+000
T = 551.391027633964
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5034 -552.04794802
-0.5202 -552.04711728
-0.5323 -552.04518085
-0.5412 -552.04790420
-0.5495 -552.04933113
-0.5563 -552.05749268
-0.5613 -552.07210367
=========== ===================
* Number of unique alpha determinants 365
* Number of unique beta determinants 365
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.422806 GB ] [ VIRT MEM : 7.912876 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34.811581 s ] [ CPU TIME: 1514.716624 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 1.422806 GB ] [ VIRT MEM : 7.912876 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34.812447 s ] [ CPU TIME: 1514.778935 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 1.422806 GB ] [ VIRT MEM : 7.912876 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34.813741 s ] [ CPU TIME: 1514.871206 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.422806 GB ] [ VIRT MEM : 7.912876 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34.814485 s ] [ CPU TIME: 1514.924542 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.422806 GB ] [ VIRT MEM : 7.912876 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34.814846 s ] [ CPU TIME: 1514.950189 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 1280
* Number of threads for diagonalization 72
* Memory(Gb) 0.2900384366512299E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -551.4455908199 0.033472 0.204E-01
2 -551.4804236462 0.038161 0.157E-02
3 -551.4807791823 0.036864 0.404E-04
4 -551.4808137771 0.037303 0.757E-06
5 -551.4808147070 0.037271 0.124E-07
6 -551.4808147248 0.037270 0.183E-09
7 -551.4808147250 0.037270 0.217E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.424408 GB ] [ VIRT MEM : 7.916786 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34.853321 s ] [ CPU TIME: 1517.698258 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.424408 GB ] [ VIRT MEM : 7.916786 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34.853718 s ] [ CPU TIME: 1517.727073 s ] <<<<< ..
* Energy of state 1 -551.4808147250327
* S^2 of state 1 0.3726959433233124E-01
* Saved determinants 1280
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.424496 GB ] [ VIRT MEM : 7.916786 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34.998428 s ] [ CPU TIME: 1527.174507 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 1.424496 GB ] [ VIRT MEM : 7.916786 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34.998819 s ] [ CPU TIME: 1527.202893 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 58
* pt2_n_tasks_max 1
* PT2 Energy denominator -551.4808147250327
.. >>>>> [ RES MEM : 1.424496 GB ] [ VIRT MEM : 7.916786 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35.009246 s ] [ CPU TIME: 1527.948959 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 1.424496 GB ] [ VIRT MEM : 7.916786 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35.009624 s ] [ CPU TIME: 1527.976225 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 58
* pt2_n_tasks_max 1
* Number of tasks 1280
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1864147782325744E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -552.0295507939 0.459E-03 1.6121502247 0.2133796646 1.7417
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.426125 GB ] [ VIRT MEM : 7.960598 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.100920 s ] [ CPU TIME: 1671.877670 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 1.426125 GB ] [ VIRT MEM : 7.960598 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.101298 s ] [ CPU TIME: 1671.902728 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 58
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.2611429031880571
Summary at N_det = 1280
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.48081473
# PT2 -0.54860516 0.00020248
# rPT2 -0.45216024 0.00016688
#
# E+PT2 -552.02941989 0.00020248
# E+rPT2 -551.93297496 0.00016688
# ============ =============================
N_det = 1280
N_states = 1
* State 1
< S^2 > = 3.726959433233124E-002
E = -551.480814725033
Variance = 1.61214800164417
PT norm = 0.461842094496358
PT2 = -0.548605164067620
rPT2 = -0.452160235734257
E+PT2 = -552.029419889100 +/- 2.024774002430261E-004
E+rPT2 = -551.932974960767 +/- 1.668818214286104E-004
-----
Energy components
=================
State 1
---------
Vnn = 202.700650943125
Ven = -1710.13656634578
Vee = 404.539358937345
Vecp = 0.000000000000000E+000
T = 551.415741740279
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4810 -552.03257501
-0.5034 -552.03870050
-0.5202 -552.04089254
-0.5323 -552.04114368
-0.5412 -552.04325915
-0.5495 -552.04467547
-0.5563 -552.05004875
=========== ===================
* Number of unique alpha determinants 614
* Number of unique beta determinants 614
.. >>>>> [ RES MEM : 1.426254 GB ] [ VIRT MEM : 7.960598 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.205740 s ] [ CPU TIME: 1679.088510 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 2560
* Number of threads for diagonalization 72
* Memory(Gb) 0.5333509296178818E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -551.4808826676 0.037262 0.239E-01
2 -551.5250762422 0.045620 0.160E-02
3 -551.5255385613 0.044101 0.545E-04
4 -551.5255835561 0.044613 0.235E-05
5 -551.5255856716 0.044649 0.114E-06
6 -551.5255858028 0.044645 0.390E-08
7 -551.5255858074 0.044645 0.116E-09
8 -551.5255858075 0.044645 0.224E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.430641 GB ] [ VIRT MEM : 7.960598 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.264076 s ] [ CPU TIME: 1683.219450 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.430641 GB ] [ VIRT MEM : 7.960598 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.264757 s ] [ CPU TIME: 1683.267967 s ] <<<<< ..
* Energy of state 1 -551.5255858075212
* S^2 of state 1 0.4464496660003328E-01
* Saved determinants 2560
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.430649 GB ] [ VIRT MEM : 7.960598 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.398285 s ] [ CPU TIME: 1690.813848 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 1.430649 GB ] [ VIRT MEM : 7.960598 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.398681 s ] [ CPU TIME: 1690.841690 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 75
* pt2_n_tasks_max 1
* PT2 Energy denominator -551.5255858075212
.. >>>>> [ RES MEM : 1.430649 GB ] [ VIRT MEM : 7.960598 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.407888 s ] [ CPU TIME: 1691.492051 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 1.430649 GB ] [ VIRT MEM : 7.960598 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.408267 s ] [ CPU TIME: 1691.519215 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 75
* pt2_n_tasks_max 1
* Number of tasks 2560
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.3250492811203003E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -552.0158085359 0.939E-03 1.5157952909 0.1794266132 3.2619
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.446629 GB ] [ VIRT MEM : 7.960678 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 41.067954 s ] [ CPU TIME: 1946.384683 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 1.446629 GB ] [ VIRT MEM : 7.960678 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 41.068340 s ] [ CPU TIME: 1946.412014 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 75
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.3296033128598429
Summary at N_det = 2560
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.52558581
# PT2 -0.49084497 0.00032662
# rPT2 -0.41611235 0.00027689
#
# E+PT2 -552.01643078 0.00032662
# E+rPT2 -551.94169815 0.00027689
# ============ =============================
N_det = 2560
N_states = 1
* State 1
< S^2 > = 4.464496660003328E-002
E = -551.525585807521
Variance = 1.51823891504447
PT norm = 0.423789140203403
PT2 = -0.490844973567435
rPT2 = -0.416112346533256
E+PT2 = -552.016430781089 +/- 3.266204864729677E-004
E+rPT2 = -551.941698154055 +/- 2.768915327059528E-004
-----
Energy components
=================
State 1
---------
Vnn = 202.700650943125
Ven = -1710.18004128815
Vee = 404.497507640996
Vecp = 0.000000000000000E+000
T = 551.456296896505
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4522 -552.04239277
-0.4810 -552.03843550
-0.5034 -552.03970151
-0.5202 -552.04065162
-0.5323 -552.04082993
-0.5412 -552.04210482
-0.5495 -552.04307083
=========== ===================
* Number of unique alpha determinants 1034
* Number of unique beta determinants 1034
.. >>>>> [ RES MEM : 1.446686 GB ] [ VIRT MEM : 7.960678 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 41.150801 s ] [ CPU TIME: 1952.138812 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 5120
* Number of threads for diagonalization 72
* Memory(Gb) 0.9969335049390793E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -551.5256041393 0.044666 0.261E-01
2 -551.5796424634 0.052036 0.183E-02
3 -551.5802558258 0.050314 0.516E-04
4 -551.5803138756 0.050917 0.124E-05
5 -551.5803153630 0.050959 0.517E-07
6 -551.5803154214 0.050957 0.149E-08
7 -551.5803154234 0.050958 0.313E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.453205 GB ] [ VIRT MEM : 7.960678 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 41.222116 s ] [ CPU TIME: 1957.247412 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.453205 GB ] [ VIRT MEM : 7.960678 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 41.222513 s ] [ CPU TIME: 1957.276407 s ] <<<<< ..
* Energy of state 1 -551.5803154233638
* S^2 of state 1 0.5095754551926290E-01
* Saved determinants 5120
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.453205 GB ] [ VIRT MEM : 7.960678 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 41.426357 s ] [ CPU TIME: 1967.939223 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 1.453205 GB ] [ VIRT MEM : 7.960678 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 41.426760 s ] [ CPU TIME: 1967.968376 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 93
* pt2_n_tasks_max 1
* PT2 Energy denominator -551.5803154233638
.. >>>>> [ RES MEM : 1.453709 GB ] [ VIRT MEM : 7.960678 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 41.434362 s ] [ CPU TIME: 1968.513275 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 1.453709 GB ] [ VIRT MEM : 7.960678 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 41.434773 s ] [ CPU TIME: 1968.542984 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 93
* pt2_n_tasks_max 1
* Number of tasks 5120
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.6023135185241699E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -552.0056893609 0.667E-03 1.4004347447 0.1451024976 6.1543
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.505360 GB ] [ VIRT MEM : 7.984280 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48.433745 s ] [ CPU TIME: 2459.409366 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 1.505360 GB ] [ VIRT MEM : 7.984280 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48.434137 s ] [ CPU TIME: 2459.437588 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 93
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.4109981900373235
Summary at N_det = 5120
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.58031542
# PT2 -0.42553620 0.00016091
# rPT2 -0.37162162 0.00014052
#
# E+PT2 -552.00585162 0.00016091
# E+rPT2 -551.95193704 0.00014052
# ============ =============================
N_det = 5120
N_states = 1
* State 1
< S^2 > = 5.095754551926290E-002
E = -551.580315423364
Variance = 1.40167448514084
PT norm = 0.380892670155792
PT2 = -0.425536196868005
rPT2 = -0.371621619831660
E+PT2 = -552.005851620232 +/- 1.609050584816751E-004
E+rPT2 = -551.951937043195 +/- 1.405187124201704E-004
-----
Energy components
=================
State 1
---------
Vnn = 202.700650943125
Ven = -1710.12026321591
Vee = 404.381094683131
Vecp = 0.000000000000000E+000
T = 551.458202166290
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4161 -552.03746032
-0.4522 -552.03942630
-0.4810 -552.03838544
-0.5034 -552.03906501
-0.5202 -552.03970109
-0.5323 -552.03992045
-0.5412 -552.04077838
=========== ===================
* Number of unique alpha determinants 1723
* Number of unique beta determinants 1723
.. >>>>> [ RES MEM : 1.506065 GB ] [ VIRT MEM : 7.984280 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48.530292 s ] [ CPU TIME: 2466.191994 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 10240
* Number of threads for diagonalization 72
* Memory(Gb) 0.1879490911960602E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -551.5803326633 0.050947 0.272E-01
2 -551.6429372622 0.052165 0.190E-02
3 -551.6437019931 0.050052 0.550E-04
4 -551.6437700379 0.050361 0.124E-05
5 -551.6437719554 0.050366 0.604E-07
6 -551.6437720486 0.050359 0.208E-08
7 -551.6437720520 0.050361 0.523E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.516140 GB ] [ VIRT MEM : 7.995758 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48.734936 s ] [ CPU TIME: 2480.685027 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.512466 GB ] [ VIRT MEM : 7.988869 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48.735869 s ] [ CPU TIME: 2480.751493 s ] <<<<< ..
* Energy of state 1 -551.6437720519639
* S^2 of state 1 0.5036054178660910E-01
* Saved determinants 10240
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.508743 GB ] [ VIRT MEM : 7.988190 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49.169631 s ] [ CPU TIME: 2503.899956 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 1.508743 GB ] [ VIRT MEM : 7.988190 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49.170045 s ] [ CPU TIME: 2503.929519 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 100
* pt2_n_tasks_max 2
* PT2 Energy denominator -551.6437720519639
.. >>>>> [ RES MEM : 1.507919 GB ] [ VIRT MEM : 7.984280 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49.179911 s ] [ CPU TIME: 2504.627674 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 1.507919 GB ] [ VIRT MEM : 7.984280 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49.180314 s ] [ CPU TIME: 2504.656527 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 100
* pt2_n_tasks_max 2
* Number of tasks 10707
* Number of fragmented tasks 467
* Number of threads for PT2 72
* Memory (Gb) 0.1157201111316681
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -552.0002665060 0.215E-03 1.2622966313 0.1122248922 5.7772
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.656570 GB ] [ VIRT MEM : 8.133076 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 55.642913 s ] [ CPU TIME: 2960.687352 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 1.656570 GB ] [ VIRT MEM : 8.133076 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 55.643321 s ] [ CPU TIME: 2960.717226 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 100
* pt2_n_tasks_max 2
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.5019065394586543
Summary at N_det = 10240
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.64377205
# PT2 -0.35621236 0.00028586
# rPT2 -0.32031746 0.00025705
#
# E+PT2 -551.99998441 0.00028586
# E+rPT2 -551.96408952 0.00025705
# ============ =============================
N_det = 10240
N_states = 1
* State 1
< S^2 > = 5.036054178660910E-002
E = -551.643772051964
Variance = 1.26266082315403
PT norm = 0.334754182082177
PT2 = -0.356212355560754
rPT2 = -0.320317464409128
E+PT2 = -551.999984407525 +/- 2.858556300750285E-004
E+rPT2 = -551.964089516373 +/- 2.570504621283137E-004
-----
Energy components
=================
State 1
---------
Vnn = 202.700650943125
Ven = -1710.18309647842
Vee = 404.325821028913
Vecp = 0.000000000000000E+000
T = 551.512852454417
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3716 -552.03996348
-0.4161 -552.03893721
-0.4522 -552.03946790
-0.4810 -552.03890091
-0.5034 -552.03920579
-0.5202 -552.03956760
-0.5323 -552.03971522
=========== ===================
* Number of unique alpha determinants 2914
* Number of unique beta determinants 2915
.. >>>>> [ RES MEM : 1.657047 GB ] [ VIRT MEM : 8.129169 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 55.770464 s ] [ CPU TIME: 2969.793873 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 20480
* Number of threads for diagonalization 72
* Memory(Gb) 0.3589658439159393E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -551.6437821100 0.050371 0.266E-01
2 -551.7128071678 0.043823 0.162E-02
3 -551.7135924576 0.041927 0.549E-04
4 -551.7136663540 0.042018 0.131E-05
5 -551.7136685252 0.041990 0.654E-07
6 -551.7136686342 0.041979 0.260E-08
7 -551.7136686387 0.041980 0.767E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.676727 GB ] [ VIRT MEM : 8.152321 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 56.141070 s ] [ CPU TIME: 2996.405221 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.669415 GB ] [ VIRT MEM : 8.138451 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 56.142520 s ] [ CPU TIME: 2996.509734 s ] <<<<< ..
