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

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2020-12-05 15:36:29 +01:00
Date: 05/12/2020 15:29:50
===============
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 : pyrimidine.localized
Task server running : tcp://172.28.0.44:41279
* mo_num 104
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.010899 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.043923 s ] [ CPU TIME: 2.891921 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.010899 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.064804 s ] [ CPU TIME: 4.234059 s ] <<<<< ..
* N_int 2
MO map initialized: 14908530
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.011105 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.068202 s ] [ CPU TIME: 4.454861 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011105 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.069859 s ] [ CPU TIME: 4.563031 s ] <<<<< ..
AO map initialized : 18638565
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.011433 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.094419 s ] [ CPU TIME: 6.156570 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011475 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.112192 s ] [ CPU TIME: 7.322601 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.011505 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.138412 s ] [ CPU TIME: 9.058979 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.011559 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.142834 s ] [ CPU TIME: 9.318307 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.011726 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.147401 s ] [ CPU TIME: 9.627482 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.011726 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.148789 s ] [ CPU TIME: 9.723444 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.013203 GB ] [ VIRT MEM : 5.014397 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.236080 s ] [ CPU TIME: 14.456641 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.013340 GB ] [ VIRT MEM : 5.014397 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.241894 s ] [ CPU TIME: 14.838831 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.013363 GB ] [ VIRT MEM : 5.014397 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.258542 s ] [ CPU TIME: 15.937604 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.013374 GB ] [ VIRT MEM : 5.014397 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.261576 s ] [ CPU TIME: 16.141611 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 0.000000 1.278060
C 6.000000 0.000000 0.000000 -1.378035
C 6.000000 0.000000 1.181508 -0.650197
C 6.000000 0.000000 -1.181508 -0.650197
N 7.000000 0.000000 1.197074 0.685918
N 7.000000 0.000000 -1.197074 0.685918
H 1.000000 0.000000 0.000000 2.358968
H 1.000000 0.000000 0.000000 -2.456022
H 1.000000 0.000000 2.143958 -1.144884
H 1.000000 0.000000 -2.143958 -1.144884
================ ============ ============ ============ ============
Sorting the map
AO integrals provided:
Size of AO map : 112.042655944824 MB
Number of AO integrals : 9707418
cpu time : 364.898456000000 s
wall time : 5.82659101486206 s ( x 62.6264062586927 )
AO -> MO integrals transformation
---------------------------------
Read mo_coef
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.129025 GB ] [ VIRT MEM : 5.191414 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.262241 s ] [ CPU TIME: 375.103307 s ] <<<<< ..
Buffers : 39.22267 MB / core
29.09091 % in 4.61860680580139 s 171.799369812012 MB
Molecular integrals provided:
Size of MO map 173.149753570557 MB
Number of MO integrals: 9030692
cpu time : 388.928204000000 s
wall time : 6.83305907249451 s ( x 56.9186070065711 )
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.841545 GB ] [ VIRT MEM : 5.967510 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.811566 s ] [ CPU TIME: 763.750034 s ] <<<<< ..
* mo_label Natural
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.841545 GB ] [ VIRT MEM : 5.967510 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.845252 s ] [ CPU TIME: 766.068966 s ] <<<<< ..
* Number of determinants 1
* Dimension of the psi arrays 83886080
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.466644 GB ] [ VIRT MEM : 6.593002 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.325320 s ] [ CPU TIME: 777.355814 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.466644 GB ] [ VIRT MEM : 6.593002 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.325946 s ] [ CPU TIME: 777.356280 s ] <<<<< ..
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 3.966469 GB ] [ VIRT MEM : 9.093494 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.676311 s ] [ CPU TIME: 780.697991 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.966747 GB ] [ VIRT MEM : 9.093494 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.774126 s ] [ CPU TIME: 786.305354 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 3.966747 GB ] [ VIRT MEM : 9.093494 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.774899 s ] [ CPU TIME: 786.359487 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 3.966972 GB ] [ VIRT MEM : 11.593987 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.776183 s ] [ CPU TIME: 786.442815 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 3.975922 GB ] [ VIRT MEM : 11.605728 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.778630 s ] [ CPU TIME: 786.610294 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 3.975922 GB ] [ VIRT MEM : 11.605728 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.779397 s ] [ CPU TIME: 786.663758 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 3.975922 GB ] [ VIRT MEM : 11.605728 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.780997 s ] [ CPU TIME: 786.774275 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 3.975922 GB ] [ VIRT MEM : 11.605728 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.781802 s ] [ CPU TIME: 786.830147 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 4.978584 GB ] [ VIRT MEM : 13.498314 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.440130 s ] [ CPU TIME: 825.675637 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 4.978584 GB ] [ VIRT MEM : 13.498314 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.460696 s ] [ CPU TIME: 826.202160 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 4.981483 GB ] [ VIRT MEM : 13.564533 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.491726 s ] [ CPU TIME: 828.243256 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 4.981483 GB ] [ VIRT MEM : 13.564533 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.492887 s ] [ CPU TIME: 828.323613 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 4.982178 GB ] [ VIRT MEM : 13.564533 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.513615 s ] [ CPU TIME: 828.674606 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 4.982178 GB ] [ VIRT MEM : 13.564533 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.515683 s ] [ CPU TIME: 828.821463 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 4.982349 GB ] [ VIRT MEM : 13.564533 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.521470 s ] [ CPU TIME: 829.235543 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 4.982349 GB ] [ VIRT MEM : 13.564533 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.522249 s ] [ CPU TIME: 829.291015 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.982349 GB ] [ VIRT MEM : 13.564533 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.534729 s ] [ CPU TIME: 830.175205 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 4.982349 GB ] [ VIRT MEM : 13.564533 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.535550 s ] [ CPU TIME: 830.233851 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.982349 GB ] [ VIRT MEM : 13.564533 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.535905 s ] [ CPU TIME: 830.259744 s ] <<<<< ..
* Nuclear repulsion energy 209.2515402687162
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 4.982349 GB ] [ VIRT MEM : 13.564533 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.541198 s ] [ CPU TIME: 830.634650 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 9.669796 GB ] [ VIRT MEM : 18.254494 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.542807 s ] [ CPU TIME: 846.861993 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 9.669796 GB ] [ VIRT MEM : 18.254494 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.543453 s ] [ CPU TIME: 846.862475 s ] <<<<< ..
* Target maximum memory (GB) 2000
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 9.669796 GB ] [ VIRT MEM : 18.254494 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.562287 s ] [ CPU TIME: 846.863424 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 9.670277 GB ] [ VIRT MEM : 18.254494 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.583691 s ] [ CPU TIME: 846.905752 s ] <<<<< ..
* Energy of state 1 -262.7118801506123
* 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 : 9.671413 GB ] [ VIRT MEM : 23.256718 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.179002 s ] [ CPU TIME: 868.636275 s ] <<<<< ..
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 9.671413 GB ] [ VIRT MEM : 23.256718 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.179860 s ] [ CPU TIME: 868.697759 s ] <<<<< ..
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 9.672066 GB ] [ VIRT MEM : 26.382702 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.181076 s ] [ CPU TIME: 868.777681 s ] <<<<< ..
.. >>>>> [ RES MEM : 9.672066 GB ] [ VIRT MEM : 26.382702 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.181457 s ] [ CPU TIME: 868.805801 s ] <<<<< ..
* Number of generators 1
.. >>>>> [ RES MEM : 9.672066 GB ] [ VIRT MEM : 26.382702 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.181836 s ] [ CPU TIME: 868.833176 s ] <<<<< ..
* Number of selectors 1
* Number of comb teeth 1
* Number of core MOs 6
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.7118801506123
* 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 : 9.674110 GB ] [ VIRT MEM : 33.260258 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31.355885 s ] [ CPU TIME: 887.456399 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 9.673508 GB ] [ VIRT MEM : 33.260258 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.052201 s ] [ CPU TIME: 900.172864 s ] <<<<< ..
.. >>>>> [ RES MEM : 9.673508 GB ] [ VIRT MEM : 33.260258 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.017458 s ] [ CPU TIME: 931.582388 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 : 9.673542 GB ] [ VIRT MEM : 33.260265 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.116198 s ] [ CPU TIME: 935.100432 s ] <<<<< ..
* Number of selectors 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio -0.2900873200171033E-02
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.71188015
# PT2 -0.73807248 0.00000000
# rPT2 -0.61284613 0.00000000
#
# E+PT2 -263.44995263 0.00000000
# E+rPT2 -263.32472628 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -262.711880150612
Variance = 2.76741114332941
PT norm = 0.452035073068293
PT2 = -0.738072481873290
rPT2 = -0.612846133689640
E+PT2 = -263.449952632486 +/- 0.000000000000000E+000
E+rPT2 = -263.324726284302 +/- 0.000000000000000E+000
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 9.673542 GB ] [ VIRT MEM : 33.260265 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.117974 s ] [ CPU TIME: 935.227759 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 = 209.251540268716
Ven = -1032.28283315434
Vee = 297.733625333893
Vecp = 0.000000000000000E+000
T = 262.585787401120
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 9.673580 GB ] [ VIRT MEM : 33.260265 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.182772 s ] [ CPU TIME: 939.809482 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 9.673580 GB ] [ VIRT MEM : 33.260265 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.187083 s ] [ CPU TIME: 940.105811 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 9.673580 GB ] [ VIRT MEM : 33.260265 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.207807 s ] [ CPU TIME: 941.544796 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 9.673820 GB ] [ VIRT MEM : 33.260265 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40.256949 s ] [ CPU TIME: 990.558044 s ] <<<<< ..
* Energy of state 1 -262.7432887186581
* 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 : 9.673996 GB ] [ VIRT MEM : 33.260265 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 41.896544 s ] [ CPU TIME: 1011.054277 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 9.673996 GB ] [ VIRT MEM : 33.260265 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 41.896927 s ] [ CPU TIME: 1011.082384 s ] <<<<< ..
