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Ec/pyrazine/cc-pvdz/pyrazine.localized.nofci.out

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2020-12-04 11:50:04 +01:00
Date: 30/11/2020 11:17:29
===============
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 : pyrazine.localized
Task server running : tcp://172.28.0.242:41279
* mo_num 104
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.010883 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.183099 s ] [ CPU TIME: 11.999673 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.010883 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.270077 s ] [ CPU TIME: 12.408216 s ] <<<<< ..
* N_int 2
MO map initialized: 14908530
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.011089 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.291861 s ] [ CPU TIME: 13.874475 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011089 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.293843 s ] [ CPU TIME: 14.013575 s ] <<<<< ..
AO map initialized : 18638565
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.011414 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.300556 s ] [ CPU TIME: 14.467732 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011456 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.304127 s ] [ CPU TIME: 14.710012 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.011486 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.308912 s ] [ CPU TIME: 14.999457 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.011543 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.313041 s ] [ CPU TIME: 15.247012 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.011711 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.338326 s ] [ CPU TIME: 17.007658 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.011711 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.339964 s ] [ CPU TIME: 17.122211 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.013187 GB ] [ VIRT MEM : 5.010490 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.656507 s ] [ CPU TIME: 34.849644 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.013325 GB ] [ VIRT MEM : 5.010490 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.660286 s ] [ CPU TIME: 35.112768 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.013355 GB ] [ VIRT MEM : 5.010490 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.664153 s ] [ CPU TIME: 35.381784 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.013367 GB ] [ VIRT MEM : 5.010490 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.667211 s ] [ CPU TIME: 35.594389 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 1.128146 0.695926
C 6.000000 0.000000 -1.128146 0.695926
C 6.000000 0.000000 1.128146 -0.695926
C 6.000000 0.000000 -1.128146 -0.695926
N 7.000000 0.000000 0.000000 1.410893
N 7.000000 0.000000 0.000000 -1.410893
H 1.000000 0.000000 2.057184 1.244806
H 1.000000 0.000000 -2.057184 1.244806
H 1.000000 0.000000 2.057184 -1.244806
H 1.000000 0.000000 -2.057184 -1.244806
================ ============ ============ ============ ============
Sorting the map
AO integrals provided:
Size of AO map : 112.418842315674 MB
Number of AO integrals : 9711827
cpu time : 381.297137000000 s
wall time : 6.19174814224243 s ( x 61.5814998027209 )
AO -> MO integrals transformation
---------------------------------
Read mo_coef
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.129333 GB ] [ VIRT MEM : 5.190498 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.576685 s ] [ CPU TIME: 398.895823 s ] <<<<< ..
Buffers : 39.22267 MB / core
12.72727 % in 5.78917717933655 s 243.105922698975 MB
95.45454 % in 7.56442308425903 s 243.111721038818 MB
Molecular integrals provided:
Size of MO map 243.111721038818 MB
Number of MO integrals: 14908530
cpu time : 509.801645000000 s
wall time : 8.64381790161133 s ( x 58.9787580907929 )
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.656204 GB ] [ VIRT MEM : 5.761921 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.178280 s ] [ CPU TIME: 908.394061 s ] <<<<< ..
* mo_label Natural
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.656204 GB ] [ VIRT MEM : 5.761921 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.470909 s ] [ CPU TIME: 921.269496 s ] <<<<< ..
* Number of determinants 1
* Dimension of the psi arrays 83885877
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.281055 GB ] [ VIRT MEM : 6.386925 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.211965 s ] [ CPU TIME: 921.717638 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.281055 GB ] [ VIRT MEM : 6.386925 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.212664 s ] [ CPU TIME: 921.718141 s ] <<<<< ..
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 3.781132 GB ] [ VIRT MEM : 8.886929 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.639437 s ] [ CPU TIME: 925.122114 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.781357 GB ] [ VIRT MEM : 8.886929 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.966234 s ] [ CPU TIME: 940.676835 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 3.781357 GB ] [ VIRT MEM : 8.886929 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.967079 s ] [ CPU TIME: 940.735928 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 3.781586 GB ] [ VIRT MEM : 11.386932 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.968505 s ] [ CPU TIME: 940.831357 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 3.808533 GB ] [ VIRT MEM : 11.433823 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.972994 s ] [ CPU TIME: 941.142608 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 3.808533 GB ] [ VIRT MEM : 11.433823 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.973793 s ] [ CPU TIME: 941.198578 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 3.808533 GB ] [ VIRT MEM : 11.433823 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.156510 s ] [ CPU TIME: 953.958149 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 3.808533 GB ] [ VIRT MEM : 11.433823 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.157281 s ] [ CPU TIME: 954.012522 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 4.812737 GB ] [ VIRT MEM : 13.326408 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.752577 s ] [ CPU TIME: 999.056321 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 4.812737 GB ] [ VIRT MEM : 13.326408 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.111382 s ] [ CPU TIME: 999.057890 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 4.816254 GB ] [ VIRT MEM : 13.392628 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.196840 s ] [ CPU TIME: 1001.625259 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 4.816254 GB ] [ VIRT MEM : 13.392628 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.198137 s ] [ CPU TIME: 1001.717032 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 4.817902 GB ] [ VIRT MEM : 13.392628 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.231035 s ] [ CPU TIME: 1003.169923 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 4.817902 GB ] [ VIRT MEM : 13.392628 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.256638 s ] [ CPU TIME: 1004.983960 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 4.817902 GB ] [ VIRT MEM : 13.392628 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.445251 s ] [ CPU TIME: 1018.345466 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 4.817902 GB ] [ VIRT MEM : 13.392628 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.446100 s ] [ CPU TIME: 1018.405583 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.817902 GB ] [ VIRT MEM : 13.392628 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.580978 s ] [ CPU TIME: 1021.267244 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 4.817902 GB ] [ VIRT MEM : 13.392628 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.581731 s ] [ CPU TIME: 1021.267714 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.817902 GB ] [ VIRT MEM : 13.392628 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.581996 s ] [ CPU TIME: 1021.267918 s ] <<<<< ..
* Nuclear repulsion energy 209.0820442689538
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 4.817902 GB ] [ VIRT MEM : 13.392628 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.613103 s ] [ CPU TIME: 1021.268642 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 9.505482 GB ] [ VIRT MEM : 18.080147 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34.958453 s ] [ CPU TIME: 1038.761717 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 9.505482 GB ] [ VIRT MEM : 18.080147 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34.959080 s ] [ CPU TIME: 1038.762190 s ] <<<<< ..
* Target maximum memory (GB) 2000
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 9.505482 GB ] [ VIRT MEM : 18.080147 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35.155819 s ] [ CPU TIME: 1038.763084 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 9.506298 GB ] [ VIRT MEM : 18.080147 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.169988 s ] [ CPU TIME: 1038.806231 s ] <<<<< ..
* Energy of state 1 -262.7012198089373
* 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 : 9.507526 GB ] [ VIRT MEM : 23.080414 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 58.349320 s ] [ CPU TIME: 1057.921760 s ] <<<<< ..
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 9.507526 GB ] [ VIRT MEM : 23.080414 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 58.350215 s ] [ CPU TIME: 1057.985977 s ] <<<<< ..
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 9.508408 GB ] [ VIRT MEM : 26.205421 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 58.351429 s ] [ CPU TIME: 1058.065394 s ] <<<<< ..
.. >>>>> [ RES MEM : 9.508408 GB ] [ VIRT MEM : 26.205421 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 58.351850 s ] [ CPU TIME: 1058.095430 s ] <<<<< ..
* Number of generators 1
.. >>>>> [ RES MEM : 9.508408 GB ] [ VIRT MEM : 26.205421 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 58.352229 s ] [ CPU TIME: 1058.123012 s ] <<<<< ..
* Number of selectors 1
* Number of comb teeth 1
* Number of core MOs 6
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.7012198089373
* Estimated memory/thread (Gb) 0.1490116119384766E-06
* Number of virtual MOs 0
* Number of active MOs 98
Active MOs:
7 8 9 10 11 12
13 14 15 16 17 18
19 20 21 22 23 24
25 26 27 28 29 30
31 32 33 34 35 36
37 38 39 40 41 42
43 44 45 46 47 48
49 50 51 52 53 54
55 56 57 58 59 60
61 62 63 64 65 66
67 68 69 70 71 72
73 74 75 76 77 78
79 80 81 82 83 84
85 86 87 88 89 90
91 92 93 94 95 96
97 98 99 100 101 102
103 104
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 9.509338 GB ] [ VIRT MEM : 33.080536 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 67.253542 s ] [ CPU TIME: 1083.234985 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 9.508934 GB ] [ VIRT MEM : 33.080540 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 68.057586 s ] [ CPU TIME: 1088.897564 s ] <<<<< ..
.. >>>>> [ RES MEM : 9.508934 GB ] [ VIRT MEM : 33.080540 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 72.031035 s ] [ CPU TIME: 1119.589823 s ] <<<<< ..
* Number of generators 1
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Saved determinants 5
* Number of unique beta determinants 5
* Number of unique alpha determinants 5
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 9.508965 GB ] [ VIRT MEM : 33.080544 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 95.263020 s ] [ CPU TIME: 1160.269508 s ] <<<<< ..
* Number of selectors 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio -0.2931219956002473E-02
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.70121981
# PT2 -0.73737937 0.00000000
# rPT2 -0.61284595 0.00000000
#
# E+PT2 -263.43859918 0.00000000
# E+rPT2 -263.31406576 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -262.701219808937
Variance = 2.76635947472708
PT norm = 0.450782758921955
PT2 = -0.737379367834897
rPT2 = -0.612845948246754
E+PT2 = -263.438599176772 +/- 0.000000000000000E+000
E+rPT2 = -263.314065757184 +/- 0.000000000000000E+000
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 9.508965 GB ] [ VIRT MEM : 33.080544 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 95.265490 s ] [ CPU TIME: 1160.444312 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 = 209.082044268954
Ven = -1031.87424290559
Vee = 297.502398331623
Vecp = 0.000000000000000E+000
T = 262.588580496079
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 9.512695 GB ] [ VIRT MEM : 33.080544 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 95.928711 s ] [ CPU TIME: 1180.137181 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 9.512695 GB ] [ VIRT MEM : 33.080544 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 95.932062 s ] [ CPU TIME: 1180.364810 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 9.512695 GB ] [ VIRT MEM : 33.080544 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 95.935062 s ] [ CPU TIME: 1180.570319 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 9.513138 GB ] [ VIRT MEM : 33.080544 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 104.302072 s ] [ CPU TIME: 1252.042022 s ] <<<<< ..
* Energy of state 1 -262.7275572419405
* S^2 of state 1 0.000000000000000
* Saved determinants 5
--------------------------------------------------------------------------------
* Number of unique beta determinants 5
* Number of unique alpha determinants 5
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 9.513313 GB ] [ VIRT MEM : 33.080544 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 110.586874 s ] [ CPU TIME: 1295.197756 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 9.513313 GB ] [ VIRT MEM : 33.080544 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 110.587285 s ] [ CPU TIME: 1295.227644 s ] <<<<< ..
* Number of selectors 5
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.7275572419405
.. >>>>> [ RES MEM : 12.950726 GB ] [ VIRT MEM : 36.518055 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 115.266369 s ] [ CPU TIME: 1326.548407 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 12.950726 GB ] [ VIRT MEM : 36.518055 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 115.266653 s ] [ CPU TIME: 1326.548639 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) 0.5893142335116864E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
4 -263.4359269108 0.00 2.6844589144 0.1936605071 0.5489
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.951019 GB ] [ VIRT MEM : 36.518055 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 125.358171 s ] [ CPU TIME: 1374.249922 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 12.951019 GB ] [ VIRT MEM : 36.518055 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 125.358458 s ] [ CPU TIME: 1374.250158 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 0.3971960441043634E-01
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.72755724
# PT2 -0.70836967 0.00000000
# rPT2 -0.59344316 0.00000000
#
# E+PT2 -263.43592691 0.00000000
# E+rPT2 -263.32100041 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -262.727557241940
Variance = 2.68445891443761
PT norm = 0.440068752730661
PT2 = -0.708369668843617
rPT2 = -0.593443164628817
E+PT2 = -263.435926910784 +/- 0.000000000000000E+000
E+rPT2 = -263.321000406569 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 209.082044268954
Ven = -1031.91439660068
Vee = 297.471510226869
Vecp = 0.000000000000000E+000
T = 262.633284862913
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6128 -263.53309988
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 12.951027 GB ] [ VIRT MEM : 36.518055 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 130.756719 s ] [ CPU TIME: 1435.119826 s ] <<<<< ..
* Energy of state 1 -262.7447497584749
* S^2 of state 1 0.000000000000000
* Saved determinants 10
--------------------------------------------------------------------------------
* Number of unique beta determinants 10
* Number of unique alpha determinants 10
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.951199 GB ] [ VIRT MEM : 36.518093 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 133.347315 s ] [ CPU TIME: 1462.846155 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 12.951199 GB ] [ VIRT MEM : 36.518093 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 133.347709 s ] [ CPU TIME: 1462.875008 s ] <<<<< ..
* Number of selectors 10
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.7447497584749
.. >>>>> [ RES MEM : 12.951199 GB ] [ VIRT MEM : 36.518093 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 135.993970 s ] [ CPU TIME: 1492.308018 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 12.951199 GB ] [ VIRT MEM : 36.518093 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 135.994264 s ] [ CPU TIME: 1492.308260 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) 0.5947294458746910E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
9 -263.4274549139 0.00 2.6210683860 0.1843329376 0.5230
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.951477 GB ] [ VIRT MEM : 36.518093 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 146.522956 s ] [ CPU TIME: 1543.890059 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 12.951477 GB ] [ VIRT MEM : 36.518093 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 146.523244 s ] [ CPU TIME: 1543.890296 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 0.6751823373278608E-01
Summary at N_det = 10
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.74474976
# PT2 -0.68270516 0.00000000
# rPT2 -0.57644699 0.00000000
#
# E+PT2 -263.42745491 0.00000000
# E+rPT2 -263.32119675 0.00000000
# ============ =============================
N_det = 10
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -262.744749758475
Variance = 2.62106838598050
PT norm = 0.429340118791366
PT2 = -0.682705155433179
rPT2 = -0.576446988643641
E+PT2 = -263.427454913908 +/- 0.000000000000000E+000
E+rPT2 = -263.321196747119 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 209.082044268954
Ven = -1031.92350304373
Vee = 297.441557673550
Vecp = 0.000000000000000E+000
T = 262.655151342749
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5934 -263.32785589
-0.6128 -263.43742563
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 12.951477 GB ] [ VIRT MEM : 36.518093 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 160.504524 s ] [ CPU TIME: 1609.151111 s ] <<<<< ..
* Energy of state 1 -262.7681053409462
* S^2 of state 1 0.000000000000000
* Saved determinants 20
--------------------------------------------------------------------------------
* Number of unique beta determinants 20
* Number of unique alpha determinants 20
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.951588 GB ] [ VIRT MEM : 36.518135 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 166.435778 s ] [ CPU TIME: 1639.125129 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 12.951588 GB ] [ VIRT MEM : 36.518135 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 166.436165 s ] [ CPU TIME: 1639.153213 s ] <<<<< ..
* Number of selectors 20
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.7681053409462
.. >>>>> [ RES MEM : 12.951588 GB ] [ VIRT MEM : 36.518135 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 169.074882 s ] [ CPU TIME: 1668.480327 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 12.951588 GB ] [ VIRT MEM : 36.518135 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 169.075168 s ] [ CPU TIME: 1668.480559 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) 0.6055598706007003E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
19 -263.4210167349 0.00 2.5444638952 0.1739212179 0.5735
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.951614 GB ] [ VIRT MEM : 36.518135 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 178.573065 s ] [ CPU TIME: 1721.853894 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 12.951614 GB ] [ VIRT MEM : 36.518135 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 178.573352 s ] [ CPU TIME: 1721.854130 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 0.1047756130008852
Summary at N_det = 20
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.76810534
# PT2 -0.65291139 0.00000000
# rPT2 -0.55617991 0.00000000
#
# E+PT2 -263.42101673 0.00000000
# E+rPT2 -263.32428525 0.00000000
# ============ =============================
N_det = 20
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -262.768105340946
Variance = 2.54446389520239
PT norm = 0.417038628842723
PT2 = -0.652911394002248
rPT2 = -0.556179907152606
E+PT2 = -263.421016734948 +/- 0.000000000000000E+000
E+rPT2 = -263.324285248099 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 209.082044268954
Ven = -1031.94240800506
Vee = 297.403980702486
Vecp = 0.000000000000000E+000
T = 262.688277692674
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5764 -263.40904152
-0.5934 -263.37405314
-0.6128 -263.41715627
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 12.951614 GB ] [ VIRT MEM : 36.518135 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 198.949159 s ] [ CPU TIME: 1835.079849 s ] <<<<< ..
* Energy of state 1 -262.8035106000772
* S^2 of state 1 0.3605604316627431E-03
* Saved determinants 40
--------------------------------------------------------------------------------
* Number of unique beta determinants 37
* Number of unique alpha determinants 37
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.951733 GB ] [ VIRT MEM : 36.518196 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 204.969001 s ] [ CPU TIME: 1872.161725 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 12.951733 GB ] [ VIRT MEM : 36.518196 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 204.969386 s ] [ CPU TIME: 1872.189528 s ] <<<<< ..
* Number of selectors 40
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.8035106000772
.. >>>>> [ RES MEM : 12.951733 GB ] [ VIRT MEM : 36.518196 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 207.627030 s ] [ CPU TIME: 1908.507926 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 12.951733 GB ] [ VIRT MEM : 36.518196 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 207.627316 s ] [ CPU TIME: 1908.508161 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) 0.6272207200527191E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
39 -263.4215544959 0.00 2.4358041457 0.1632014155 0.7795
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.952618 GB ] [ VIRT MEM : 36.518196 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 217.419955 s ] [ CPU TIME: 1987.304645 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 12.952618 GB ] [ VIRT MEM : 36.518196 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 217.420242 s ] [ CPU TIME: 1987.304881 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 0.1590612948837420
Summary at N_det = 40
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.80351060
# PT2 -0.61804390 0.00000000
# rPT2 -0.53133008 0.00000000
#
# E+PT2 -263.42155450 0.00000000
# E+rPT2 -263.33484068 0.00000000
# ============ =============================
N_det = 40
N_states = 1
* State 1
< S^2 > = 3.605604316627431E-004
E = -262.803510600077
Variance = 2.43580414574420
PT norm = 0.403981949446351
PT2 = -0.618043895820793
rPT2 = -0.531330075425127
E+PT2 = -263.421554495898 +/- 0.000000000000000E+000
E+rPT2 = -263.334840675502 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 209.082044268954
Ven = -1031.90703186169
Vee = 297.316294680487
Vecp = 0.000000000000000E+000
T = 262.705182312171
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5562 -263.56053299
-0.5764 -263.49703066
-0.5934 -263.45172128
-0.6128 -263.45387231
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 12.953331 GB ] [ VIRT MEM : 36.530079 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 234.085693 s ] [ CPU TIME: 2068.586811 s ] <<<<< ..
* Energy of state 1 -262.8429442963106
* S^2 of state 1 0.3613870414430610E-26
* Saved determinants 80
--------------------------------------------------------------------------------
* Number of unique beta determinants 48
* Number of unique alpha determinants 48
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.953602 GB ] [ VIRT MEM : 36.530262 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 237.859480 s ] [ CPU TIME: 2092.436388 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 12.953602 GB ] [ VIRT MEM : 36.530262 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 237.859871 s ] [ CPU TIME: 2092.464741 s ] <<<<< ..