* Energy of state 1 -551.7136686386591
* S^2 of state 1 0.4198037551060193E-01
* Saved determinants 20480
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.675941 GB ] [ VIRT MEM : 8.138451 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 56.598675 s ] [ CPU TIME: 3017.495326 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 1.675941 GB ] [ VIRT MEM : 8.138451 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 56.599126 s ] [ CPU TIME: 3017.528549 s ] <<<<< ..
* Number of selectors 20480
* Number of comb teeth 100
* pt2_n_tasks_max 3
* PT2 Energy denominator -551.7136686386591
.. >>>>> [ RES MEM : 1.666306 GB ] [ VIRT MEM : 8.129169 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 56.611839 s ] [ CPU TIME: 3018.440985 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 1.666306 GB ] [ VIRT MEM : 8.129169 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 56.612262 s ] [ CPU TIME: 3018.471723 s ] <<<<< ..
* Number of selectors 20480
* Number of comb teeth 100
* pt2_n_tasks_max 3
* Number of tasks 21840
* Number of fragmented tasks 680
* Number of threads for PT2 72
* Memory (Gb) 0.2266604363918304
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -551.9991638510 0.804E-03 1.0999596562 0.0821260390 7.7259
10 -551.9993018243 0.531E-03 1.1001353035 0.0821604893 8.7360
12 -551.9992322516 0.442E-03 1.0998450290 0.0821357134 10.3176
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.894100 GB ] [ VIRT MEM : 8.329487 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 67.010990 s ] [ CPU TIME: 3755.906032 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 1.894100 GB ] [ VIRT MEM : 8.329487 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 67.011413 s ] [ CPU TIME: 3755.936165 s ] <<<<< ..
* Number of selectors 20480
* Number of comb teeth 100
* pt2_n_tasks_max 3
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.5981333400199264
Summary at N_det = 20480
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.71366864
# PT2 -0.28548850 0.00044845
# rPT2 -0.26381986 0.00041442
#
# E+PT2 -551.99915714 0.00044845
# E+rPT2 -551.97748849 0.00041442
# ============ =============================
N_det = 20480
N_states = 1
* State 1
< S^2 > = 4.198037551060193E-002
E = -551.713668638659
Variance = 1.09922090730284
PT norm = 0.286590724572208
PT2 = -0.285488499865732
rPT2 = -0.263819855627051
E+PT2 = -551.999157138525 +/- 4.484528022432361E-004
E+rPT2 = -551.977488494286 +/- 4.144151291523124E-004
-----
Energy components
=================
State 1
---------
Vnn = 202.700650943125
Ven = -1710.14022028231
Vee = 404.189143016008
Vecp = 0.000000000000000E+000
T = 551.536757684521
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3203 -552.04005603
-0.3716 -552.04001790
-0.4161 -552.03949611
-0.4522 -552.03966379
-0.4810 -552.03930328
-0.5034 -552.03943688
-0.5202 -552.03963996
=========== ===================
* Number of unique alpha determinants 5099
* Number of unique beta determinants 5100
.. >>>>> [ RES MEM : 1.895355 GB ] [ VIRT MEM : 8.329487 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 67.241042 s ] [ CPU TIME: 3772.085212 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 40960
* Number of threads for diagonalization 72
* Memory(Gb) 0.6951205804944038E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -551.7136711166 0.041976 0.236E-01
2 -551.7826792758 0.032708 0.126E-02
3 -551.7834131783 0.031426 0.538E-04
4 -551.7834897777 0.031473 0.106E-05
5 -551.7834917638 0.031444 0.550E-07
6 -551.7834918579 0.031433 0.223E-08
7 -551.7834918620 0.031433 0.704E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.929432 GB ] [ VIRT MEM : 8.373497 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 68.417763 s ] [ CPU TIME: 3856.437904 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.914768 GB ] [ VIRT MEM : 8.345657 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 68.420065 s ] [ CPU TIME: 3856.603431 s ] <<<<< ..
* Energy of state 1 -551.7834918620382
* S^2 of state 1 0.3143331954099066E-01
* Saved determinants 40960
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.903095 GB ] [ VIRT MEM : 8.330925 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 69.170706 s ] [ CPU TIME: 3890.272962 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 1.903095 GB ] [ VIRT MEM : 8.330925 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 69.171193 s ] [ CPU TIME: 3890.308776 s ] <<<<< ..
* Number of selectors 40960
* Number of comb teeth 100
* pt2_n_tasks_max 5
* PT2 Energy denominator -551.7834918620382
.. >>>>> [ RES MEM : 1.909134 GB ] [ VIRT MEM : 8.335831 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 69.188714 s ] [ CPU TIME: 3891.566525 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 1.909134 GB ] [ VIRT MEM : 8.335831 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 69.189186 s ] [ CPU TIME: 3891.600720 s ] <<<<< ..
* Number of selectors 40960
* Number of comb teeth 100
* pt2_n_tasks_max 5
* Number of tasks 56763
* Number of fragmented tasks 12968
* Number of threads for PT2 72
* Memory (Gb) 0.4485410869121552
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -552.0036350396 0.421E-03 0.9301997887 0.0573340624 9.5450
8 -552.0040196503 0.620E-03 0.9301990196 0.0575321434 12.3919
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.221046 GB ] [ VIRT MEM : 8.603104 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 81.757322 s ] [ CPU TIME: 4783.610611 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 2.221046 GB ] [ VIRT MEM : 8.603104 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 81.757809 s ] [ CPU TIME: 4783.645540 s ] <<<<< ..
* Number of selectors 40960
* Number of comb teeth 100
* pt2_n_tasks_max 5
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.6892334367984242
Summary at N_det = 40960
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.78349186
# PT2 -0.22052779 0.00061967
# rPT2 -0.20853058 0.00058595
#
# E+PT2 -552.00401965 0.00061967
# E+rPT2 -551.99202244 0.00058595
# ============ =============================
N_det = 40960
N_states = 1
* State 1
< S^2 > = 3.143331954099066E-002
E = -551.783491862038
Variance = 0.930199019628419
PT norm = 0.239858590408799
PT2 = -0.220527788267894
rPT2 = -0.208530577198696
E+PT2 = -552.004019650306 +/- 6.196658622688153E-004
E+rPT2 = -551.992022439237 +/- 5.859546361217277E-004
-----
Energy components
=================
State 1
---------
Vnn = 202.700650943125
Ven = -1710.21232786882
Vee = 404.125575993011
Vecp = 0.000000000000000E+000
T = 551.602609070644
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2638 -552.04683907
-0.3203 -552.04387762
-0.3716 -552.04268407
-0.4161 -552.04178481
-0.4522 -552.04149792
-0.4810 -552.04103447
-0.5034 -552.04094545
=========== ===================
* Number of unique alpha determinants 9894
* Number of unique beta determinants 9894
.. >>>>> [ RES MEM : 2.224670 GB ] [ VIRT MEM : 8.603104 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 82.406685 s ] [ CPU TIME: 4830.095107 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 81920
* Number of threads for diagonalization 72
* Memory(Gb) 0.1379955671727657
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -551.7834975106 0.031438 0.185E-01
2 -551.8443046047 0.018445 0.825E-03
3 -551.8448846847 0.017666 0.493E-04
4 -551.8449536558 0.017592 0.111E-05
5 -551.8449557546 0.017557 0.550E-07
6 -551.8449558579 0.017547 0.202E-08
7 -551.8449558620 0.017547 0.786E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.290657 GB ] [ VIRT MEM : 8.696945 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 85.966377 s ] [ CPU TIME: 5085.753971 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.261349 GB ] [ VIRT MEM : 8.641273 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 85.970626 s ] [ CPU TIME: 5086.059570 s ] <<<<< ..
* Energy of state 1 -551.8449558619596
* S^2 of state 1 0.1754685757965681E-01
* Saved determinants 81920
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.231174 GB ] [ VIRT MEM : 8.606079 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 88.140365 s ] [ CPU TIME: 5150.668376 s ] <<<<< ..
* Number of generators 81920
.. >>>>> [ RES MEM : 2.231174 GB ] [ VIRT MEM : 8.606079 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 88.140962 s ] [ CPU TIME: 5150.711365 s ] <<<<< ..
* Number of selectors 81920
* Number of comb teeth 100
* pt2_n_tasks_max 9
* PT2 Energy denominator -551.8449558619596
.. >>>>> [ RES MEM : 2.240685 GB ] [ VIRT MEM : 8.615868 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 88.170441 s ] [ CPU TIME: 5152.828188 s ] <<<<< ..
* Number of generators 81920
.. >>>>> [ RES MEM : 2.240685 GB ] [ VIRT MEM : 8.615868 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 88.171029 s ] [ CPU TIME: 5152.870599 s ] <<<<< ..
* Number of selectors 81920
* Number of comb teeth 100
* pt2_n_tasks_max 9
* Number of tasks 129458
* Number of fragmented tasks 20043
* Number of threads for PT2 72
* Memory (Gb) 0.8923023879528046
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -552.0107992947 0.167E-02 0.7670517596 0.0391758997 10.7325
4 -552.0106510192 0.113E-02 0.7645683820 0.0392327912 12.8814
6 -552.0093891631 0.112E-02 0.7576351467 0.0389671737 18.6835
7 -552.0089687250 0.103E-02 0.7538627523 0.0389512287 20.6831
11 -552.0097780534 0.104E-02 0.7595437304 0.0390786228 22.5445
12 -552.0096926639 0.955E-03 0.7589908899 0.0390688792 25.5165
13 -552.0095851968 0.884E-03 0.7592589769 0.0390087731 28.7539
17 -552.0098526225 0.744E-03 0.7600119057 0.0390976364 32.1265
19 -552.0096293496 0.691E-03 0.7598699018 0.0390112292 36.7761
24 -552.0096015591 0.513E-03 0.7601780985 0.0389910219 38.2336
25 -552.0095604289 0.494E-03 0.7602977432 0.0389680290 40.0016
27 -552.0096324651 0.467E-03 0.7608542857 0.0389785708 41.6877
28 -552.0096027874 0.451E-03 0.7604409942 0.0389818816 46.0126
31 -552.0096672727 0.432E-03 0.7607054554 0.0389942671 47.5251
32 -552.0097298952 0.422E-03 0.7608834733 0.0390115236 49.5131
34 -552.0095100999 0.447E-03 0.7596624269 0.0389710086 50.8365
35 -552.0094642553 0.436E-03 0.7591679517 0.0389729533 52.6075
36 -552.0095527278 0.433E-03 0.7594057014 0.0390021827 53.9082
38 -552.0096745854 0.427E-03 0.7602417988 0.0390233902 55.8735
40 -552.0098513029 0.422E-03 0.7614054713 0.0390518877 60.5835
43 -552.0097450972 0.408E-03 0.7607988498 0.0390320647 62.2775
47 -552.0096599369 0.358E-03 0.7605048635 0.0390093068 66.3590
50 -552.0097639801 0.348E-03 0.7610335594 0.0390315831 67.8416
51 -552.0097957339 0.342E-03 0.7612942408 0.0390344280 68.9948
54 -552.0098250097 0.319E-03 0.7612590920 0.0390482063 72.0023
56 -552.0098452847 0.309E-03 0.7614402855 0.0390496200 73.1273
60 -552.0099014253 0.293E-03 0.7616677974 0.0390602315 74.9464
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.019009 GB ] [ VIRT MEM : 9.293159 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 164.826460 s ] [ CPU TIME: 10608.817288 s ] <<<<< ..
* Number of generators 81920
.. >>>>> [ RES MEM : 3.019009 GB ] [ VIRT MEM : 9.293159 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 164.827060 s ] [ CPU TIME: 10608.860093 s ] <<<<< ..
* Number of selectors 81920
* Number of comb teeth 100
* pt2_n_tasks_max 9
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.7674768103983401
Summary at N_det = 81920
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.84495586
# PT2 -0.16494273 0.00028788
# rPT2 -0.15874267 0.00027705
#
# E+PT2 -552.00989859 0.00028788
# E+rPT2 -552.00369853 0.00027705
# ============ =============================
N_det = 81920
N_states = 1
* State 1
< S^2 > = 1.754685757965681E-002
E = -551.844955861960
Variance = 0.761685334008583
PT norm = 0.197629112023645
PT2 = -0.164942726680652
rPT2 = -0.158742671930336
E+PT2 = -552.009898588640 +/- 2.878750925090791E-004
E+rPT2 = -552.003698533890 +/- 2.770541162179313E-004
-----
Energy components
=================
State 1
---------
Vnn = 202.700650943125
Ven = -1710.29996187928
Vee = 404.088199264439
Vecp = 0.000000000000000E+000
T = 551.666155809758
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2085 -552.04092634
-0.2638 -552.04359414
-0.3203 -552.04307655
-0.3716 -552.04256636
-0.4161 -552.04202640
-0.4522 -552.04180717
-0.4810 -552.04146517
=========== ===================
* Number of unique beta determinants 21611
* Number of unique alpha determinants 21600
.. >>>>> [ RES MEM : 3.017307 GB ] [ VIRT MEM : 9.282825 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 167.003343 s ] [ CPU TIME: 10764.626952 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 163840
* Number of threads for diagonalization 72
* Memory(Gb) 0.2812519818544388
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -551.8449571569 0.017546 0.113E-01
2 -551.8861001776 0.005420 0.324E-03
3 -551.8864310671 0.005127 0.412E-04
4 -551.8864737846 0.005081 0.124E-05
5 -551.8864758756 0.005069 0.848E-07
6 -551.8864760178 0.005065 0.325E-08
7 -551.8864760240 0.005065 0.155E-09
8 -551.8864760243 0.005065 0.747E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.163795 GB ] [ VIRT MEM : 9.516251 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 183.310095 s ] [ CPU TIME: 11927.602633 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.097881 GB ] [ VIRT MEM : 9.405403 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 183.320852 s ] [ CPU TIME: 11928.376519 s ] <<<<< ..