* Number of selectors 5
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.7432887186581
.. >>>>> [ RES MEM : 13.111408 GB ] [ VIRT MEM : 36.699242 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46.569811 s ] [ CPU TIME: 1043.121293 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 13.111408 GB ] [ VIRT MEM : 36.699242 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46.570111 s ] [ CPU TIME: 1043.121541 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 -263.4408160856 0.00 2.6579940882 0.1905191579 0.4365
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.111591 GB ] [ VIRT MEM : 36.699242 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 56.562673 s ] [ CPU TIME: 1091.521039 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 13.111591 GB ] [ VIRT MEM : 36.699242 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 56.562963 s ] [ CPU TIME: 1091.521278 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 0.4814639025227370E-01
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.74328872
# PT2 -0.69752737 0.00000000
# rPT2 -0.58590184 0.00000000
#
# E+PT2 -263.44081609 0.00000000
# E+rPT2 -263.32919056 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -262.743288718658
Variance = 2.65799408821506
PT norm = 0.436485003066249
PT2 = -0.697527366934338
rPT2 = -0.585901841482090
E+PT2 = -263.440816085592 +/- 0.000000000000000E+000
E+rPT2 = -263.329190560140 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 209.251540268716
Ven = -1032.32258092925
Vee = 297.686325542076
Vecp = 0.000000000000000E+000
T = 262.641426399802
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6128 -263.42626594
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 13.111599 GB ] [ VIRT MEM : 36.699242 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 61.817622 s ] [ CPU TIME: 1143.754143 s ] <<<<< ..
* Energy of state 1 -262.7783430119798
* 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 : 13.111771 GB ] [ VIRT MEM : 36.699280 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 63.388551 s ] [ CPU TIME: 1163.551066 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 13.111771 GB ] [ VIRT MEM : 36.699280 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 63.388935 s ] [ CPU TIME: 1163.578690 s ] <<<<< ..
* Number of selectors 10
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.7783430119798
.. >>>>> [ RES MEM : 13.111771 GB ] [ VIRT MEM : 36.699280 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 66.027060 s ] [ CPU TIME: 1193.480756 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 13.111771 GB ] [ VIRT MEM : 36.699280 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 66.027346 s ] [ CPU TIME: 1193.480992 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 -263.4360549474 0.00 2.5444213302 0.1775413651 0.7631
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.111794 GB ] [ VIRT MEM : 36.699280 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 76.734314 s ] [ CPU TIME: 1244.005740 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 13.111794 GB ] [ VIRT MEM : 36.699280 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 76.734603 s ] [ CPU TIME: 1244.005978 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 0.1037971356474514
Summary at N_det = 10
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.77834301
# PT2 -0.65771194 0.00000000
# rPT2 -0.55854678 0.00000000
#
# E+PT2 -263.43605495 0.00000000
# E+rPT2 -263.33688979 0.00000000
# ============ =============================
N_det = 10
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -262.778343011980
Variance = 2.54442133018942
PT norm = 0.421356577132685
PT2 = -0.657711935406723
rPT2 = -0.558546777976495
E+PT2 = -263.436054947387 +/- 0.000000000000000E+000
E+rPT2 = -263.336889789956 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 209.251540268716
Ven = -1032.36738986695
Vee = 297.639185829442
Vecp = 0.000000000000000E+000
T = 262.698320756809
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5859 -263.49409579
-0.6128 -263.46157057
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 13.111794 GB ] [ VIRT MEM : 36.699280 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 81.952739 s ] [ CPU TIME: 1295.031690 s ] <<<<< ..
* Energy of state 1 -262.8037066847259
* 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 : 13.111904 GB ] [ VIRT MEM : 36.699322 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 83.494111 s ] [ CPU TIME: 1313.365173 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 13.111904 GB ] [ VIRT MEM : 36.699322 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 83.494497 s ] [ CPU TIME: 1313.393519 s ] <<<<< ..
* Number of selectors 20
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.8037066847259
.. >>>>> [ RES MEM : 13.111904 GB ] [ VIRT MEM : 36.699322 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 86.126606 s ] [ CPU TIME: 1343.408941 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 13.111904 GB ] [ VIRT MEM : 36.699322 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 86.126894 s ] [ CPU TIME: 1343.409177 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 -263.4321183423 0.00 2.4590268634 0.1679597446 0.4692
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.111938 GB ] [ VIRT MEM : 36.699322 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 95.573974 s ] [ CPU TIME: 1395.465025 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 13.111938 GB ] [ VIRT MEM : 36.699322 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 95.574277 s ] [ CPU TIME: 1395.465278 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 0.1433759673008100
Summary at N_det = 20
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.80370668
# PT2 -0.62841166 0.00000000
# rPT2 -0.53804222 0.00000000
#
# E+PT2 -263.43211834 0.00000000
# E+rPT2 -263.34174891 0.00000000
# ============ =============================
N_det = 20
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -262.803706684726
Variance = 2.45902686336802
PT norm = 0.409828921082056
PT2 = -0.628411657527830
rPT2 = -0.538042223165069
E+PT2 = -263.432118342254 +/- 0.000000000000000E+000
E+rPT2 = -263.341748907891 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 209.251540268716
Ven = -1032.35296631963
Vee = 297.582242164870
Vecp = 0.000000000000000E+000
T = 262.715477201317
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5585 -263.46925280
-0.5859 -263.48368370
-0.6128 -263.46681834
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 13.112148 GB ] [ VIRT MEM : 36.699322 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 101.408362 s ] [ CPU TIME: 1473.145883 s ] <<<<< ..
* Energy of state 1 -262.8338586726854
* S^2 of state 1 0.3890024389662671E-02
* Saved determinants 40
--------------------------------------------------------------------------------
* Number of unique beta determinants 33
* Number of unique alpha determinants 34
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.112267 GB ] [ VIRT MEM : 36.699383 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 103.055398 s ] [ CPU TIME: 1506.022569 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 13.112267 GB ] [ VIRT MEM : 36.699383 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 103.055789 s ] [ CPU TIME: 1506.050847 s ] <<<<< ..
* Number of selectors 40
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.8338586726854
.. >>>>> [ RES MEM : 13.112267 GB ] [ VIRT MEM : 36.699383 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 105.710178 s ] [ CPU TIME: 1542.981965 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 13.112267 GB ] [ VIRT MEM : 36.699383 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 105.710465 s ] [ CPU TIME: 1542.982199 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 -263.4312746861 0.00 2.3796627370 0.1569977302 0.5746
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.112461 GB ] [ VIRT MEM : 36.699383 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 114.728655 s ] [ CPU TIME: 1611.095267 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 13.112461 GB ] [ VIRT MEM : 36.699383 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 114.728946 s ] [ CPU TIME: 1611.095507 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 0.1888378406330046
Summary at N_det = 40
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.83385867
# PT2 -0.59741601 0.00000000
# rPT2 -0.51635020 0.00000000
#
# E+PT2 -263.43127469 0.00000000
# E+rPT2 -263.35020888 0.00000000
# ============ =============================
N_det = 40
N_states = 1
* State 1
< S^2 > = 3.890024389662671E-003
E = -262.833858672685
Variance = 2.37966273700507
PT norm = 0.396229390941564
PT2 = -0.597416013434151
rPT2 = -0.516350203476344
E+PT2 = -263.431274686120 +/- 0.000000000000000E+000
E+rPT2 = -263.350208876162 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 209.251540268716
Ven = -1032.32703644295
Vee = 297.506208069825
Vecp = 0.000000000000000E+000
T = 262.735429431724
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5380 -263.55158737
-0.5585 -263.51303941
-0.5859 -263.50204275
-0.6128 -263.48388298
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 13.113258 GB ] [ VIRT MEM : 36.711266 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 120.006565 s ] [ CPU TIME: 1676.907387 s ] <<<<< ..
* Energy of state 1 -262.8743256496125
* S^2 of state 1 0.8280620600508593E-02
* Saved determinants 80
--------------------------------------------------------------------------------
* Number of unique beta determinants 50
* Number of unique alpha determinants 50
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.113510 GB ] [ VIRT MEM : 36.711449 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 121.530796 s ] [ CPU TIME: 1702.834530 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 13.113510 GB ] [ VIRT MEM : 36.711449 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 121.531194 s ] [ CPU TIME: 1702.863262 s ] <<<<< ..
* Number of selectors 80
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.8743256496125
.. >>>>> [ RES MEM : 13.113510 GB ] [ VIRT MEM : 36.711449 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 124.180375 s ] [ CPU TIME: 1739.721681 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 13.113510 GB ] [ VIRT MEM : 36.711449 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 124.180662 s ] [ CPU TIME: 1739.721916 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
========== ================= =========== =============== =============== =================
71 -263.4213767446 0.695E-02 2.2579485147 0.1398152263 1.0115
77 -263.4317468087 0.00 2.2693446565 0.1437413840 1.0125
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.114883 GB ] [ VIRT MEM : 36.711449 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 133.946820 s ] [ CPU TIME: 1846.740623 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 13.114883 GB ] [ VIRT MEM : 36.711449 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 133.947122 s ] [ CPU TIME: 1846.740872 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 0.2479369010878448
Summary at N_det = 80
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.87432565
# PT2 -0.55742116 0.00000000
# rPT2 -0.48736643 0.00000000
#
# E+PT2 -263.43174681 0.00000000
# E+rPT2 -263.36169208 0.00000000
# ============ =============================
N_det = 80
N_states = 1
* State 1
< S^2 > = 8.280620600508593E-003
E = -262.874325649613
Variance = 2.26934465651155
PT norm = 0.379132409534273
PT2 = -0.557421159120894
rPT2 = -0.487366433477542
E+PT2 = -263.431746808733 +/- 0.000000000000000E+000
E+rPT2 = -263.361692083090 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 209.251540268716
Ven = -1032.34414084077
Vee = 297.445352283475
Vecp = 0.000000000000000E+000
T = 262.772922638966
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5164 -263.55478393
-0.5380 -263.55354104
-0.5585 -263.53390237
-0.5859 -263.52027544
-0.6128 -263.50276686
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 13.116661 GB ] [ VIRT MEM : 36.711517 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 139.975378 s ] [ CPU TIME: 1925.911311 s ] <<<<< ..
* Energy of state 1 -262.9190278239664
* S^2 of state 1 0.9794024289293607E-02
* Saved determinants 160
--------------------------------------------------------------------------------
* Number of unique beta determinants 94
* Number of unique alpha determinants 94
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.116730 GB ] [ VIRT MEM : 36.711517 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 141.884483 s ] [ CPU TIME: 1959.394982 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 13.116730 GB ] [ VIRT MEM : 36.711517 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 141.884862 s ] [ CPU TIME: 1959.422652 s ] <<<<< ..