* Number of selectors 80
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.8429442963106
.. >>>>> [ RES MEM : 12.953602 GB ] [ VIRT MEM : 36.530262 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 240.516354 s ] [ CPU TIME: 2128.815508 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 12.953602 GB ] [ VIRT MEM : 36.530262 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 240.516638 s ] [ CPU TIME: 2128.815741 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) 0.6705424189567566E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.3094009550 0.130 2.2056021202 0.1109547289 1.0717
76 -263.4155390238 0.00 2.3107599170 0.1482852240 1.3658
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.955997 GB ] [ VIRT MEM : 36.530262 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 251.156179 s ] [ CPU TIME: 2253.999086 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 12.955997 GB ] [ VIRT MEM : 36.530262 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 251.156465 s ] [ CPU TIME: 2253.999321 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 0.2191302231800085
Summary at N_det = 80
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.84294430
# PT2 -0.57259473 0.00000000
# rPT2 -0.49865200 0.00000000
#
# E+PT2 -263.41553902 0.00000000
# E+rPT2 -263.34159630 0.00000000
# ============ =============================
N_det = 80
N_states = 1
* State 1
< S^2 > = 3.613870414430610E-027
E = -262.842944296311
Variance = 2.31075991698503
PT norm = 0.385078205012405
PT2 = -0.572594727492557
rPT2 = -0.498652003471862
E+PT2 = -263.415539023803 +/- 0.000000000000000E+000
E+rPT2 = -263.341596299783 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 209.082044268954
Ven = -1031.92500892495
Vee = 297.245700200970
Vecp = 0.000000000000000E+000
T = 262.754320158716
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5313 -263.44468395
-0.5562 -263.49012410
-0.5764 -263.48049960
-0.5934 -263.46005645
-0.6128 -263.45948524
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 12.958519 GB ] [ VIRT MEM : 36.530331 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 258.346362 s ] [ CPU TIME: 2356.498587 s ] <<<<< ..
* Energy of state 1 -262.8721220846322
* S^2 of state 1 0.3933068304808453E-02
* Saved determinants 160
--------------------------------------------------------------------------------
* Number of unique beta determinants 110
* Number of unique alpha determinants 110
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.958595 GB ] [ VIRT MEM : 36.530331 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 259.835460 s ] [ CPU TIME: 2380.477975 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 12.958595 GB ] [ VIRT MEM : 36.530331 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 259.835853 s ] [ CPU TIME: 2380.506580 s ] <<<<< ..
* Number of selectors 160
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.8721220846322
.. >>>>> [ RES MEM : 12.958595 GB ] [ VIRT MEM : 36.530331 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 262.498765 s ] [ CPU TIME: 2416.908580 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 12.958595 GB ] [ VIRT MEM : 36.530331 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 262.499053 s ] [ CPU TIME: 2416.908828 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) 0.7571858167648315E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.3159953970 0.123 2.1262794608 0.1044774463 1.0149
151 -263.4136307062 0.348E-02 2.1992717214 0.1390409535 2.0191
155 -263.4167146767 0.00 2.2251692783 0.1394094633 2.0193
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.959797 GB ] [ VIRT MEM : 36.530331 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 273.852819 s ] [ CPU TIME: 2590.302658 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 12.959797 GB ] [ VIRT MEM : 36.530331 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 273.853108 s ] [ CPU TIME: 2590.302898 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 0.2613484471885215
Summary at N_det = 160
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.87212208
# PT2 -0.54459259 0.00000000
# rPT2 -0.47796039 0.00000000
#
# E+PT2 -263.41671468 0.00000000
# E+rPT2 -263.35008248 0.00000000
# ============ =============================
N_det = 160
N_states = 1
* State 1
< S^2 > = 3.933068304808453E-003
E = -262.872122084632
Variance = 2.22516927826353
PT norm = 0.373375766936690
PT2 = -0.544592592098204
rPT2 = -0.477960390555243
E+PT2 = -263.416714676730 +/- 0.000000000000000E+000
E+rPT2 = -263.350082475187 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 209.082044268954
Ven = -1031.92285161844
Vee = 297.197130129592
Vecp = 0.000000000000000E+000
T = 262.771555135257
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4987 -263.54610662
-0.5313 -263.48215002
-0.5562 -263.49856886
-0.5764 -263.48991026
-0.5934 -263.47388061
-0.6128 -263.47096987
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 12.969971 GB ] [ VIRT MEM : 36.534401 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 281.257270 s ] [ CPU TIME: 2707.235653 s ] <<<<< ..
* Energy of state 1 -262.9131647958603
* S^2 of state 1 0.8045888103858005E-02
* Saved determinants 320
--------------------------------------------------------------------------------
* Number of unique beta determinants 169
* Number of unique alpha determinants 168
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.970169 GB ] [ VIRT MEM : 36.534401 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 308.710955 s ] [ CPU TIME: 2750.307409 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 12.970169 GB ] [ VIRT MEM : 36.534401 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 308.711333 s ] [ CPU TIME: 2750.334749 s ] <<<<< ..
* Number of selectors 320
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.9131647958603
.. >>>>> [ RES MEM : 12.970169 GB ] [ VIRT MEM : 36.534401 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 311.394499 s ] [ CPU TIME: 2786.599903 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 12.970169 GB ] [ VIRT MEM : 36.534401 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 311.394796 s ] [ CPU TIME: 2786.600147 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) 0.9304726123809814E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.3098598481 0.128 1.9151632623 0.0928245051 1.3184
167 -263.4133068547 0.332E-02 2.0821790100 0.1256306214 2.3425
284 -263.4158617522 0.245E-02 2.1201922592 0.1252569854 3.3596
313 -263.4171547268 0.00 2.1150919150 0.1259515529 3.5394
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.970615 GB ] [ VIRT MEM : 36.550026 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 323.896264 s ] [ CPU TIME: 3063.066646 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 12.970615 GB ] [ VIRT MEM : 36.550026 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 323.896553 s ] [ CPU TIME: 3063.066882 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 0.3194962271585243
Summary at N_det = 320
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.91316480
# PT2 -0.50398993 0.00000000
# rPT2 -0.44761245 0.00000000
#
# E+PT2 -263.41715473 0.00000000
# E+rPT2 -263.36077724 0.00000000
# ============ =============================
N_det = 320
N_states = 1
* State 1
< S^2 > = 8.045888103858005E-003
E = -262.913164795860
Variance = 2.11509191500648
PT norm = 0.354896538241063
PT2 = -0.503989930989261
rPT2 = -0.447612448076570
E+PT2 = -263.417154726850 +/- 0.000000000000000E+000
E+rPT2 = -263.360777243937 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 209.082044268954
Ven = -1031.95145947718
Vee = 297.142959047466
Vecp = 0.000000000000000E+000
T = 262.813291364895
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4780 -263.51851814
-0.4987 -263.52840585
-0.5313 -263.50075244
-0.5562 -263.50546196
-0.5764 -263.49809765
-0.5934 -263.48549010
-0.6128 -263.48157138
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 12.984280 GB ] [ VIRT MEM : 36.673817 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 329.284469 s ] [ CPU TIME: 3131.869956 s ] <<<<< ..
* Energy of state 1 -262.9672234699110
* S^2 of state 1 0.1668576287943203E-01
* Saved determinants 640
--------------------------------------------------------------------------------
* Number of unique beta determinants 248
* Number of unique alpha determinants 247
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.984291 GB ] [ VIRT MEM : 36.673817 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 332.120169 s ] [ CPU TIME: 3155.544135 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 12.984291 GB ] [ VIRT MEM : 36.673817 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 332.120549 s ] [ CPU TIME: 3155.571263 s ] <<<<< ..
* Number of selectors 640
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.9672234699110
.. >>>>> [ RES MEM : 12.984291 GB ] [ VIRT MEM : 36.673817 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 334.781897 s ] [ CPU TIME: 3191.014010 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 12.984291 GB ] [ VIRT MEM : 36.673817 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 334.782182 s ] [ CPU TIME: 3191.014243 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) 0.1277046203613281E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.3225550945 0.101 1.6635120412 0.0821709710 1.6983
201 -263.4097581678 0.310E-02 1.9141090460 0.1077943668 2.7277
325 -263.4108129373 0.261E-02 1.9381535279 0.1073644654 3.7309
438 -263.4124422017 0.254E-02 1.9526089753 0.1074234646 4.7923
554 -263.4125043628 0.216E-02 1.9517451714 0.1075251476 5.8298
630 -263.4128326459 0.00 1.9411753309 0.1079793431 6.4754
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.986233 GB ] [ VIRT MEM : 36.689442 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 350.009223 s ] [ CPU TIME: 3676.133589 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 12.986233 GB ] [ VIRT MEM : 36.689442 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 350.009514 s ] [ CPU TIME: 3676.133829 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 0.3964807282142321
Summary at N_det = 640
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.96722347
# PT2 -0.44560918 0.00000000
# rPT2 -0.40218184 0.00000000
#
# E+PT2 -263.41283265 0.00000000
# E+rPT2 -263.36940531 0.00000000
# ============ =============================
N_det = 640
N_states = 1
* State 1
< S^2 > = 1.668576287943203E-002
E = -262.967223469911
Variance = 1.94117533086418
PT norm = 0.328602104562963
PT2 = -0.445609176027359
rPT2 = -0.402181844628313
E+PT2 = -263.412832645938 +/- 0.000000000000000E+000
E+rPT2 = -263.369405314539 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 209.082044268954
Ven = -1031.96350684816
Vee = 297.059729345087
Vecp = 0.000000000000000E+000
T = 262.854509764207
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4476 -263.44578672
-0.4780 -263.47068223
-0.4987 -263.48590079
-0.5313 -263.48395242
-0.5562 -263.49050805
-0.5764 -263.48859322
-0.5934 -263.48169538
=========== ===================
* Number of unique alpha determinants 367
* Number of unique beta determinants 368
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 12.986317 GB ] [ VIRT MEM : 36.689442 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 355.236530 s ] [ CPU TIME: 3737.462148 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 12.986317 GB ] [ VIRT MEM : 36.689442 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 355.237756 s ] [ CPU TIME: 3737.533224 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 12.986317 GB ] [ VIRT MEM : 36.689442 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 355.238984 s ] [ CPU TIME: 3737.621428 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 12.986317 GB ] [ VIRT MEM : 36.689442 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 355.239781 s ] [ CPU TIME: 3737.678135 s ] <<<<< ..
.. >>>>> [ RES MEM : 12.986317 GB ] [ VIRT MEM : 36.689442 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 355.240136 s ] [ CPU TIME: 3737.704098 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) 0.2909246832132339E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -262.9674632303 0.016862 0.150E-01
2 -263.0248289615 0.015251 0.203E-03
3 -263.0255232186 0.014962 0.241E-04
4 -263.0255550049 0.014961 0.334E-05
5 -263.0255583971 0.014878 0.389E-07
6 -263.0255585523 0.014876 0.136E-08
7 -263.0255585578 0.014876 0.557E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 12.987949 GB ] [ VIRT MEM : 36.689442 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 355.293102 s ] [ CPU TIME: 3741.477650 s ] <<<<< ..
.. >>>>> [ RES MEM : 12.987949 GB ] [ VIRT MEM : 36.689442 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 355.293500 s ] [ CPU TIME: 3741.506573 s ] <<<<< ..
* Energy of state 1 -263.0255585578316
* S^2 of state 1 0.1487623021363011E-01
* Saved determinants 1280
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.988152 GB ] [ VIRT MEM : 36.689442 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 356.801189 s ] [ CPU TIME: 3766.187385 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 12.988152 GB ] [ VIRT MEM : 36.689442 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 356.801574 s ] [ CPU TIME: 3766.215482 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 46
* pt2_n_tasks_max 1
* PT2 Energy denominator -263.0255585578316
.. >>>>> [ RES MEM : 12.988152 GB ] [ VIRT MEM : 36.689442 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 359.466316 s ] [ CPU TIME: 3802.600554 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 12.988152 GB ] [ VIRT MEM : 36.689442 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 359.466607 s ] [ CPU TIME: 3802.600795 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 46
* pt2_n_tasks_max 1
* Number of tasks 1280
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1970327496528625E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.4147927179 0.180E-03 1.7630752674 0.0913390922 2.7649
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.997822 GB ] [ VIRT MEM : 36.689442 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 371.276768 s ] [ CPU TIME: 4074.146296 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 12.997822 GB ] [ VIRT MEM : 36.689442 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 371.277058 s ] [ CPU TIME: 4074.146547 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 46
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.4749416005077407
Summary at N_det = 1280
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.02555856
# PT2 -0.38914625 0.00015423
# rPT2 -0.35658349 0.00014133
#
# E+PT2 -263.41470481 0.00015423
# E+rPT2 -263.38214205 0.00014133
# ============ =============================
N_det = 1280
N_states = 1
* State 1
< S^2 > = 1.487623021363011E-002
E = -263.025558557832
Variance = 1.76288447137749
PT norm = 0.302189952671275
PT2 = -0.389146254585705
rPT2 = -0.356583489788946
E+PT2 = -263.414704812417 +/- 1.542310318135000E-004
E+rPT2 = -263.382142047621 +/- 1.413253729407165E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.082044268954
Ven = -1031.96538894147
Vee = 296.971088592798
Vecp = 0.000000000000000E+000
T = 262.886697521887
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4022 -263.48174452
-0.4476 -263.46516622
-0.4780 -263.47263306
-0.4987 -263.48053279
-0.5313 -263.48050294
-0.5562 -263.48514397
-0.5764 -263.48465952
=========== ===================
* Number of unique alpha determinants 613
* Number of unique beta determinants 613
.. >>>>> [ RES MEM : 12.998016 GB ] [ VIRT MEM : 36.689442 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 384.720283 s ] [ CPU TIME: 4184.059063 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) 0.5330555140972137E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -263.0255841911 0.014883 0.147E-01
2 -263.0856132868 0.017656 0.295E-03
3 -263.0866778850 0.018315 0.296E-04
4 -263.0867444771 0.018464 0.472E-05
5 -263.0867499862 0.018425 0.855E-07
6 -263.0867503429 0.018425 0.400E-08
7 -263.0867503599 0.018426 0.196E-09
8 -263.0867503608 0.018426 0.935E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 13.001617 GB ] [ VIRT MEM : 36.690598 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 384.764368 s ] [ CPU TIME: 4187.225439 s ] <<<<< ..
.. >>>>> [ RES MEM : 13.001617 GB ] [ VIRT MEM : 36.690598 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 384.764720 s ] [ CPU TIME: 4187.252149 s ] <<<<< ..
* Energy of state 1 -263.0867503607614
* S^2 of state 1 0.1842584502474274E-01
* Saved determinants 2560
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.001678 GB ] [ VIRT MEM : 36.690598 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 393.682980 s ] [ CPU TIME: 4213.232061 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 13.001678 GB ] [ VIRT MEM : 36.690598 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 393.683371 s ] [ CPU TIME: 4213.260734 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 60
* pt2_n_tasks_max 1
* PT2 Energy denominator -263.0867503607614
.. >>>>> [ RES MEM : 13.001678 GB ] [ VIRT MEM : 36.690598 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 396.344227 s ] [ CPU TIME: 4249.669170 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 13.001678 GB ] [ VIRT MEM : 36.690598 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 396.344518 s ] [ CPU TIME: 4249.669409 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 60
* pt2_n_tasks_max 1
* Number of tasks 2560
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.3356663584709167E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.4246019579 0.401E-03 1.6010958680 0.0765629010 4.6740
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.023319 GB ] [ VIRT MEM : 36.712921 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 411.138595 s ] [ CPU TIME: 4665.556801 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 13.023319 GB ] [ VIRT MEM : 36.712921 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 411.138901 s ] [ CPU TIME: 4665.557080 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 60
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.5503399972140547
Summary at N_det = 2560
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.08675036
# PT2 -0.33752559 0.00023650
# rPT2 -0.31353757 0.00021969
#
# E+PT2 -263.42427596 0.00023650
# E+rPT2 -263.40028793 0.00021969
# ============ =============================
N_det = 2560
N_states = 1
* State 1
< S^2 > = 1.842584502474274E-002
E = -263.086750360761
Variance = 1.59917625798860
PT norm = 0.276600159497743
PT2 = -0.337525594776763
rPT2 = -0.313537572473744
E+PT2 = -263.424275955538 +/- 2.365023159307040E-004
E+rPT2 = -263.400287933235 +/- 2.196940414855805E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.082044268954
Ven = -1031.98576197988
Vee = 296.891930040545
Vecp = 0.000000000000000E+000
T = 262.925037309619
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3566 -263.53245882
-0.4022 -263.50822730
-0.4476 -263.48929343
-0.4780 -263.48837104
-0.4987 -263.49094860
-0.5313 -263.48926023
-0.5562 -263.49116091
=========== ===================
* Number of unique alpha determinants 1049
* Number of unique beta determinants 1049
.. >>>>> [ RES MEM : 13.023582 GB ] [ VIRT MEM : 36.712921 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 417.117445 s ] [ CPU TIME: 4740.667724 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) 0.1001364737749100E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -263.0868205508 0.018424 0.154E-01
2 -263.1488225663 0.016852 0.291E-03
3 -263.1500288430 0.016729 0.171E-04
4 -263.1500984382 0.016670 0.249E-05
5 -263.1501045099 0.016672 0.178E-06
6 -263.1501050506 0.016654 0.683E-08
7 -263.1501050809 0.016650 0.514E-09
8 -263.1501050832 0.016649 0.364E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 13.031460 GB ] [ VIRT MEM : 36.716377 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 417.196045 s ] [ CPU TIME: 4746.313204 s ] <<<<< ..
.. >>>>> [ RES MEM : 13.031460 GB ] [ VIRT MEM : 36.716377 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 417.196446 s ] [ CPU TIME: 4746.342603 s ] <<<<< ..