* Energy of state 1 -551.8864760243008
* S^2 of state 1 0.5064577934154003E-02
* Saved determinants 163840
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.029633 GB ] [ VIRT MEM : 9.331669 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 185.590765 s ] [ CPU TIME: 11994.525635 s ] <<<<< ..
* Number of generators 163840
.. >>>>> [ RES MEM : 3.029633 GB ] [ VIRT MEM : 9.331669 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 185.591553 s ] [ CPU TIME: 11994.582844 s ] <<<<< ..
* Number of selectors 163840
* Number of comb teeth 100
* pt2_n_tasks_max 17
* PT2 Energy denominator -551.8864760243008
.. >>>>> [ RES MEM : 3.041126 GB ] [ VIRT MEM : 9.343758 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 185.647202 s ] [ CPU TIME: 11998.578759 s ] <<<<< ..
* Number of generators 163840
.. >>>>> [ RES MEM : 3.041126 GB ] [ VIRT MEM : 9.343758 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 185.647987 s ] [ CPU TIME: 11998.635380 s ] <<<<< ..
* Number of selectors 163840
* Number of comb teeth 100
* pt2_n_tasks_max 17
* Number of tasks 262768
* Number of fragmented tasks 26697
* Number of threads for PT2 72
* Memory (Gb) 1.779824990034103
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -552.0139817024 0.465E-03 0.6348491830 0.0278465713 23.0999
5 -552.0136579273 0.884E-03 0.6290694675 0.0279086191 26.8049
6 -552.0140060301 0.801E-03 0.6322977387 0.0278909956 29.7948
7 -552.0140634681 0.673E-03 0.6336186711 0.0278655141 33.6029
8 -552.0140020740 0.666E-03 0.6319662972 0.0279119782 34.7384
9 -552.0137250368 0.651E-03 0.6299883304 0.0278804863 38.9717
10 -552.0134078942 0.666E-03 0.6275997941 0.0278450769 40.5353
11 -552.0134722571 0.604E-03 0.6278257365 0.0278621339 46.4285
13 -552.0138376518 0.686E-03 0.6300229981 0.0279506022 48.2463
14 -552.0135802726 0.686E-03 0.6283578238 0.0279146594 50.7289
15 -552.0135975927 0.638E-03 0.6274418064 0.0279576722 56.1616
17 -552.0134106733 0.576E-03 0.6269344927 0.0279141747 61.7538
20 -552.0134003759 0.512E-03 0.6268360064 0.0279165079 68.6122
23 -552.0132412561 0.519E-03 0.6259352337 0.0278849763 70.2817
25 -552.0132609240 0.477E-03 0.6262664325 0.0278786191 76.3468
27 -552.0132767841 0.431E-03 0.6266171089 0.0278654586 79.2553
28 -552.0133289484 0.418E-03 0.6271414812 0.0278601926 81.3064
29 -552.0134465787 0.420E-03 0.6279593734 0.0278773606 85.1488
30 -552.0135799728 0.428E-03 0.6289569023 0.0278937685 86.6168
31 -552.0134208505 0.444E-03 0.6276919484 0.0278744737 88.2188
32 -552.0133912308 0.430E-03 0.6276861679 0.0278648510 92.1098
34 -552.0133907935 0.406E-03 0.6278667527 0.0278555166 95.0269
35 -552.0133595490 0.396E-03 0.6275865178 0.0278500842 97.1528
36 -552.0134206348 0.389E-03 0.6276499362 0.0278710990 99.3351
38 -552.0135469802 0.381E-03 0.6285973519 0.0278855453 102.7018
40 -552.0136850525 0.382E-03 0.6293900635 0.0279124496 106.3818
41 -552.0136888644 0.372E-03 0.6296683976 0.0279034865 108.8230
42 -552.0136461518 0.343E-03 0.6292947535 0.0279050435 110.3204
43 -552.0137150775 0.342E-03 0.6298296618 0.0279095339 112.3150
45 -552.0138066698 0.336E-03 0.6303343350 0.0279298682 117.2698
47 -552.0136577892 0.338E-03 0.6294427619 0.0279028056 121.8509
48 -552.0138346856 0.340E-03 0.6304109265 0.0279339596 127.0446
52 -552.0137999875 0.323E-03 0.6303111014 0.0279280955 128.1478
53 -552.0137799867 0.317E-03 0.6301050023 0.0279282685 130.0560
54 -552.0138025153 0.312E-03 0.6302120480 0.0279333368 135.7598
58 -552.0138806776 0.289E-03 0.6305958245 0.0279455351 140.0465
62 -552.0138685546 0.284E-03 0.6307188901 0.0279359947 143.1999
63 -552.0139248762 0.285E-03 0.6311853289 0.0279430671 145.9278
65 -552.0140412620 0.290E-03 0.6318295405 0.0279675213 147.4190
68 -552.0140289551 0.286E-03 0.6319642836 0.0279619803 150.7158
69 -552.0139810296 0.286E-03 0.6317022102 0.0279528307 153.2677
73 -552.0139985022 0.278E-03 0.6320465259 0.0279458048 157.1728
75 -552.0140368185 0.275E-03 0.6322773636 0.0279512529 159.6218
76 -552.0140619473 0.273E-03 0.6323510483 0.0279578454 162.3388
77 -552.0140785901 0.262E-03 0.6325134775 0.0279600080 163.8498
78 -552.0140704937 0.259E-03 0.6324600127 0.0279583261 170.2728
83 -552.0140117151 0.254E-03 0.6322066133 0.0279446706 171.3952
84 -552.0140401531 0.252E-03 0.6322790957 0.0279524993 174.1210
85 -552.0140576569 0.250E-03 0.6323381284 0.0279570972 175.1533
86 -552.0140385451 0.248E-03 0.6323226183 0.0279507502 177.7003
89 -552.0140796066 0.230E-03 0.6323638574 0.0279675380 179.0389
90 -552.0140610031 0.228E-03 0.6323118002 0.0279630443 181.2202
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.637932 GB ] [ VIRT MEM : 9.730591 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 367.585564 s ] [ CPU TIME: 24981.959673 s ] <<<<< ..
* Number of generators 163840
.. >>>>> [ RES MEM : 3.637932 GB ] [ VIRT MEM : 9.730591 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 367.586371 s ] [ CPU TIME: 24982.017257 s ] <<<<< ..
* Number of selectors 163840
* Number of comb teeth 100
* pt2_n_tasks_max 17
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8200166276064084
Summary at N_det = 163840
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.88647602
# PT2 -0.12758498 0.00022773
# rPT2 -0.12411436 0.00022153
#
# E+PT2 -552.01406100 0.00022773
# E+rPT2 -552.01059039 0.00022153
# ============ =============================
N_det = 163840
N_states = 1
* State 1
< S^2 > = 5.064577934154003E-003
E = -551.886476024301
Variance = 0.632311800151584
PT norm = 0.167221542435823
PT2 = -0.127584978766874
rPT2 = -0.124114363332378
E+PT2 = -552.014061003068 +/- 2.277282876115400E-004
E+rPT2 = -552.010590387633 +/- 2.215335355529902E-004
-----
Energy components
=================
State 1
---------
Vnn = 202.700650943125
Ven = -1710.38884270649
Vee = 404.086951747847
Vecp = 0.000000000000000E+000
T = 551.714763991215
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1587 -552.03529209
-0.2085 -552.03829846
-0.2638 -552.04087491
-0.3203 -552.04127573
-0.3716 -552.04128836
-0.4161 -552.04110342
-0.4522 -552.04105229
=========== ===================
* Number of unique beta determinants 46569
* Number of unique alpha determinants 46711
.. >>>>> [ RES MEM : 3.708874 GB ] [ VIRT MEM : 9.792137 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 374.209287 s ] [ CPU TIME: 25457.183704 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 327680
* Number of threads for diagonalization 72
* Memory(Gb) 0.5726864337921143
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -551.8864762371 0.005065 0.409E-02
2 -551.9014023678 0.001424 0.460E-03
3 -551.9018657698 0.001408 0.492E-04
4 -551.9019831260 0.001496 0.190E-04
5 -551.9020060437 0.001532 0.785E-06
6 -551.9020076005 0.001533 0.975E-07
7 -551.9020077763 0.001532 0.950E-08
8 -551.9020077945 0.001531 0.707E-09
9 -551.9020077957 0.001531 0.481E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.727318 GB ] [ VIRT MEM : 9.840366 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 429.218834 s ] [ CPU TIME: 29359.755097 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.434505 GB ] [ VIRT MEM : 9.472679 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 429.260903 s ] [ CPU TIME: 29362.776532 s ] <<<<< ..
* Energy of state 1 -551.9020077957206
* S^2 of state 1 0.1531456732437456E-02
* Saved determinants 327680
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.433208 GB ] [ VIRT MEM : 9.467880 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 433.414394 s ] [ CPU TIME: 29455.262661 s ] <<<<< ..
* Number of generators 327680
.. >>>>> [ RES MEM : 3.433208 GB ] [ VIRT MEM : 9.467880 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 433.415545 s ] [ CPU TIME: 29455.345674 s ] <<<<< ..
* Number of selectors 327680
* Number of comb teeth 100
* pt2_n_tasks_max 33
* PT2 Energy denominator -551.9020077957206
.. >>>>> [ RES MEM : 3.458668 GB ] [ VIRT MEM : 9.493759 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 433.540911 s ] [ CPU TIME: 29464.347767 s ] <<<<< ..
* Number of generators 327680
.. >>>>> [ RES MEM : 3.458668 GB ] [ VIRT MEM : 9.493759 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 433.542035 s ] [ CPU TIME: 29464.428791 s ] <<<<< ..
* Number of selectors 327680
* Number of comb teeth 100
* pt2_n_tasks_max 33
* Number of tasks 489428
* Number of fragmented tasks 29790
* Number of threads for PT2 72
* Memory (Gb) 3.554870194196701
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -552.0157275876 0.164E-02 0.5814505687 0.0240083635 50.6460
5 -552.0155276000 0.130E-02 0.5811047396 0.0239316671 52.1771
6 -552.0157482686 0.108E-02 0.5828419549 0.0239713179 65.8130
7 -552.0159272107 0.920E-03 0.5849019460 0.0239544202 71.7820
8 -552.0161176162 0.917E-03 0.5864842203 0.0239848683 74.6748
10 -552.0164828418 0.771E-03 0.5872928271 0.0241003630 83.3351
12 -552.0165409386 0.647E-03 0.5871285139 0.0241246228 89.9973
13 -552.0164587813 0.574E-03 0.5865227015 0.0241105958 94.1180
14 -552.0165919648 0.548E-03 0.5864375012 0.0241631718 98.0430
17 -552.0169211269 0.629E-03 0.5866256913 0.0242878546 105.8227
18 -552.0168200761 0.602E-03 0.5861125375 0.0242705991 113.8310
20 -552.0169873465 0.567E-03 0.5887856786 0.0242381931 117.8020
21 -552.0167278349 0.600E-03 0.5869428426 0.0242072403 127.0533
22 -552.0164233605 0.649E-03 0.5857270488 0.0241283067 129.5980
25 -552.0164001144 0.619E-03 0.5853777515 0.0241298992 136.6170
26 -552.0163499554 0.596E-03 0.5850479167 0.0241213902 148.5961
29 -552.0163566217 0.543E-03 0.5852136147 0.0241187417 152.3150
30 -552.0164363220 0.531E-03 0.5855083684 0.0241372893 161.0865
31 -552.0164820930 0.515E-03 0.5860689462 0.0241344623 171.7740
32 -552.0164163594 0.503E-03 0.5855951923 0.0241260913 174.4810
35 -552.0167235807 0.488E-03 0.5866691615 0.0241968635 175.5186
36 -552.0166930116 0.476E-03 0.5863620102 0.0241950135 183.5430
37 -552.0165947209 0.473E-03 0.5855743556 0.0241837714 187.5682
38 -552.0167223575 0.478E-03 0.5865212551 0.0241956014 189.9377
39 -552.0168095065 0.474E-03 0.5871874682 0.0242081472 195.4243
41 -552.0168208784 0.455E-03 0.5874037614 0.0242039039 201.2795
42 -552.0168882020 0.449E-03 0.5880146089 0.0242078207 206.0057
44 -552.0170673451 0.459E-03 0.5887309634 0.0242614665 212.2270
45 -552.0170751644 0.449E-03 0.5888228919 0.0242584965 215.5250
47 -552.0170395046 0.430E-03 0.5887650471 0.0242491512 217.6240
48 -552.0170932106 0.425E-03 0.5891189594 0.0242593598 227.3080
50 -552.0170422108 0.418E-03 0.5887767648 0.0242496376 235.8870
51 -552.0169671962 0.417E-03 0.5883583842 0.0242349812 239.1020
55 -552.0169793379 0.383E-03 0.5883487572 0.0242367207 245.1681
58 -552.0169493038 0.364E-03 0.5881266018 0.0242318359 254.2710
60 -552.0168702413 0.356E-03 0.5877606317 0.0242130545 259.9210
62 -552.0167719117 0.346E-03 0.5877245661 0.0241751569 264.3580
63 -552.0167540839 0.341E-03 0.5876594357 0.0241708001 269.3250
69 -552.0168103667 0.328E-03 0.5876837353 0.0241928943 273.6585
70 -552.0167748635 0.325E-03 0.5874131936 0.0241880289 281.4070
71 -552.0168252327 0.311E-03 0.5877967943 0.0241890127 282.4230
72 -552.0168692718 0.310E-03 0.5881685708 0.0241920584 283.7720
74 -552.0168686981 0.302E-03 0.5883145259 0.0241840474 286.6936
75 -552.0169330575 0.305E-03 0.5887470248 0.0241924974 293.1820
76 -552.0169030221 0.302E-03 0.5886904101 0.0241826814 295.3390
79 -552.0168265622 0.304E-03 0.5882814250 0.0241682377 304.5100
81 -552.0168949939 0.301E-03 0.5888326609 0.0241755824 308.6440
82 -552.0168536897 0.300E-03 0.5886226451 0.0241681154 340.1040
95 -552.0168364809 0.273E-03 0.5885910380 0.0241633853 343.2399
98 -552.0168188247 0.258E-03 0.5886653131 0.0241517150 351.3846
100 -552.0168751977 0.256E-03 0.5890760036 0.0241590687 353.9070
103 -552.0168758938 0.250E-03 0.5891420754 0.0241566297 356.0017
105 -552.0168788308 0.245E-03 0.5893166985 0.0241505094 370.3350
111 -552.0168824027 0.234E-03 0.5891782070 0.0241568866 377.5431
112 -552.0168866876 0.232E-03 0.5891923580 0.0241583294 384.4170
114 -552.0168746624 0.228E-03 0.5891266860 0.0241551424 387.0230
115 -552.0169245750 0.232E-03 0.5895553750 0.0241590551 388.6490
118 -552.0169224707 0.226E-03 0.5894463019 0.0241613002 391.5679
119 -552.0169307265 0.224E-03 0.5895076567 0.0241631324 395.4819
122 -552.0169406110 0.227E-03 0.5896005173 0.0241656516 401.8693
123 -552.0169573351 0.226E-03 0.5896483657 0.0241697143 403.9216
125 -552.0169003698 0.226E-03 0.5892721458 0.0241608250 406.4009
126 -552.0169090095 0.224E-03 0.5893943335 0.0241608025 417.1673
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.079453 GB ] [ VIRT MEM : 9.746780 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 851.985514 s ] [ CPU TIME: 59391.171901 s ] <<<<< ..