* Number of selectors 160
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.9190278239664
.. >>>>> [ RES MEM : 13.116730 GB ] [ VIRT MEM : 36.711517 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 144.875105 s ] [ CPU TIME: 2002.551104 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 13.116730 GB ] [ VIRT MEM : 36.711517 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 144.875393 s ] [ CPU TIME: 2002.551340 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
========== ================= =========== =============== =============== =================
69 -263.4155057831 0.742E-02 2.1170014726 0.1237333627 1.0740
154 -263.4286617995 0.00 2.1288301939 0.1283995243 1.5527
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.117405 GB ] [ VIRT MEM : 36.711517 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 155.343744 s ] [ CPU TIME: 2143.949933 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 13.117405 GB ] [ VIRT MEM : 36.711517 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 155.344043 s ] [ CPU TIME: 2143.950181 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 0.3125864966328584
Summary at N_det = 160
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.91902782
# PT2 -0.50963398 0.00000000
# rPT2 -0.45164320 0.00000000
#
# E+PT2 -263.42866180 0.00000000
# E+rPT2 -263.37067103 0.00000000
# ============ =============================
N_det = 160
N_states = 1
* State 1
< S^2 > = 9.794024289293607E-003
E = -262.919027823966
Variance = 2.12883019386653
PT norm = 0.358328793620549
PT2 = -0.509633975512875
rPT2 = -0.451643203068579
E+PT2 = -263.428661799479 +/- 0.000000000000000E+000
E+rPT2 = -263.370671027035 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 209.251540268716
Ven = -1032.36769297506
Vee = 297.379544528910
Vecp = 0.000000000000000E+000
T = 262.817580353471
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4874 -263.48419041
-0.5164 -263.51306353
-0.5380 -263.52422613
-0.5585 -263.52057293
-0.5859 -263.51573687
-0.6128 -263.50529039
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 13.124680 GB ] [ VIRT MEM : 36.715588 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 160.722266 s ] [ CPU TIME: 2210.994675 s ] <<<<< ..
* Energy of state 1 -262.9692644278334
* S^2 of state 1 0.1543858972852278E-01
* Saved determinants 320
--------------------------------------------------------------------------------
* Number of unique beta determinants 144
* Number of unique alpha determinants 143
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.124870 GB ] [ VIRT MEM : 36.715588 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 162.286142 s ] [ CPU TIME: 2237.978770 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 13.124870 GB ] [ VIRT MEM : 36.715588 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 162.286533 s ] [ CPU TIME: 2238.007017 s ] <<<<< ..
* Number of selectors 320
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.9692644278334
.. >>>>> [ RES MEM : 13.124870 GB ] [ VIRT MEM : 36.715588 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 164.942195 s ] [ CPU TIME: 2274.913887 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 13.124870 GB ] [ VIRT MEM : 36.715588 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 164.942483 s ] [ CPU TIME: 2274.914123 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 -263.3368144702 0.103 1.7878306733 0.0848819409 1.0993
217 -263.4248514347 0.273E-02 1.9563701405 0.1124050491 2.1049
313 -263.4278860816 0.00 1.9719188390 0.1129672596 2.7578
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.125084 GB ] [ VIRT MEM : 36.715588 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 176.080668 s ] [ CPU TIME: 2501.915720 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 13.125084 GB ] [ VIRT MEM : 36.715588 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 176.080958 s ] [ CPU TIME: 2501.915960 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 0.3828339645730811
Summary at N_det = 320
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.96926443
# PT2 -0.45862165 0.00000000
# rPT2 -0.41207111 0.00000000
#
# E+PT2 -263.42788608 0.00000000
# E+rPT2 -263.38133554 0.00000000
# ============ =============================
N_det = 320
N_states = 1
* State 1
< S^2 > = 1.543858972852278E-002
E = -262.969264427833
Variance = 1.97191883899394
PT norm = 0.336106024340431
PT2 = -0.458621653734484
rPT2 = -0.412071109710959
E+PT2 = -263.427886081568 +/- 0.000000000000000E+000
E+rPT2 = -263.381335537544 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 209.251540268716
Ven = -1032.37872401333
Vee = 297.305148414398
Vecp = 0.000000000000000E+000
T = 262.852770902385
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4516 -263.49238695
-0.4874 -263.48879471
-0.5164 -263.50222410
-0.5380 -263.51084900
-0.5585 -263.51111674
-0.5859 -263.50988174
-0.6128 -263.50398366
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 13.137245 GB ] [ VIRT MEM : 36.852474 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 181.623927 s ] [ CPU TIME: 2580.931597 s ] <<<<< ..
* Energy of state 1 -263.0309781270045
* S^2 of state 1 0.1787023692482410E-01
* Saved determinants 640
--------------------------------------------------------------------------------
* Number of unique beta determinants 239
* Number of unique alpha determinants 238
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.137253 GB ] [ VIRT MEM : 36.852474 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 183.261311 s ] [ CPU TIME: 2614.966185 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 13.137253 GB ] [ VIRT MEM : 36.852474 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 183.261701 s ] [ CPU TIME: 2614.994612 s ] <<<<< ..
* Number of selectors 640
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -263.0309781270045
.. >>>>> [ RES MEM : 13.137253 GB ] [ VIRT MEM : 36.852474 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 185.922471 s ] [ CPU TIME: 2651.999890 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 13.137253 GB ] [ VIRT MEM : 36.852474 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 185.922766 s ] [ CPU TIME: 2652.000133 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 -263.3377929672 0.958E-01 1.4963801931 0.0703907493 1.5386
268 -263.4313770610 0.438E-02 1.7854425894 0.0956173912 2.5802
419 -263.4296124821 0.339E-02 1.7951033500 0.0947499280 3.5831
564 -263.4314447088 0.303E-02 1.8010906093 0.0952169367 4.6760
628 -263.4309019763 0.00 1.7919859798 0.0953638949 5.0079
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.136757 GB ] [ VIRT MEM : 36.848564 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 199.693038 s ] [ CPU TIME: 3039.606831 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 13.136757 GB ] [ VIRT MEM : 36.848564 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 199.693331 s ] [ CPU TIME: 3039.607085 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 0.4649923739446325
Summary at N_det = 640
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.03097813
# PT2 -0.39992385 0.00000000
# rPT2 -0.36510593 0.00000000
#
# E+PT2 -263.43090198 0.00000000
# E+rPT2 -263.39608405 0.00000000
# ============ =============================
N_det = 640
N_states = 1
* State 1
< S^2 > = 1.787023692482410E-002
E = -263.030978127004
Variance = 1.79198597982058
PT norm = 0.308810451474420
PT2 = -0.399923849293660
rPT2 = -0.365105926113830
E+PT2 = -263.430901976298 +/- 0.000000000000000E+000
E+rPT2 = -263.396084053118 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 209.251540268716
Ven = -1032.37411450886
Vee = 297.209524577259
Vecp = 0.000000000000000E+000
T = 262.882071535877
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4121 -263.51073857
-0.4516 -263.50324153
-0.4874 -263.49803766
-0.5164 -263.50334754
-0.5380 -263.50827065
-0.5585 -263.50880811
-0.5859 -263.50835712
=========== ===================
* Number of unique alpha determinants 352
* Number of unique beta determinants 352
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 13.136887 GB ] [ VIRT MEM : 36.848564 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 205.112764 s ] [ CPU TIME: 3115.720861 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 13.136887 GB ] [ VIRT MEM : 36.848564 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 205.124399 s ] [ CPU TIME: 3116.530679 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 13.136887 GB ] [ VIRT MEM : 36.848564 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 205.152382 s ] [ CPU TIME: 3118.513780 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 13.136887 GB ] [ VIRT MEM : 36.848564 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 205.161371 s ] [ CPU TIME: 3119.151010 s ] <<<<< ..
.. >>>>> [ RES MEM : 13.136887 GB ] [ VIRT MEM : 36.848564 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 205.161684 s ] [ CPU TIME: 3119.174630 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) 0.2861980348825455E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -263.0310041500 0.017932 0.159E-01
2 -263.0942637343 0.016911 0.230E-03
3 -263.0952215261 0.017114 0.115E-04
4 -263.0952723860 0.017114 0.560E-06
5 -263.0952750305 0.017127 0.549E-07
6 -263.0952752611 0.017123 0.268E-08
7 -263.0952752726 0.017120 0.135E-09
8 -263.0952752732 0.017120 0.745E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 13.138588 GB ] [ VIRT MEM : 36.882195 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 205.268401 s ] [ CPU TIME: 3126.758463 s ] <<<<< ..
.. >>>>> [ RES MEM : 13.138588 GB ] [ VIRT MEM : 36.882195 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 205.268763 s ] [ CPU TIME: 3126.785610 s ] <<<<< ..