* Energy of state 1 -263.1501050831549
* S^2 of state 1 0.1664942594872923E-01
* Saved determinants 5120
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.031071 GB ] [ VIRT MEM : 36.715523 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 424.079433 s ] [ CPU TIME: 4793.684164 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 13.031071 GB ] [ VIRT MEM : 36.715523 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 424.079843 s ] [ CPU TIME: 4793.714464 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 76
* pt2_n_tasks_max 1
* PT2 Energy denominator -263.1501050831549
.. >>>>> [ RES MEM : 13.031322 GB ] [ VIRT MEM : 36.715523 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 427.139082 s ] [ CPU TIME: 4836.552561 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 13.031322 GB ] [ VIRT MEM : 36.715523 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 427.139383 s ] [ CPU TIME: 4836.552809 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 76
* pt2_n_tasks_max 1
* Number of tasks 5120
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.6129299998283386E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.4350816514 0.982E-03 1.4324347083 0.0616486333 8.7033
10 -263.4351904176 0.252E-03 1.4324993925 0.0616717470 10.0797
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.097103 GB ] [ VIRT MEM : 36.772076 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 447.147233 s ] [ CPU TIME: 5645.445359 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 13.097103 GB ] [ VIRT MEM : 36.772076 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 447.147535 s ] [ CPU TIME: 5645.445610 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 76
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.6246761909534585
Summary at N_det = 5120
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.15010508
# PT2 -0.28519860 0.00020336
# rPT2 -0.26862729 0.00019155
#
# E+PT2 -263.43530368 0.00020336
# E+rPT2 -263.41873238 0.00019155
# ============ =============================
N_det = 5120
N_states = 1
* State 1
< S^2 > = 1.664942594872923E-002
E = -263.150105083155
Variance = 1.43331405435883
PT norm = 0.248372367924439
PT2 = -0.285198598546002
rPT2 = -0.268627294214123
E+PT2 = -263.435303681701 +/- 2.033625576297779E-004
E+rPT2 = -263.418732377369 +/- 1.915462904763864E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.082044268954
Ven = -1031.99877306340
Vee = 296.809456398057
Vecp = 0.000000000000000E+000
T = 262.957167313236
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3135 -263.52905637
-0.3566 -263.53055053
-0.4022 -263.51806885
-0.4476 -263.50369033
-0.4780 -263.50034931
-0.4987 -263.50050396
-0.5313 -263.49809295
=========== ===================
* Number of unique alpha determinants 1904
* Number of unique beta determinants 1904
.. >>>>> [ RES MEM : 13.097759 GB ] [ VIRT MEM : 36.772076 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 453.235355 s ] [ CPU TIME: 5724.988760 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) 0.1932961121201515E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -263.1501207416 0.016647 0.143E-01
2 -263.2095915324 0.013889 0.299E-03
3 -263.2108556502 0.014291 0.299E-04
4 -263.2109345035 0.014178 0.798E-05
5 -263.2109451328 0.014189 0.723E-06
6 -263.2109469576 0.014169 0.530E-07
7 -263.2109471663 0.014166 0.412E-08
8 -263.2109471851 0.014165 0.328E-09
9 -263.2109471865 0.014165 0.270E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 13.111759 GB ] [ VIRT MEM : 37.012371 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 453.442620 s ] [ CPU TIME: 5739.863338 s ] <<<<< ..
.. >>>>> [ RES MEM : 13.108837 GB ] [ VIRT MEM : 37.007782 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 453.443529 s ] [ CPU TIME: 5739.929067 s ] <<<<< ..
* Energy of state 1 -263.2109471865493
* S^2 of state 1 0.1416476418897065E-01
* Saved determinants 10240
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.108051 GB ] [ VIRT MEM : 37.005764 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 457.233382 s ] [ CPU TIME: 5779.499421 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 13.108051 GB ] [ VIRT MEM : 37.005764 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 457.233802 s ] [ CPU TIME: 5779.529591 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 91
* pt2_n_tasks_max 2
* PT2 Energy denominator -263.2109471865493
.. >>>>> [ RES MEM : 13.109550 GB ] [ VIRT MEM : 37.005253 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 460.264214 s ] [ CPU TIME: 5822.348390 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 13.109550 GB ] [ VIRT MEM : 37.005253 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 460.264531 s ] [ CPU TIME: 5822.348654 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 91
* pt2_n_tasks_max 2
* Number of tasks 10587
* Number of fragmented tasks 347
* Number of threads for PT2 72
* Memory (Gb) 0.1167819976806641
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.4485706394 0.470E-03 1.2769833277 0.0486413118 8.5202
6 -263.4490863547 0.306E-03 1.2802208840 0.0487278475 10.2439
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.253380 GB ] [ VIRT MEM : 37.138966 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 480.498691 s ] [ CPU TIME: 6661.800442 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 13.253380 GB ] [ VIRT MEM : 37.138966 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 480.499024 s ] [ CPU TIME: 6661.800723 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 91
* pt2_n_tasks_max 2
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.6910597814980407
Summary at N_det = 10240
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.21094719
# PT2 -0.23813917 0.00030647
# rPT2 -0.22707433 0.00029223
#
# E+PT2 -263.44908635 0.00030647
# E+rPT2 -263.43802151 0.00029223
# ============ =============================
N_det = 10240
N_states = 1
* State 1
< S^2 > = 1.416476418897065E-002
E = -263.210947186549
Variance = 1.28022088403946
PT norm = 0.220743850346812
PT2 = -0.238139168120453
rPT2 = -0.227074325046172
E+PT2 = -263.449086354670 +/- 3.064704646212065E-004
E+rPT2 = -263.438021511595 +/- 2.922306920348666E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.082044268954
Ven = -1032.00415228329
Vee = 296.729843846970
Vecp = 0.000000000000000E+000
T = 262.981316980816
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2686 -263.54343076
-0.3135 -263.53664122
-0.3566 -263.53488003
-0.4022 -263.52599243
-0.4476 -263.51466267
-0.4780 -263.51058762
-0.4987 -263.50953458
=========== ===================
* Number of unique alpha determinants 3713
* Number of unique beta determinants 3713
.. >>>>> [ RES MEM : 13.254795 GB ] [ VIRT MEM : 37.138966 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 486.700451 s ] [ CPU TIME: 6747.808747 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) 0.3825400024652481E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -263.2109485409 0.014169 0.131E-01
2 -263.2667569609 0.012548 0.291E-03
3 -263.2679815647 0.013336 0.216E-04
4 -263.2680478835 0.013288 0.477E-05
5 -263.2680549395 0.013293 0.601E-06
6 -263.2680562898 0.013276 0.493E-07
7 -263.2680564885 0.013274 0.492E-08
8 -263.2680565117 0.013274 0.473E-09
9 -263.2680565139 0.013274 0.430E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 13.280132 GB ] [ VIRT MEM : 37.474815 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 487.258726 s ] [ CPU TIME: 6787.881727 s ] <<<<< ..
.. >>>>> [ RES MEM : 13.271000 GB ] [ VIRT MEM : 37.460945 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 487.260375 s ] [ CPU TIME: 6788.000653 s ] <<<<< ..
* Energy of state 1 -263.2680565138901
* S^2 of state 1 0.1327401081114668E-01
* Saved determinants 20480
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.274551 GB ] [ VIRT MEM : 37.460945 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 493.304170 s ] [ CPU TIME: 6837.828745 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 13.274551 GB ] [ VIRT MEM : 37.460945 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 493.304608 s ] [ CPU TIME: 6837.860817 s ] <<<<< ..
* Number of selectors 20480
* Number of comb teeth 100
* pt2_n_tasks_max 3
* PT2 Energy denominator -263.2680565138901
.. >>>>> [ RES MEM : 13.266556 GB ] [ VIRT MEM : 37.451664 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 496.343453 s ] [ CPU TIME: 6880.815509 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 13.266556 GB ] [ VIRT MEM : 37.451664 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 496.343816 s ] [ CPU TIME: 6880.815808 s ] <<<<< ..
* Number of selectors 20480
* Number of comb teeth 100
* pt2_n_tasks_max 3
* Number of tasks 21322
* Number of fragmented tasks 421
* Number of threads for PT2 72
* Memory (Gb) 0.2277225911617279
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.4663279473 0.547E-03 1.1558813707 0.0376816936 12.5142
6 -263.4660027335 0.596E-03 1.1545599963 0.0376205690 14.6352
7 -263.4657866130 0.547E-03 1.1529939680 0.0375909905 15.7355
8 -263.4656243693 0.510E-03 1.1524784495 0.0375570057 17.7873
10 -263.4659076239 0.422E-03 1.1544325070 0.0376003236 19.4183
12 -263.4656490906 0.398E-03 1.1515243228 0.0375779558 21.6591
14 -263.4657056962 0.350E-03 1.1518748202 0.0375872671 23.8705
18 -263.4657616252 0.299E-03 1.1521665590 0.0375969687 26.0093
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.473274 GB ] [ VIRT MEM : 37.627918 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 533.857313 s ] [ CPU TIME: 8951.473224 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 13.473274 GB ] [ VIRT MEM : 37.627918 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 533.857663 s ] [ CPU TIME: 8951.473521 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 0.7478234021323971
Summary at N_det = 20480
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.26805651
# PT2 -0.19770511 0.00029884
# rPT2 -0.19054133 0.00028802
#
# E+PT2 -263.46576163 0.00029884
# E+rPT2 -263.45859785 0.00028802
# ============ =============================
N_det = 20480
N_states = 1
* State 1
< S^2 > = 1.327401081114668E-002
E = -263.268056513890
Variance = 1.15216655898605
PT norm = 0.193899377693462
PT2 = -0.197705111348509
rPT2 = -0.190541334755388
E+PT2 = -263.465761625239 +/- 2.988437978799963E-004
E+rPT2 = -263.458597848645 +/- 2.880152958263573E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.082044268954
Ven = -1031.99310833346
Vee = 296.649733146663
Vecp = 0.000000000000000E+000
T = 262.993274403948
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2271 -263.56591572
-0.2686 -263.55499248
-0.3135 -263.54677302
-0.3566 -263.54283545
-0.4022 -263.53500786
-0.4476 -263.52527203
-0.4780 -263.52083457
=========== ===================
* Number of unique alpha determinants 7563
* Number of unique beta determinants 7563
.. >>>>> [ RES MEM : 13.474426 GB ] [ VIRT MEM : 37.627918 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 540.080300 s ] [ CPU TIME: 9040.905762 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) 0.7678814232349396E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -263.2680580005 0.013274 0.110E-01
2 -263.3162225319 0.010664 0.341E-03
3 -263.3176896644 0.011719 0.499E-04
4 -263.3178321595 0.011927 0.150E-04
5 -263.3178548796 0.012051 0.138E-05
6 -263.3178587005 0.012073 0.802E-07
7 -263.3178590527 0.012075 0.724E-08
8 -263.3178590869 0.012073 0.801E-09
9 -263.3178590910 0.012072 0.107E-09
10 -263.3178590915 0.012072 0.132E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 13.516960 GB ] [ VIRT MEM : 37.672676 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 541.970875 s ] [ CPU TIME: 9176.690797 s ] <<<<< ..
.. >>>>> [ RES MEM : 13.496922 GB ] [ VIRT MEM : 37.644836 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 541.974052 s ] [ CPU TIME: 9176.919432 s ] <<<<< ..
* Energy of state 1 -263.3178590915165
* S^2 of state 1 0.1207162796484258E-01
* Saved determinants 40960
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.486408 GB ] [ VIRT MEM : 37.630104 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 544.455463 s ] [ CPU TIME: 9231.861424 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 13.486408 GB ] [ VIRT MEM : 37.630104 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 544.455970 s ] [ CPU TIME: 9231.898160 s ] <<<<< ..
* Number of selectors 40960
* Number of comb teeth 100
* pt2_n_tasks_max 5
* PT2 Energy denominator -263.3178590915165
.. >>>>> [ RES MEM : 13.486248 GB ] [ VIRT MEM : 37.630104 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 547.504379 s ] [ CPU TIME: 9275.062538 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 13.486248 GB ] [ VIRT MEM : 37.630104 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 547.504784 s ] [ CPU TIME: 9275.062886 s ] <<<<< ..
* Number of selectors 40960
* Number of comb teeth 100
* pt2_n_tasks_max 5
* Number of tasks 50206
* Number of fragmented tasks 7800
* Number of threads for PT2 72
* Memory (Gb) 0.4496032416820526
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.4811833158 0.113E-03 1.0303397034 0.0285443343 15.8367
5 -263.4819269958 0.550E-03 1.0393818558 0.0285921287 18.3180
6 -263.4823717720 0.543E-03 1.0437434593 0.0286376968 19.5336
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.791538 GB ] [ VIRT MEM : 37.878788 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 578.363260 s ] [ CPU TIME: 10868.402817 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 13.791538 GB ] [ VIRT MEM : 37.878788 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 578.363649 s ] [ CPU TIME: 10868.403150 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 0.7935769769194899
Summary at N_det = 40960
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.31785909
# PT2 -0.16451268 0.00054349
# rPT2 -0.15993258 0.00052836
#
# E+PT2 -263.48237177 0.00054349
# E+rPT2 -263.47779167 0.00052836
# ============ =============================
N_det = 40960
N_states = 1
* State 1
< S^2 > = 1.207162796484258E-002
E = -263.317859091517
Variance = 1.04374345928496
PT norm = 0.169226761566817
PT2 = -0.164512680470609
rPT2 = -0.159932579738748
E+PT2 = -263.482371771987 +/- 5.434859223466914E-004
E+rPT2 = -263.477791671255 +/- 5.283550505891137E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.082044268954
Ven = -1032.12848124339
Vee = 296.665029132706
Vecp = 0.000000000000000E+000
T = 263.063548750211
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1905 -263.57808054
-0.2271 -263.57199144
-0.2686 -263.56314033
-0.3135 -263.55526150
-0.3566 -263.55053298
-0.4022 -263.54336685
-0.4476 -263.53472912
=========== ===================
* Number of unique alpha determinants 14569
* Number of unique beta determinants 14573
.. >>>>> [ RES MEM : 13.796707 GB ] [ VIRT MEM : 37.878788 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 584.605213 s ] [ CPU TIME: 10987.201424 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) 0.1518180593848228
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -263.3178603057 0.012073 0.858E-02
2 -263.3573093909 0.007761 0.333E-03
3 -263.3587128953 0.008159 0.583E-04
4 -263.3588691476 0.008146 0.196E-04
5 -263.3589040061 0.008171 0.222E-05
6 -263.3589120694 0.008169 0.221E-06
7 -263.3589131255 0.008170 0.261E-07
8 -263.3589132529 0.008170 0.305E-08
9 -263.3589132679 0.008170 0.392E-09
10 -263.3589132699 0.008170 0.578E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 13.878399 GB ] [ VIRT MEM : 37.977512 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 590.711209 s ] [ CPU TIME: 11425.737720 s ] <<<<< ..
.. >>>>> [ RES MEM : 13.838268 GB ] [ VIRT MEM : 37.921841 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 590.716701 s ] [ CPU TIME: 11426.132976 s ] <<<<< ..
* Energy of state 1 -263.3589132699188
* S^2 of state 1 0.8169873415724957E-02
* Saved determinants 81920
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.806332 GB ] [ VIRT MEM : 37.886646 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 595.095332 s ] [ CPU TIME: 11492.008062 s ] <<<<< ..
* Number of generators 81920
.. >>>>> [ RES MEM : 13.806332 GB ] [ VIRT MEM : 37.886646 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 595.095932 s ] [ CPU TIME: 11492.051400 s ] <<<<< ..
* Number of selectors 81920
* Number of comb teeth 100
* pt2_n_tasks_max 9
* PT2 Energy denominator -263.3589132699188
.. >>>>> [ RES MEM : 13.817905 GB ] [ VIRT MEM : 37.896435 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 597.775022 s ] [ CPU TIME: 11529.740978 s ] <<<<< ..
* Number of generators 81920
.. >>>>> [ RES MEM : 13.817905 GB ] [ VIRT MEM : 37.896435 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 597.775525 s ] [ CPU TIME: 11529.741424 s ] <<<<< ..
* Number of selectors 81920
* Number of comb teeth 100
* pt2_n_tasks_max 9
* Number of tasks 107096
* Number of fragmented tasks 11070
* Number of threads for PT2 72
* Memory (Gb) 0.8933645427227020
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.4981684473 0.211E-02 0.9567228468 0.0220572539 22.6337
4 -263.4977214259 0.151E-02 0.9533987957 0.0219966341 24.8476
5 -263.4979246238 0.116E-02 0.9577137062 0.0219812553 26.5825
6 -263.4976090669 0.102E-02 0.9566524124 0.0219175472 31.1675
7 -263.4982138150 0.108E-02 0.9631107251 0.0219729247 33.1417
8 -263.4978630404 0.995E-03 0.9610533266 0.0219161301 37.7537
9 -263.4976096306 0.911E-03 0.9584161750 0.0218913244 40.0054
10 -263.4970788845 0.956E-03 0.9532988871 0.0218350471 41.4012
12 -263.4976249454 0.873E-03 0.9571444081 0.0219141390 45.2044
14 -263.4979555305 0.826E-03 0.9587098545 0.0219736817 50.6336
17 -263.4978773637 0.714E-03 0.9585061884 0.0219554839 51.9447
18 -263.4977838536 0.679E-03 0.9581470784 0.0219366137 55.5351
19 -263.4976322655 0.660E-03 0.9567542233 0.0219207918 56.9976
20 -263.4975670867 0.637E-03 0.9560515338 0.0219147371 61.0325
21 -263.4974649162 0.614E-03 0.9554077549 0.0218978733 62.1767
22 -263.4973049043 0.607E-03 0.9543020298 0.0218740548 63.5936
23 -263.4971878804 0.616E-03 0.9535143253 0.0218581900 64.8092
24 -263.4973308173 0.607E-03 0.9550143041 0.0218715071 67.6146
26 -263.4972317347 0.560E-03 0.9540816118 0.0218602373 68.9456
27 -263.4974072955 0.567E-03 0.9550822158 0.0218895523 71.8288
28 -263.4974781430 0.551E-03 0.9554324870 0.0219024241 74.5432
29 -263.4975571989 0.538E-03 0.9559775661 0.0219135259 75.8021
30 -263.4975944468 0.514E-03 0.9560810919 0.0219209769 78.5137
31 -263.4975828888 0.498E-03 0.9561321260 0.0219176925 80.7358
32 -263.4977117439 0.499E-03 0.9573324967 0.0219318831 83.3748
33 -263.4977997466 0.510E-03 0.9579329302 0.0219448796 84.5297
34 -263.4977364548 0.498E-03 0.9573953833 0.0219371898 87.0610
35 -263.4979225588 0.515E-03 0.9584565868 0.0219679438 89.2843
37 -263.4980246518 0.493E-03 0.9590434510 0.0219847075 90.8416
38 -263.4981834147 0.478E-03 0.9600366530 0.0220096072 92.5847
40 -263.4982928849 0.460E-03 0.9607589898 0.0220261013 94.5169
41 -263.4982090025 0.452E-03 0.9599506859 0.0220172015 97.0627
42 -263.4981859792 0.441E-03 0.9598406067 0.0220130197 99.5523
43 -263.4980743610 0.445E-03 0.9591041291 0.0219962976 101.4336
45 -263.4981751268 0.405E-03 0.9601104426 0.0220063065 105.1406
46 -263.4981326152 0.399E-03 0.9597525896 0.0220011759 106.2494
49 -263.4981417905 0.287E-03 0.9597759474 0.0220032836 110.1866
51 -263.4982436959 0.292E-03 0.9607672204 0.0220135598 111.7034
52 -263.4982139701 0.288E-03 0.9605981529 0.0220086164 112.9707
53 -263.4981263908 0.288E-03 0.9600787642 0.0219948251 114.0196
54 -263.4981063061 0.283E-03 0.9600915087 0.0219898250 115.2977
56 -263.4980246648 0.279E-03 0.9594079053 0.0219796462 117.1117
58 -263.4979863556 0.257E-03 0.9590277101 0.0219756880 118.9298
60 -263.4980571453 0.254E-03 0.9595613448 0.0219854095 121.0885
62 -263.4980551331 0.249E-03 0.9594091532 0.0219873726 123.3591
63 -263.4980471875 0.245E-03 0.9592592917 0.0219874195 124.4983
67 -263.4979425002 0.233E-03 0.9583394763 0.0219750419 127.3459
68 -263.4979695158 0.232E-03 0.9585872167 0.0219782690 128.4496
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 14.549210 GB ] [ VIRT MEM : 38.527729 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 736.225165 s ] [ CPU TIME: 20849.649054 s ] <<<<< ..