* Number of generators 327680
.. >>>>> [ RES MEM : 4.079453 GB ] [ VIRT MEM : 9.746780 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 851.986666 s ] [ CPU TIME: 59391.253502 s ] <<<<< ..
* Number of selectors 327680
* Number of comb teeth 100
* pt2_n_tasks_max 33
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8381293254630653
Summary at N_det = 327680
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.90200780
# PT2 -0.11492347 0.00022361
# rPT2 -0.11221148 0.00021833
#
# E+PT2 -552.01693127 0.00022361
# E+rPT2 -552.01421927 0.00021833
# ============ =============================
N_det = 327680
N_states = 1
* State 1
< S^2 > = 1.531456732437456E-003
E = -551.902007795721
Variance = 0.589416425771195
PT norm = 0.155462606646686
PT2 = -0.114923471791288
rPT2 = -0.112211475059184
E+PT2 = -552.016931267512 +/- 2.236050814788113E-004
E+rPT2 = -552.014219270780 +/- 2.183283852495693E-004
-----
Energy components
=================
State 1
---------
Vnn = 202.700650943125
Ven = -1710.41404168526
Vee = 404.078309581174
Vecp = 0.000000000000000E+000
T = 551.733073365239
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1241 -552.04842965
-0.1587 -552.03847745
-0.2085 -552.03922514
-0.2638 -552.04091402
-0.3203 -552.04121696
-0.3716 -552.04123682
-0.4161 -552.04109732
=========== ===================
* Number of unique beta determinants 87161
* Number of unique alpha determinants 87003
.. >>>>> [ RES MEM : 4.225979 GB ] [ VIRT MEM : 9.862968 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 865.743972 s ] [ CPU TIME: 60376.664106 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 655360
* Number of threads for diagonalization 72
* Memory(Gb) 1.126752324402332
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -551.9020078028 0.001531 0.108E-02
2 -551.9060062570 0.001693 0.299E-03
3 -551.9062968318 0.001827 0.589E-04
4 -551.9064516111 0.001911 0.252E-04
5 -551.9064894844 0.001908 0.178E-05
6 -551.9064939762 0.001882 0.392E-06
7 -551.9064946385 0.001879 0.363E-07
8 -551.9064947120 0.001877 0.418E-08
9 -551.9064947199 0.001877 0.349E-09
10 -551.9064947206 0.001877 0.232E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.814953 GB ] [ VIRT MEM : 10.572247 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 995.544592 s ] [ CPU TIME: 69518.514550 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.199783 GB ] [ VIRT MEM : 9.838348 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 995.620225 s ] [ CPU TIME: 69522.762874 s ] <<<<< ..
* Energy of state 1 -551.9064947206151
* S^2 of state 1 0.1877109323932673E-02
* Saved determinants 655360
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.203396 GB ] [ VIRT MEM : 9.838348 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1004.052192 s ] [ CPU TIME: 69681.487981 s ] <<<<< ..
* Number of generators 655352
.. >>>>> [ RES MEM : 4.203396 GB ] [ VIRT MEM : 9.838348 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1004.054062 s ] [ CPU TIME: 69681.622513 s ] <<<<< ..
* Number of selectors 655352
* Number of comb teeth 100
* pt2_n_tasks_max 66
* PT2 Energy denominator -551.9064947206151
.. >>>>> [ RES MEM : 4.280758 GB ] [ VIRT MEM : 9.916969 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1004.386517 s ] [ CPU TIME: 69705.499943 s ] <<<<< ..
* Number of generators 655352
.. >>>>> [ RES MEM : 4.280758 GB ] [ VIRT MEM : 9.916969 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1004.388375 s ] [ CPU TIME: 69705.633772 s ] <<<<< ..
* Number of selectors 655352
* Number of comb teeth 100
* pt2_n_tasks_max 66
* Number of tasks 966110
* Number of fragmented tasks 31344
* Number of threads for PT2 72
* Memory (Gb) 7.104997161924839
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -552.0195613782 0.314E-02 0.5892000377 0.0233626919 80.7289
4 -552.0184200222 0.245E-02 0.5793571162 0.0232931967 97.3327
5 -552.0187637040 0.183E-02 0.5824899555 0.0232672105 104.8409
6 -552.0190073316 0.150E-02 0.5833111383 0.0233559272 113.4707
7 -552.0193642046 0.131E-02 0.5865552200 0.0233750405 133.0390
9 -552.0187597970 0.117E-02 0.5842948861 0.0232089962 161.5934
12 -552.0183224863 0.893E-03 0.5824044016 0.0231274568 165.2637
13 -552.0185280267 0.847E-03 0.5834651744 0.0231637432 168.2987
14 -552.0182683443 0.835E-03 0.5820905602 0.0231148286 172.0367
15 -552.0184460792 0.797E-03 0.5820200575 0.0231967256 184.8120
16 -552.0182276166 0.777E-03 0.5815821624 0.0231267064 189.5297
18 -552.0179736081 0.721E-03 0.5794452035 0.0230970621 198.9457
19 -552.0179692141 0.681E-03 0.5803230532 0.0230638686 205.3864
20 -552.0177561829 0.681E-03 0.5788742200 0.0230340484 219.6597
22 -552.0176616662 0.602E-03 0.5779872389 0.0230206475 220.7533
24 -552.0175710889 0.555E-03 0.5777860068 0.0229899558 238.9652
26 -552.0176642199 0.533E-03 0.5785757575 0.0229893616 245.4867
27 -552.0176021211 0.517E-03 0.5784250112 0.0229669571 251.9157
28 -552.0177250435 0.513E-03 0.5788505259 0.0230006914 264.8987
29 -552.0177660373 0.471E-03 0.5788835155 0.0230262013 270.0537
30 -552.0176496345 0.470E-03 0.5780737791 0.0230091199 280.1607
32 -552.0176378901 0.444E-03 0.5782631566 0.0229974064 290.1047
33 -552.0175261014 0.444E-03 0.5772082962 0.0229919766 300.5718
34 -552.0175262682 0.431E-03 0.5766664163 0.0230114342 306.8227
35 -552.0174772306 0.421E-03 0.5764152486 0.0230005636 311.5577
36 -552.0173871095 0.419E-03 0.5758029290 0.0229881339 322.6028
37 -552.0174533652 0.413E-03 0.5759821434 0.0230079367 324.4727
39 -552.0175187221 0.373E-03 0.5762467499 0.0230266180 331.5404
40 -552.0173239961 0.413E-03 0.5750193197 0.0229966902 336.0497
41 -552.0173226672 0.403E-03 0.5750452708 0.0229976746 340.2927
42 -552.0173193721 0.393E-03 0.5750555943 0.0230012363 358.2656
43 -552.0172244453 0.396E-03 0.5745372561 0.0229836305 365.1747
44 -552.0171541210 0.393E-03 0.5742616633 0.0229705977 369.1443
45 -552.0171308721 0.385E-03 0.5740759988 0.0229718351 373.0067
47 -552.0171127837 0.370E-03 0.5741240079 0.0229637462 380.8307
48 -552.0170880187 0.363E-03 0.5739583017 0.0229604779 389.7927
50 -552.0171265087 0.351E-03 0.5742075944 0.0229651623 399.0587
53 -552.0171416647 0.342E-03 0.5742115506 0.0229682673 406.8297
55 -552.0172060334 0.328E-03 0.5748900908 0.0229675719 426.6046
56 -552.0172607626 0.327E-03 0.5752880717 0.0229735413 429.1857
57 -552.0172402116 0.322E-03 0.5750574630 0.0229738973 430.8696
60 -552.0173776080 0.315E-03 0.5757179485 0.0230021633 437.2317
61 -552.0173137096 0.317E-03 0.5753510278 0.0229910030 441.3445
63 -552.0172977887 0.301E-03 0.5751634364 0.0229903827 457.9302
65 -552.0173028939 0.292E-03 0.5751642297 0.0229921473 460.2051
67 -552.0171599316 0.302E-03 0.5742795479 0.0229677758 471.6327
69 -552.0171548208 0.294E-03 0.5743223323 0.0229637467 477.3619
71 -552.0172355973 0.291E-03 0.5747469971 0.0229801745 490.9457
74 -552.0173495823 0.288E-03 0.5753310098 0.0230016775 492.9347
75 -552.0173388798 0.284E-03 0.5751523136 0.0230052020 496.0777
76 -552.0173272357 0.280E-03 0.5750543743 0.0230051432 505.9444
77 -552.0173745288 0.281E-03 0.5753654171 0.0230137476 510.2537
78 -552.0174209599 0.281E-03 0.5755973067 0.0230237431 518.3527
80 -552.0174544390 0.275E-03 0.5758497405 0.0230277296 525.6847
82 -552.0174235592 0.269E-03 0.5754628425 0.0230283874 532.3447
84 -552.0174535065 0.264E-03 0.5756121298 0.0230342506 534.6427
85 -552.0174141678 0.260E-03 0.5754917283 0.0230209388 536.9700
86 -552.0174499374 0.260E-03 0.5756873609 0.0230270504 548.9668
87 -552.0174664218 0.257E-03 0.5757801965 0.0230294304 551.8419
91 -552.0174299767 0.250E-03 0.5754526793 0.0230268919 564.4867
92 -552.0174578501 0.249E-03 0.5755460795 0.0230363805 571.2517
95 -552.0174329183 0.242E-03 0.5753047840 0.0230348261 578.5644
96 -552.0174266121 0.239E-03 0.5752646514 0.0230341780 582.6889
97 -552.0174839288 0.237E-03 0.5754556605 0.0230501351 586.1450
98 -552.0174963996 0.235E-03 0.5756898403 0.0230488555 592.4571
103 -552.0175279975 0.227E-03 0.5759261034 0.0230524130 595.5051
104 -552.0175303236 0.225E-03 0.5759964964 0.0230516645 613.6356
105 -552.0174923512 0.226E-03 0.5758472767 0.0230419972 616.1587
107 -552.0174802565 0.225E-03 0.5757347139 0.0230407045 627.0040
113 -552.0174960794 0.219E-03 0.5758502565 0.0230429400 675.0187
114 -552.0174945908 0.217E-03 0.5757467726 0.0230458594 678.2925
124 -552.0175236902 0.214E-03 0.5759162652 0.0230488546 682.7665
126 -552.0175011476 0.209E-03 0.5755663637 0.0230529708 692.0484
128 -552.0175345987 0.208E-03 0.5756856041 0.0230618868 704.2757
133 -552.0175355929 0.207E-03 0.5755795001 0.0230648864 708.3010
135 -552.0175066306 0.205E-03 0.5753567876 0.0230623100 716.4545
136 -552.0175362614 0.206E-03 0.5755166712 0.0230676505 720.3428
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.260368 GB ] [ VIRT MEM : 9.875908 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1730.255126 s ] [ CPU TIME: 121591.139724 s ] <<<<< ..
* Number of generators 655352
.. >>>>> [ RES MEM : 4.260368 GB ] [ VIRT MEM : 9.875908 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1730.256983 s ] [ CPU TIME: 121591.271627 s ] <<<<< ..
* Number of selectors 655352
* Number of comb teeth 100
* pt2_n_tasks_max 66
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8436122184931243
Summary at N_det = 655360
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.90649472
# PT2 -0.11104154 0.00020575
# rPT2 -0.10853783 0.00020111
#
# E+PT2 -552.01753626 0.00020575
# E+rPT2 -552.01503255 0.00020111
# ============ =============================
N_det = 655360
N_states = 1
* State 1
< S^2 > = 1.877109323932673E-003
E = -551.906494720615
Variance = 0.575516671172751
PT norm = 0.151880382136120
PT2 = -0.111041540774061
rPT2 = -0.108537828092014
E+PT2 = -552.017536261389 +/- 2.057510458644338E-004
E+rPT2 = -552.015032548707 +/- 2.011118675957936E-004
-----
Energy components
=================
State 1
---------
Vnn = 202.700650943125
Ven = -1710.42288886717
Vee = 404.072242116180
Vecp = 0.000000000000000E+000
T = 551.743501087248
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1122 -552.03906083
-0.1241 -552.04662118
-0.1587 -552.03919317
-0.2085 -552.03951687
-0.2638 -552.04089143
-0.3203 -552.04115647
-0.3716 -552.04118256
=========== ===================
* Number of unique beta determinants 165171
* Number of unique alpha determinants 165412
.. >>>>> [ RES MEM : 4.316963 GB ] [ VIRT MEM : 10.038326 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1760.520578 s ] [ CPU TIME: 123740.979727 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 1310720
* Number of threads for diagonalization 72
* Memory(Gb) 2.227058548480272
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -551.9064947214 0.001877 0.557E-03
2 -551.9085825046 0.002354 0.636E-04
3 -551.9086437689 0.002418 0.972E-05
4 -551.9086619827 0.002507 0.278E-05
5 -551.9086662283 0.002544 0.214E-06
6 -551.9086667325 0.002543 0.608E-07
7 -551.9086668371 0.002542 0.624E-08
8 -551.9086668532 0.002540 0.121E-08
9 -551.9086668556 0.002539 0.154E-09
10 -551.9086668560 0.002539 0.143E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 5.152081 GB ] [ VIRT MEM : 11.096405 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2050.429812 s ] [ CPU TIME: 143907.804951 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.921642 GB ] [ VIRT MEM : 9.630085 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2050.585320 s ] [ CPU TIME: 143913.699533 s ] <<<<< ..