* Energy of state 1 -263.0952752731647
* S^2 of state 1 0.1711993946761837E-01
* Saved determinants 1280
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.138603 GB ] [ VIRT MEM : 36.882195 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 206.844639 s ] [ CPU TIME: 3152.826387 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 13.138603 GB ] [ VIRT MEM : 36.882195 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 206.845047 s ] [ CPU TIME: 3152.854932 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 54
* pt2_n_tasks_max 1
* PT2 Energy denominator -263.0952752731647
.. >>>>> [ RES MEM : 13.138603 GB ] [ VIRT MEM : 36.882195 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 209.505371 s ] [ CPU TIME: 3189.780147 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 13.138603 GB ] [ VIRT MEM : 36.882195 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 209.505664 s ] [ CPU TIME: 3189.780389 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 54
* pt2_n_tasks_max 1
* Number of tasks 1280
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1970351338386536E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.4366933372 0.146E-03 1.5998167813 0.0786009180 2.4014
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.140247 GB ] [ VIRT MEM : 36.926006 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 220.950383 s ] [ CPU TIME: 3434.810104 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 13.140247 GB ] [ VIRT MEM : 36.926006 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 220.950677 s ] [ CPU TIME: 3434.810348 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 54
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.5464999853056356
Summary at N_det = 1280
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.09527527
# PT2 -0.34157818 0.00017681
# rPT2 -0.31668033 0.00016392
#
# E+PT2 -263.43685345 0.00017681
# E+rPT2 -263.41195561 0.00016392
# ============ =============================
N_det = 1280
N_states = 1
* State 1
< S^2 > = 1.711993946761837E-002
E = -263.095275273165
Variance = 1.60104258928586
PT norm = 0.280395047223440
PT2 = -0.341578180714902
rPT2 = -0.316680334966888
E+PT2 = -263.436853453880 +/- 1.768050435474356E-004
E+rPT2 = -263.411955608132 +/- 1.639176141088756E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.251540268716
Ven = -1032.38484089785
Vee = 297.123421288033
Vecp = 0.000000000000000E+000
T = 262.914604067941
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3651 -263.51574803
-0.4121 -263.51351249
-0.4516 -263.50874986
-0.4874 -263.50444074
-0.5164 -263.50649706
-0.5380 -263.50918983
-0.5585 -263.50943446
=========== ===================
* Number of unique alpha determinants 630
* Number of unique beta determinants 630
.. >>>>> [ RES MEM : 13.140358 GB ] [ VIRT MEM : 36.926006 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 226.461004 s ] [ CPU TIME: 3515.859984 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) 0.5380775779485703E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -263.0953157581 0.017158 0.167E-01
2 -263.1607900715 0.019138 0.259E-03
3 -263.1617066673 0.019339 0.333E-04
4 -263.1617632370 0.019461 0.681E-05
5 -263.1617731933 0.019400 0.507E-06
6 -263.1617746908 0.019410 0.305E-07
7 -263.1617748336 0.019411 0.208E-08
8 -263.1617748427 0.019410 0.112E-09
9 -263.1617748431 0.019410 0.566E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 13.144440 GB ] [ VIRT MEM : 37.084557 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 226.556302 s ] [ CPU TIME: 3522.649404 s ] <<<<< ..
.. >>>>> [ RES MEM : 13.144440 GB ] [ VIRT MEM : 37.084557 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 226.556663 s ] [ CPU TIME: 3522.676802 s ] <<<<< ..
* Energy of state 1 -263.1617748431249
* S^2 of state 1 0.1941010553724180E-01
* Saved determinants 2560
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.144726 GB ] [ VIRT MEM : 37.084801 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 231.200358 s ] [ CPU TIME: 3550.589703 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 13.144726 GB ] [ VIRT MEM : 37.084801 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 231.200750 s ] [ CPU TIME: 3550.618598 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 69
* pt2_n_tasks_max 1
* PT2 Energy denominator -263.1617748431249
.. >>>>> [ RES MEM : 13.144726 GB ] [ VIRT MEM : 37.084801 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 233.860054 s ] [ CPU TIME: 3587.575800 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 13.144726 GB ] [ VIRT MEM : 37.084801 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 233.860350 s ] [ CPU TIME: 3587.576044 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 69
* pt2_n_tasks_max 1
* Number of tasks 2560
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.3356690406799316E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.4486348202 0.433E-03 1.4327600625 0.0627006642 4.1628
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.151585 GB ] [ VIRT MEM : 37.084816 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 247.155402 s ] [ CPU TIME: 3957.646990 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 13.151585 GB ] [ VIRT MEM : 37.084816 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 247.155700 s ] [ CPU TIME: 3957.647237 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 69
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.6239294046557017
Summary at N_det = 2560
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.16177484
# PT2 -0.28704747 0.00027569
# rPT2 -0.27010351 0.00025942
#
# E+PT2 -263.44882231 0.00027569
# E+rPT2 -263.43187836 0.00025942
# ============ =============================
N_det = 2560
N_states = 1
* State 1
< S^2 > = 1.941010553724180E-002
E = -263.161774843125
Variance = 1.43377235661564
PT norm = 0.250462227019293
PT2 = -0.287047465682600
rPT2 = -0.270103513790977
E+PT2 = -263.448822308808 +/- 2.756940391922131E-004
E+rPT2 = -263.431878356916 +/- 2.594202618718956E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.251540268716
Ven = -1032.40643939009
Vee = 297.039506495413
Vecp = 0.000000000000000E+000
T = 262.953617782832
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3167 -263.54741231
-0.3651 -263.53275181
-0.4121 -263.52569140
-0.4516 -263.51982315
-0.4874 -263.51493883
-0.5164 -263.51470720
-0.5380 -263.51558231
=========== ===================
* Number of unique alpha determinants 1124
* Number of unique beta determinants 1125
.. >>>>> [ RES MEM : 13.151852 GB ] [ VIRT MEM : 37.084816 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 252.431877 s ] [ CPU TIME: 4022.462860 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) 0.1023816317319870E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -263.1618170662 0.019445 0.155E-01
2 -263.2252017328 0.017239 0.281E-03
3 -263.2263826250 0.017791 0.229E-04
4 -263.2264415937 0.017747 0.478E-05
5 -263.2264476126 0.017789 0.189E-06
6 -263.2264482141 0.017778 0.103E-07
7 -263.2264482623 0.017771 0.847E-09
8 -263.2264482662 0.017770 0.555E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 13.158245 GB ] [ VIRT MEM : 37.084816 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 252.513624 s ] [ CPU TIME: 4028.332639 s ] <<<<< ..
.. >>>>> [ RES MEM : 13.158245 GB ] [ VIRT MEM : 37.084816 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 252.514044 s ] [ CPU TIME: 4028.362577 s ] <<<<< ..
* Energy of state 1 -263.2264482661635
* S^2 of state 1 0.1777001928663680E-01
* Saved determinants 5120
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.158577 GB ] [ VIRT MEM : 37.085056 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 254.367384 s ] [ CPU TIME: 4071.378058 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 13.158577 GB ] [ VIRT MEM : 37.085056 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 254.367804 s ] [ CPU TIME: 4071.408826 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 85
* pt2_n_tasks_max 1
* PT2 Energy denominator -263.2264482661635
.. >>>>> [ RES MEM : 13.158829 GB ] [ VIRT MEM : 37.085056 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 257.032015 s ] [ CPU TIME: 4108.490330 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 13.158829 GB ] [ VIRT MEM : 37.085056 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 257.032327 s ] [ CPU TIME: 4108.490591 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 85
* pt2_n_tasks_max 1
* Number of tasks 5120
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.6129326820373535E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.4642986385 0.434E-03 1.2773888075 0.0489314013 7.8099
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.201241 GB ] [ VIRT MEM : 37.093021 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 277.370723 s ] [ CPU TIME: 4793.632988 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 13.201241 GB ] [ VIRT MEM : 37.093021 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 277.371038 s ] [ CPU TIME: 4793.633250 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 85
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.6935825691623035
Summary at N_det = 5120
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.22644827
# PT2 -0.23763095 0.00016564
# rPT2 -0.22654761 0.00015791
#
# E+PT2 -263.46407921 0.00016564
# E+rPT2 -263.45299587 0.00015791
# ============ =============================
N_det = 5120
N_states = 1
* State 1
< S^2 > = 1.777001928663680E-002
E = -263.226448266164
Variance = 1.27420469650841
PT norm = 0.221184970922445
PT2 = -0.237630946510306
rPT2 = -0.226547605283471
E+PT2 = -263.464079212674 +/- 1.656376595715584E-004
E+rPT2 = -263.452995871447 +/- 1.579121561049197E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.251540268716
Ven = -1032.41972903874
Vee = 296.956900959865
Vecp = 0.000000000000000E+000
T = 262.984839543997
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2701 -263.56283453
-0.3167 -263.55563539
-0.3651 -263.54450209
-0.4121 -263.53690759
-0.4516 -263.53077411
-0.4874 -263.52567938
-0.5164 -263.52415025
=========== ===================
* Number of unique alpha determinants 2016
* Number of unique beta determinants 2018
.. >>>>> [ RES MEM : 13.201862 GB ] [ VIRT MEM : 37.093021 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 283.402249 s ] [ CPU TIME: 4873.487163 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) 0.1966638490557671E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -263.2264894442 0.017783 0.146E-01
2 -263.2863340764 0.014305 0.346E-03
3 -263.2878409945 0.015228 0.243E-04
4 -263.2879523099 0.015521 0.255E-05
5 -263.2879634353 0.015609 0.297E-06
6 -263.2879644625 0.015619 0.225E-07
7 -263.2879645642 0.015616 0.251E-08
8 -263.2879645760 0.015614 0.279E-09
9 -263.2879645773 0.015613 0.355E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 13.217762 GB ] [ VIRT MEM : 37.329418 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 283.599442 s ] [ CPU TIME: 4887.634331 s ] <<<<< ..
.. >>>>> [ RES MEM : 13.214840 GB ] [ VIRT MEM : 37.324829 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 283.600259 s ] [ CPU TIME: 4887.693437 s ] <<<<< ..