* Number of generators 81920
.. >>>>> [ RES MEM : 14.549210 GB ] [ VIRT MEM : 38.527729 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 736.225652 s ] [ CPU TIME: 20849.649483 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 0.8281928787622805
Summary at N_det = 81920
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.35891327
# PT2 -0.13905625 0.00023157
# rPT2 -0.13606576 0.00022659
#
# E+PT2 -263.49796952 0.00023157
# E+rPT2 -263.49497903 0.00022659
# ============ =============================
N_det = 81920
N_states = 1
* State 1
< S^2 > = 8.169873415724957E-003
E = -263.358913269919
Variance = 0.958587216681405
PT norm = 0.148250696426901
PT2 = -0.139056245903491
rPT2 = -0.136065756115121
E+PT2 = -263.497969515822 +/- 2.315744782128968E-004
E+rPT2 = -263.494979026034 +/- 2.265943271391833E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.082044268954
Ven = -1032.16330410877
Vee = 296.631655623621
Vecp = 0.000000000000000E+000
T = 263.090690946280
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1599 -263.59296485
-0.1905 -263.58512868
-0.2271 -263.57847157
-0.2686 -263.57035479
-0.3135 -263.56280369
-0.3566 -263.55773877
-0.4022 -263.55102019
=========== ===================
* Number of unique beta determinants 28154
* Number of unique alpha determinants 28176
.. >>>>> [ RES MEM : 14.566517 GB ] [ VIRT MEM : 38.530697 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 751.652383 s ] [ CPU TIME: 21106.473682 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) 0.3006460107862949
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -263.3589137233 0.008170 0.587E-02
2 -263.3871416082 0.004674 0.264E-03
3 -263.3881428258 0.004703 0.540E-04
4 -263.3882465835 0.004644 0.106E-04
5 -263.3882681815 0.004615 0.902E-06
6 -263.3882722000 0.004595 0.134E-06
7 -263.3882728953 0.004586 0.243E-07
8 -263.3882730179 0.004583 0.411E-08
9 -263.3882730378 0.004582 0.665E-09
10 -263.3882730410 0.004582 0.104E-09
11 -263.3882730415 0.004582 0.151E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 14.767334 GB ] [ VIRT MEM : 38.754364 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 848.118864 s ] [ CPU TIME: 23062.938631 s ] <<<<< ..
.. >>>>> [ RES MEM : 14.679508 GB ] [ VIRT MEM : 38.643517 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 848.136258 s ] [ CPU TIME: 23064.188490 s ] <<<<< ..
* Energy of state 1 -263.3882730414581
* S^2 of state 1 0.4581867649739967E-02
* Saved determinants 163840
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 14.610256 GB ] [ VIRT MEM : 38.569782 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 852.995075 s ] [ CPU TIME: 23166.179735 s ] <<<<< ..
* Number of generators 163838
.. >>>>> [ RES MEM : 14.610256 GB ] [ VIRT MEM : 38.569782 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 852.995851 s ] [ CPU TIME: 23166.235704 s ] <<<<< ..
* Number of selectors 163838
* Number of comb teeth 100
* pt2_n_tasks_max 17
* PT2 Energy denominator -263.3882730414581
.. >>>>> [ RES MEM : 14.631363 GB ] [ VIRT MEM : 38.590298 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 855.705878 s ] [ CPU TIME: 23205.595476 s ] <<<<< ..
* Number of generators 163838
.. >>>>> [ RES MEM : 14.631363 GB ] [ VIRT MEM : 38.590298 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 855.706539 s ] [ CPU TIME: 23205.596076 s ] <<<<< ..
* Number of selectors 163838
* Number of comb teeth 100
* pt2_n_tasks_max 17
* Number of tasks 215170
* Number of fragmented tasks 14671
* Number of threads for PT2 72
* Memory (Gb) 1.780887090638280
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.5094112029 0.876E-03 0.8982373038 0.0174402709 40.8156
4 -263.5103327348 0.116E-02 0.9037222475 0.0175875351 48.5816
6 -263.5092016178 0.990E-03 0.8926422013 0.0174673524 53.6726
7 -263.5100286974 0.119E-02 0.8984779222 0.0175859476 56.4377
8 -263.5097696301 0.111E-02 0.8969130005 0.0175475374 61.6806
9 -263.5095871611 0.100E-02 0.8967871499 0.0175028439 68.3836
11 -263.5097368243 0.873E-03 0.8983978760 0.0175141900 71.5851
12 -263.5096025528 0.807E-03 0.8972093855 0.0174979708 76.6006
13 -263.5098020633 0.825E-03 0.8985360360 0.0175280671 78.4216
14 -263.5101465949 0.840E-03 0.9008814841 0.0175789392 86.1258
15 -263.5099899392 0.797E-03 0.8990812782 0.0175673197 89.4596
17 -263.5101851327 0.723E-03 0.9009385177 0.0175877309 90.9706
18 -263.5099680685 0.716E-03 0.8992053462 0.0175600301 95.1456
19 -263.5097388924 0.715E-03 0.8973370639 0.0175318016 100.4996
20 -263.5097192583 0.679E-03 0.8980388256 0.0175154274 103.3837
21 -263.5095181268 0.677E-03 0.8961914017 0.0174930556 107.1966
23 -263.5092190492 0.621E-03 0.8933533620 0.0174614042 111.0996
25 -263.5093452969 0.598E-03 0.8935194648 0.0174911342 113.3403
27 -263.5095009357 0.569E-03 0.8950518942 0.0175068705 120.3978
28 -263.5095792572 0.535E-03 0.8954846740 0.0175197562 123.0304
29 -263.5095422081 0.517E-03 0.8953064664 0.0175138506 124.7439
30 -263.5094275986 0.512E-03 0.8940944202 0.0175035710 130.7587
31 -263.5094453525 0.495E-03 0.8942920015 0.0175047931 131.9161
32 -263.5095970324 0.503E-03 0.8953106099 0.0175273727 137.4186
33 -263.5095820968 0.488E-03 0.8948436204 0.0175302050 141.0967
34 -263.5096130479 0.444E-03 0.8954469351 0.0175284950 146.2353
36 -263.5097353731 0.429E-03 0.8961319936 0.0175489988 151.6463
37 -263.5097193726 0.450E-03 0.8958742024 0.0175489616 152.8226
39 -263.5097665756 0.428E-03 0.8962990454 0.0175543999 157.0736
40 -263.5097555442 0.417E-03 0.8963164018 0.0175511790 160.9616
41 -263.5096491370 0.421E-03 0.8953609914 0.0175391022 162.2891
42 -263.5097109323 0.402E-03 0.8958346095 0.0175479783 166.8726
43 -263.5097542605 0.394E-03 0.8961099516 0.0175541942 173.4876
47 -263.5098019645 0.359E-03 0.8968138039 0.0175559151 180.6689
49 -263.5097972056 0.336E-03 0.8966064072 0.0175579503 185.1198
51 -263.5099097539 0.334E-03 0.8973484640 0.0175745933 186.1278
52 -263.5097609862 0.356E-03 0.8964761612 0.0175497174 188.3449
53 -263.5097225298 0.352E-03 0.8960984506 0.0175457588 192.4687
55 -263.5096443024 0.346E-03 0.8952828511 0.0175386457 195.5896
58 -263.5097097821 0.328E-03 0.8958319859 0.0175468224 202.6806
63 -263.5095914130 0.280E-03 0.8946442979 0.0175349138 210.1584
67 -263.5096496950 0.265E-03 0.8951671999 0.0175415729 211.4636
69 -263.5096387853 0.259E-03 0.8950329304 0.0175407187 216.3144
71 -263.5096627179 0.236E-03 0.8948596172 0.0175489834 220.5734
73 -263.5096763796 0.232E-03 0.8949630677 0.0175507167 222.6862
74 -263.5096363667 0.232E-03 0.8946733649 0.0175452846 224.9372
77 -263.5096365720 0.227E-03 0.8946409246 0.0175458710 229.5949
78 -263.5096796551 0.226E-03 0.8949116450 0.0175527795 234.3759
80 -263.5097130517 0.229E-03 0.8951691043 0.0175574272 240.2491
83 -263.5096926186 0.206E-03 0.8951851285 0.0175521537 244.4618
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 15.696747 GB ] [ VIRT MEM : 39.441654 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1110.258335 s ] [ CPU TIME: 40728.323568 s ] <<<<< ..
* Number of generators 163838
.. >>>>> [ RES MEM : 15.696747 GB ] [ VIRT MEM : 39.441654 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1110.259023 s ] [ CPU TIME: 40728.324196 s ] <<<<< ..
* Number of selectors 163838
* 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 0.8516939436023433
Summary at N_det = 163840
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.38827304
# PT2 -0.12141958 0.00020560
# rPT2 -0.11932516 0.00020206
#
# E+PT2 -263.50969262 0.00020560
# E+rPT2 -263.50759821 0.00020206
# ============ =============================
N_det = 163840
N_states = 1
* State 1
< S^2 > = 4.581867649739967E-003
E = -263.388273041458
Variance = 0.895185128515770
PT norm = 0.132484541368398
PT2 = -0.121419577173103
rPT2 = -0.119325163561799
E+PT2 = -263.509692618631 +/- 2.056038955036840E-004
E+rPT2 = -263.507598205020 +/- 2.020573537737103E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.082044268954
Ven = -1032.15714315056
Vee = 296.588347841093
Vecp = 0.000000000000000E+000
T = 263.098477999053
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1361 -263.59754637
-0.1599 -263.59494367
-0.1905 -263.58889745
-0.2271 -263.58281399
-0.2686 -263.57549287
-0.3135 -263.56845581
-0.3566 -263.56341778
=========== ===================
* Number of unique beta determinants 54715
* Number of unique alpha determinants 54557
.. >>>>> [ RES MEM : 15.721718 GB ] [ VIRT MEM : 39.441654 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1132.724621 s ] [ CPU TIME: 41401.978797 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) 0.5963314920663834
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -263.3882731868 0.004582 0.355E-02
2 -263.4064250415 0.002547 0.191E-03
3 -263.4071107975 0.002575 0.442E-04
4 -263.4071891130 0.002561 0.700E-05
5 -263.4072052489 0.002548 0.466E-06
6 -263.4072075585 0.002546 0.782E-07
7 -263.4072079911 0.002545 0.181E-07
8 -263.4072080900 0.002544 0.366E-08
9 -263.4072081084 0.002544 0.631E-09
10 -263.4072081114 0.002544 0.112E-09
11 -263.4072081120 0.002544 0.209E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 15.686333 GB ] [ VIRT MEM : 39.453510 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1293.891643 s ] [ CPU TIME: 47593.753825 s ] <<<<< ..
.. >>>>> [ RES MEM : 15.364201 GB ] [ VIRT MEM : 39.085823 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1293.981798 s ] [ CPU TIME: 47600.229478 s ] <<<<< ..
* Energy of state 1 -263.4072081119804
* S^2 of state 1 0.2543992965728467E-02
* Saved determinants 327680
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 15.355198 GB ] [ VIRT MEM : 39.074211 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1305.840609 s ] [ CPU TIME: 47707.572669 s ] <<<<< ..
* Number of generators 327670
.. >>>>> [ RES MEM : 15.355198 GB ] [ VIRT MEM : 39.074211 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1305.841794 s ] [ CPU TIME: 47707.657791 s ] <<<<< ..
* Number of selectors 327670
* Number of comb teeth 100
* pt2_n_tasks_max 33
* PT2 Energy denominator -263.4072081119804
.. >>>>> [ RES MEM : 15.401520 GB ] [ VIRT MEM : 39.113770 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1308.987786 s ] [ CPU TIME: 47754.130513 s ] <<<<< ..
* Number of generators 327670
.. >>>>> [ RES MEM : 15.401520 GB ] [ VIRT MEM : 39.113770 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1308.988823 s ] [ CPU TIME: 47754.131487 s ] <<<<< ..
* Number of selectors 327670
* Number of comb teeth 100
* pt2_n_tasks_max 33
* Number of tasks 415138
* Number of fragmented tasks 17681
* Number of threads for PT2 72
* Memory (Gb) 3.555932078137994
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.5178109260 0.118E-02 0.8513081454 0.0150037936 78.6466
4 -263.5176114053 0.702E-03 0.8506022699 0.0149623909 87.9327
5 -263.5172479550 0.679E-03 0.8498300239 0.0148830995 96.2906
6 -263.5176823946 0.713E-03 0.8535942183 0.0149340083 105.7176
7 -263.5175128951 0.530E-03 0.8514626867 0.0149223347 116.1946
9 -263.5176753004 0.542E-03 0.8534931440 0.0149303935 121.2723
10 -263.5177915983 0.499E-03 0.8543601433 0.0149461202 133.2988
11 -263.5177694880 0.450E-03 0.8532761184 0.0149555253 136.8025
12 -263.5177419886 0.411E-03 0.8530967232 0.0149499598 145.0233
14 -263.5175410233 0.422E-03 0.8495877505 0.0149544491 153.1205
15 -263.5174217389 0.411E-03 0.8491828708 0.0149295738 159.4328
17 -263.5173678864 0.414E-03 0.8487495387 0.0149237472 161.7468
18 -263.5173245286 0.422E-03 0.8487121894 0.0149128304 174.1916
19 -263.5173461345 0.400E-03 0.8485747943 0.0149195165 181.3246
20 -263.5174413649 0.391E-03 0.8501823621 0.0149199842 195.2167
24 -263.5174422416 0.335E-03 0.8504556976 0.0149145633 201.9117
25 -263.5172642277 0.368E-03 0.8487228021 0.0148958972 207.4566
27 -263.5175795600 0.463E-03 0.8511324834 0.0149381281 225.0294
28 -263.5176822391 0.457E-03 0.8521898843 0.0149482242 227.6507
30 -263.5175587849 0.450E-03 0.8515110702 0.0149263807 241.3827
32 -263.5175385630 0.440E-03 0.8511736347 0.0149274579 250.9096
34 -263.5175616450 0.421E-03 0.8509810210 0.0149364619 263.6063
35 -263.5173790209 0.444E-03 0.8493502365 0.0149150708 267.1562
37 -263.5174332927 0.425E-03 0.8499412448 0.0149194257 268.6046
38 -263.5174202199 0.413E-03 0.8496682828 0.0149197195 275.7426
40 -263.5173388151 0.386E-03 0.8492723627 0.0149056232 278.3828
41 -263.5173775829 0.378E-03 0.8497238758 0.0149084394 289.8376
42 -263.5173538947 0.370E-03 0.8494920196 0.0149059894 291.7036
43 -263.5173683868 0.361E-03 0.8497251129 0.0149059709 299.2541
44 -263.5174026032 0.353E-03 0.8503504793 0.0149045337 308.9939
45 -263.5173781947 0.346E-03 0.8503453446 0.0148986604 310.6556
47 -263.5172440720 0.363E-03 0.8493727538 0.0148798180 315.7326
49 -263.5172024348 0.353E-03 0.8490718489 0.0148742858 321.8096
51 -263.5172889056 0.361E-03 0.8498412833 0.0148844057 331.1076
52 -263.5173903827 0.369E-03 0.8507964458 0.0148953359 334.3366
55 -263.5173729711 0.336E-03 0.8507339679 0.0148925199 348.4096
58 -263.5174013223 0.321E-03 0.8509584176 0.0148957904 355.6406
60 -263.5174983706 0.311E-03 0.8518222381 0.0149071665 359.1656
63 -263.5175041676 0.297E-03 0.8520228177 0.0149056192 366.2956
65 -263.5174618029 0.293E-03 0.8516882100 0.0149001653 371.5766
69 -263.5174986626 0.260E-03 0.8520385592 0.0149046560 385.0376
74 -263.5174453053 0.260E-03 0.8516359260 0.0148972556 392.1266
75 -263.5174637518 0.257E-03 0.8518243797 0.0148989649 398.7896
76 -263.5175010786 0.256E-03 0.8522370273 0.0149018933 403.9286
77 -263.5174985993 0.249E-03 0.8520722243 0.0149039003 407.0356
80 -263.5174911594 0.241E-03 0.8521306722 0.0149007170 421.5236
82 -263.5175328364 0.239E-03 0.8525788858 0.0149048965 425.4066
86 -263.5176348218 0.209E-03 0.8531128023 0.0149222807 428.7986
87 -263.5176551189 0.207E-03 0.8532346040 0.0149255117 430.0876
89 -263.5176741446 0.206E-03 0.8534278108 0.0149277597 444.6045
91 -263.5175976441 0.209E-03 0.8528645801 0.0149174980 447.2176
92 -263.5176114057 0.203E-03 0.8528825663 0.0149206306 452.9521
93 -263.5175927827 0.202E-03 0.8526472443 0.0149194770 454.9639
95 -263.5175940120 0.198E-03 0.8526410378 0.0149199622 461.7366
98 -263.5175312491 0.204E-03 0.8521082182 0.0149122192 470.6020
101 -263.5175128718 0.209E-03 0.8519193754 0.0149107524 472.0105
103 -263.5175046788 0.205E-03 0.8519235844 0.0149086287 477.2342
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 16.265221 GB ] [ VIRT MEM : 39.523952 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1796.684719 s ] [ CPU TIME: 82003.598517 s ] <<<<< ..
* Number of generators 327670
.. >>>>> [ RES MEM : 16.265221 GB ] [ VIRT MEM : 39.523952 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1796.685759 s ] [ CPU TIME: 82003.599495 s ] <<<<< ..
* Number of selectors 327670
* 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 0.8663059516474920
Summary at N_det = 327680
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.40720811
# PT2 -0.11029657 0.00020517
# rPT2 -0.10867635 0.00020216
#
# E+PT2 -263.51750468 0.00020517
# E+rPT2 -263.51588446 0.00020216
# ============ =============================
N_det = 327680
N_states = 1
* State 1
< S^2 > = 2.543992965728467E-003
E = -263.407208111980
Variance = 0.851923584424882
PT norm = 0.122100895776175
PT2 = -0.110296566860300
rPT2 = -0.108676351482218
E+PT2 = -263.517504678841 +/- 2.051739212840759E-004
E+rPT2 = -263.515884463463 +/- 2.021599930004620E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.082044268954
Ven = -1032.13289102797
Vee = 296.543955353645
Vecp = 0.000000000000000E+000
T = 263.099683293390
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1193 -263.60044980
-0.1361 -263.59867843
-0.1599 -263.59628397
-0.1905 -263.59118089
-0.2271 -263.58566525
-0.2686 -263.57901570
-0.3135 -263.57248909
=========== ===================
* Number of unique beta determinants 106463
* Number of unique alpha determinants 105284
.. >>>>> [ RES MEM : 16.348328 GB ] [ VIRT MEM : 39.556408 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1836.538082 s ] [ CPU TIME: 84065.692496 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) 1.183773428201675
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -263.4072081240 0.002544 0.184E-02
2 -263.4172697771 0.001583 0.111E-03
3 -263.4176896246 0.001590 0.252E-04
4 -263.4177412468 0.001576 0.535E-05
5 -263.4177527426 0.001562 0.492E-06
6 -263.4177548090 0.001562 0.653E-07
7 -263.4177551427 0.001563 0.118E-07
8 -263.4177552056 0.001563 0.250E-08
9 -263.4177552189 0.001563 0.531E-09
10 -263.4177552216 0.001563 0.109E-09
11 -263.4177552221 0.001563 0.212E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 16.518845 GB ] [ VIRT MEM : 39.817524 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2206.903342 s ] [ CPU TIME: 105424.631555 s ] <<<<< ..
.. >>>>> [ RES MEM : 15.874298 GB ] [ VIRT MEM : 39.083626 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2206.991421 s ] [ CPU TIME: 105430.433676 s ] <<<<< ..
* Energy of state 1 -263.4177552221038
* S^2 of state 1 0.1562993064926465E-02
* Saved determinants 655360
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 15.751930 GB ] [ VIRT MEM : 38.957073 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2225.016550 s ] [ CPU TIME: 105592.937759 s ] <<<<< ..