* Energy of state 1 -551.9086668559513
* S^2 of state 1 0.2538868864023178E-02
* Saved determinants 1310720
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.917103 GB ] [ VIRT MEM : 9.624252 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2066.825821 s ] [ CPU TIME: 144179.339069 s ] <<<<< ..
* Number of generators 1310700
.. >>>>> [ RES MEM : 3.917103 GB ] [ VIRT MEM : 9.624252 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2066.829203 s ] [ CPU TIME: 144179.572266 s ] <<<<< ..
* Number of selectors 1310700
* Number of comb teeth 100
* pt2_n_tasks_max 132
* PT2 Energy denominator -551.9086668559513
.. >>>>> [ RES MEM : 4.094654 GB ] [ VIRT MEM : 9.806725 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2067.684435 s ] [ CPU TIME: 144237.945270 s ] <<<<< ..
* Number of generators 1310700
.. >>>>> [ RES MEM : 4.094654 GB ] [ VIRT MEM : 9.806725 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2067.687754 s ] [ CPU TIME: 144238.177194 s ] <<<<< ..
* Number of selectors 1310700
* Number of comb teeth 100
* pt2_n_tasks_max 132
* Number of tasks 1820527
* Number of fragmented tasks 31901
* Number of threads for PT2 72
* Memory (Gb) 14.20525120571256
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -552.0192833778 0.272E-02 0.5826946612 0.0226272660 159.8312
4 -552.0192552801 0.182E-02 0.5814935718 0.0226725951 217.0187
7 -552.0198894546 0.171E-02 0.5834512853 0.0228503536 241.7257
8 -552.0193883681 0.150E-02 0.5807597084 0.0227511022 258.4497
9 -552.0197611628 0.137E-02 0.5831214917 0.0227996741 292.3367
10 -552.0199260751 0.123E-02 0.5842402286 0.0228109890 297.5467
12 -552.0192714868 0.115E-02 0.5793963030 0.0227281795 304.7457
13 -552.0187855343 0.116E-02 0.5767863420 0.0226229129 322.1017
14 -552.0186206847 0.109E-02 0.5764993580 0.0225712862 334.7843
15 -552.0188242136 0.103E-02 0.5768894095 0.0226409635 361.6737
17 -552.0193462526 0.975E-03 0.5803802608 0.0227177067 371.8828
18 -552.0192520958 0.924E-03 0.5798065937 0.0227014611 389.1874
19 -552.0192368569 0.857E-03 0.5795812645 0.0227016180 410.3168
20 -552.0192190190 0.812E-03 0.5797066354 0.0226856502 422.6958
22 -552.0192416367 0.745E-03 0.5805316344 0.0226708650 437.0417
24 -552.0192881800 0.683E-03 0.5807130071 0.0226783383 461.9347
25 -552.0192561881 0.655E-03 0.5804519353 0.0226733241 484.4857
27 -552.0194214564 0.624E-03 0.5817154205 0.0226888388 503.2373
28 -552.0193665063 0.604E-03 0.5817521674 0.0226689757 519.5287
29 -552.0194874277 0.596E-03 0.5820722172 0.0227072497 533.9474
30 -552.0196255539 0.592E-03 0.5821623961 0.0227571680 560.0727
32 -552.0198115316 0.596E-03 0.5826128162 0.0228153387 575.4361
33 -552.0198492566 0.578E-03 0.5827132274 0.0228233044 580.0447
34 -552.0198622353 0.561E-03 0.5828147608 0.0228246359 596.7776
35 -552.0199982647 0.562E-03 0.5840713753 0.0228372173 621.4747
36 -552.0200377785 0.547E-03 0.5840626670 0.0228552400 625.7937
38 -552.0199951698 0.539E-03 0.5835799358 0.0228517202 630.2902
40 -552.0198154015 0.529E-03 0.5825364113 0.0228197209 634.8037
41 -552.0197310911 0.523E-03 0.5820992429 0.0228022860 658.0511
42 -552.0196969198 0.512E-03 0.5818747127 0.0227966096 689.6697
43 -552.0196516934 0.502E-03 0.5817000756 0.0227823218 714.7668
47 -552.0197344437 0.464E-03 0.5826702174 0.0227858110 733.2287
50 -552.0195068507 0.463E-03 0.5809265052 0.0227614348 767.5616
52 -552.0196078538 0.452E-03 0.5814679896 0.0227795716 779.5727
53 -552.0196263249 0.444E-03 0.5817170101 0.0227799089 804.3809
54 -552.0196462243 0.438E-03 0.5815519147 0.0227935091 813.8268
55 -552.0196374540 0.430E-03 0.5816580721 0.0227860729 829.6327
56 -552.0196211765 0.423E-03 0.5815799808 0.0227836378 830.8160
60 -552.0195702552 0.402E-03 0.5812142199 0.0227791007 846.5643
62 -552.0194556529 0.402E-03 0.5805035100 0.0227567941 848.7197
64 -552.0193991028 0.392E-03 0.5801092713 0.0227465490 861.8263
65 -552.0193576178 0.376E-03 0.5800141019 0.0227336329 866.3042
67 -552.0193162207 0.366E-03 0.5796121534 0.0227325255 868.7597
68 -552.0192549320 0.365E-03 0.5791526541 0.0227245706 878.3748
69 -552.0191937186 0.365E-03 0.5787263199 0.0227148618 887.0258
71 -552.0191743412 0.355E-03 0.5784763279 0.0227164967 902.1388
72 -552.0191543760 0.351E-03 0.5783049353 0.0227149135 909.5468
74 -552.0191008756 0.345E-03 0.5779044079 0.0227078368 953.2547
77 -552.0190815604 0.334E-03 0.5779934555 0.0227002585 975.1347
80 -552.0190580086 0.320E-03 0.5778382855 0.0226967855 991.8428
82 -552.0189900624 0.317E-03 0.5773654109 0.0226873486 1016.6657
86 -552.0188877476 0.310E-03 0.5764773641 0.0226807194 1021.5897
87 -552.0189375275 0.311E-03 0.5767193761 0.0226921765 1065.8270
91 -552.0188174795 0.309E-03 0.5757661211 0.0226768882 1069.7008
93 -552.0188090419 0.302E-03 0.5756456892 0.0226781632 1086.4445
97 -552.0187233645 0.296E-03 0.5747215536 0.0226772401 1127.0877
104 -552.0187423902 0.276E-03 0.5747105690 0.0226865839 1141.7541
105 -552.0187537433 0.273E-03 0.5747464978 0.0226893305 1171.5297
107 -552.0186970176 0.272E-03 0.5742865620 0.0226833332 1180.0517
111 -552.0187058139 0.264E-03 0.5742901141 0.0226863475 1183.1367
113 -552.0186102871 0.258E-03 0.5735750245 0.0226769126 1190.1965
114 -552.0186535019 0.259E-03 0.5737940646 0.0226858976 1203.9288
115 -552.0186757071 0.258E-03 0.5738795319 0.0226912456 1209.2987
118 -552.0186637123 0.252E-03 0.5739275540 0.0226852118 1215.0477
120 -552.0186548698 0.249E-03 0.5737031007 0.0226891543 1231.4638
122 -552.0186565831 0.245E-03 0.5738070408 0.0226863589 1254.4867
123 -552.0186076647 0.248E-03 0.5734697576 0.0226789789 1267.9486
124 -552.0186270327 0.246E-03 0.5735326929 0.0226842560 1277.0887
125 -552.0187070911 0.257E-03 0.5739300632 0.0227012993 1301.4347
126 -552.0186736714 0.248E-03 0.5737555606 0.0226951641 1314.6828
127 -552.0186924741 0.246E-03 0.5739544995 0.0226971750 1323.7516
136 -552.0186488009 0.244E-03 0.5735976178 0.0226912544 1344.0507
138 -552.0186436695 0.241E-03 0.5735036269 0.0226926572 1353.6211
139 -552.0186412579 0.239E-03 0.5734605795 0.0226927539 1366.7797
140 -552.0186546369 0.237E-03 0.5734666051 0.0226980612 1368.9538
143 -552.0186312433 0.234E-03 0.5733343552 0.0226944699 1389.8982
144 -552.0186319518 0.232E-03 0.5733405725 0.0226944433 1408.0477
147 -552.0186428339 0.228E-03 0.5733926970 0.0226965337 1415.9299
149 -552.0186955371 0.222E-03 0.5734490114 0.0227146420 1443.0037
152 -552.0186870942 0.220E-03 0.5733568286 0.0227141333 1469.6887
153 -552.0186859985 0.218E-03 0.5734185629 0.0227119267 1475.8082
154 -552.0186515320 0.220E-03 0.5732192145 0.0227051503 1492.6972
157 -552.0186657415 0.217E-03 0.5732459774 0.0227092728 1495.5137
159 -552.0186788527 0.215E-03 0.5733003906 0.0227128236 1510.0369
163 -552.0186469340 0.212E-03 0.5731745245 0.0227044292 1532.7535
165 -552.0186766754 0.205E-03 0.5733266618 0.0227099557 1549.4362
170 -552.0186292728 0.203E-03 0.5730293909 0.0227008094 1576.8450
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.886948 GB ] [ VIRT MEM : 10.763714 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3649.844729 s ] [ CPU TIME: 257156.092529 s ] <<<<< ..
* Number of generators 1310700
.. >>>>> [ RES MEM : 4.886948 GB ] [ VIRT MEM : 10.763714 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3649.847972 s ] [ CPU TIME: 257156.323423 s ] <<<<< ..
* Number of selectors 1310700
* Number of comb teeth 100
* pt2_n_tasks_max 132
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8453340691821365
Summary at N_det = 1310720
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.90866686
# PT2 -0.10996242 0.00020266
# rPT2 -0.10752159 0.00019817
#
# E+PT2 -552.01862927 0.00020266
# E+rPT2 -552.01618845 0.00019817
# ============ =============================
N_det = 1310720
N_states = 1
* State 1
< S^2 > = 2.538868864023178E-003
E = -551.908666855951
Variance = 0.573029390889867
PT norm = 0.150667877808525
PT2 = -0.109962416884614
rPT2 = -0.107521589768536
E+PT2 = -552.018629272836 +/- 2.026640181381400E-004
E+rPT2 = -552.016188445720 +/- 1.981655008725185E-004
-----
Energy components
=================
State 1
---------
Vnn = 202.700650943125
Ven = -1710.42557550401
Vee = 404.068206408976
Vecp = 0.000000000000000E+000
T = 551.748051295953
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1085 -552.13848642
-0.1122 -552.05528564
-0.1241 -552.04953310
-0.1587 -552.04057017
-0.2085 -552.04026595
-0.2638 -552.04131525
-0.3203 -552.04147377
=========== ===================
* Number of unique beta determinants 316687
* Number of unique alpha determinants 326969
.. >>>>> [ RES MEM : 4.910397 GB ] [ VIRT MEM : 10.916927 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3722.166500 s ] [ CPU TIME: 262241.905576 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 2621440
* Number of threads for diagonalization 72
* Memory(Gb) 4.442604251205921
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -551.9086668563 0.002539 0.234E-03
2 -551.9096014670 0.002909 0.807E-05
3 -551.9096108651 0.002935 0.140E-05
4 -551.9096126187 0.002968 0.172E-06
5 -551.9096129702 0.002989 0.300E-07
6 -551.9096130137 0.002991 0.284E-08
7 -551.9096130184 0.002992 0.371E-09
8 -551.9096130192 0.002992 0.798E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 6.930737 GB ] [ VIRT MEM : 13.619389 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4275.927915 s ] [ CPU TIME: 300783.310989 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.704418 GB ] [ VIRT MEM : 10.688225 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4276.192610 s ] [ CPU TIME: 300789.716163 s ] <<<<< ..
* Energy of state 1 -551.9096130191733
* S^2 of state 1 0.2992025242023115E-02
* Saved determinants 2621440
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.514050 GB ] [ VIRT MEM : 10.441353 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4309.043590 s ] [ CPU TIME: 301260.501657 s ] <<<<< ..
* Number of generators 2621385
.. >>>>> [ RES MEM : 4.514050 GB ] [ VIRT MEM : 10.441353 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4309.049704 s ] [ CPU TIME: 301260.940601 s ] <<<<< ..
* Number of selectors 2621385
* Number of comb teeth 100
* pt2_n_tasks_max 263
* PT2 Energy denominator -551.9096130191733
.. >>>>> [ RES MEM : 4.876648 GB ] [ VIRT MEM : 10.807426 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4310.682178 s ] [ CPU TIME: 301360.422647 s ] <<<<< ..
* Number of generators 2621385
.. >>>>> [ RES MEM : 4.876648 GB ] [ VIRT MEM : 10.807426 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4310.688250 s ] [ CPU TIME: 301360.859090 s ] <<<<< ..