* Energy of state 1 -263.2879645772751
* S^2 of state 1 0.1561335093684279E-01
* Saved determinants 10240
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.216972 GB ] [ VIRT MEM : 37.323006 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 285.855660 s ] [ CPU TIME: 4929.676312 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 13.216972 GB ] [ VIRT MEM : 37.323006 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 285.856078 s ] [ CPU TIME: 4929.706302 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 100
* pt2_n_tasks_max 2
* PT2 Energy denominator -263.2879645772751
.. >>>>> [ RES MEM : 13.212070 GB ] [ VIRT MEM : 37.318417 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 288.892740 s ] [ CPU TIME: 4973.221424 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 13.212070 GB ] [ VIRT MEM : 37.318417 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 288.893071 s ] [ CPU TIME: 4973.221700 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 100
* pt2_n_tasks_max 2
* Number of tasks 10568
* Number of fragmented tasks 328
* Number of threads for PT2 72
* Memory (Gb) 0.1167822659015656
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.4813855245 0.651E-03 1.1373099943 0.0365125997 8.0065
7 -263.4819358620 0.366E-03 1.1396468614 0.0366177787 9.5130
8 -263.4818223155 0.364E-03 1.1392710369 0.0365940502 10.9808
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.347885 GB ] [ VIRT MEM : 37.451614 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 310.323618 s ] [ CPU TIME: 5852.610465 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 13.347885 GB ] [ VIRT MEM : 37.451614 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 310.323938 s ] [ CPU TIME: 5852.610733 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 100
* pt2_n_tasks_max 2
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.7543573254646256
Summary at N_det = 10240
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.28796458
# PT2 -0.19385774 0.00036445
# rPT2 -0.18701413 0.00035158
#
# E+PT2 -263.48182232 0.00036445
# E+rPT2 -263.47497871 0.00035158
# ============ =============================
N_det = 10240
N_states = 1
* State 1
< S^2 > = 1.561335093684279E-002
E = -263.287964577275
Variance = 1.13927103690303
PT norm = 0.191295713959273
PT2 = -0.193857738189512
rPT2 = -0.187014133600324
E+PT2 = -263.481822315465 +/- 3.644488442834139E-004
E+rPT2 = -263.474978710875 +/- 3.515829983978919E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.251540268716
Ven = -1032.51874078994
Vee = 296.941346730713
Vecp = 0.000000000000000E+000
T = 263.037889213237
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2265 -263.57896911
-0.2701 -263.57136468
-0.3167 -263.56421614
-0.3651 -263.55478281
-0.4121 -263.54737070
-0.4516 -263.54129283
-0.4874 -263.53619357
=========== ===================
* Number of unique alpha determinants 3960
* Number of unique beta determinants 3960
.. >>>>> [ RES MEM : 13.349220 GB ] [ VIRT MEM : 37.447708 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 316.423203 s ] [ CPU TIME: 5935.328470 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) 0.3898367658257484E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -263.2879763443 0.015615 0.115E-01
2 -263.3380450349 0.010038 0.355E-03
3 -263.3394119902 0.010470 0.619E-04
4 -263.3395463164 0.010572 0.184E-04
5 -263.3395791129 0.010758 0.216E-05
6 -263.3395871285 0.010884 0.200E-06
7 -263.3395880401 0.010928 0.186E-07
8 -263.3395881252 0.010939 0.177E-08
9 -263.3395881335 0.010942 0.201E-09
10 -263.3395881345 0.010942 0.249E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 13.374718 GB ] [ VIRT MEM : 37.777184 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 317.000086 s ] [ CPU TIME: 5976.750676 s ] <<<<< ..
.. >>>>> [ RES MEM : 13.364750 GB ] [ VIRT MEM : 37.763313 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 317.001855 s ] [ CPU TIME: 5976.878998 s ] <<<<< ..
* Energy of state 1 -263.3395881344512
* S^2 of state 1 0.1094234914542903E-01
* Saved determinants 20480
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.368469 GB ] [ VIRT MEM : 37.763313 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 319.281682 s ] [ CPU TIME: 6025.999998 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 13.368469 GB ] [ VIRT MEM : 37.763313 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 319.282142 s ] [ CPU TIME: 6026.032834 s ] <<<<< ..
* Number of selectors 20480
* Number of comb teeth 100
* pt2_n_tasks_max 3
* PT2 Energy denominator -263.3395881344512
.. >>>>> [ RES MEM : 13.367638 GB ] [ VIRT MEM : 37.759407 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 322.295639 s ] [ CPU TIME: 6069.551993 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 13.367638 GB ] [ VIRT MEM : 37.759407 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 322.295987 s ] [ CPU TIME: 6069.552286 s ] <<<<< ..
* Number of selectors 20480
* Number of comb teeth 100
* pt2_n_tasks_max 3
* Number of tasks 21172
* Number of fragmented tasks 346
* Number of threads for PT2 72
* Memory (Gb) 0.2277225911617279
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.4977447429 0.116E-02 1.0199274362 0.0270387576 10.8829
5 -263.4976228578 0.691E-03 1.0191422679 0.0270269561 12.0086
7 -263.4974177110 0.428E-03 1.0176405368 0.0269991218 13.9478
9 -263.4975193601 0.275E-03 1.0184774683 0.0270106043 15.5875
11 -263.4974292823 0.306E-03 1.0171738858 0.0270094098 16.6035
12 -263.4975271291 0.298E-03 1.0177973513 0.0270245229 17.8820
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.567604 GB ] [ VIRT MEM : 37.931564 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 351.434315 s ] [ CPU TIME: 7504.644402 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 13.567604 GB ] [ VIRT MEM : 37.931564 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 351.434662 s ] [ CPU TIME: 7504.644697 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 0.8025532845489813
Summary at N_det = 20480
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.33958813
# PT2 -0.15815907 0.00031032
# rPT2 -0.15399461 0.00030215
#
# E+PT2 -263.49774721 0.00031032
# E+rPT2 -263.49358274 0.00030215
# ============ =============================
N_det = 20480
N_states = 1
* State 1
< S^2 > = 1.094234914542903E-002
E = -263.339588134451
Variance = 1.02019836460509
PT norm = 0.164447422105473
PT2 = -0.158159074574103
rPT2 = -0.153994605444699
E+PT2 = -263.497747209025 +/- 3.103198536566086E-004
E+rPT2 = -263.493582739896 +/- 3.021488558540842E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.251540268716
Ven = -1032.53950097241
Vee = 296.887674805878
Vecp = 0.000000000000000E+000
T = 263.060697763366
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1870 -263.58034716
-0.2265 -263.57966402
-0.2701 -263.57495765
-0.3167 -263.56929958
-0.3651 -263.56162739
-0.4121 -263.55501413
-0.4516 -263.54940887
=========== ===================
Update outputs
2020-12-09 09:57:38 +01:00
* Number of unique alpha determinants 7700
* Number of unique beta determinants 7700
.. >>>>> [ RES MEM : 13.570251 GB ] [ VIRT MEM : 37.931564 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 357.676439 s ] [ CPU TIME: 7595.986692 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) 0.7719286158680916E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -263.3395933040 0.010942 0.795E-02
2 -263.3759614097 0.007003 0.282E-03
3 -263.3769279072 0.006890 0.585E-04
4 -263.3770249933 0.006731 0.976E-05
5 -263.3770465435 0.006652 0.988E-06
6 -263.3770510158 0.006604 0.134E-06
7 -263.3770516834 0.006588 0.200E-07
8 -263.3770517799 0.006584 0.281E-08
9 -263.3770517929 0.006583 0.392E-09
10 -263.3770517947 0.006583 0.575E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 13.612385 GB ] [ VIRT MEM : 37.976433 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 359.337949 s ] [ CPU TIME: 7715.303754 s ] <<<<< ..
.. >>>>> [ RES MEM : 13.592323 GB ] [ VIRT MEM : 37.948593 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 359.341140 s ] [ CPU TIME: 7715.533195 s ] <<<<< ..
* Energy of state 1 -263.3770517947368
* S^2 of state 1 0.6582758519445888E-02
* Saved determinants 40960
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.581127 GB ] [ VIRT MEM : 37.933857 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 361.915482 s ] [ CPU TIME: 7774.106901 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 13.581127 GB ] [ VIRT MEM : 37.933857 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 361.915970 s ] [ CPU TIME: 7774.142338 s ] <<<<< ..
* Number of selectors 40960
* Number of comb teeth 100
* pt2_n_tasks_max 5
* PT2 Energy denominator -263.3770517947368
.. >>>>> [ RES MEM : 13.583839 GB ] [ VIRT MEM : 37.936310 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 364.968614 s ] [ CPU TIME: 7818.087797 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 13.583839 GB ] [ VIRT MEM : 37.936310 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 364.969010 s ] [ CPU TIME: 7818.088136 s ] <<<<< ..
* Number of selectors 40960
* Number of comb teeth 100
* pt2_n_tasks_max 5
* Number of tasks 47910
* Number of fragmented tasks 5801
* Number of threads for PT2 72
* Memory (Gb) 0.4496032416820526
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.5115858362 0.377E-02 0.9424273756 0.0208748810 13.5030
5 -263.5106762081 0.190E-02 0.9343827244 0.0207664207 14.9322
6 -263.5104034890 0.156E-02 0.9317632145 0.0207353790 17.7933
8 -263.5106794559 0.974E-03 0.9336593766 0.0207777379 20.5032
9 -263.5108403299 0.856E-03 0.9344755778 0.0208067001 22.5103
11 -263.5109443413 0.636E-03 0.9333685528 0.0208505037 24.2854
13 -263.5111304291 0.472E-03 0.9353800938 0.0208639338 25.6322
14 -263.5115028702 0.541E-03 0.9383933919 0.0209097511 27.7490
17 -263.5115570136 0.581E-03 0.9385956823 0.0209205652 28.9932
18 -263.5114410373 0.559E-03 0.9380235984 0.0208996277 30.0703
19 -263.5115460434 0.539E-03 0.9386147887 0.0209175997 31.5593
20 -263.5115394212 0.520E-03 0.9382488562 0.0209224916 34.1442
24 -263.5113767773 0.434E-03 0.9371162967 0.0208995308 36.3510
27 -263.5115068588 0.424E-03 0.9384828205 0.0209102733 39.6324
29 -263.5114604253 0.373E-03 0.9382794686 0.0209012567 41.0609
30 -263.5115249386 0.366E-03 0.9386095001 0.0209121407 42.8672
32 -263.5115099586 0.312E-03 0.9384197403 0.0209111619 45.3608
34 -263.5115178545 0.266E-03 0.9387748834 0.0209071203 47.7348
39 -263.5115263528 0.255E-03 0.9384312640 0.0209151122 49.8013
41 -263.5114964865 0.249E-03 0.9380825112 0.0209127506 51.7033
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.895168 GB ] [ VIRT MEM : 38.192043 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 426.978680 s ] [ CPU TIME: 11649.825024 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 13.895168 GB ] [ VIRT MEM : 38.192043 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 426.979116 s ] [ CPU TIME: 11649.825404 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 0.8343700319018991
Summary at N_det = 40960
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.37705179
# PT2 -0.13444469 0.00024888
# rPT2 -0.13169068 0.00024378
#
# E+PT2 -263.51149649 0.00024888
# E+rPT2 -263.50874247 0.00024378
# ============ =============================
N_det = 40960
N_states = 1
* State 1
< S^2 > = 6.582758519445888E-003
E = -263.377051794737
Variance = 0.938082511184718
PT norm = 0.144612414943298
PT2 = -0.134444691779999
rPT2 = -0.131690677491112
E+PT2 = -263.511496486517 +/- 2.488762290825024E-004
E+rPT2 = -263.508742472228 +/- 2.437781572881982E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.251540268716
Ven = -1032.54260136029
Vee = 296.837113690366
Vecp = 0.000000000000000E+000
T = 263.076895606469
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1540 -263.59825116
-0.1870 -263.58803489
-0.2265 -263.58437264
-0.2701 -263.57960914
-0.3167 -263.57432911
-0.3651 -263.56754449
-0.4121 -263.56147999
=========== ===================
* Number of unique alpha determinants 14986
* Number of unique beta determinants 14985
.. >>>>> [ RES MEM : 13.899796 GB ] [ VIRT MEM : 38.192043 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 433.494441 s ] [ CPU TIME: 11762.559301 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) 0.1530381254851818
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -263.3770526481 0.006582 0.522E-02
2 -263.4028264033 0.004200 0.252E-03
3 -263.4035693724 0.004205 0.606E-04
4 -263.4036583123 0.004145 0.585E-05
5 -263.4036752519 0.004086 0.533E-06
6 -263.4036779953 0.004052 0.991E-07
7 -263.4036785135 0.004039 0.191E-07
8 -263.4036786099 0.004034 0.307E-08
9 -263.4036786248 0.004033 0.472E-09
10 -263.4036786271 0.004032 0.707E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 13.982208 GB ] [ VIRT MEM : 38.290771 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 438.399342 s ] [ CPU TIME: 12114.821544 s ] <<<<< ..