* Number of generators 655331
.. >>>>> [ RES MEM : 15.751930 GB ] [ VIRT MEM : 38.957073 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2225.018482 s ] [ CPU TIME: 105593.076775 s ] <<<<< ..
* Number of selectors 655331
* Number of comb teeth 100
* pt2_n_tasks_max 66
* PT2 Energy denominator -263.4177552221038
.. >>>>> [ RES MEM : 15.870255 GB ] [ VIRT MEM : 39.061901 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2228.340524 s ] [ CPU TIME: 105645.019398 s ] <<<<< ..
* Number of generators 655331
.. >>>>> [ RES MEM : 15.870255 GB ] [ VIRT MEM : 39.061901 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2228.342323 s ] [ CPU TIME: 105645.021135 s ] <<<<< ..
* Number of selectors 655331
* Number of comb teeth 100
* pt2_n_tasks_max 66
* Number of tasks 830504
* Number of fragmented tasks 19813
* Number of threads for PT2 72
* Memory (Gb) 7.106058747954666
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.5255549138 0.401E-02 0.8483845678 0.0141061093 163.9392
4 -263.5247368806 0.281E-02 0.8425333295 0.0139849271 179.5339
5 -263.5242209774 0.220E-02 0.8377657175 0.0139264404 191.2344
6 -263.5234159628 0.196E-02 0.8333935401 0.0137917313 210.1985
7 -263.5233451206 0.169E-02 0.8344600748 0.0137559115 216.7231
8 -263.5228884838 0.153E-02 0.8299776579 0.0137107599 247.2692
9 -263.5227918556 0.132E-02 0.8287560873 0.0137037508 270.4646
10 -263.5226063814 0.120E-02 0.8275740461 0.0136749635 272.4691
12 -263.5228736639 0.101E-02 0.8312843133 0.0136878333 273.8611
13 -263.5225644379 0.101E-02 0.8283071615 0.0136574535 298.3642
14 -263.5226919141 0.944E-03 0.8300478051 0.0136640785 313.5854
15 -263.5229495202 0.916E-03 0.8324150740 0.0136915128 320.4961
16 -263.5229411297 0.856E-03 0.8323383236 0.0136896648 321.5511
17 -263.5229581004 0.774E-03 0.8321138909 0.0136964483 327.8227
18 -263.5228083065 0.745E-03 0.8308812343 0.0136776397 360.8202
19 -263.5227221798 0.709E-03 0.8308542393 0.0136565501 365.8891
20 -263.5225978914 0.686E-03 0.8298449008 0.0136409644 382.4115
22 -263.5224565945 0.639E-03 0.8283912489 0.0136287432 393.9041
25 -263.5225002217 0.588E-03 0.8296442243 0.0136212580 403.4681
27 -263.5227040776 0.520E-03 0.8318715453 0.0136388427 435.9401
28 -263.5227196842 0.502E-03 0.8318339569 0.0136434307 460.0278
29 -263.5225679293 0.507E-03 0.8307555808 0.0136214446 468.3901
30 -263.5226021023 0.491E-03 0.8310692770 0.0136259125 483.9261
33 -263.5225034824 0.462E-03 0.8298059644 0.0136205113 485.4311
34 -263.5225012169 0.451E-03 0.8297061380 0.0136218360 499.2502
35 -263.5225667167 0.443E-03 0.8300254261 0.0136332365 534.9565
38 -263.5227565654 0.449E-03 0.8316381607 0.0136575729 542.8921
40 -263.5227476080 0.436E-03 0.8319506541 0.0136504914 561.2222
41 -263.5228157268 0.431E-03 0.8325459619 0.0136583451 583.1990
43 -263.5228162203 0.446E-03 0.8326891824 0.0136562992 596.9021
46 -263.5229050092 0.449E-03 0.8335212187 0.0136666106 613.4058
47 -263.5228593620 0.430E-03 0.8330947372 0.0136618030 628.1868
48 -263.5227901815 0.426E-03 0.8326119392 0.0136518914 642.5122
49 -263.5227303858 0.422E-03 0.8320404344 0.0136455298 650.1341
52 -263.5228473943 0.400E-03 0.8324479890 0.0136695460 659.8911
53 -263.5226984627 0.423E-03 0.8312744281 0.0136494753 675.4661
56 -263.5226173571 0.374E-03 0.8303344473 0.0136430461 687.5621
58 -263.5226861953 0.364E-03 0.8306487948 0.0136549209 697.5948
59 -263.5227053232 0.359E-03 0.8309351693 0.0136554687 710.2801
63 -263.5225884184 0.320E-03 0.8303452134 0.0136356784 717.4192
69 -263.5226320997 0.314E-03 0.8307956939 0.0136400528 743.2081
70 -263.5225615298 0.307E-03 0.8303234327 0.0136296640 767.3821
74 -263.5224908455 0.298E-03 0.8295435237 0.0136233225 771.7034
75 -263.5225392585 0.298E-03 0.8300554700 0.0136279360 793.1371
77 -263.5225532802 0.287E-03 0.8302280065 0.0136287208 807.4491
79 -263.5225347652 0.281E-03 0.8300165333 0.0136270371 809.8282
84 -263.5225423944 0.271E-03 0.8299392612 0.0136301867 854.8941
85 -263.5225479175 0.268E-03 0.8300522476 0.0136298305 856.7611
87 -263.5224610649 0.251E-03 0.8293379083 0.0136187476 879.8961
91 -263.5224457643 0.241E-03 0.8292363436 0.0136170373 884.3472
92 -263.5224302844 0.227E-03 0.8290554659 0.0136160451 890.0076
94 -263.5223802008 0.225E-03 0.8286472993 0.0136097915 908.1071
97 -263.5223563818 0.221E-03 0.8284432904 0.0136068064 913.4102
104 -263.5222751462 0.215E-03 0.8276894490 0.0135983723 940.0413
105 -263.5222926457 0.214E-03 0.8278366676 0.0136004515 961.9581
112 -263.5224288817 0.212E-03 0.8290884722 0.0136156062 976.2554
115 -263.5224372094 0.208E-03 0.8291722050 0.0136164685 984.8403
116 -263.5224423977 0.206E-03 0.8291589616 0.0136178092 987.3981
120 -263.5224410329 0.203E-03 0.8292469242 0.0136164715 1017.2401
123 -263.5224563105 0.196E-03 0.8296244077 0.0136145973 1030.9656
124 -263.5224709270 0.195E-03 0.8297762420 0.0136160190 1037.6069
125 -263.5224674485 0.194E-03 0.8297691337 0.0136152549 1045.5185
128 -263.5225170723 0.192E-03 0.8301815041 0.0136216284 1057.9553
129 -263.5225364168 0.191E-03 0.8302713720 0.0136250208 1075.6371
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 16.294895 GB ] [ VIRT MEM : 39.170631 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3315.221824 s ] [ CPU TIME: 182865.642581 s ] <<<<< ..
* Number of generators 655331
.. >>>>> [ RES MEM : 16.294895 GB ] [ VIRT MEM : 39.170631 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3315.223516 s ] [ CPU TIME: 182865.644214 s ] <<<<< ..
* Number of selectors 655331
* 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 0.8736386894348462
Summary at N_det = 655360
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.41775522
# PT2 -0.10478771 0.00019004
# rPT2 -0.10337915 0.00018748
#
# E+PT2 -263.52254293 0.00019004
# E+rPT2 -263.52113437 0.00018748
# ============ =============================
N_det = 655360
N_states = 1
* State 1
< S^2 > = 1.562993064926465E-003
E = -263.417755222104
Variance = 0.830373941025944
PT norm = 0.116727060134274
PT2 = -0.104787710478968
rPT2 = -0.103379148229559
E+PT2 = -263.522542932583 +/- 1.900370532135702E-004
E+rPT2 = -263.521134370333 +/- 1.874825645438388E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.082044268954
Ven = -1032.10376290821
Vee = 296.508029496184
Vecp = 0.000000000000000E+000
T = 263.095933920971
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1087 -263.62359049
-0.1193 -263.60751402
-0.1361 -263.60221745
-0.1599 -263.59866693
-0.1905 -263.59353694
-0.2271 -263.58816462
-0.2686 -263.58186481
=========== ===================
* Number of unique beta determinants 202543
* Number of unique alpha determinants 202609
.. >>>>> [ RES MEM : 16.604752 GB ] [ VIRT MEM : 39.535099 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3413.898922 s ] [ CPU TIME: 189024.401450 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) 2.336944259703159
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -263.4177552379 0.001563 0.860E-03
2 -263.4231086645 0.001366 0.577E-04
3 -263.4233163432 0.001395 0.138E-04
4 -263.4233431533 0.001391 0.253E-05
5 -263.4233495244 0.001380 0.194E-06
6 -263.4233505046 0.001380 0.290E-07
7 -263.4233506491 0.001380 0.501E-08
8 -263.4233506748 0.001380 0.102E-08
9 -263.4233506801 0.001380 0.224E-09
10 -263.4233506813 0.001380 0.507E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 16.968567 GB ] [ VIRT MEM : 40.129665 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4328.704641 s ] [ CPU TIME: 248557.906768 s ] <<<<< ..
.. >>>>> [ RES MEM : 15.738266 GB ] [ VIRT MEM : 38.663345 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4328.871432 s ] [ CPU TIME: 248563.180266 s ] <<<<< ..
* Energy of state 1 -263.4233506812578
* S^2 of state 1 0.1380236037446556E-02
* Saved determinants 1310720
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 15.411854 GB ] [ VIRT MEM : 38.337444 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4347.477061 s ] [ CPU TIME: 248840.901250 s ] <<<<< ..
* Number of generators 1310661
.. >>>>> [ RES MEM : 15.411854 GB ] [ VIRT MEM : 38.337444 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4347.480442 s ] [ CPU TIME: 248841.144383 s ] <<<<< ..
* Number of selectors 1310661
* Number of comb teeth 100
* pt2_n_tasks_max 132
* PT2 Energy denominator -263.4233506812578
.. >>>>> [ RES MEM : 15.616676 GB ] [ VIRT MEM : 38.513733 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4351.204789 s ] [ CPU TIME: 248905.270615 s ] <<<<< ..
* Number of generators 1310661
.. >>>>> [ RES MEM : 15.616676 GB ] [ VIRT MEM : 38.513733 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4351.207995 s ] [ CPU TIME: 248905.273754 s ] <<<<< ..
* Number of selectors 1310661
* Number of comb teeth 100
* pt2_n_tasks_max 132
* Number of tasks 1598466
* Number of fragmented tasks 20976
* Number of threads for PT2 72
* Memory (Gb) 14.20631230425090
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.5246570210 0.309E-03 0.8055646417 0.0130368474 311.1986
4 -263.5238786462 0.789E-03 0.8002303751 0.0129195749 399.6466
6 -263.5238261825 0.411E-03 0.8016844508 0.0128908699 420.7896
7 -263.5234107808 0.544E-03 0.7996670360 0.0128179287 434.1286
8 -263.5236934976 0.606E-03 0.8027248683 0.0128437129 539.1344
9 -263.5234599581 0.584E-03 0.8012217751 0.0128097175 591.3713
14 -263.5234011519 0.589E-03 0.8009583757 0.0127988850 656.3233
15 -263.5236981813 0.626E-03 0.8035149186 0.0128346905 692.0417
16 -263.5235939144 0.594E-03 0.8027612039 0.0128207459 695.1712
17 -263.5237885212 0.591E-03 0.8041139171 0.0128476346 745.1656
20 -263.5235576012 0.524E-03 0.8018134997 0.0128238823 800.1476
23 -263.5237402519 0.565E-03 0.8036776022 0.0128421537 818.3079
24 -263.5237860892 0.543E-03 0.8048246316 0.0128373040 832.1251
25 -263.5237751969 0.520E-03 0.8050908339 0.0128312816 858.9927
26 -263.5239981185 0.493E-03 0.8077724228 0.0128480075 890.2091
27 -263.5241291287 0.493E-03 0.8089573857 0.0128623097 903.7790
28 -263.5244509245 0.575E-03 0.8124784319 0.0128905669 975.0485
29 -263.5244663777 0.555E-03 0.8121414668 0.0128996559 1008.8442
32 -263.5244054600 0.515E-03 0.8107894277 0.0129034952 1056.3566
34 -263.5244863191 0.514E-03 0.8113911076 0.0129147490 1096.6297
36 -263.5243905300 0.513E-03 0.8105014767 0.0129035725 1108.4116
38 -263.5245389038 0.500E-03 0.8113079466 0.0129286778 1113.6176
39 -263.5244498718 0.468E-03 0.8103437001 0.0129205367 1153.1247
41 -263.5243926216 0.447E-03 0.8100581202 0.0129102441 1207.7216
43 -263.5243607308 0.457E-03 0.8095909679 0.0129093521 1225.2709
45 -263.5243498704 0.438E-03 0.8094604915 0.0129086616 1244.1017
46 -263.5243728290 0.417E-03 0.8099340337 0.0129071984 1296.8357
48 -263.5244176106 0.429E-03 0.8095974427 0.0129228489 1313.3136
49 -263.5244123013 0.420E-03 0.8094149901 0.0129240795 1333.4880
50 -263.5244598172 0.414E-03 0.8097013445 0.0129316067 1360.1334
51 -263.5245102539 0.409E-03 0.8102540388 0.0129360799 1381.6605
53 -263.5245203055 0.394E-03 0.8103936500 0.0129366977 1399.7895
55 -263.5247656292 0.385E-03 0.8121047234 0.0129725284 1461.1386
62 -263.5248105372 0.351E-03 0.8132535449 0.0129666081 1492.2336
63 -263.5248841939 0.354E-03 0.8137112434 0.0129778859 1532.1038
68 -263.5248812554 0.327E-03 0.8134812474 0.0129809507 1550.6137
69 -263.5248246078 0.327E-03 0.8131036988 0.0129730833 1627.0884
75 -263.5249694990 0.310E-03 0.8144728191 0.0129889235 1647.4747
76 -263.5249561144 0.306E-03 0.8144822995 0.0129853121 1670.7640
78 -263.5250034181 0.303E-03 0.8147190821 0.0129930373 1691.1267
80 -263.5249707152 0.297E-03 0.8145218852 0.0129874815 1757.4877
85 -263.5249396969 0.285E-03 0.8141451385 0.0129859730 1774.3836
86 -263.5249555383 0.282E-03 0.8141848652 0.0129894131 1777.8988
87 -263.5249808298 0.280E-03 0.8143634406 0.0129931572 1795.9763
91 -263.5249055208 0.269E-03 0.8138663184 0.0129819049 1854.8316
92 -263.5249648045 0.272E-03 0.8144246945 0.0129883376 1896.1080
97 -263.5249498248 0.259E-03 0.8141383293 0.0129888935 1915.1547
103 -263.5248548322 0.241E-03 0.8133659157 0.0129765212 1941.6406
104 -263.5248365336 0.239E-03 0.8131792763 0.0129746833 1990.5120
105 -263.5248558577 0.242E-03 0.8132558501 0.0129782517 1992.6626
107 -263.5248701976 0.237E-03 0.8133131887 0.0129807036 1999.0174
111 -263.5248011552 0.232E-03 0.8129077065 0.0129693589 2052.5517
114 -263.5247543922 0.229E-03 0.8125285195 0.0129638345 2092.7176
118 -263.5247402988 0.217E-03 0.8123789939 0.0129628458 2112.7186
124 -263.5247112692 0.211E-03 0.8120784397 0.0129601170 2124.3586
125 -263.5247282681 0.210E-03 0.8121618933 0.0129631434 2127.4570
126 -263.5247302799 0.208E-03 0.8122284246 0.0129626281 2155.4778
127 -263.5247542603 0.208E-03 0.8124437915 0.0129653162 2175.8577
128 -263.5246399640 0.202E-03 0.8111912524 0.0129557874 2191.6539
129 -263.5246100067 0.203E-03 0.8109401843 0.0129522003 2207.4502
132 -263.5246057249 0.199E-03 0.8108318416 0.0129524642 2231.3196
135 -263.5246108022 0.195E-03 0.8108878128 0.0129529041 2238.8366
136 -263.5246203926 0.194E-03 0.8110162187 0.0129534009 2252.6085
137 -263.5246355770 0.193E-03 0.8111552259 0.0129551375 2258.1286
139 -263.5245222665 0.180E-03 0.8100156794 0.0129438764 2298.9703
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 17.245422 GB ] [ VIRT MEM : 39.553074 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6666.538474 s ] [ CPU TIME: 411983.997228 s ] <<<<< ..
* Number of generators 1310661
.. >>>>> [ RES MEM : 17.245422 GB ] [ VIRT MEM : 39.553074 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6666.541525 s ] [ CPU TIME: 411984.000212 s ] <<<<< ..
* Number of selectors 1310661
* 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 0.8781839762708566
Summary at N_det = 1310720
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.42335068
# PT2 -0.10121474 0.00018367
# rPT2 -0.09992089 0.00018132
#
# E+PT2 -263.52456542 0.00018367
# E+rPT2 -263.52327157 0.00018132
# ============ =============================
N_det = 1310720
N_states = 1
* State 1
< S^2 > = 1.380236037446556E-003
E = -263.423350681258
Variance = 0.810405492590267
PT norm = 0.113792623220921
PT2 = -0.101214739325812
rPT2 = -9.992088762312985E-002
E+PT2 = -263.524565420584 +/- 1.836695963286003E-004
E+rPT2 = -263.523271568881 +/- 1.813217048898282E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.082044268954
Ven = -1032.08743633206
Vee = 296.485784951514
Vecp = 0.000000000000000E+000
T = 263.096256430333
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1034 -263.58502249
-0.1087 -263.60911577
-0.1193 -263.60566158
-0.1361 -263.60219685
-0.1599 -263.59913135
-0.1905 -263.59445556
-0.2271 -263.58943304
=========== ===================
* Number of unique beta determinants 369330
* Number of unique alpha determinants 373286
.. >>>>> [ RES MEM : 16.727177 GB ] [ VIRT MEM : 39.142834 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6901.688463 s ] [ CPU TIME: 427417.043642 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) 4.579431857913733
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -263.4233506824 0.001380 0.326E-03
2 -263.4257521558 0.001679 0.182E-04
3 -263.4258168109 0.001719 0.425E-05
4 -263.4258241981 0.001723 0.567E-06
5 -263.4258258226 0.001718 0.496E-07
6 -263.4258260936 0.001718 0.781E-08
7 -263.4258261355 0.001718 0.149E-08
8 -263.4258261438 0.001718 0.344E-09
9 -263.4258261457 0.001718 0.799E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 19.209610 GB ] [ VIRT MEM : 42.215637 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8888.089060 s ] [ CPU TIME: 561394.020677 s ] <<<<< ..
.. >>>>> [ RES MEM : 16.866116 GB ] [ VIRT MEM : 39.284473 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8888.329453 s ] [ CPU TIME: 561400.695978 s ] <<<<< ..
* Energy of state 1 -263.4258261457290
* S^2 of state 1 0.1718245895189047E-02
* Saved determinants 2621440
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 15.865318 GB ] [ VIRT MEM : 38.031410 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8923.286993 s ] [ CPU TIME: 561874.929707 s ] <<<<< ..
* Number of generators 2621260
.. >>>>> [ RES MEM : 15.865318 GB ] [ VIRT MEM : 38.031410 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8923.293274 s ] [ CPU TIME: 561875.381194 s ] <<<<< ..