* Number of selectors 2621385
* Number of comb teeth 100
* pt2_n_tasks_max 263
* Number of tasks 3490119
* Number of fragmented tasks 32030
* Number of threads for PT2 72
* Memory (Gb) 27.19997270759195
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -552.0198947332 0.165E-02 0.5790922665 0.0226220961 279.0679
4 -552.0203539548 0.121E-02 0.5803478671 0.0227360191 300.1389
5 -552.0185601305 0.199E-02 0.5706960612 0.0223743029 326.0320
6 -552.0193274514 0.180E-02 0.5752811931 0.0225359279 396.9259
7 -552.0194768124 0.151E-02 0.5750660952 0.0226155955 464.5999
8 -552.0190657830 0.131E-02 0.5723147726 0.0225436871 513.1669
9 -552.0192730403 0.117E-02 0.5743118705 0.0225520991 521.9809
11 -552.0190477012 0.956E-03 0.5716415085 0.0225694774 548.6785
12 -552.0185066575 0.103E-02 0.5680563552 0.0224819583 637.2930
14 -552.0189633157 0.982E-03 0.5702796979 0.0225613442 680.3186
15 -552.0190374368 0.916E-03 0.5704583210 0.0225923267 692.1290
17 -552.0191164981 0.806E-03 0.5715356643 0.0225815514 715.7777
18 -552.0190410665 0.763E-03 0.5713158263 0.0225635220 725.3457
19 -552.0189873626 0.712E-03 0.5708893482 0.0225540155 787.2604
20 -552.0187930966 0.703E-03 0.5700560466 0.0225013022 849.1036
22 -552.0187816548 0.637E-03 0.5702078009 0.0224919573 860.2186
23 -552.0187872374 0.608E-03 0.5701327192 0.0224931810 885.3351
24 -552.0188942870 0.592E-03 0.5709556017 0.0225090965 907.2936
25 -552.0189788387 0.574E-03 0.5712496516 0.0225320185 931.6906
27 -552.0187760821 0.559E-03 0.5699952745 0.0224957085 1017.8679
28 -552.0189146613 0.540E-03 0.5708156905 0.0225170171 1062.8040
30 -552.0187842026 0.521E-03 0.5700125269 0.0224959881 1084.3659
31 -552.0187725875 0.504E-03 0.5699339267 0.0224937588 1111.8379
32 -552.0187234359 0.490E-03 0.5693159870 0.0224958781 1133.5190
33 -552.0186801667 0.477E-03 0.5690300117 0.0224892417 1165.6419
34 -552.0185383006 0.484E-03 0.5683879648 0.0224568047 1187.0494
35 -552.0184331448 0.482E-03 0.5675802505 0.0224421421 1223.2028
36 -552.0184752334 0.470E-03 0.5677667417 0.0224517707 1237.8499
37 -552.0184006362 0.464E-03 0.5674452778 0.0224318584 1262.7309
38 -552.0183550655 0.454E-03 0.5672276063 0.0224226862 1266.1020
40 -552.0183455307 0.435E-03 0.5673113723 0.0224109642 1277.4299
41 -552.0183823496 0.425E-03 0.5675657831 0.0224171079 1384.3639
43 -552.0184167228 0.409E-03 0.5679362193 0.0224171584 1419.1521
45 -552.0183881700 0.391E-03 0.5678944150 0.0224059931 1447.2706
47 -552.0185245458 0.392E-03 0.5689774776 0.0224196620 1467.0299
48 -552.0184966509 0.385E-03 0.5686929841 0.0224186876 1495.5129
49 -552.0184593810 0.379E-03 0.5685595856 0.0224079887 1518.2329
51 -552.0185261568 0.368E-03 0.5684610710 0.0224369807 1600.7062
54 -552.0185538729 0.361E-03 0.5687368932 0.0224349392 1612.8589
55 -552.0185017313 0.358E-03 0.5684445054 0.0224253157 1660.1181
58 -552.0185239993 0.366E-03 0.5686610407 0.0224280252 1692.3459
60 -552.0185098075 0.353E-03 0.5685527079 0.0224263685 1713.2809
63 -552.0185847640 0.340E-03 0.5689765112 0.0224374532 1760.1649
64 -552.0185316922 0.339E-03 0.5686937496 0.0224269026 1782.9729
67 -552.0186399563 0.325E-03 0.5691041178 0.0224550443 1784.9119
68 -552.0186080291 0.322E-03 0.5690985783 0.0224442630 1789.4929
69 -552.0185620443 0.321E-03 0.5687230881 0.0224403123 1800.7429
70 -552.0185435534 0.316E-03 0.5685152117 0.0224397829 1817.3809
71 -552.0185586530 0.312E-03 0.5687988141 0.0224365746 1844.1637
72 -552.0185220941 0.310E-03 0.5684548116 0.0224347961 1850.5273
73 -552.0185829047 0.312E-03 0.5687705105 0.0224461541 1872.2739
74 -552.0186447472 0.314E-03 0.5691901901 0.0224563923 1912.0096
76 -552.0186965651 0.311E-03 0.5694899257 0.0224705325 1919.8564
77 -552.0187136984 0.307E-03 0.5696335701 0.0224730597 1935.2439
78 -552.0187052736 0.304E-03 0.5696329772 0.0224702448 1955.5069
79 -552.0187120112 0.300E-03 0.5697856959 0.0224669680 1987.8159
80 -552.0186861000 0.297E-03 0.5696230738 0.0224621259 2009.3143
82 -552.0186742316 0.290E-03 0.5695968687 0.0224583057 2026.6809
84 -552.0186382334 0.288E-03 0.5694476503 0.0224480518 2061.6016
86 -552.0185960969 0.284E-03 0.5691576717 0.0224428909 2078.3919
89 -552.0185732165 0.276E-03 0.5689927214 0.0224392558 2163.8889
92 -552.0185311927 0.271E-03 0.5688126343 0.0224304290 2173.3535
93 -552.0185431857 0.269E-03 0.5688455344 0.0224345206 2179.1093
95 -552.0185437518 0.263E-03 0.5688362650 0.0224368091 2213.7839
97 -552.0185841521 0.258E-03 0.5689197534 0.0224506101 2247.9339
100 -552.0185889055 0.256E-03 0.5691269440 0.0224476054 2249.3001
101 -552.0185742643 0.254E-03 0.5690307847 0.0224450019 2270.1939
103 -552.0185851523 0.249E-03 0.5691133771 0.0224473413 2288.2079
104 -552.0185550547 0.248E-03 0.5689782475 0.0224394188 2312.3609
105 -552.0185463597 0.246E-03 0.5689033245 0.0224383192 2337.9615
106 -552.0185548860 0.244E-03 0.5689460456 0.0224414441 2343.8419
107 -552.0185618258 0.242E-03 0.5689298908 0.0224456220 2349.6229
109 -552.0185750967 0.238E-03 0.5689181386 0.0224506018 2355.9043
110 -552.0185361372 0.239E-03 0.5687063364 0.0224427283 2375.0683
111 -552.0185715521 0.234E-03 0.5689884260 0.0224451129 2383.3777
112 -552.0185884332 0.233E-03 0.5691569201 0.0224451410 2396.2199
113 -552.0186005615 0.231E-03 0.5692368756 0.0224477648 2440.3525
117 -552.0186179853 0.224E-03 0.5691484220 0.0224573831 2470.9273
119 -552.0185657157 0.223E-03 0.5688892822 0.0224464245 2477.9276
122 -552.0185616958 0.219E-03 0.5689013512 0.0224435050 2522.7519
123 -552.0185611361 0.217E-03 0.5689483023 0.0224419291 2558.9839
124 -552.0185450970 0.216E-03 0.5688626246 0.0224390578 2570.4640
125 -552.0185394228 0.214E-03 0.5688511862 0.0224371780 2585.8381
126 -552.0185571498 0.213E-03 0.5688856228 0.0224435419 2605.2219
128 -552.0185326946 0.212E-03 0.5687985690 0.0224377137 2618.4687
131 -552.0185386310 0.207E-03 0.5688788223 0.0224390499 2620.3092
132 -552.0185561927 0.206E-03 0.5688980997 0.0224446879 2622.1658
133 -552.0185469186 0.205E-03 0.5688733169 0.0224430466 2626.6395
135 -552.0185358041 0.203E-03 0.5688611682 0.0224392777 2684.8432
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 6.657356 GB ] [ VIRT MEM : 12.078423 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7006.251597 s ] [ CPU TIME: 492353.930507 s ] <<<<< ..
* Number of generators 2621385
.. >>>>> [ RES MEM : 6.657356 GB ] [ VIRT MEM : 12.078423 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7006.257821 s ] [ CPU TIME: 492354.371646 s ] <<<<< ..
* Number of selectors 2621385
* Number of comb teeth 100
* pt2_n_tasks_max 263
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8467476469998876
Summary at N_det = 2621440
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.90961302
# PT2 -0.10892278 0.00020255
# rPT2 -0.10653228 0.00019811
#
# E+PT2 -552.01853580 0.00020255
# E+rPT2 -552.01614530 0.00019811
# ============ =============================
N_det = 2621440
N_states = 1
* State 1
< S^2 > = 2.992025242023115E-003
E = -551.909613019173
Variance = 0.568861168179359
PT norm = 0.149797455735801
PT2 = -0.108922784944444
rPT2 = -0.106532277579049
E+PT2 = -552.018535804118 +/- 2.025523588792578E-004
E+rPT2 = -552.016145296752 +/- 1.981069813026011E-004
-----
Energy components
=================
State 1
---------
Vnn = 202.700650943125
Ven = -1710.42652582323
Vee = 404.066366773769
Vecp = 0.000000000000000E+000
T = 551.749895087159
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1075 -552.01149888
-0.1085 -552.07573451
-0.1122 -552.05447690
-0.1241 -552.04976154
-0.1587 -552.04105828
-0.2085 -552.04055909
-0.2638 -552.04146666
=========== ===================
* Number of unique beta determinants 591209
* Number of unique alpha determinants 617850
.. >>>>> [ RES MEM : 6.621494 GB ] [ VIRT MEM : 13.112865 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7199.485154 s ] [ CPU TIME: 505856.001602 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 5242880
* Number of threads for diagonalization 72
* Memory(Gb) 8.778474371880293
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -551.9096130197 0.002992 0.220E-03
2 -551.9105315039 0.003310 0.609E-05
3 -551.9105388340 0.003323 0.106E-05
4 -551.9105401980 0.003342 0.130E-06
5 -551.9105405168 0.003355 0.265E-07
6 -551.9105405670 0.003356 0.583E-08
7 -551.9105405764 0.003356 0.958E-09
8 -551.9105405792 0.003356 0.256E-09
9 -551.9105405797 0.003355 0.253E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 10.623482 GB ] [ VIRT MEM : 18.282070 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8892.125078 s ] [ CPU TIME: 624159.948523 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.779789 GB ] [ VIRT MEM : 12.264477 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8892.603441 s ] [ CPU TIME: 624166.900841 s ] <<<<< ..
* Energy of state 1 -551.9105405796996
* S^2 of state 1 0.3355473441777849E-02
* Saved determinants 5242880
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.699539 GB ] [ VIRT MEM : 11.782791 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8959.398940 s ] [ CPU TIME: 625061.513411 s ] <<<<< ..
* Number of generators 5242673
.. >>>>> [ RES MEM : 5.699539 GB ] [ VIRT MEM : 11.782791 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8959.410749 s ] [ CPU TIME: 625062.361964 s ] <<<<< ..
* Number of selectors 5242673
* Number of comb teeth 100
* pt2_n_tasks_max 525
* PT2 Energy denominator -551.9105405796996
.. >>>>> [ RES MEM : 6.609730 GB ] [ VIRT MEM : 12.694252 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8963.005856 s ] [ CPU TIME: 625247.926316 s ] <<<<< ..
* Number of generators 5242673
.. >>>>> [ RES MEM : 6.609730 GB ] [ VIRT MEM : 12.694252 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8963.017031 s ] [ CPU TIME: 625247.937400 s ] <<<<< ..