.. >>>>> [ RES MEM : 13.942135 GB ] [ VIRT MEM : 38.235100 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 438.405080 s ] [ CPU TIME: 12115.233936 s ] <<<<< ..
* Energy of state 1 -263.4036786271370
* S^2 of state 1 0.4032495169026445E-02
* Saved determinants 81920
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.911388 GB ] [ VIRT MEM : 38.199902 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 441.459890 s ] [ CPU TIME: 12188.849929 s ] <<<<< ..
* Number of generators 81917
.. >>>>> [ RES MEM : 13.911388 GB ] [ VIRT MEM : 38.199902 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 441.460490 s ] [ CPU TIME: 12188.893336 s ] <<<<< ..
* Number of selectors 81917
* Number of comb teeth 100
* pt2_n_tasks_max 9
* PT2 Energy denominator -263.4036786271370
.. >>>>> [ RES MEM : 13.921188 GB ] [ VIRT MEM : 38.209682 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 444.525348 s ] [ CPU TIME: 12233.790804 s ] <<<<< ..
* Number of generators 81917
.. >>>>> [ RES MEM : 13.921188 GB ] [ VIRT MEM : 38.209682 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 444.525845 s ] [ CPU TIME: 12233.791244 s ] <<<<< ..
* Number of selectors 81917
* Number of comb teeth 100
* pt2_n_tasks_max 9
* Number of tasks 98827
* Number of fragmented tasks 7210
* Number of threads for PT2 72
* Memory (Gb) 0.8933644614741206
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.5225292283 0.171E-02 0.8816677936 0.0170705001 20.4129
4 -263.5213075528 0.153E-02 0.8716898921 0.0169139861 23.1963
5 -263.5209560786 0.122E-02 0.8684023994 0.0168695499 25.1121
6 -263.5210004311 0.951E-03 0.8676868768 0.0169005019 27.5128
7 -263.5209329536 0.704E-03 0.8677233965 0.0168821758 30.5485
8 -263.5210851015 0.626E-03 0.8699095872 0.0168865576 33.0066
9 -263.5209727260 0.563E-03 0.8691190954 0.0168689580 34.5337
10 -263.5209121634 0.460E-03 0.8683054984 0.0168653946 36.0733
11 -263.5208533076 0.420E-03 0.8683232645 0.0168489114 37.7411
12 -263.5210025344 0.433E-03 0.8691895261 0.0168741802 39.3210
14 -263.5210570931 0.371E-03 0.8693601387 0.0168812205 43.5803
17 -263.5208764220 0.309E-03 0.8680785945 0.0168554296 46.2321
18 -263.5209737383 0.307E-03 0.8686773239 0.0168698878 48.7125
19 -263.5208886777 0.303E-03 0.8676580875 0.0168635134 50.0565
20 -263.5208786695 0.287E-03 0.8675794747 0.0168624790 52.6671
23 -263.5212871341 0.358E-03 0.8710058855 0.0169130203 53.6892
24 -263.5212966671 0.342E-03 0.8709434614 0.0169167471 56.2222
25 -263.5212953290 0.324E-03 0.8708890905 0.0169175036 57.9456
27 -263.5213481856 0.302E-03 0.8711385424 0.0169257690 61.4971
29 -263.5213790450 0.282E-03 0.8714046523 0.0169302841 65.5089
31 -263.5213161675 0.274E-03 0.8705651956 0.0169260135 67.3186
32 -263.5213305546 0.266E-03 0.8704422154 0.0169316543 69.9774
34 -263.5213206028 0.248E-03 0.8705918615 0.0169264912 72.2248
35 -263.5213134850 0.241E-03 0.8706505136 0.0169240320 73.5951
36 -263.5213254419 0.230E-03 0.8707606847 0.0169254194 74.7861
38 -263.5212886934 0.206E-03 0.8704604364 0.0169221764 76.6096
41 -263.5214271786 0.211E-03 0.8715153138 0.0169408455 80.3676
42 -263.5214654458 0.209E-03 0.8720685917 0.0169424822 82.0854
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 14.744858 GB ] [ VIRT MEM : 38.926720 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 537.936457 s ] [ CPU TIME: 18285.072827 s ] <<<<< ..
* Number of generators 81917
.. >>>>> [ RES MEM : 14.744858 GB ] [ VIRT MEM : 38.926720 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 537.936958 s ] [ CPU TIME: 18285.073269 s ] <<<<< ..
* Number of selectors 81917
* 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 0.8562704939797997
Summary at N_det = 81920
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.40367863
# PT2 -0.11778682 0.00020923
# rPT2 -0.11582446 0.00020574
#
# E+PT2 -263.52146545 0.00020923
# E+rPT2 -263.51950309 0.00020574
# ============ =============================
N_det = 81920
N_states = 1
* State 1
< S^2 > = 4.032495169026445E-003
E = -263.403678627137
Variance = 0.872068591696044
PT norm = 0.130163290609781
PT2 = -0.117786818702999
rPT2 = -0.115824464767756
E+PT2 = -263.521465445840 +/- 2.092265493586919E-004
E+rPT2 = -263.519503091905 +/- 2.057407896870042E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.251540268716
Ven = -1032.53604980884
Vee = 296.784820358325
Vecp = 0.000000000000000E+000
T = 263.096010554665
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1317 -263.59805637
-0.1540 -263.59816641
-0.1870 -263.59128024
-0.2265 -263.58739823
-0.2701 -263.58290612
-0.3167 -263.57802910
-0.3651 -263.57193603
=========== ===================
* Number of unique beta determinants 28846
* Number of unique alpha determinants 28901
.. >>>>> [ RES MEM : 14.758701 GB ] [ VIRT MEM : 38.929688 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 551.870548 s ] [ CPU TIME: 18501.370202 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) 0.3027877733111382
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -263.4036787560 0.004032 0.337E-02
2 -263.4216181434 0.002745 0.191E-03
3 -263.4221679471 0.002799 0.485E-04
4 -263.4222419592 0.002795 0.492E-05
5 -263.4222567264 0.002775 0.422E-06
6 -263.4222587763 0.002770 0.624E-07
7 -263.4222590722 0.002769 0.103E-07
8 -263.4222591250 0.002767 0.199E-08
9 -263.4222591358 0.002766 0.425E-09
10 -263.4222591380 0.002766 0.826E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 14.950420 GB ] [ VIRT MEM : 39.153355 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 634.968012 s ] [ CPU TIME: 19814.061334 s ] <<<<< ..
.. >>>>> [ RES MEM : 14.870003 GB ] [ VIRT MEM : 39.042507 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 634.978839 s ] [ CPU TIME: 19814.839179 s ] <<<<< ..
* Energy of state 1 -263.4222591379770
* S^2 of state 1 0.2765882302101683E-02
* Saved determinants 163840
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 14.792000 GB ] [ VIRT MEM : 38.960690 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 639.102751 s ] [ CPU TIME: 19903.338919 s ] <<<<< ..
* Number of generators 163839
.. >>>>> [ RES MEM : 14.792000 GB ] [ VIRT MEM : 38.960690 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 639.103565 s ] [ CPU TIME: 19903.397681 s ] <<<<< ..
* Number of selectors 163839
* Number of comb teeth 100
* pt2_n_tasks_max 17
* PT2 Energy denominator -263.4222591379770
.. >>>>> [ RES MEM : 14.808281 GB ] [ VIRT MEM : 38.976318 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 642.190323 s ] [ CPU TIME: 19949.271534 s ] <<<<< ..
* Number of generators 163839
.. >>>>> [ RES MEM : 14.808281 GB ] [ VIRT MEM : 38.976318 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 642.191009 s ] [ CPU TIME: 19949.272157 s ] <<<<< ..