* Number of selectors 2621260
* Number of comb teeth 100
* pt2_n_tasks_max 263
* PT2 Energy denominator -263.4258261457290
.. >>>>> [ RES MEM : 16.267147 GB ] [ VIRT MEM : 38.376957 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8927.809966 s ] [ CPU TIME: 561977.047755 s ] <<<<< ..
* Number of generators 2621260
.. >>>>> [ RES MEM : 16.267147 GB ] [ VIRT MEM : 38.376957 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8927.815909 s ] [ CPU TIME: 561977.053623 s ] <<<<< ..
* Number of selectors 2621260
* Number of comb teeth 100
* pt2_n_tasks_max 263
* Number of tasks 3102188
* Number of fragmented tasks 21375
* Number of threads for PT2 72
* Memory (Gb) 28.40678098872304
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.5255092651 0.207E-02 0.8062862630 0.0126388680 526.2591
4 -263.5243969671 0.190E-02 0.7947706493 0.0125294705 672.4140
5 -263.5246906197 0.149E-02 0.7984864427 0.0125420183 707.4992
6 -263.5249016518 0.122E-02 0.8013874635 0.0125510293 830.2270
7 -263.5240200412 0.137E-02 0.7922492521 0.0124640894 913.1633
8 -263.5240351418 0.118E-02 0.7906394775 0.0124938094 1069.4271
9 -263.5242212380 0.992E-03 0.7930157860 0.0125035360 1073.2080
10 -263.5240151951 0.858E-03 0.7918518997 0.0124679002 1084.5401
11 -263.5237995262 0.805E-03 0.7899310875 0.0124416355 1091.3875
12 -263.5239566921 0.750E-03 0.7903192479 0.0124718183 1231.0340
13 -263.5242471762 0.676E-03 0.7927396907 0.0125092325 1234.1620
14 -263.5242838615 0.626E-03 0.7932512001 0.0125100419 1306.9249
16 -263.5247128441 0.645E-03 0.7980721177 0.0125467304 1351.2714
17 -263.5245464738 0.629E-03 0.7965880246 0.0125258661 1445.0931
18 -263.5244249825 0.588E-03 0.7947371432 0.0125247585 1496.2991
19 -263.5244785582 0.558E-03 0.7946574952 0.0125388108 1568.9430
20 -263.5246137736 0.546E-03 0.7948421976 0.0125699863 1597.8528
23 -263.5245590388 0.493E-03 0.7932588748 0.0125788633 1654.9512
24 -263.5244795380 0.479E-03 0.7928561456 0.0125646429 1749.0130
27 -263.5249079834 0.494E-03 0.7966913039 0.0126144309 1892.7430
28 -263.5248496397 0.479E-03 0.7958668160 0.0126112031 1903.9292
29 -263.5249982992 0.475E-03 0.7967938608 0.0126331918 2000.2670
30 -263.5252216282 0.511E-03 0.7988682715 0.0126597615 2060.8974
32 -263.5255378622 0.541E-03 0.8014825503 0.0127001238 2161.0800
34 -263.5256998505 0.517E-03 0.8023769145 0.0127278118 2221.8669
35 -263.5257565584 0.504E-03 0.8026397359 0.0127369993 2263.1740
36 -263.5256539216 0.501E-03 0.8016569496 0.0127259993 2308.9150
37 -263.5256669090 0.487E-03 0.8015927998 0.0127294935 2328.3990
38 -263.5256880610 0.475E-03 0.8020347576 0.0127280402 2346.4610
39 -263.5257761055 0.471E-03 0.8028974888 0.0127374135 2373.3230
40 -263.5256949319 0.406E-03 0.8023243253 0.0127253548 2468.5150
41 -263.5256022773 0.407E-03 0.8016192051 0.0127124258 2494.2710
42 -263.5255156104 0.407E-03 0.8008611901 0.0127019539 2535.8660
43 -263.5256190055 0.418E-03 0.8016408732 0.0127169820 2576.3800
44 -263.5256703294 0.412E-03 0.8018958115 0.0127252191 2613.8630
47 -263.5258997481 0.405E-03 0.8042304762 0.0127474902 2727.8010
49 -263.5258760433 0.397E-03 0.8037645946 0.0127488908 2771.9870
51 -263.5258231685 0.384E-03 0.8029816296 0.0127472175 2861.6210
54 -263.5257741024 0.377E-03 0.8020936832 0.0127480154 2922.9440
55 -263.5258367789 0.376E-03 0.8026559008 0.0127550766 2940.4865
58 -263.5256940170 0.366E-03 0.8015460324 0.0127360502 2966.8689
59 -263.5256197133 0.368E-03 0.8009328914 0.0127265646 3002.8799
61 -263.5254308435 0.327E-03 0.7989069700 0.0127094449 3097.8560
64 -263.5255130178 0.318E-03 0.7997278420 0.0127182616 3152.8500
69 -263.5254905737 0.280E-03 0.7995577316 0.0127150356 3279.5490
74 -263.5254896088 0.270E-03 0.7995957289 0.0127139433 3374.0887
76 -263.5255452624 0.267E-03 0.8003040668 0.0127178475 3380.6061
77 -263.5255389288 0.256E-03 0.8007409597 0.0127101100 3445.3010
80 -263.5255442145 0.249E-03 0.8009048227 0.0127088983 3567.6660
86 -263.5255282315 0.247E-03 0.8009374500 0.0127048900 3682.8370
87 -263.5255082990 0.245E-03 0.8006997417 0.0127033112 3719.9400
91 -263.5255320488 0.243E-03 0.8008272973 0.0127077776 3776.5161
93 -263.5255000783 0.239E-03 0.8006395377 0.0127024214 3836.8010
94 -263.5255272335 0.238E-03 0.8009439178 0.0127048170 3846.5410
95 -263.5255201253 0.235E-03 0.8009175253 0.0127034337 3863.0340
100 -263.5254198113 0.221E-03 0.7999373754 0.0126925898 3915.0618
101 -263.5254014226 0.219E-03 0.7997679803 0.0126905732 3972.8932
103 -263.5253594842 0.217E-03 0.7994187012 0.0126853028 4049.4410
108 -263.5253412023 0.209E-03 0.7993293368 0.0126822047 4093.2710
112 -263.5253968404 0.202E-03 0.7998792383 0.0126877333 4117.0190
113 -263.5254212683 0.202E-03 0.8000636688 0.0126908781 4206.7836
114 -263.5254362508 0.201E-03 0.8001599671 0.0126930516 4263.0930
117 -263.5254206556 0.196E-03 0.8000411400 0.0126907756 4288.7562
118 -263.5254265726 0.194E-03 0.8000592044 0.0126920285 4313.4044
119 -263.5254036480 0.194E-03 0.7998305074 0.0126895985 4336.4569
120 -263.5254361028 0.201E-03 0.8000040002 0.0126948439 4349.2632
121 -263.5254658915 0.201E-03 0.8003817870 0.0126969560 4350.3288
125 -263.5254766939 0.199E-03 0.8004424150 0.0126985013 4371.8325
126 -263.5254788168 0.198E-03 0.8005388659 0.0126976770 4381.3669
128 -263.5254599327 0.196E-03 0.8003788810 0.0126954558 4397.9611
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 18.049988 GB ] [ VIRT MEM : 39.804310 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13347.912121 s ] [ CPU TIME: 877485.939413 s ] <<<<< ..
* Number of generators 2621260
.. >>>>> [ RES MEM : 18.049988 GB ] [ VIRT MEM : 39.804310 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13347.918209 s ] [ CPU TIME: 877485.945430 s ] <<<<< ..
* Number of selectors 2621260
* 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 0.8801939186982808
Summary at N_det = 2621440
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.42582615
# PT2 -0.09963379 0.00019562
# rPT2 -0.09838475 0.00019317
#
# E+PT2 -263.52545993 0.00019562
# E+rPT2 -263.52421089 0.00019317
# ============ =============================
N_det = 2621440
N_states = 1
* State 1
< S^2 > = 1.718245895189047E-003
E = -263.425826145729
Variance = 0.800378880976203
PT norm = 0.112674113413384
PT2 = -9.963378701900075E-002
rPT2 = -9.838474779863392E-002
E+PT2 = -263.525459932748 +/- 1.956174659640609E-004
E+rPT2 = -263.524210893528 +/- 1.931651463796282E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.082044268954
Ven = -1032.08305433240
Vee = 296.476801481198
Vecp = 0.000000000000000E+000
T = 263.098382436520
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0999 -263.58437157
-0.1034 -263.58485178
-0.1087 -263.60420738
-0.1193 -263.60408620
-0.1361 -263.60177568
-0.1599 -263.59916575
-0.1905 -263.59487869
=========== ===================
* Number of unique beta determinants 671734
* Number of unique alpha determinants 669155
.. >>>>> [ RES MEM : 17.538177 GB ] [ VIRT MEM : 39.773327 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13854.394182 s ] [ CPU TIME: 911226.650383 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) 8.937656071037054
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -263.4258261467 0.001718 0.271E-03
2 -263.4280829745 0.002201 0.152E-04
3 -263.4281326009 0.002244 0.370E-05
4 -263.4281378972 0.002251 0.203E-06
5 -263.4281386679 0.002250 0.196E-07
6 -263.4281387911 0.002250 0.434E-08
7 -263.4281388171 0.002250 0.101E-08
8 -263.4281388233 0.002250 0.249E-09
9 -263.4281388248 0.002250 0.613E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 22.811066 GB ] [ VIRT MEM : 46.226021 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18223.194178 s ] [ CPU TIME: 1205260.002572 s ] <<<<< ..
.. >>>>> [ RES MEM : 17.967407 GB ] [ VIRT MEM : 40.208427 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18223.686856 s ] [ CPU TIME: 1205266.779241 s ] <<<<< ..
* Energy of state 1 -263.4281388247769
* S^2 of state 1 0.2250059215490203E-02
* Saved determinants 5242880
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 17.013405 GB ] [ VIRT MEM : 38.544090 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18294.595865 s ] [ CPU TIME: 1206166.213954 s ] <<<<< ..
* Number of generators 5242193
.. >>>>> [ RES MEM : 17.013405 GB ] [ VIRT MEM : 38.544090 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18294.607569 s ] [ CPU TIME: 1206167.054964 s ] <<<<< ..
* Number of selectors 5242193
* Number of comb teeth 100
* pt2_n_tasks_max 525
* PT2 Energy denominator -263.4281388247769
.. >>>>> [ RES MEM : 17.765545 GB ] [ VIRT MEM : 39.178368 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18300.510969 s ] [ CPU TIME: 1206351.658446 s ] <<<<< ..
* Number of generators 5242193
.. >>>>> [ RES MEM : 17.765545 GB ] [ VIRT MEM : 39.178368 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18300.522108 s ] [ CPU TIME: 1206351.669501 s ] <<<<< ..
* Number of selectors 5242193
* Number of comb teeth 100
* pt2_n_tasks_max 525
* Number of tasks 6024001
* Number of fragmented tasks 21612
* Number of threads for PT2 72
* Memory (Gb) 33.15244084265083
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.5276322720 0.175E-02 0.7977083568 0.0127182895 1082.6236
4 -263.5267731122 0.153E-02 0.7886747995 0.0126314984 1314.9846
5 -263.5267319286 0.117E-02 0.7909680309 0.0125841584 1425.6605
6 -263.5254102426 0.166E-02 0.7814688777 0.0123931658 1660.4357
7 -263.5250577718 0.144E-02 0.7785745310 0.0123457829 1862.2037
8 -263.5257791518 0.145E-02 0.7841878901 0.0124508658 1945.3136
9 -263.5260302719 0.132E-02 0.7869806937 0.0124739151 2014.0284
10 -263.5258543594 0.111E-02 0.7854466568 0.0124526253 2197.7149
11 -263.5256759730 0.101E-02 0.7832669120 0.0124386838 2329.9966
12 -263.5258343212 0.938E-03 0.7844013457 0.0124602180 2363.0347
13 -263.5258998120 0.864E-03 0.7846390817 0.0124726284 2449.8781
14 -263.5260076439 0.806E-03 0.7859330753 0.0124780693 2661.1987
15 -263.5258570345 0.758E-03 0.7846242291 0.0124590899 2703.9419
17 -263.5257305611 0.685E-03 0.7833859854 0.0124445778 2783.3186
18 -263.5256524685 0.650E-03 0.7829329111 0.0124319435 2829.9936
19 -263.5258168468 0.614E-03 0.7846074080 0.0124474677 3126.7402
20 -263.5258795840 0.586E-03 0.7852351548 0.0124538794 3185.2576
22 -263.5259250413 0.532E-03 0.7859218166 0.0124565591 3461.3246
24 -263.5258272886 0.497E-03 0.7853324212 0.0124401473 3571.2969
25 -263.5258349144 0.473E-03 0.7857151144 0.0124356269 3595.8441
27 -263.5261619263 0.539E-03 0.7880757288 0.0124806329 3762.2015
28 -263.5261502796 0.519E-03 0.7880815743 0.0124770561 3944.0855
29 -263.5263376229 0.535E-03 0.7897954390 0.0124979784 4060.6166
30 -263.5263483490 0.517E-03 0.7897160052 0.0125013261 4124.3486
31 -263.5263786810 0.485E-03 0.7899407486 0.0125058957 4218.3738
32 -263.5262814657 0.480E-03 0.7892614826 0.0124918742 4467.7438
34 -263.5263166979 0.466E-03 0.7895114620 0.0124963106 4547.1836
35 -263.5263359895 0.453E-03 0.7901675528 0.0124919040 4618.9735
36 -263.5263744170 0.442E-03 0.7903687303 0.0124976678 4710.5395
37 -263.5262210374 0.449E-03 0.7890452647 0.0124790435 4850.6508
39 -263.5263325616 0.433E-03 0.7897911242 0.0124958149 4967.6717
41 -263.5265592756 0.442E-03 0.7917371770 0.0125246411 5071.4115
42 -263.5264331465 0.420E-03 0.7907978903 0.0125077759 5110.3326
43 -263.5264358769 0.410E-03 0.7910988181 0.0125041183 5238.6623
45 -263.5264137747 0.399E-03 0.7906301367 0.0125050220 5360.4985
46 -263.5264903373 0.397E-03 0.7912586791 0.0125152366 5388.2305
47 -263.5264705911 0.396E-03 0.7910237502 0.0125136305 5565.1836
48 -263.5264543982 0.388E-03 0.7906694230 0.0125146208 5590.5796
49 -263.5264143687 0.382E-03 0.7901966467 0.0125111872 5606.1176
50 -263.5264318307 0.372E-03 0.7901610546 0.0125160799 5733.0326
52 -263.5263793572 0.362E-03 0.7899087142 0.0125063278 5748.8686
53 -263.5263131350 0.361E-03 0.7893716204 0.0124980696 5829.8335
54 -263.5264077888 0.325E-03 0.7900694471 0.0125114059 6032.2446
56 -263.5263168452 0.321E-03 0.7892562412 0.0125006714 6075.0876
58 -263.5262971210 0.291E-03 0.7892705565 0.0124957706 6176.5175
60 -263.5263139671 0.282E-03 0.7893391276 0.0124987951 6189.7629
62 -263.5263198734 0.280E-03 0.7896108209 0.0124965187 6358.5416
63 -263.5263509822 0.278E-03 0.7898188154 0.0125009592 6388.4766
67 -263.5263296954 0.263E-03 0.7897391038 0.0124977376 6578.8956
71 -263.5263402406 0.251E-03 0.7899485775 0.0124975956 6618.6905
73 -263.5263834750 0.229E-03 0.7906522443 0.0124976681 6655.7196
74 -263.5263838388 0.226E-03 0.7906660629 0.0124974877 6840.3386
76 -263.5263662330 0.221E-03 0.7905558782 0.0124945975 6952.1516
79 -263.5262790284 0.221E-03 0.7898156388 0.0124836792 6994.0059
80 -263.5262108884 0.216E-03 0.7894394707 0.0124725118 6999.8486
81 -263.5262100330 0.213E-03 0.7893487370 0.0124738046 7114.4616
82 -263.5262490433 0.214E-03 0.7896073239 0.0124794923 7233.6425
84 -263.5263095286 0.214E-03 0.7902402270 0.0124853504 7287.0206
85 -263.5263395307 0.213E-03 0.7907163074 0.0124860001 7339.1346
86 -263.5263933817 0.217E-03 0.7910499845 0.0124941963 7409.1646
87 -263.5264180496 0.216E-03 0.7910805432 0.0124996011 7458.6136
90 -263.5264170074 0.198E-03 0.7907352494 0.0125042302 7514.8305
91 -263.5264251487 0.196E-03 0.7907418431 0.0125062298 7545.0206
92 -263.5264274888 0.194E-03 0.7908114612 0.0125058728 7580.7998
94 -263.5263965596 0.193E-03 0.7905420884 0.0125021897 7679.7565
98 -263.5264348853 0.191E-03 0.7908756369 0.0125067243 7752.9609
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 20.176762 GB ] [ VIRT MEM : 41.301018 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26082.818990 s ] [ CPU TIME: 1762601.344926 s ] <<<<< ..
* Number of generators 5242193
.. >>>>> [ RES MEM : 20.176762 GB ] [ VIRT MEM : 41.301018 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26082.830625 s ] [ CPU TIME: 1762601.356476 s ] <<<<< ..
* Number of selectors 5242193
* 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 0.8819256491548910
Summary at N_det = 5242880
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.42813882
# PT2 -0.09829606 0.00019059
# rPT2 -0.09708188 0.00018823
#
# E+PT2 -263.52643489 0.00019059
# E+rPT2 -263.52522071 0.00018823
# ============ =============================
N_det = 5242880
N_states = 1
* State 1
< S^2 > = 2.250059215490203E-003
E = -263.428138824777
Variance = 0.790875636879714
PT norm = 0.111833466669211
PT2 = -9.829606048865326E-002
rPT2 = -9.708188413246310E-002
E+PT2 = -263.526434885266 +/- 1.905857910386130E-004
E+rPT2 = -263.525220708909 +/- 1.882316299445212E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.082044268954
Ven = -1032.08218077285
Vee = 296.469986289358
Vecp = 0.000000000000000E+000
T = 263.102011389764
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0984 -263.60046633
-0.0999 -263.59161599
-0.1034 -263.58729412
-0.1087 -263.60224965
-0.1193 -263.60323727
-0.1361 -263.60152560
-0.1599 -263.59919882
=========== ===================
* Number of unique beta determinants 1186559
* Number of unique alpha determinants 1197835
.. >>>>> [ RES MEM : 19.888401 GB ] [ VIRT MEM : 42.078636 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27428.518770 s ] [ CPU TIME: 1853930.951752 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) 17.44496507942677
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -263.4281388265 0.002250 0.261E-03
2 -263.4304003439 0.002794 0.152E-04
3 -263.4304507582 0.002843 0.378E-05
4 -263.4304559342 0.002854 0.158E-06
5 -263.4304565870 0.002853 0.144E-07
6 -263.4304566868 0.002854 0.384E-08
7 -263.4304567113 0.002854 0.102E-08
8 -263.4304567175 0.002854 0.237E-09
9 -263.4304567189 0.002854 0.594E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 30.437035 GB ] [ VIRT MEM : 54.976643 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39247.934810 s ] [ CPU TIME: 2658481.843093 s ] <<<<< ..
.. >>>>> [ RES MEM : 20.749649 GB ] [ VIRT MEM : 42.943424 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39248.918107 s ] [ CPU TIME: 2658488.621930 s ] <<<<< ..