* Number of selectors 5242673
* Number of comb teeth 100
* pt2_n_tasks_max 525
* Number of tasks 6707765
* Number of fragmented tasks 32185
* Number of threads for PT2 72
* Memory (Gb) 27.47591251399368
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -552.0195014440 0.588E-03 0.5707642689 0.0223020355 616.1927
4 -552.0194217151 0.404E-03 0.5697386352 0.0223416179 657.6308
5 -552.0198530751 0.695E-03 0.5729762448 0.0223980323 770.3326
6 -552.0195610572 0.639E-03 0.5732265576 0.0222967893 876.8647
7 -552.0189923543 0.799E-03 0.5678082281 0.0222769043 960.4380
8 -552.0189150992 0.752E-03 0.5681636964 0.0222212812 1109.9627
9 -552.0186154588 0.729E-03 0.5659674709 0.0221923820 1176.7027
11 -552.0180453240 0.706E-03 0.5619663603 0.0221250798 1251.9898
12 -552.0178182800 0.683E-03 0.5603001353 0.0221073697 1396.8107
13 -552.0182210514 0.749E-03 0.5632703922 0.0221452712 1491.5145
14 -552.0181865789 0.693E-03 0.5623955138 0.0221574946 1565.3071
15 -552.0181900406 0.645E-03 0.5618788667 0.0221866793 1632.2647
17 -552.0179797214 0.640E-03 0.5604646192 0.0221563441 1674.5473
18 -552.0179356762 0.605E-03 0.5603364273 0.0221373104 1772.9787
19 -552.0180038111 0.576E-03 0.5611081603 0.0221350837 1906.4562
20 -552.0180186739 0.509E-03 0.5609448535 0.0221478333 1943.2720
21 -552.0180488889 0.485E-03 0.5613166084 0.0221415737 2000.5167
22 -552.0183680122 0.564E-03 0.5630036985 0.0222031840 2056.2393
23 -552.0184942118 0.553E-03 0.5640737845 0.0222115732 2084.3792
24 -552.0184508868 0.531E-03 0.5635583095 0.0222175945 2174.0518
25 -552.0183374329 0.522E-03 0.5631132642 0.0221884953 2209.2588
26 -552.0184386492 0.512E-03 0.5640280566 0.0221954418 2297.1440
27 -552.0184013534 0.494E-03 0.5637394239 0.0221883010 2351.8408
28 -552.0185004836 0.486E-03 0.5644525166 0.0222016164 2448.3471
29 -552.0184190977 0.476E-03 0.5639730482 0.0221888184 2537.8590
30 -552.0185900763 0.497E-03 0.5650709412 0.0222083456 2617.4696
31 -552.0186422062 0.484E-03 0.5658394358 0.0221988086 2651.1947
32 -552.0186340184 0.468E-03 0.5654418107 0.0222117372 2749.8377
33 -552.0186472383 0.454E-03 0.5657492803 0.0222051953 2792.0863
34 -552.0186948999 0.443E-03 0.5660097464 0.0222189701 2900.8435
35 -552.0187384579 0.432E-03 0.5658553748 0.0222419077 2929.6627
36 -552.0186881552 0.433E-03 0.5652391828 0.0222444757 3004.2468
37 -552.0186937448 0.421E-03 0.5650901191 0.0222527526 3026.3669
39 -552.0187043880 0.401E-03 0.5653497406 0.0222495924 3143.1206
40 -552.0187769613 0.398E-03 0.5658956148 0.0222621139 3163.0637
41 -552.0187690214 0.388E-03 0.5659836585 0.0222576223 3239.9984
42 -552.0187295913 0.381E-03 0.5655287070 0.0222588380 3319.1476
43 -552.0188193310 0.383E-03 0.5661443098 0.0222734932 3404.6357
44 -552.0187422693 0.382E-03 0.5655245518 0.0222676886 3438.9697
45 -552.0188256840 0.392E-03 0.5662095624 0.0222769145 3481.3517
46 -552.0187696397 0.387E-03 0.5662048274 0.0222558972 3508.9378
47 -552.0187917926 0.380E-03 0.5662016034 0.0222638324 3614.0068
48 -552.0188818518 0.382E-03 0.5667463404 0.0222781957 3633.9152
49 -552.0188386179 0.377E-03 0.5665531118 0.0222673420 3658.1299
50 -552.0189320510 0.381E-03 0.5670560963 0.0222857612 3754.5926
51 -552.0189397288 0.374E-03 0.5669508787 0.0222938938 3782.5714
52 -552.0188817338 0.371E-03 0.5666474438 0.0222802835 3862.6368
53 -552.0189293804 0.358E-03 0.5668225598 0.0222916232 3882.5718
54 -552.0190086799 0.361E-03 0.5673455993 0.0223052477 3931.3616
55 -552.0189455516 0.360E-03 0.5669154839 0.0222962196 4000.9097
56 -552.0189912496 0.356E-03 0.5672119218 0.0223041834 4027.9607
58 -552.0190283744 0.345E-03 0.5674305565 0.0223109124 4060.7862
60 -552.0190533497 0.340E-03 0.5676399298 0.0223142061 4076.8119
61 -552.0191090032 0.339E-03 0.5680562977 0.0223207649 4141.4383
62 -552.0190825548 0.334E-03 0.5679372258 0.0223135409 4187.5745
63 -552.0190704216 0.329E-03 0.5677035463 0.0223167651 4245.2847
67 -552.0190465455 0.324E-03 0.5679825139 0.0222969611 4277.6944
68 -552.0191515213 0.336E-03 0.5685988340 0.0223157627 4315.6257
69 -552.0192707123 0.352E-03 0.5692527938 0.0223389296 4375.2606
71 -552.0193001686 0.344E-03 0.5694961693 0.0223407760 4456.2190
72 -552.0192505734 0.343E-03 0.5692250364 0.0223304775 4465.1787
74 -552.0190804293 0.333E-03 0.5681534573 0.0223040302 4580.7487
76 -552.0190873575 0.325E-03 0.5680772522 0.0223080028 4643.5732
77 -552.0191570062 0.328E-03 0.5685123258 0.0223201255 4668.3228
78 -552.0191167261 0.327E-03 0.5681847469 0.0223158338 4714.0991
79 -552.0191614061 0.325E-03 0.5684676576 0.0223219066 4720.5167
80 -552.0191068758 0.326E-03 0.5681240972 0.0223130477 4803.5418
81 -552.0190945211 0.322E-03 0.5680228994 0.0223108993 4852.5196
84 -552.0191587521 0.317E-03 0.5682062733 0.0223313047 4947.1062
85 -552.0191320345 0.314E-03 0.5681144622 0.0223245433 4988.3746
86 -552.0191428101 0.311E-03 0.5682156545 0.0223242938 5022.3107
87 -552.0191702172 0.308E-03 0.5683052159 0.0223307073 5081.0890
89 -552.0191190841 0.304E-03 0.5679467116 0.0223217042 5110.1803
90 -552.0191292080 0.301E-03 0.5680893658 0.0223199542 5121.7062
91 -552.0191125933 0.298E-03 0.5679573208 0.0223181835 5249.4166
92 -552.0190987738 0.295E-03 0.5679003092 0.0223150130 5280.0287
96 -552.0190949470 0.293E-03 0.5674514150 0.0223314152 5356.7262
97 -552.0190905691 0.290E-03 0.5673914157 0.0223318850 5382.2687
98 -552.0190831598 0.287E-03 0.5674009991 0.0223292374 5387.9595
100 -552.0190868144 0.281E-03 0.5674699206 0.0223278821 5411.2567
101 -552.0191143600 0.280E-03 0.5676731308 0.0223324546 5455.0206
103 -552.0191059356 0.276E-03 0.5676433979 0.0223317307 5560.4583
104 -552.0191133486 0.273E-03 0.5677011948 0.0223320959 5563.5527
105 -552.0191560769 0.274E-03 0.5679138441 0.0223409384 5625.7886
106 -552.0191151346 0.275E-03 0.5676386220 0.0223345320 5652.4784
107 -552.0190824481 0.274E-03 0.5673905325 0.0223309671 5653.9687
109 -552.0190591218 0.270E-03 0.5671905045 0.0223284458 5678.6466
110 -552.0190491841 0.268E-03 0.5671284977 0.0223265924 5723.7169
111 -552.0190414101 0.276E-03 0.5674727511 0.0223091407 5738.5317
112 -552.0190117606 0.275E-03 0.5672913993 0.0223042004 5786.2517
113 -552.0189657921 0.276E-03 0.5669612266 0.0222985878 5879.5187
117 -552.0189520199 0.267E-03 0.5667705591 0.0223001430 5893.7901
118 -552.0189575082 0.265E-03 0.5668191979 0.0223001766 5922.3623
119 -552.0189148127 0.266E-03 0.5665593569 0.0222929036 5926.7671
120 -552.0188776330 0.267E-03 0.5663463886 0.0222855292 6046.2447
123 -552.0188951851 0.263E-03 0.5666464901 0.0222825893 6093.5827
124 -552.0188737797 0.258E-03 0.5668150732 0.0222667414 6157.7058
125 -552.0188863965 0.256E-03 0.5669417764 0.0222668837 6201.4397
126 -552.0188796350 0.255E-03 0.5668848441 0.0222659899 6278.1996
128 -552.0189261822 0.253E-03 0.5671388227 0.0222764663 6343.3406
131 -552.0188874602 0.249E-03 0.5669023205 0.0222694785 6377.9907
132 -552.0188723706 0.247E-03 0.5668345289 0.0222655916 6410.5321
134 -552.0188424846 0.241E-03 0.5666381210 0.0222600849 6425.2877
135 -552.0188097423 0.242E-03 0.5663886808 0.0222553772 6434.6167
136 -552.0187524354 0.247E-03 0.5660457594 0.0222453741 6526.9610
137 -552.0187534097 0.245E-03 0.5660505896 0.0222455857 6567.1782
139 -552.0188163367 0.245E-03 0.5665129606 0.0222543865 6598.1176
140 -552.0188274801 0.244E-03 0.5665762973 0.0222561894 6606.3744
141 -552.0188284476 0.242E-03 0.5665380824 0.0222578033 6660.6781
142 -552.0188396957 0.241E-03 0.5665924924 0.0222603998 6670.9257
143 -552.0188426391 0.239E-03 0.5666248939 0.0222605715 6704.8403
144 -552.0188470893 0.237E-03 0.5666093896 0.0222626617 6726.3145
145 -552.0188410617 0.236E-03 0.5665545459 0.0222619687 6779.8977
147 -552.0188231145 0.233E-03 0.5665067699 0.0222576153 6833.6909
149 -552.0188451747 0.230E-03 0.5665486078 0.0222647118 6905.8090
151 -552.0188574555 0.231E-03 0.5667059098 0.0222641109 6934.8610
152 -552.0188375615 0.231E-03 0.5665977308 0.0222604803 6973.8307
153 -552.0188733076 0.232E-03 0.5668454028 0.0222651516 7044.9158
154 -552.0188985469 0.232E-03 0.5669507047 0.0222712059 7099.2791
156 -552.0188780209 0.229E-03 0.5668146138 0.0222683052 7117.0538
157 -552.0188451501 0.230E-03 0.5665837372 0.0222639270 7171.8088
159 -552.0188236982 0.228E-03 0.5664730815 0.0222587427 7211.0045
160 -552.0188345757 0.227E-03 0.5666089222 0.0222580243 7234.9947
162 -552.0188253249 0.222E-03 0.5664982629 0.0222589565 7239.1402
163 -552.0188120056 0.222E-03 0.5664714946 0.0222550492 7295.2492
165 -552.0188067655 0.219E-03 0.5664475809 0.0222538898 7356.3388
167 -552.0187632054 0.219E-03 0.5661577662 0.0222476576 7375.1458
168 -552.0187725162 0.218E-03 0.5661998867 0.0222495580 7404.9647
169 -552.0187471161 0.219E-03 0.5660529629 0.0222450301 7453.9852
170 -552.0187415767 0.217E-03 0.5660045920 0.0222445525 7467.5054
171 -552.0187422446 0.216E-03 0.5660218128 0.0222442566 7497.7223
172 -552.0187546965 0.215E-03 0.5661178516 0.0222456500 7534.0437
174 -552.0187552391 0.213E-03 0.5661040357 0.0222476955 7594.4025
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.872658 GB ] [ VIRT MEM : 13.217636 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16617.020066 s ] [ CPU TIME: 1169344.584001 s ] <<<<< ..
* Number of generators 5242673
.. >>>>> [ RES MEM : 7.872658 GB ] [ VIRT MEM : 13.217636 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16617.031219 s ] [ CPU TIME: 1169344.595069 s ] <<<<< ..
* Number of selectors 5242673
* Number of comb teeth 100
* pt2_n_tasks_max 525
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8477712328538759
Summary at N_det = 5242880
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.91054058
# PT2 -0.10821466 0.00021324
# rPT2 -0.10585953 0.00020860
#
# E+PT2 -552.01875524 0.00021324
# E+rPT2 -552.01640011 0.00020860
# ============ =============================
N_det = 5242880
N_states = 1
* State 1
< S^2 > = 3.355473441777849E-003
E = -551.910540579700
Variance = 0.566104035690802
PT norm = 0.149156614135156
PT2 = -0.108214659449321
rPT2 = -0.105859528880746
E+PT2 = -552.018755239149 +/- 2.132417949729487E-004
E+rPT2 = -552.016400108580 +/- 2.086009055371351E-004
-----
Energy components
=================
State 1
---------
Vnn = 202.700650943125
Ven = -1710.42751544373
Vee = 404.064441939601
Vecp = 0.000000000000000E+000
T = 551.751881981303
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1065 -552.05649570
-0.1075 -552.02846344
-0.1085 -552.06518395
-0.1122 -552.05429782
-0.1241 -552.04999048
-0.1587 -552.04143444
-0.2085 -552.04079341
=========== ===================
* Number of unique beta determinants 1064226
* Number of unique alpha determinants 1083688
.. >>>>> [ RES MEM : 9.048771 GB ] [ VIRT MEM : 16.357666 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17217.033572 s ] [ CPU TIME: 1210951.390440 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 10485760
* Number of threads for diagonalization 72
* Memory(Gb) 17.10775712504983
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -551.9105405801 0.003355 0.252E-03
2 -551.9116245969 0.003830 0.588E-05
3 -551.9116313246 0.003845 0.937E-06
4 -551.9116323916 0.003859 0.444E-07
5 -551.9116325052 0.003868 0.123E-07
6 -551.9116325293 0.003870 0.225E-08
7 -551.9116325336 0.003871 0.331E-09
8 -551.9116325345 0.003871 0.885E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 18.165062 GB ] [ VIRT MEM : 28.240963 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21963.839833 s ] [ CPU TIME: 1540276.359935 s ] <<<<< ..
.. >>>>> [ RES MEM : 8.946396 GB ] [ VIRT MEM : 16.207745 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21964.730823 s ] [ CPU TIME: 1540282.774037 s ] <<<<< ..
* Energy of state 1 -551.9116325345052
* S^2 of state 1 0.3870580245325056E-02
* Saved determinants 10485760
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.760464 GB ] [ VIRT MEM : 13.123901 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22100.275767 s ] [ CPU TIME: 1542071.495867 s ] <<<<< ..
* Number of generators 10485380
.. >>>>> [ RES MEM : 7.760464 GB ] [ VIRT MEM : 13.123901 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22100.298858 s ] [ CPU TIME: 1542073.154659 s ] <<<<< ..
* Number of selectors 10485380
* Number of comb teeth 100
* pt2_n_tasks_max 950
* PT2 Energy denominator -551.9116325345052
.. >>>>> [ RES MEM : 8.815968 GB ] [ VIRT MEM : 14.181847 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22108.102185 s ] [ CPU TIME: 1542480.265790 s ] <<<<< ..
* Number of generators 10485380
.. >>>>> [ RES MEM : 8.815968 GB ] [ VIRT MEM : 14.181847 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22108.124208 s ] [ CPU TIME: 1542480.287700 s ] <<<<< ..