* Number of selectors 163839
* Number of comb teeth 100
* pt2_n_tasks_max 17
* Number of tasks 194957
* Number of fragmented tasks 8440
* Number of threads for PT2 72
* Memory (Gb) 1.780887117721140
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.5281633371 0.241E-02 0.8126028384 0.0144382552 37.1492
4 -263.5275409046 0.173E-02 0.8081822249 0.0143473807 43.7004
6 -263.5279157666 0.913E-03 0.8108242042 0.0143949350 47.8793
7 -263.5277988598 0.804E-03 0.8112996069 0.0143554439 51.0022
8 -263.5279551332 0.710E-03 0.8113437190 0.0143970903 56.2842
9 -263.5280579705 0.558E-03 0.8127840362 0.0143989519 61.6496
11 -263.5280716387 0.548E-03 0.8135063692 0.0143911612 62.7212
12 -263.5283523263 0.576E-03 0.8156224886 0.0144304437 66.6993
13 -263.5285528422 0.544E-03 0.8183070849 0.0144416309 69.6189
14 -263.5285236095 0.528E-03 0.8174918074 0.0144477889 73.9924
15 -263.5287675005 0.536E-03 0.8194495651 0.0144792219 77.1902
18 -263.5287675695 0.432E-03 0.8195153050 0.0144799003 82.0723
19 -263.5288326898 0.400E-03 0.8203489427 0.0144847566 86.1165
20 -263.5287133618 0.398E-03 0.8193480520 0.0144698059 89.6393
22 -263.5286757215 0.363E-03 0.8187917096 0.0144692320 90.7027
25 -263.5287260988 0.312E-03 0.8188157400 0.0144817735 92.5632
27 -263.5287990615 0.305E-03 0.8195949765 0.0144892000 99.1702
28 -263.5288208405 0.308E-03 0.8197619159 0.0144922623 104.2839
29 -263.5288679510 0.301E-03 0.8201166884 0.0144992031 106.1589
30 -263.5289379660 0.299E-03 0.8207634712 0.0145069259 108.7652
32 -263.5290146235 0.278E-03 0.8216569624 0.0145142404 111.6772
33 -263.5290550755 0.272E-03 0.8219247090 0.0145201827 116.9794
34 -263.5288638905 0.303E-03 0.8201016564 0.0145002713 118.7622
35 -263.5288588530 0.294E-03 0.8199525954 0.0145010751 125.1138
39 -263.5288478372 0.276E-03 0.8197381842 0.0145024298 127.7523
40 -263.5288158353 0.271E-03 0.8193149148 0.0145007947 131.1502
41 -263.5288435590 0.266E-03 0.8194871609 0.0145055588 132.4297
42 -263.5288690202 0.260E-03 0.8198288853 0.0145063773 136.9962
45 -263.5289041637 0.242E-03 0.8200055196 0.0145124391 139.4736
47 -263.5289674747 0.242E-03 0.8207590931 0.0145171722 141.6682
48 -263.5289378169 0.239E-03 0.8205478592 0.0145131612 143.4297
49 -263.5289241072 0.240E-03 0.8203305144 0.0145124526 145.8507
51 -263.5289257936 0.225E-03 0.8204600576 0.0145113389 149.1521
52 -263.5289188400 0.221E-03 0.8203529835 0.0145112539 150.1602
53 -263.5288981194 0.218E-03 0.8202413545 0.0145080435 154.3023
58 -263.5289018515 0.206E-03 0.8206226609 0.0145021779 160.9701
62 -263.5290474195 0.203E-03 0.8216578290 0.0145246194 165.7542
63 -263.5290828674 0.203E-03 0.8220128401 0.0145281834 167.0512
69 -263.5290246808 0.181E-03 0.8214812813 0.0145222922 168.3084
71 -263.5290649811 0.181E-03 0.8218642070 0.0145270108 173.2996
76 -263.5290411832 0.162E-03 0.8217452839 0.0145222612 179.5841
77 -263.5290145328 0.162E-03 0.8214696403 0.0145195491 181.1705
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 15.221325 GB ] [ VIRT MEM : 39.158684 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 833.045653 s ] [ CPU TIME: 32977.124684 s ] <<<<< ..
* Number of generators 163839
.. >>>>> [ RES MEM : 15.221325 GB ] [ VIRT MEM : 39.158684 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 833.046357 s ] [ CPU TIME: 32977.125329 s ] <<<<< ..
* Number of selectors 163839
* 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 0.8707014525542731
Summary at N_det = 163840
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.42225914
# PT2 -0.10675539 0.00016220
# rPT2 -0.10522754 0.00015988
#
# E+PT2 -263.52901453 0.00016220
# E+rPT2 -263.52748668 0.00015988
# ============ =============================
N_det = 163840
N_states = 1
* State 1
< S^2 > = 2.765882302101683E-003
E = -263.422259137977
Variance = 0.821469640279852
PT norm = 0.120497091580179
PT2 = -0.106755394837379
rPT2 = -0.105227538428672
E+PT2 = -263.529014532814 +/- 1.622030597422448E-004
E+rPT2 = -263.527486676406 +/- 1.598816502742118E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.251540268716
Ven = -1032.51572511148
Vee = 296.739701100890
Vecp = 0.000000000000000E+000
T = 263.102224603900
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1158 -263.60676372
-0.1317 -263.60158353
-0.1540 -263.59993683
-0.1870 -263.59394176
-0.2265 -263.58995971
-0.2701 -263.58563356
-0.3167 -263.58103549
=========== ===================
* Number of unique beta determinants 55120
* Number of unique alpha determinants 55348
.. >>>>> [ RES MEM : 15.277763 GB ] [ VIRT MEM : 39.189457 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 850.710566 s ] [ CPU TIME: 33435.257957 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) 0.5982014723122120
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -263.4222591402 0.002766 0.203E-02
2 -263.4340449223 0.002146 0.135E-03
3 -263.4344424303 0.002195 0.347E-04
4 -263.4345006578 0.002196 0.414E-05
5 -263.4345132550 0.002179 0.354E-06
6 -263.4345149817 0.002177 0.466E-07
7 -263.4345152060 0.002177 0.753E-08
8 -263.4345152432 0.002177 0.141E-08
9 -263.4345152504 0.002177 0.305E-09
10 -263.4345152521 0.002176 0.711E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 15.477104 GB ] [ VIRT MEM : 39.451130 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 962.685173 s ] [ CPU TIME: 37006.453018 s ] <<<<< ..
.. >>>>> [ RES MEM : 15.169521 GB ] [ VIRT MEM : 39.083443 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 962.721961 s ] [ CPU TIME: 37009.095156 s ] <<<<< ..
* Energy of state 1 -263.4345152520593
* S^2 of state 1 0.2176459216631488E-02
* Saved determinants 327680
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 15.173550 GB ] [ VIRT MEM : 39.083443 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 968.863334 s ] [ CPU TIME: 37123.106909 s ] <<<<< ..
* Number of generators 327664
.. >>>>> [ RES MEM : 15.173550 GB ] [ VIRT MEM : 39.083443 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 968.864505 s ] [ CPU TIME: 37123.191392 s ] <<<<< ..
* Number of selectors 327664
* Number of comb teeth 100
* pt2_n_tasks_max 33
* PT2 Energy denominator -263.4345152520593
.. >>>>> [ RES MEM : 15.159508 GB ] [ VIRT MEM : 39.060978 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 972.021721 s ] [ CPU TIME: 37171.184992 s ] <<<<< ..
* Number of generators 327664
.. >>>>> [ RES MEM : 15.159508 GB ] [ VIRT MEM : 39.060978 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 972.022780 s ] [ CPU TIME: 37171.185989 s ] <<<<< ..
* Number of selectors 327664
* Number of comb teeth 100
* pt2_n_tasks_max 33
* Number of tasks 378132
* Number of fragmented tasks 9376
* Number of threads for PT2 72
* Memory (Gb) 3.555931915640831
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.5352842432 0.307E-02 0.7997054136 0.0131479446 77.2780
5 -263.5343903221 0.157E-02 0.7947955971 0.0129989670 84.6536
6 -263.5342478756 0.135E-02 0.7920633967 0.0130030090 86.5875
7 -263.5341684605 0.116E-02 0.7912532505 0.0129933532 92.7860
8 -263.5343516685 0.102E-02 0.7919256654 0.0130253772 106.2410
9 -263.5342695046 0.843E-03 0.7917966570 0.0130052632 111.8633
11 -263.5340283679 0.689E-03 0.7893614153 0.0129778536 121.4180
13 -263.5342311703 0.625E-03 0.7905953230 0.0130089530 127.5542
14 -263.5344817587 0.632E-03 0.7932013605 0.0130319156 134.9779
15 -263.5343232978 0.609E-03 0.7910717406 0.0130241790 139.8362
18 -263.5347540482 0.574E-03 0.7959493045 0.0130613702 141.0830
19 -263.5345024872 0.594E-03 0.7933965383 0.0130362717 143.3290
20 -263.5344452741 0.583E-03 0.7925151874 0.0130342748 158.5950
21 -263.5345240712 0.559E-03 0.7931017395 0.0130457527 160.0320
22 -263.5346370827 0.545E-03 0.7942146825 0.0130591617 165.4490
26 -263.5345382300 0.497E-03 0.7930359874 0.0130548461 170.7257
27 -263.5345759982 0.480E-03 0.7930609197 0.0130626132 183.7820
29 -263.5346588049 0.500E-03 0.7934052350 0.0130781499 188.3671
30 -263.5347495041 0.491E-03 0.7941690838 0.0130891122 196.5540
32 -263.5346087589 0.495E-03 0.7923969445 0.0130808004 202.4666
34 -263.5345309411 0.431E-03 0.7915390411 0.0130737508 212.6800
36 -263.5345875311 0.417E-03 0.7921856827 0.0130779651 218.6241
38 -263.5347867109 0.419E-03 0.7941064789 0.0130992046 220.6673
39 -263.5347268442 0.392E-03 0.7933627300 0.0130963871 223.2153
42 -263.5347924215 0.386E-03 0.7937142298 0.0131082027 232.1768
45 -263.5347753157 0.354E-03 0.7932901175 0.0131108430 239.5480
47 -263.5346615626 0.334E-03 0.7918036997 0.0131043944 246.3103
49 -263.5346796357 0.327E-03 0.7920950743 0.0131039381 252.7240
51 -263.5347081931 0.311E-03 0.7921143430 0.0131110111 257.7370
53 -263.5347035023 0.300E-03 0.7922375281 0.0131085386 260.4200
54 -263.5346199522 0.281E-03 0.7912918738 0.0131019629 265.1340
55 -263.5346124620 0.276E-03 0.7911264114 0.0131021533 266.2400
56 -263.5345665919 0.274E-03 0.7906433047 0.0130976743 271.1640
58 -263.5345824460 0.265E-03 0.7909509022 0.0130969105 272.2295
62 -263.5346059066 0.279E-03 0.7909822177 0.0131015694 284.5442
67 -263.5346112143 0.241E-03 0.7904843677 0.0131120462 288.7157
68 -263.5345992765 0.238E-03 0.7904504519 0.0131096762 304.8634
75 -263.5346778134 0.225E-03 0.7911486414 0.0131197940 308.8254
81 -263.5346121592 0.212E-03 0.7906187655 0.0131117233 314.0620
82 -263.5345935253 0.210E-03 0.7905159549 0.0131085415 315.7480
84 -263.5345866206 0.206E-03 0.7905738754 0.0131062832 326.9341
89 -263.5345661446 0.206E-03 0.7906029049 0.0131014480 329.8630
91 -263.5345169794 0.204E-03 0.7903000334 0.0130937971 332.9870
92 -263.5345263238 0.202E-03 0.7903306339 0.0130954077 340.6620
94 -263.5345379807 0.200E-03 0.7904495326 0.0130963648 344.2289
95 -263.5345565113 0.199E-03 0.7906806582 0.0130978450 345.7750
96 -263.5345670722 0.197E-03 0.7907677717 0.0130991540 348.2508
97 -263.5345965099 0.182E-03 0.7911159335 0.0131007692 354.3752
104 -263.5345593442 0.174E-03 0.7907398839 0.0130973090 364.8719
107 -263.5345537363 0.170E-03 0.7905623967 0.0130984382 369.5768
111 -263.5345037459 0.174E-03 0.7901426827 0.0130922919 372.3722
114 -263.5345067361 0.170E-03 0.7902510826 0.0130913687 378.4186
119 -263.5345095751 0.165E-03 0.7902321845 0.0130920265 381.4661
120 -263.5344928490 0.165E-03 0.7900616538 0.0130902388 387.2317
123 -263.5345034532 0.162E-03 0.7903246357 0.0130890021 391.6080
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 15.815178 GB ] [ VIRT MEM : 39.344131 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1373.965386 s ] [ CPU TIME: 65315.043754 s ] <<<<< ..