* Energy of state 1 -263.4304567189150
* S^2 of state 1 0.2853729347081338E-02
* Saved determinants 10485760
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 19.138203 GB ] [ VIRT MEM : 39.604786 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39389.424452 s ] [ CPU TIME: 2660302.452541 s ] <<<<< ..
* Number of generators 10483487
.. >>>>> [ RES MEM : 19.138203 GB ] [ VIRT MEM : 39.604786 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39389.447435 s ] [ CPU TIME: 2660304.103325 s ] <<<<< ..
* Number of selectors 10483487
* Number of comb teeth 100
* pt2_n_tasks_max 870
* PT2 Energy denominator -263.4304567189150
.. >>>>> [ RES MEM : 20.705284 GB ] [ VIRT MEM : 40.936169 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39399.326544 s ] [ CPU TIME: 2660681.909458 s ] <<<<< ..
* Number of generators 10483487
.. >>>>> [ RES MEM : 20.705284 GB ] [ VIRT MEM : 40.936169 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39399.348503 s ] [ CPU TIME: 2660681.931306 s ] <<<<< ..
* Number of selectors 10483487
* Number of comb teeth 100
* pt2_n_tasks_max 870
* Number of tasks 11644853
* Number of fragmented tasks 21834
* Number of threads for PT2 72
* Memory (Gb) 33.69770281944424
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.5306655996 0.116E-02 0.8044326047 0.0127766170 2083.4825
4 -263.5294354544 0.155E-02 0.7921965550 0.0126567769 2510.0799
5 -263.5289907253 0.128E-02 0.7889563607 0.0125914005 2929.7581
6 -263.5294055909 0.113E-02 0.7943435267 0.0126164929 3277.6898
7 -263.5286722829 0.123E-02 0.7886425044 0.0125194631 3685.0540
8 -263.5284112180 0.109E-02 0.7892873042 0.0124436397 3880.6710
9 -263.5281490139 0.966E-03 0.7869597189 0.0124159520 4326.6601
10 -263.5279228090 0.858E-03 0.7854782908 0.0123796766 4448.0548
11 -263.5275148408 0.880E-03 0.7808693768 0.0123451567 4485.6445
12 -263.5275102788 0.801E-03 0.7807208428 0.0123433460 5004.1996
13 -263.5274831181 0.736E-03 0.7809993721 0.0123362639 5108.1777
14 -263.5273450104 0.695E-03 0.7798684998 0.0123173166 5520.7075
15 -263.5272975489 0.647E-03 0.7794561755 0.0123113384 5605.2829
16 -263.5270509865 0.654E-03 0.7771235258 0.0122846932 5772.6859
18 -263.5269905878 0.580E-03 0.7761624659 0.0122815824 6089.4658
19 -263.5271290569 0.581E-03 0.7782111816 0.0122882464 6292.0248
20 -263.5271282375 0.550E-03 0.7784133687 0.0122840320 6855.2420
22 -263.5270414677 0.505E-03 0.7772096274 0.0122808505 6933.5759
24 -263.5269406731 0.467E-03 0.7762851055 0.0122715468 7312.7249
27 -263.5274257489 0.534E-03 0.7808068450 0.0123274256 7660.1599
28 -263.5272640755 0.540E-03 0.7793792399 0.0123073286 7904.0758
29 -263.5271118008 0.543E-03 0.7780106564 0.0122891663 8352.8598
30 -263.5273176638 0.541E-03 0.7796708380 0.0123165338 8542.8728
32 -263.5273602761 0.517E-03 0.7802675296 0.0123190377 9072.6917
33 -263.5273740820 0.499E-03 0.7803510789 0.0123210305 9101.1909
34 -263.5274169730 0.485E-03 0.7806291565 0.0123271236 9400.0860
35 -263.5274740231 0.475E-03 0.7810511071 0.0123345968 9652.5959
37 -263.5274694076 0.449E-03 0.7809384814 0.0123341781 9727.2941
40 -263.5275085281 0.417E-03 0.7814782907 0.0123343336 9992.5919
41 -263.5274684875 0.416E-03 0.7812031663 0.0123284812 10150.1909
42 -263.5274241176 0.409E-03 0.7805635959 0.0123268636 10422.7889
43 -263.5274348903 0.399E-03 0.7808532792 0.0123256894 10756.8531
45 -263.5274478792 0.400E-03 0.7808082145 0.0123293015 10889.9909
47 -263.5275183707 0.420E-03 0.7814846124 0.0123368322 11245.3548
49 -263.5275785093 0.405E-03 0.7819294678 0.0123448574 11405.6189
50 -263.5274977045 0.366E-03 0.7809917684 0.0123385259 11700.2449
52 -263.5275624745 0.358E-03 0.7818168136 0.0123423730 11873.1718
54 -263.5275600643 0.337E-03 0.7818412564 0.0123421939 12095.6129
56 -263.5275658457 0.331E-03 0.7821714842 0.0123393716 12213.8688
58 -263.5276264344 0.304E-03 0.7825917506 0.0123486922 12412.9388
60 -263.5275703976 0.297E-03 0.7820216148 0.0123430078 12535.4619
63 -263.5275954076 0.292E-03 0.7821944814 0.0123470743 12816.6569
64 -263.5276145986 0.288E-03 0.7825503438 0.0123473014 12871.9009
67 -263.5275828861 0.280E-03 0.7820206194 0.0123466560 13022.9327
70 -263.5276068774 0.273E-03 0.7824194047 0.0123467624 13211.2688
71 -263.5276204433 0.270E-03 0.7826046313 0.0123476447 13459.8929
74 -263.5276948169 0.265E-03 0.7830629084 0.0123585724 13548.8489
75 -263.5276502501 0.252E-03 0.7827004916 0.0123530052 13794.4218
79 -263.5275545582 0.247E-03 0.7820599082 0.0123394467 13905.6178
80 -263.5275104260 0.248E-03 0.7816399302 0.0123345864 14055.1869
81 -263.5275617781 0.251E-03 0.7821593024 0.0123394623 14141.7178
83 -263.5275056350 0.240E-03 0.7815578838 0.0123345737 14378.2968
86 -263.5275681737 0.250E-03 0.7822996917 0.0123393035 14464.9828
87 -263.5275894734 0.248E-03 0.7825277106 0.0123412141 14484.8121
88 -263.5276048650 0.246E-03 0.7826688741 0.0123427678 14696.6769
90 -263.5276085839 0.233E-03 0.7827327162 0.0123429060 14917.8499
91 -263.5276021676 0.231E-03 0.7827679405 0.0123409843 15002.4139
93 -263.5275243224 0.233E-03 0.7821443013 0.0123310308 15129.6978
96 -263.5275705971 0.230E-03 0.7825596229 0.0123363243 15447.0497
100 -263.5275947027 0.227E-03 0.7825407364 0.0123422559 15675.0520
104 -263.5275525771 0.223E-03 0.7820342731 0.0123393140 15699.7749
105 -263.5275436191 0.221E-03 0.7819086584 0.0123389249 15788.2238
106 -263.5275215496 0.220E-03 0.7817155025 0.0123362940 15995.2818
108 -263.5275366524 0.217E-03 0.7818967428 0.0123375802 16018.9199
109 -263.5275309279 0.215E-03 0.7818634201 0.0123365650 16056.8499
110 -263.5274966880 0.212E-03 0.7814260398 0.0123349428 16197.0360
112 -263.5274566718 0.210E-03 0.7810205579 0.0123308231 16295.1478
114 -263.5274642357 0.209E-03 0.7810914837 0.0123314063 16352.6018
115 -263.5274789981 0.207E-03 0.7811783180 0.0123336692 16572.0860
118 -263.5275122527 0.204E-03 0.7816359395 0.0123355790 16665.4999
120 -263.5275785735 0.199E-03 0.7820479982 0.0123457648 16678.1168
121 -263.5275646078 0.197E-03 0.7819089826 0.0123441502 16700.7468
122 -263.5275889598 0.197E-03 0.7821098840 0.0123473810 16748.9468
123 -263.5275889924 0.196E-03 0.7820803618 0.0123476560 16882.1888
124 -263.5275958923 0.194E-03 0.7821330070 0.0123485021 16994.0477
125 -263.5275752837 0.194E-03 0.7819028143 0.0123466839 17027.2667
126 -263.5275353051 0.196E-03 0.7815600790 0.0123417997 17121.1664
127 -263.5275289689 0.195E-03 0.7815479343 0.0123404585 17130.8866
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 22.726833 GB ] [ VIRT MEM : 42.618336 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 56577.891280 s ] [ CPU TIME: 3888675.137774 s ] <<<<< ..
* Number of generators 10483487
.. >>>>> [ RES MEM : 22.726833 GB ] [ VIRT MEM : 42.618336 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 56577.913204 s ] [ CPU TIME: 3888675.159585 s ] <<<<< ..
* Number of selectors 10483487
* Number of comb teeth 100
* pt2_n_tasks_max 870
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8835358993592032
Summary at N_det = 10485760
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.43045672
# PT2 -0.09707225 0.00019488
# rPT2 -0.09588894 0.00019251
#
# E+PT2 -263.52752897 0.00019488
# E+rPT2 -263.52634566 0.00019251
# ============ =============================
N_det = 10485760
N_states = 1
* State 1
< S^2 > = 2.853729347081338E-003
E = -263.430456718915
Variance = 0.781547934341082
PT norm = 0.111087616239235
PT2 = -9.707225002587287E-002
rPT2 = -9.588893658508874E-002
E+PT2 = -263.527528968941 +/- 1.948841660752166E-004
E+rPT2 = -263.526345655500 +/- 1.925085226441501E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.082044268954
Ven = -1032.08277460803
Vee = 296.464002722056
Vecp = 0.000000000000000E+000
T = 263.106270898108
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0971 -263.61676869
-0.0984 -263.60820885
-0.0999 -263.59904232
-0.1034 -263.59141033
-0.1087 -263.60212161
-0.1193 -263.60308927
-0.1361 -263.60156370
=========== ===================
* Number of unique beta determinants 2049657
* Number of unique alpha determinants 2050431
.. >>>>> [ RES MEM : 24.273064 GB ] [ VIRT MEM : 45.972958 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 60971.733932 s ] [ CPU TIME: 4186674.245256 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 20971520
* Number of threads for diagonalization 72
* Memory(Gb) 33.86991599202156
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -263.4304567196 0.002854 0.360E-03
2 -263.4335950924 0.003628 0.261E-04
3 -263.4336705078 0.003699 0.608E-05
4 -263.4336794040 0.003716 0.254E-06
5 -263.4336805427 0.003716 0.292E-07
6 -263.4336807500 0.003716 0.871E-08
7 -263.4336808068 0.003717 0.231E-08
8 -263.4336808210 0.003717 0.528E-09
9 -263.4336808243 0.003717 0.133E-09
10 -263.4336808250 0.003716 0.301E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 44.536343 GB ] [ VIRT MEM : 69.980267 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 104338.286944 s ] [ CPU TIME: 7128410.003468 s ] <<<<< ..
.. >>>>> [ RES MEM : 24.067699 GB ] [ VIRT MEM : 45.759056 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 104340.478459 s ] [ CPU TIME: 7128417.824308 s ] <<<<< ..
* Energy of state 1 -263.4336808250047
* S^2 of state 1 0.3716492668665825E-02
* Saved determinants 20971520
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 23.001629 GB ] [ VIRT MEM : 41.583736 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 104616.699796 s ] [ CPU TIME: 7131737.582945 s ] <<<<< ..
* Number of generators 20966548
.. >>>>> [ RES MEM : 23.001629 GB ] [ VIRT MEM : 41.583736 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 104616.745337 s ] [ CPU TIME: 7131740.855317 s ] <<<<< ..
* Number of selectors 20966548
* Number of comb teeth 100
* pt2_n_tasks_max 870
* PT2 Energy denominator -263.4336808250047
.. >>>>> [ RES MEM : 26.125797 GB ] [ VIRT MEM : 44.239998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 104633.393291 s ] [ CPU TIME: 7132405.855222 s ] <<<<< ..
* Number of generators 20966548
.. >>>>> [ RES MEM : 26.125797 GB ] [ VIRT MEM : 44.239998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 104633.436734 s ] [ CPU TIME: 7132405.898502 s ] <<<<< ..
* Number of selectors 20966548
* Number of comb teeth 100
* pt2_n_tasks_max 870
* Number of tasks 22126646
* Number of fragmented tasks 22029
* Number of threads for PT2 72
* Memory (Gb) 34.76286409780383
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.5280841250 0.197E-02 0.7653411062 0.0119243036 2961.6703
4 -263.5272195209 0.181E-02 0.7597172289 0.0117895773 3954.2050
5 -263.5277219234 0.147E-02 0.7629348751 0.0118651086 4582.4529
6 -263.5282978904 0.133E-02 0.7671877312 0.0119443117 4903.2071
7 -263.5284053428 0.111E-02 0.7672276805 0.0119681171 5763.2734
8 -263.5285913462 0.977E-03 0.7678683988 0.0120132398 6061.6899
9 -263.5283330330 0.103E-02 0.7643033031 0.0120012614 6670.5425
10 -263.5278451666 0.103E-02 0.7591175634 0.0119558881 6754.9190
11 -263.5278733999 0.934E-03 0.7596471838 0.0119546986 7093.5129
12 -263.5280667013 0.873E-03 0.7612163577 0.0119809155 7445.1384
13 -263.5281533807 0.742E-03 0.7615725228 0.0119982898 8009.1008
14 -263.5284392871 0.745E-03 0.7627505356 0.0120510679 8242.9469
15 -263.5286046140 0.713E-03 0.7631374622 0.0120850969 8612.0349
16 -263.5283997427 0.698E-03 0.7610571594 0.0120656611 8924.7640
18 -263.5287606398 0.636E-03 0.7639021762 0.0121127505 9252.1491
19 -263.5287204572 0.602E-03 0.7647291695 0.0120930752 9689.0887
20 -263.5285799018 0.588E-03 0.7633868601 0.0120796467 10412.3380
21 -263.5287169182 0.576E-03 0.7645410946 0.0120966515 10461.2221
22 -263.5288956804 0.578E-03 0.7663624324 0.0121153576 10580.5569
23 -263.5288182042 0.583E-03 0.7655517780 0.0121074422 10976.0521
24 -263.5288220213 0.558E-03 0.7657665599 0.0121043434 11061.4830
25 -263.5288251735 0.535E-03 0.7652806128 0.0121124186 11213.7841
26 -263.5287918561 0.515E-03 0.7651201148 0.0121051853 11350.9479
27 -263.5290143198 0.544E-03 0.7674397120 0.0121248887 11900.5609
28 -263.5290310779 0.524E-03 0.7674949288 0.0121278922 12374.6748
29 -263.5291202515 0.494E-03 0.7683648734 0.0121370517 12927.4271
30 -263.5291081884 0.477E-03 0.7686509694 0.0121298005 13337.2555
31 -263.5290524109 0.465E-03 0.7686048848 0.0121169863 13388.5120
32 -263.5290668127 0.450E-03 0.7688890661 0.0121166076 14054.1682
33 -263.5290409954 0.423E-03 0.7682126528 0.0121201936 14136.1052
34 -263.5288804895 0.441E-03 0.7669780252 0.0120997680 14604.9989
35 -263.5289147926 0.430E-03 0.7671690962 0.0121052671 15085.7018
36 -263.5287931764 0.468E-03 0.7663500841 0.0120866448 15181.9519
38 -263.5288669543 0.446E-03 0.7670524331 0.0120947024 15204.2699
39 -263.5289441803 0.441E-03 0.7675515579 0.0121060640 15610.8039
41 -263.5289259254 0.430E-03 0.7674843268 0.0121011377 15931.1596
42 -263.5288475479 0.427E-03 0.7666241078 0.0120943634 16728.8982
43 -263.5287896912 0.421E-03 0.7660960151 0.0120875525 17066.6079
46 -263.5287475882 0.406E-03 0.7657783453 0.0120812485 17419.3540
47 -263.5287775794 0.399E-03 0.7658508182 0.0120873997 17510.2990
48 -263.5286842783 0.410E-03 0.7648326154 0.0120798775 18028.7430
50 -263.5287473104 0.396E-03 0.7657163738 0.0120823633 18041.9270
51 -263.5288495260 0.394E-03 0.7663081454 0.0120991390 18171.9439
52 -263.5288328402 0.387E-03 0.7662846710 0.0120952197 18694.5869
54 -263.5287582224 0.387E-03 0.7656510883 0.0120860966 18989.1299
56 -263.5286391628 0.383E-03 0.7646806044 0.0120717370 19336.1810
59 -263.5286085327 0.337E-03 0.7644810308 0.0120667729 19452.5029
60 -263.5286426296 0.333E-03 0.7646773704 0.0120719127 19639.0850
62 -263.5286451329 0.337E-03 0.7646441268 0.0120728949 19722.0159
63 -263.5286654661 0.332E-03 0.7646049694 0.0120780038 19979.5916
64 -263.5286310136 0.329E-03 0.7644598270 0.0120718798 20317.3162
65 -263.5285628816 0.331E-03 0.7639938222 0.0120621027 20488.4559
67 -263.5286708123 0.303E-03 0.7645631636 0.0120799997 20505.6040
69 -263.5287035757 0.296E-03 0.7649406822 0.0120827269 20563.3630
70 -263.5287559814 0.296E-03 0.7653641110 0.0120891766 20938.1161
72 -263.5287810859 0.290E-03 0.7655726456 0.0120929481 21351.0611
75 -263.5287870036 0.282E-03 0.7655864410 0.0120941031 21600.5360
76 -263.5287792487 0.279E-03 0.7655534615 0.0120929484 21821.6871
78 -263.5287588689 0.275E-03 0.7652485433 0.0120918425 21888.5001
79 -263.5287769861 0.272E-03 0.7654026336 0.0120944251 22150.1960
80 -263.5287716426 0.268E-03 0.7653798985 0.0120932540 22236.4401
81 -263.5287233505 0.269E-03 0.7650108354 0.0120868984 22487.4789
83 -263.5287762120 0.255E-03 0.7655047117 0.0120928822 22577.0749
84 -263.5287856994 0.252E-03 0.7654067049 0.0120964240 22647.8170
85 -263.5287929931 0.249E-03 0.7655721305 0.0120960203 22966.8440
87 -263.5287620448 0.245E-03 0.7653770521 0.0120912762 23384.7709
90 -263.5287769549 0.241E-03 0.7658005697 0.0120891390 23637.0987
92 -263.5286644210 0.227E-03 0.7648163868 0.0120760403 23681.0400
93 -263.5286554683 0.225E-03 0.7646408258 0.0120763234 23789.5510
94 -263.5286739675 0.223E-03 0.7648334459 0.0120778310 24253.0529
95 -263.5286993264 0.222E-03 0.7651386264 0.0120795020 24391.0680
98 -263.5286855428 0.220E-03 0.7649422538 0.0120787977 24617.8520
101 -263.5286917672 0.210E-03 0.7650710158 0.0120779394 24785.4929
103 -263.5287087738 0.211E-03 0.7652477585 0.0120795443 24839.9731
104 -263.5286914757 0.210E-03 0.7651206809 0.0120771023 25015.5768
105 -263.5286981676 0.208E-03 0.7650944521 0.0120789608 25178.5995
106 -263.5287203570 0.207E-03 0.7652875169 0.0120816734 25486.7569
108 -263.5287126824 0.199E-03 0.7653102048 0.0120792328 25496.2748
110 -263.5287084637 0.197E-03 0.7652276012 0.0120796688 25569.8800
111 -263.5287300360 0.196E-03 0.7654989807 0.0120811336 25681.5089
112 -263.5287195352 0.195E-03 0.7653660454 0.0120803314 25940.4969
114 -263.5287152014 0.191E-03 0.7653085112 0.0120799347 26036.4010
115 -263.5287403006 0.191E-03 0.7654911008 0.0120833302 26329.0499
117 -263.5288077284 0.194E-03 0.7661717734 0.0120903122 26420.4560
120 -263.5287738770 0.191E-03 0.7658413501 0.0120865759 26563.9780
121 -263.5287897672 0.190E-03 0.7659512842 0.0120888264 26615.2562
122 -263.5287655288 0.190E-03 0.7657345462 0.0120859438 26708.7400
123 -263.5287679703 0.189E-03 0.7657467780 0.0120862349 26873.1049
124 -263.5287369979 0.190E-03 0.7654895627 0.0120824094 26965.3426
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 29.944103 GB ] [ VIRT MEM : 47.789742 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 131681.867803 s ] [ CPU TIME: 9061667.539661 s ] <<<<< ..