* Number of selectors 10485380
* Number of comb teeth 100
* pt2_n_tasks_max 950
* Number of tasks 12859207
* Number of fragmented tasks 32303
* Number of threads for PT2 72
* Memory (Gb) 27.24290491864085
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -552.0220802430 0.216E-02 0.5853035036 0.0224841271 1292.4245
4 -552.0215925527 0.155E-02 0.5781361767 0.0225369482 1597.4592
5 -552.0200997095 0.195E-02 0.5703595829 0.0222056383 1808.1083
6 -552.0202480203 0.158E-02 0.5703364872 0.0222450250 2135.4010
7 -552.0197381962 0.143E-02 0.5647417002 0.0222707047 2408.9892
8 -552.0196808968 0.124E-02 0.5656712648 0.0222045790 2809.8877
9 -552.0192783363 0.116E-02 0.5627400192 0.0221716011 3014.2482
10 -552.0186713272 0.121E-02 0.5582310182 0.0221066357 3143.1072
11 -552.0188057059 0.110E-02 0.5572530819 0.0222020435 3219.9852
12 -552.0193295992 0.114E-02 0.5601636513 0.0223133753 3533.6024
13 -552.0195198449 0.110E-02 0.5624849059 0.0222875200 3747.2154
14 -552.0197300169 0.104E-02 0.5651965703 0.0222772085 4023.6699
15 -552.0196510293 0.971E-03 0.5642572030 0.0222790181 4199.2415
16 -552.0194562328 0.929E-03 0.5626078638 0.0222677093 4207.6743
17 -552.0196780544 0.900E-03 0.5643530570 0.0222945435 4393.2093
18 -552.0196570518 0.848E-03 0.5638067229 0.0222937073 4612.5874
19 -552.0193634906 0.855E-03 0.5626402124 0.0222140909 4856.8272
20 -552.0191828691 0.786E-03 0.5619012559 0.0221706159 5109.9573
22 -552.0191999128 0.722E-03 0.5621784384 0.0221621167 5388.0952
23 -552.0190126033 0.715E-03 0.5612428617 0.0221173927 5430.0165
24 -552.0189963599 0.685E-03 0.5611519181 0.0221222225 5652.4534
25 -552.0190136150 0.657E-03 0.5609519035 0.0221366378 5848.0922
27 -552.0191478476 0.674E-03 0.5622304144 0.0221390841 6077.1052
28 -552.0191196748 0.650E-03 0.5624002061 0.0221219361 6345.2422
29 -552.0193568204 0.671E-03 0.5640006928 0.0221542216 6616.9923
30 -552.0193851105 0.635E-03 0.5644394864 0.0221387487 6902.8472
31 -552.0194592995 0.619E-03 0.5648551174 0.0221507387 6951.3822
32 -552.0195886078 0.613E-03 0.5656432752 0.0221722115 7147.8741
33 -552.0196443666 0.596E-03 0.5661650495 0.0221746055 7345.5130
34 -552.0195947269 0.581E-03 0.5658996702 0.0221659832 7581.9842
35 -552.0198077581 0.603E-03 0.5670146050 0.0222040135 7687.9203
36 -552.0195865597 0.599E-03 0.5659068395 0.0221529393 7866.5212
37 -552.0196598430 0.587E-03 0.5661412234 0.0221754602 7925.4698
38 -552.0196088975 0.573E-03 0.5657490923 0.0221702350 8008.8423
39 -552.0196701510 0.562E-03 0.5661317628 0.0221804567 8117.3042
40 -552.0196728574 0.547E-03 0.5658539710 0.0221920924 8209.8124
41 -552.0196450107 0.535E-03 0.5655743749 0.0221904187 8481.5934
42 -552.0195409350 0.532E-03 0.5650612426 0.0221687253 8708.7819
43 -552.0194277717 0.532E-03 0.5642876505 0.0221541079 8924.8957
44 -552.0195526929 0.534E-03 0.5646889003 0.0221887647 9017.0968
45 -552.0194880912 0.508E-03 0.5649260509 0.0221564868 9119.6303
46 -552.0194559735 0.498E-03 0.5648001907 0.0221487381 9159.8044
47 -552.0194927813 0.489E-03 0.5649197717 0.0221618484 9443.5023
48 -552.0194589877 0.480E-03 0.5646812666 0.0221556671 9576.5043
49 -552.0194342304 0.470E-03 0.5643987425 0.0221545390 9626.6199
50 -552.0194156494 0.461E-03 0.5641925917 0.0221558970 9836.1678
51 -552.0193891846 0.453E-03 0.5641343927 0.0221474914 9907.6407
52 -552.0193717946 0.444E-03 0.5641838928 0.0221387541 10052.8640
53 -552.0194208969 0.439E-03 0.5645959599 0.0221416053 10098.5614
54 -552.0194155423 0.430E-03 0.5645306601 0.0221434922 10340.6471
55 -552.0194278272 0.422E-03 0.5646479165 0.0221443231 10346.5183
56 -552.0194574809 0.416E-03 0.5649752036 0.0221416530 10392.9422
58 -552.0194353505 0.402E-03 0.5648855487 0.0221388189 10641.6542
60 -552.0194228156 0.396E-03 0.5648891075 0.0221339845 10676.2662
61 -552.0194161331 0.389E-03 0.5648288556 0.0221320530 10778.1302
62 -552.0193998069 0.383E-03 0.5648563836 0.0221239914 10856.1643
63 -552.0194521859 0.381E-03 0.5650845381 0.0221355426 10973.7802
64 -552.0193271478 0.408E-03 0.5642204712 0.0221179834 11090.3029
67 -552.0192761097 0.395E-03 0.5639725662 0.0221053570 11222.0392
68 -552.0192737262 0.389E-03 0.5640424026 0.0221024362 11265.0843
69 -552.0192328707 0.386E-03 0.5637563484 0.0220958504 11451.9321
71 -552.0192171672 0.378E-03 0.5636852362 0.0220914573 11660.8163
72 -552.0192199429 0.373E-03 0.5636743966 0.0220929407 11669.1332
73 -552.0192096421 0.368E-03 0.5635444851 0.0220924926 11682.7273
74 -552.0192185659 0.363E-03 0.5635536193 0.0220952448 11908.6462
76 -552.0192814537 0.363E-03 0.5637170671 0.0221158609 11993.2095
77 -552.0193132599 0.360E-03 0.5639240207 0.0221212540 12218.7852
78 -552.0193162937 0.355E-03 0.5638894159 0.0221229030 12361.1766
80 -552.0193200421 0.348E-03 0.5639324362 0.0221219502 12550.1083
81 -552.0192920491 0.345E-03 0.5638717816 0.0221124653 12578.1095
82 -552.0192775160 0.341E-03 0.5639102226 0.0221073219 12671.3323
83 -552.0192915480 0.337E-03 0.5640599261 0.0221096492 12767.1947
84 -552.0192428055 0.336E-03 0.5637549600 0.0221022762 12861.9042
85 -552.0192472857 0.332E-03 0.5637753232 0.0221033355 12921.4690
86 -552.0193040388 0.335E-03 0.5638060165 0.0221250943 13128.7743
87 -552.0193905876 0.343E-03 0.5642475039 0.0221416174 13265.9345
89 -552.0193165087 0.341E-03 0.5637633825 0.0221296929 13348.4532
90 -552.0193552753 0.339E-03 0.5639229547 0.0221385890 13395.3575
91 -552.0194496514 0.349E-03 0.5646560502 0.0221514099 13518.1408
92 -552.0194391844 0.345E-03 0.5645490901 0.0221513386 13596.6852
93 -552.0193893088 0.345E-03 0.5641680309 0.0221456842 13656.4249
94 -552.0193562433 0.343E-03 0.5639896817 0.0221387759 13663.2400
95 -552.0193570768 0.339E-03 0.5640393934 0.0221394756 13719.8995
96 -552.0193470956 0.336E-03 0.5639137084 0.0221391535 13802.0793
97 -552.0193565590 0.332E-03 0.5639788940 0.0221393416 13945.5013
98 -552.0192931880 0.336E-03 0.5634777093 0.0221323565 14026.9701
100 -552.0193751066 0.334E-03 0.5638266308 0.0221515633 14142.3281
103 -552.0192451941 0.333E-03 0.5630557693 0.0221282256 14312.5765
104 -552.0191997048 0.333E-03 0.5628121361 0.0221194072 14484.5499
105 -552.0191857721 0.330E-03 0.5627045269 0.0221175892 14611.4882
107 -552.0191961771 0.325E-03 0.5627837772 0.0221174914 14636.6023
109 -552.0191738204 0.320E-03 0.5626479644 0.0221146149 14761.9692
110 -552.0191731427 0.317E-03 0.5627014913 0.0221119554 14767.9361
111 -552.0191968104 0.315E-03 0.5629034311 0.0221145036 14882.6027
112 -552.0191851132 0.312E-03 0.5628428934 0.0221139286 14931.4601
113 -552.0192368669 0.307E-03 0.5631024371 0.0221247337 15049.7970
114 -552.0192573892 0.305E-03 0.5631858633 0.0221293116 15059.3617
115 -552.0192261464 0.304E-03 0.5630098747 0.0221237558 15166.6514
117 -552.0192639181 0.305E-03 0.5633997892 0.0221248489 15255.0672
118 -552.0193018848 0.304E-03 0.5636802017 0.0221286522 15260.2285
119 -552.0193418003 0.305E-03 0.5639050320 0.0221357669 15323.0948
120 -552.0193338165 0.302E-03 0.5639031676 0.0221325164 15444.5625
121 -552.0193515491 0.300E-03 0.5639458683 0.0221372809 15456.8710
122 -552.0193348320 0.298E-03 0.5638188172 0.0221359036 15515.8730
123 -552.0193047556 0.297E-03 0.5636614831 0.0221300514 15758.1651
124 -552.0192892687 0.295E-03 0.5635489409 0.0221275090 15845.7563
125 -552.0193048069 0.293E-03 0.5635972727 0.0221321636 16024.3192
126 -552.0192963501 0.291E-03 0.5635642090 0.0221282681 16155.3983
128 -552.0193127353 0.288E-03 0.5635568569 0.0221343801 16280.9674
129 -552.0192754819 0.288E-03 0.5633486856 0.0221282372 16293.3543
131 -552.0192978956 0.284E-03 0.5634979148 0.0221310878 16500.3673
135 -552.0193379803 0.278E-03 0.5636821591 0.0221376289 16610.2473
137 -552.0193600648 0.276E-03 0.5637981688 0.0221425200 16868.4437
138 -552.0193678094 0.274E-03 0.5639108038 0.0221395137 16914.4093
139 -552.0193616430 0.272E-03 0.5638461880 0.0221389820 16929.6603
141 -552.0194250797 0.272E-03 0.5642219901 0.0221507812 17069.0714
142 -552.0194155161 0.270E-03 0.5641871063 0.0221485151 17101.5775
143 -552.0194064144 0.269E-03 0.5640748222 0.0221490363 17214.7373
144 -552.0194116778 0.267E-03 0.5641411490 0.0221491909 17242.9785
145 -552.0194491573 0.268E-03 0.5643262290 0.0221564667 17334.6481
147 -552.0194778339 0.268E-03 0.5645943862 0.0221574290 17528.4133
149 -552.0195199922 0.266E-03 0.5648475965 0.0221644951 17600.3907
150 -552.0195199951 0.264E-03 0.5649006812 0.0221629317 17604.2857
151 -552.0195179762 0.262E-03 0.5649930289 0.0221595038 17686.2744
152 -552.0195111977 0.261E-03 0.5651010198 0.0221541511 17874.0731
153 -552.0195283577 0.259E-03 0.5652245758 0.0221563548 17944.4101
154 -552.0195331632 0.258E-03 0.5653003612 0.0221561973 18010.5900
155 -552.0195094104 0.257E-03 0.5651629499 0.0221520784 18140.8595
156 -552.0195133029 0.256E-03 0.5652147822 0.0221521979 18210.2188
157 -552.0194906437 0.255E-03 0.5651274480 0.0221463355 18263.6732
158 -552.0195301143 0.256E-03 0.5653941941 0.0221524530 18294.2071
159 -552.0195411178 0.255E-03 0.5654790725 0.0221535516 18357.4233
160 -552.0194770616 0.251E-03 0.5651559612 0.0221400812 18490.4182
161 -552.0195247775 0.254E-03 0.5654447530 0.0221486104 18491.8630
162 -552.0195247362 0.252E-03 0.5653953803 0.0221495840 18564.1066
163 -552.0195569237 0.253E-03 0.5655852456 0.0221553061 18623.0008
165 -552.0195674822 0.250E-03 0.5656752233 0.0221556520 18715.2133
167 -552.0195271828 0.249E-03 0.5655067602 0.0221475381 18761.2796
169 -552.0195184765 0.246E-03 0.5654895026 0.0221450058 18909.2355
170 -552.0195147476 0.244E-03 0.5655055607 0.0221431057 19023.5962
171 -552.0195215589 0.243E-03 0.5655303208 0.0221449443 19137.4328
172 -552.0195289126 0.242E-03 0.5656129300 0.0221447255 19209.5935
174 -552.0195203244 0.241E-03 0.5655778920 0.0221423717 19316.2864
175 -552.0194996833 0.240E-03 0.5654563641 0.0221388585 19359.7357
176 -552.0194903317 0.239E-03 0.5653893682 0.0221375370 19391.8240
177 -552.0194160953 0.226E-03 0.5649335310 0.0221256781 19575.3482
179 -552.0194044500 0.223E-03 0.5647858554 0.0221259384 19610.5904
181 -552.0193732368 0.222E-03 0.5645801230 0.0221205165 19678.3072
182 -552.0193713086 0.221E-03 0.5645407154 0.0221210258 19781.3990
183 -552.0193823139 0.220E-03 0.5645766195 0.0221237377 19806.0574
184 -552.0193958315 0.219E-03 0.5645957578 0.0221283983 19824.4216
185 -552.0193939567 0.218E-03 0.5645865673 0.0221277966 19860.4400
186 -552.0194346079 0.220E-03 0.5648268736 0.0221346710 19923.4793
188 -552.0194212110 0.205E-03 0.5647833340 0.0221307060 19959.2792
189 -552.0194108685 0.204E-03 0.5647959408 0.0221266262 19999.4124
190 -552.0193944738 0.204E-03 0.5647584398 0.0221220882 20078.0975
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 11.220699 GB ] [ VIRT MEM : 17.047161 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42223.901382 s ] [ CPU TIME: 2975386.493906 s ] <<<<< ..
* Number of generators 10485380
.. >>>>> [ RES MEM : 11.220699 GB ] [ VIRT MEM : 17.047161 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42223.925198 s ] [ CPU TIME: 2975386.517167 s ] <<<<< ..
* Number of selectors 10485380
* Number of comb teeth 100
* pt2_n_tasks_max 950
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
Summary at N_det = 10485760
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.91163253
# PT2 -0.10776194 0.00020368
# rPT2 -0.10542962 0.00019927
#
# E+PT2 -552.01939447 0.00020368
# E+rPT2 -552.01706215 0.00019927
# ============ =============================
N_det = 10485760
N_states = 1
* State 1
< S^2 > = 3.870580245325056E-003
E = -551.911632534505
Variance = 0.564758439818960
PT norm = 0.148734959483739
PT2 = -0.107761939307317
rPT2 = -0.105429616045159
E+PT2 = -552.019394473813 +/- 2.036765633882717E-004
E+rPT2 = -552.017062150550 +/- 1.992683317825650E-004
-----
Energy components
=================
State 1
---------
Vnn = 202.700650943125
Ven = -1710.42817875908
Vee = 404.061920682669
Vecp = 0.000000000000000E+000
T = 551.753974598783
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1059 -552.17941792
-0.1065 -552.10039656
-0.1075 -552.05488351
-0.1085 -552.07307739
-0.1122 -552.05827549
-0.1241 -552.05121918
-0.1587 -552.04205500
=========== ===================
Wall time: 11:44:10
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