* Number of generators 20966548
.. >>>>> [ RES MEM : 29.944103 GB ] [ VIRT MEM : 47.789742 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 131681.911312 s ] [ CPU TIME: 9061667.583008 s ] <<<<< ..
* Number of selectors 20966548
* Number of comb teeth 100
* pt2_n_tasks_max 870
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8860994758035715
Summary at N_det = 20971520
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.43368083
# PT2 -0.09505617 0.00018970
# rPT2 -0.09392138 0.00018744
#
# E+PT2 -263.52873700 0.00018970
# E+rPT2 -263.52760220 0.00018744
# ============ =============================
N_det = 20971520
N_states = 1
* State 1
< S^2 > = 3.716492668665825E-003
E = -263.433680825005
Variance = 0.765489562712641
PT norm = 0.109920013428349
PT2 = -9.505617286246561E-002
rPT2 = -9.392137634653522E-002
E+PT2 = -263.528736997867 +/- 1.897049725617014E-004
E+rPT2 = -263.527602201351 +/- 1.874402428189085E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.082044268954
Ven = -1032.08424825325
Vee = 296.456184206890
Vecp = 0.000000000000000E+000
T = 263.112338952399
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0959 -263.58758335
-0.0971 -263.59735318
-0.0984 -263.59980998
-0.0999 -263.59730526
-0.1034 -263.59258879
-0.1087 -263.60088456
-0.1193 -263.60241283
=========== ===================
* Number of unique beta determinants 3356865
* Number of unique alpha determinants 3358355
.. >>>>> [ RES MEM : 33.080818 GB ] [ VIRT MEM : 53.344631 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 148240.782475 s ] [ CPU TIME: ************** s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 41943040
* Number of threads for diagonalization 72
* Memory(Gb) 65.54622648656368
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -263.4336808255 0.003716 0.607E-03
2 -263.4389397454 0.004865 0.639E-04
3 -263.4390894870 0.004995 0.126E-04
4 -263.4391107098 0.005037 0.605E-06
5 -263.4391136043 0.005038 0.898E-07
6 -263.4391142104 0.005038 0.253E-07
7 -263.4391143715 0.005038 0.651E-08
8 -263.4391144130 0.005038 0.168E-08
9 -263.4391144233 0.005038 0.430E-09
10 -263.4391144258 0.005038 0.976E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 73.644718 GB ] [ VIRT MEM : 101.401844 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 311795.633323 s ] [ CPU TIME: ************** s ] <<<<< ..
.. >>>>> [ RES MEM : 32.707222 GB ] [ VIRT MEM : 52.961884 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 311799.587871 s ] [ CPU TIME: ************** s ] <<<<< ..
* Energy of state 1 -263.4391144257710
* S^2 of state 1 0.5038138648793020E-02
* Saved determinants 41943040
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 30.682209 GB ] [ VIRT MEM : 45.885063 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 312360.012105 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41931914
.. >>>>> [ RES MEM : 30.682209 GB ] [ VIRT MEM : 45.885063 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 312360.105900 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41931914
* Number of comb teeth 100
* pt2_n_tasks_max 870
* PT2 Energy denominator -263.4391144257710
.. >>>>> [ RES MEM : 37.249660 GB ] [ VIRT MEM : 51.514305 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 312394.838240 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41931914
.. >>>>> [ RES MEM : 37.249660 GB ] [ VIRT MEM : 51.514305 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 312394.928707 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41931914
* Number of comb teeth 100
* pt2_n_tasks_max 870
* Number of tasks 43109207
* Number of fragmented tasks 22553
* Number of threads for PT2 72
* Memory (Gb) 36.89316617988050
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.5298422826 0.114E-02 0.7321668278 0.0115275759 5196.3249
4 -263.5301431963 0.907E-03 0.7369992782 0.0115229234 6423.8508
5 -263.5292906123 0.109E-02 0.7296964289 0.0114107494 7534.1612
6 -263.5298768501 0.110E-02 0.7362583661 0.0114623024 8623.9606
7 -263.5304178919 0.110E-02 0.7425616285 0.0115052062 9663.4881
8 -263.5303302444 0.947E-03 0.7408567550 0.0115077644 10737.2308
9 -263.5305062447 0.803E-03 0.7424601316 0.0115283411 11725.0012
10 -263.5308375404 0.825E-03 0.7467982382 0.0115506449 12002.4147
11 -263.5307959382 0.745E-03 0.7469273836 0.0115418493 12329.2230
12 -263.5307675988 0.679E-03 0.7453517549 0.0115565456 13256.0997
13 -263.5311367520 0.731E-03 0.7486121323 0.0116021108 13786.6734
14 -263.5311604781 0.676E-03 0.7484348217 0.0116090188 14525.3408
15 -263.5311298147 0.629E-03 0.7479641522 0.0116075069 15329.7280
16 -263.5310426960 0.594E-03 0.7469902729 0.0115978615 15603.1521
17 -263.5310625955 0.563E-03 0.7463703683 0.0116107986 15641.3778
18 -263.5310791681 0.530E-03 0.7468714307 0.0116073123 16361.9438
19 -263.5309212095 0.526E-03 0.7452535290 0.0115912218 17225.2427
20 -263.5309903447 0.507E-03 0.7454380086 0.0116052996 18145.2178
21 -263.5312398575 0.544E-03 0.7482964410 0.0116257471 18699.4459
22 -263.5311866589 0.521E-03 0.7473572261 0.0116260439 18756.9434
23 -263.5310763504 0.510E-03 0.7463207287 0.0116136286 19151.9020
24 -263.5312908423 0.534E-03 0.7478181449 0.0116431363 19718.5276
25 -263.5311726101 0.526E-03 0.7469952169 0.0116261302 19982.3993
26 -263.5310923197 0.508E-03 0.7467789356 0.0116086270 20310.9440
27 -263.5311062004 0.488E-03 0.7469519636 0.0116094158 21179.1357
28 -263.5312369304 0.489E-03 0.7478375799 0.0116278466 21992.4748
29 -263.5312775279 0.473E-03 0.7482660309 0.0116314176 22706.4894
30 -263.5313479900 0.462E-03 0.7487936295 0.0116405721 23571.0625
31 -263.5312718402 0.458E-03 0.7477796320 0.0116377867 23753.9418
32 -263.5313702609 0.455E-03 0.7486156950 0.0116494149 24467.1798
33 -263.5314301497 0.445E-03 0.7490018720 0.0116580314 24756.1722
34 -263.5314739152 0.450E-03 0.7491862364 0.0116674248 25589.9747
35 -263.5316691300 0.479E-03 0.7511675005 0.0116869563 26230.5736
36 -263.5316777396 0.465E-03 0.7510606614 0.0116903239 26445.0568
37 -263.5316129244 0.457E-03 0.7502879845 0.0116854349 26728.1788
38 -263.5315522613 0.449E-03 0.7495916862 0.0116801813 26867.5866
39 -263.5316703577 0.428E-03 0.7507155130 0.0116933071 27195.5538
40 -263.5317351908 0.422E-03 0.7512637472 0.0117017049 27456.0316
41 -263.5317501175 0.412E-03 0.7513279387 0.0117046194 28138.6759
42 -263.5317166180 0.403E-03 0.7510921925 0.0116997094 28727.2741
43 -263.5316152989 0.383E-03 0.7505014350 0.0116828091 29420.6419
44 -263.5316948910 0.383E-03 0.7509824541 0.0116951652 29854.8163
46 -263.5316651399 0.379E-03 0.7508459834 0.0116910782 30295.6929
47 -263.5315831105 0.379E-03 0.7501314014 0.0116810780 30608.8863
48 -263.5317922048 0.427E-03 0.7517494437 0.0117088094 30939.6588
49 -263.5317565184 0.408E-03 0.7513243175 0.0117057119 31230.6798
50 -263.5318615179 0.413E-03 0.7523763832 0.0117169064 31589.0619
51 -263.5319747597 0.421E-03 0.7536517021 0.0117263424 31853.3697
52 -263.5319352411 0.436E-03 0.7534664810 0.0117196306 32234.6634
53 -263.5318885857 0.431E-03 0.7530849748 0.0117136025 32447.0767
54 -263.5319424129 0.426E-03 0.7535486848 0.0117200784 32836.9409
55 -263.5319540236 0.418E-03 0.7535851704 0.0117223457 33054.6792
56 -263.5318963660 0.415E-03 0.7530683928 0.0117152254 33497.1540
58 -263.5319318238 0.402E-03 0.7530612243 0.0117236045 33648.9041
59 -263.5318897923 0.397E-03 0.7527580325 0.0117181027 33912.3798
60 -263.5319012814 0.391E-03 0.7528985409 0.0117189050 33963.2435
61 -263.5319558480 0.388E-03 0.7532423294 0.0117272096 34295.0153
62 -263.5320005938 0.384E-03 0.7534877596 0.0117342564 34608.6808
Update files
2020-12-05 15:36:29 +01:00
63 -263.5320587629 0.366E-03 0.7540266803 0.0117403987 35008.8302
64 -263.5320462284 0.360E-03 0.7538487837 0.0117397223 35426.5468
67 -263.5319658616 0.348E-03 0.7530409808 0.0117315130 35511.2110
68 -263.5318967167 0.350E-03 0.7523630219 0.0117242580 35832.7420
69 -263.5318844021 0.345E-03 0.7522345612 0.0117229214 36065.5539
70 -263.5318660460 0.341E-03 0.7520088630 0.0117214646 36475.6525
71 -263.5318418318 0.337E-03 0.7518770441 0.0117173526 36493.1920
72 -263.5319221231 0.328E-03 0.7524405945 0.0117290077 37098.7168
74 -263.5319443948 0.325E-03 0.7526420470 0.0117320858 37176.2258
75 -263.5319993168 0.325E-03 0.7531276140 0.0117386848 37393.2169
76 -263.5320046641 0.321E-03 0.7530891669 0.0117405093 37572.9878
77 -263.5319633442 0.319E-03 0.7528215317 0.0117347770 37998.9905
78 -263.5319646163 0.315E-03 0.7528853036 0.0117341488 38269.6422
79 -263.5319751389 0.311E-03 0.7528705824 0.0117366625 38593.3042
80 -263.5319803020 0.299E-03 0.7528118771 0.0117386862 38793.7388
81 -263.5319758127 0.296E-03 0.7527230160 0.0117388084 39066.7930
82 -263.5319876551 0.292E-03 0.7528739831 0.0117393934 39135.4283
83 -263.5319741958 0.289E-03 0.7526093174 0.0117395825 39433.2972
84 -263.5319767167 0.285E-03 0.7527122242 0.0117386999 39599.2628
85 -263.5319923997 0.283E-03 0.7528488819 0.0117405583 39755.0485
86 -263.5319929300 0.279E-03 0.7527825024 0.0117416962 40111.2271
87 -263.5319733644 0.277E-03 0.7526156515 0.0117392772 40381.0079
88 -263.5320194640 0.276E-03 0.7530016214 0.0117455997 40614.4269
90 -263.5320255018 0.270E-03 0.7529947687 0.0117471658 41035.6028
91 -263.5320309945 0.267E-03 0.7531908735 0.0117462331 41188.8508
92 -263.5320067797 0.265E-03 0.7529758808 0.0117432279 41355.9813
93 -263.5320299947 0.263E-03 0.7532079287 0.0117454934 41573.3796
94 -263.5320443926 0.261E-03 0.7533663715 0.0117466700 42025.0457
96 -263.5320733917 0.259E-03 0.7536062092 0.0117500505 42091.4772
97 -263.5320299990 0.250E-03 0.7531711859 0.0117456833 42467.1106
98 -263.5320912240 0.255E-03 0.7539231653 0.0117504032 42780.9198
100 -263.5320622179 0.255E-03 0.7536451146 0.0117470359 42858.0646
101 -263.5320764217 0.252E-03 0.7537800021 0.0117487839 43242.5719
103 -263.5320566966 0.248E-03 0.7536774799 0.0117458980 43282.2107
104 -263.5320535317 0.246E-03 0.7536709146 0.0117452498 43576.3417
105 -263.5320307701 0.244E-03 0.7534020503 0.0117434045 43874.7341
106 -263.5320155954 0.242E-03 0.7532658718 0.0117415630 44121.5168
108 -263.5320617574 0.253E-03 0.7538151666 0.0117450402 44445.5698
110 -263.5320551634 0.250E-03 0.7537101383 0.0117451855 44569.6528
111 -263.5320423437 0.248E-03 0.7535622221 0.0117442697 44768.4682
112 -263.5320425050 0.246E-03 0.7535850129 0.0117438912 45284.6098
114 -263.5320343917 0.242E-03 0.7534862430 0.0117432161 45450.8842
115 -263.5320219187 0.240E-03 0.7533218762 0.0117426950 45599.2018
116 -263.5320351266 0.239E-03 0.7533670107 0.0117451707 45850.7139
117 -263.5320272548 0.237E-03 0.7533223352 0.0117439334 45944.8367
118 -263.5320997889 0.236E-03 0.7539587188 0.0117523856 45951.8348
119 -263.5320896126 0.234E-03 0.7538955206 0.0117508775 46016.8824
120 -263.5320724433 0.233E-03 0.7537277622 0.0117489594 46291.1205
121 -263.5320800967 0.231E-03 0.7537488737 0.0117505272 46327.7868
122 -263.5320535234 0.231E-03 0.7534729447 0.0117481397 46553.3041
123 -263.5320770263 0.230E-03 0.7537108740 0.0117504439 46744.9298
124 -263.5320509316 0.230E-03 0.7534910033 0.0117472498 47014.1093
125 -263.5320370108 0.228E-03 0.7533323479 0.0117460017 47282.2138
126 -263.5320433053 0.227E-03 0.7533807202 0.0117468817 47487.1566
127 -263.5320334863 0.225E-03 0.7532759214 0.0117458672 47553.3578
128 -263.5320145286 0.224E-03 0.7531080629 0.0117436654 47783.3932
129 -263.5319807432 0.213E-03 0.7529517515 0.0117379265 47876.6728
131 -263.5319862228 0.211E-03 0.7530146186 0.0117386066 48077.5903
132 -263.5319944023 0.210E-03 0.7530422236 0.0117400344 48194.1690
133 -263.5319737421 0.209E-03 0.7528906000 0.0117371616 48236.9761
134 -263.5319514541 0.209E-03 0.7526574853 0.0117350576 48494.4798
135 -263.5319354684 0.208E-03 0.7525090986 0.0117331450 48541.5578
136 -263.5319510369 0.207E-03 0.7526711376 0.0117345270 48706.1063
137 -263.5319269193 0.207E-03 0.7524652813 0.0117315197 48977.9711
138 -263.5319323629 0.206E-03 0.7525149071 0.0117320621 49155.7471
139 -263.5319482872 0.205E-03 0.7526405228 0.0117341083 49300.1528
141 -263.5319446823 0.204E-03 0.7525691269 0.0117338676 49478.1455
142 -263.5319531095 0.212E-03 0.7525531432 0.0117361942 49622.0410
143 -263.5319473298 0.210E-03 0.7525469265 0.0117351342 49868.5847
144 -263.5319347495 0.209E-03 0.7524289575 0.0117337154 50027.1982
146 -263.5319422447 0.207E-03 0.7525556534 0.0117338037 50248.5518
147 -263.5319311396 0.206E-03 0.7524706836 0.0117324108 50491.1636
148 -263.5319300868 0.205E-03 0.7524759336 0.0117321356 50585.3078
149 -263.5319297317 0.203E-03 0.7524512706 0.0117324078 50906.6319
151 -263.5318891483 0.193E-03 0.7521379911 0.0117270450 51048.9908
152 -263.5318706431 0.193E-03 0.7519638177 0.0117252158 51244.0196
153 -263.5318688795 0.192E-03 0.7519325887 0.0117251683 51496.4857
154 -263.5318652137 0.191E-03 0.7518913017 0.0117249536 51647.6078
155 -263.5318492171 0.190E-03 0.7517827412 0.0117226900 51902.0750
156 -263.5318421323 0.189E-03 0.7517424617 0.0117214052 51996.2950
157 -263.5318266630 0.188E-03 0.7516287884 0.0117192878 52191.5879
158 -263.5318311968 0.187E-03 0.7516128283 0.0117205127 52319.2962
159 -263.5317837508 0.184E-03 0.7510154431 0.0117175192 52439.3758
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 36.511463 GB ] [ VIRT MEM : 50.389488 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 365106.327300 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41931914
.. >>>>> [ RES MEM : 36.511463 GB ] [ VIRT MEM : 50.389488 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 365106.414638 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41931914
* Number of comb teeth 100
* pt2_n_tasks_max 870
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8893365966873890
Summary at N_det = 41943040
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.43911443
# PT2 -0.09266933 0.00018358
# rPT2 -0.09159605 0.00018145
#
# E+PT2 -263.53178375 0.00018358
# E+rPT2 -263.53071047 0.00018145
# ============ =============================
N_det = 41943040
N_states = 1
* State 1
< S^2 > = 5.038138648793020E-003
E = -263.439114425771
Variance = 0.751015443142407
PT norm = 0.108247490512892
PT2 = -9.266932505702061E-002
rPT2 = -9.159604662187053E-002
E+PT2 = -263.531783750828 +/- 1.835783412558893E-004
E+rPT2 = -263.530710472393 +/- 1.814521719467966E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.082044268954
Ven = -1032.08738277255
Vee = 296.443532189369
Vecp = 0.000000000000000E+000
T = 263.122691888459
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0939 -263.65314702
-0.0959 -263.62449433
-0.0971 -263.61964299
-0.0984 -263.61564857
-0.0999 -263.61029913
-0.1034 -263.60220646
-0.1087 -263.60468351
=========== ===================
* Number of unique beta determinants 4983878
* Number of unique alpha determinants 4961110
.. >>>>> [ RES MEM : 49.674648 GB ] [ VIRT MEM : 64.959000 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 432524.045871 s ] [ CPU TIME: ************** s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 83886080
* Number of threads for diagonalization 72
* Memory(Gb) 125.9732737205923
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
Update outputs
2020-12-09 09:57:38 +01:00
1 -263.4391144260 0.005038 0.111E-02
2 -263.4488275407 0.006861 0.189E-03
3 -263.4491576244 0.007125 0.257E-04
4 -263.4492127027 0.007236 0.136E-05
5 -263.4492200892 0.007245 0.259E-06
Update outpus
2020-12-10 11:28:58 +01:00
6 -263.4492218088 0.007246 0.754E-07
Update outputs
2020-12-15 10:03:39 +01:00
7 -263.4492222994 0.007248 0.205E-07
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