* Number of generators 327664
.. >>>>> [ RES MEM : 15.815178 GB ] [ VIRT MEM : 39.344131 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1373.966444 s ] [ CPU TIME: 65315.044748 s ] <<<<< ..
* Number of selectors 327664
* 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 0.8795895658708077
Summary at N_det = 327680
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.43451525
# PT2 -0.09997311 0.00016138
# rPT2 -0.09868166 0.00015929
#
# E+PT2 -263.53448837 0.00016138
# E+rPT2 -263.53319692 0.00015929
# ============ =============================
N_det = 327680
N_states = 1
* State 1
< S^2 > = 2.176459216631488E-003
E = -263.434515252059
Variance = 0.790198238062841
PT norm = 0.114398646264340
PT2 = -9.997311489073381E-002
rPT2 = -9.868166300652506E-002
E+PT2 = -263.534488366950 +/- 1.613755937865834E-004
E+rPT2 = -263.533196915066 +/- 1.592909451799178E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.251540268716
Ven = -1032.49910505622
Vee = 296.705345437524
Vecp = 0.000000000000000E+000
T = 263.107704097922
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1052 -263.61928102
-0.1158 -263.61140144
-0.1317 -263.60518521
-0.1540 -263.60230012
-0.1870 -263.59643498
-0.2265 -263.59229526
-0.2701 -263.58802712
=========== ===================
* Number of unique beta determinants 106100
* Number of unique alpha determinants 106362
.. >>>>> [ RES MEM : 15.956345 GB ] [ VIRT MEM : 39.432388 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1401.938813 s ] [ CPU TIME: 66544.925500 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) 1.183475058525801
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -263.4345152924 0.002176 0.109E-02
2 -263.4414393816 0.002123 0.758E-04
3 -263.4416760165 0.002179 0.192E-04
4 -263.4417092064 0.002181 0.244E-05
5 -263.4417166239 0.002164 0.208E-06
6 -263.4417176885 0.002163 0.289E-07
7 -263.4417178356 0.002163 0.489E-08
8 -263.4417178606 0.002163 0.969E-09
9 -263.4417178656 0.002163 0.219E-09
10 -263.4417178667 0.002163 0.520E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 16.545597 GB ] [ VIRT MEM : 40.140900 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1622.595231 s ] [ CPU TIME: 77549.611819 s ] <<<<< ..
.. >>>>> [ RES MEM : 15.930363 GB ] [ VIRT MEM : 39.407001 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1622.668751 s ] [ CPU TIME: 77554.891808 s ] <<<<< ..
* Energy of state 1 -263.4417178667253
* S^2 of state 1 0.2163076364112889E-02
* Saved determinants 655360
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 15.803848 GB ] [ VIRT MEM : 39.273708 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1632.829503 s ] [ CPU TIME: 77717.173799 s ] <<<<< ..
* Number of generators 655346
.. >>>>> [ RES MEM : 15.803848 GB ] [ VIRT MEM : 39.273708 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1632.831422 s ] [ CPU TIME: 77717.311949 s ] <<<<< ..
* Number of selectors 655346
* Number of comb teeth 100
* pt2_n_tasks_max 66
* PT2 Energy denominator -263.4417178667253
.. >>>>> [ RES MEM : 15.909313 GB ] [ VIRT MEM : 39.365734 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1636.134329 s ] [ CPU TIME: 77771.184642 s ] <<<<< ..
* Number of generators 655346
.. >>>>> [ RES MEM : 15.909313 GB ] [ VIRT MEM : 39.365734 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1636.136113 s ] [ CPU TIME: 77771.186361 s ] <<<<< ..
* Number of selectors 655346
* Number of comb teeth 100
* pt2_n_tasks_max 66
* Number of tasks 753211
* Number of fragmented tasks 10045
* Number of threads for PT2 72
* Memory (Gb) 7.106059154197574
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.5377115104 0.615E-03 0.7672305265 0.0123656574 135.4816
4 -263.5376724808 0.408E-03 0.7692327764 0.0123306376 161.1593
5 -263.5380502667 0.394E-03 0.7715578822 0.0123905270 175.0313
6 -263.5376120000 0.460E-03 0.7690723385 0.0123145112 187.4463
8 -263.5376502808 0.360E-03 0.7691822458 0.0123247113 198.4913
9 -263.5372115759 0.624E-03 0.7639630908 0.0122909332 216.4353
10 -263.5372099302 0.557E-03 0.7633898851 0.0122963763 228.1241
12 -263.5374854752 0.489E-03 0.7657903789 0.0123230607 234.1643
14 -263.5374276834 0.403E-03 0.7648664297 0.0123226959 251.1553
17 -263.5375406053 0.357E-03 0.7660145421 0.0123319878 271.5063
19 -263.5372352892 0.455E-03 0.7630226579 0.0123007494 289.0185
20 -263.5373219903 0.454E-03 0.7633541842 0.0123159728 311.7393
23 -263.5373138741 0.420E-03 0.7633735795 0.0123154228 322.5295
25 -263.5371449379 0.390E-03 0.7624628561 0.0122831187 326.5703
26 -263.5370911312 0.378E-03 0.7619695873 0.0122783257 327.5948
27 -263.5372190338 0.395E-03 0.7632612793 0.0122909186 334.7343
28 -263.5373815663 0.414E-03 0.7651751622 0.0123025029 355.5303
29 -263.5375064193 0.419E-03 0.7664636217 0.0123141732 372.6574
33 -263.5374112348 0.410E-03 0.7663153328 0.0122923363 401.9503
34 -263.5375199523 0.386E-03 0.7670097728 0.0123085627 408.7833
39 -263.5377157720 0.364E-03 0.7695552815 0.0123204358 414.3033
41 -263.5377798214 0.357E-03 0.7700269331 0.0123291023 432.0969
42 -263.5377120099 0.336E-03 0.7691903642 0.0123246669 433.4533
43 -263.5377562621 0.331E-03 0.7696201027 0.0123282708 450.7478
45 -263.5378967132 0.328E-03 0.7704486536 0.0123501472 468.4199
46 -263.5379054299 0.314E-03 0.7708080369 0.0123474788 471.7803
50 -263.5378999022 0.305E-03 0.7707797056 0.0123456867 474.1543
52 -263.5377387697 0.297E-03 0.7692841674 0.0123279620 478.9273
53 -263.5377268801 0.291E-03 0.7691545652 0.0123267166 491.8243
54 -263.5377069326 0.286E-03 0.7690484757 0.0123233436 493.1519
55 -263.5376800538 0.282E-03 0.7686840302 0.0123216361 506.5983
61 -263.5376590095 0.254E-03 0.7688042653 0.0123129763 517.7917
63 -263.5376175829 0.256E-03 0.7685034073 0.0123073188 519.1573
65 -263.5375821113 0.254E-03 0.7681690127 0.0123030945 543.5353
68 -263.5376049786 0.252E-03 0.7684230227 0.0123029913 571.4238
69 -263.5375910205 0.249E-03 0.7682465443 0.0123017671 589.1653
80 -263.5376871405 0.228E-03 0.7691891817 0.0123121337 598.5863
85 -263.5377717579 0.220E-03 0.7699645825 0.0123213593 613.1323
91 -263.5377600307 0.209E-03 0.7696671862 0.0123231164 625.6906
93 -263.5377443247 0.208E-03 0.7695268423 0.0123212419 636.8183
95 -263.5377468814 0.205E-03 0.7693856270 0.0123234890 645.4263
97 -263.5377596102 0.201E-03 0.7694877072 0.0123250383 657.5233
100 -263.5377286696 0.197E-03 0.7691270585 0.0123221785 661.0483
105 -263.5377045115 0.187E-03 0.7686536731 0.0123233102 670.2753
106 -263.5377180218 0.185E-03 0.7688387783 0.0123240824 672.6271
107 -263.5376868514 0.186E-03 0.7684836256 0.0123214365 683.7013
112 -263.5375712481 0.177E-03 0.7672341798 0.0123109004 684.9856
115 -263.5375524260 0.174E-03 0.7670609757 0.0123088069 705.3518
120 -263.5375020137 0.165E-03 0.7665778585 0.0123033928 712.0454
125 -263.5375774476 0.169E-03 0.7673554551 0.0123103794 733.5422
126 -263.5376074442 0.164E-03 0.7676062507 0.0123141801 739.0488
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 16.622364 GB ] [ VIRT MEM : 39.522640 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2386.207259 s ] [ CPU TIME: 130856.912698 s ] <<<<< ..
* Number of generators 655346
.. >>>>> [ RES MEM : 16.622364 GB ] [ VIRT MEM : 39.522640 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2386.208953 s ] [ CPU TIME: 130856.914332 s ] <<<<< ..
* Number of selectors 655346
* 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 0.8849003148927120
Summary at N_det = 655360
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.44171787
# PT2 -0.09586590 0.00016220
# rPT2 -0.09470000 0.00016023
#
# E+PT2 -263.53758377 0.00016220
# E+rPT2 -263.53641787 0.00016023
# ============ =============================
N_det = 655360
N_states = 1
* State 1
< S^2 > = 2.163076364112889E-003
E = -263.441717866725
Variance = 0.767392946399647
PT norm = 0.110957444141787
PT2 = -9.586590466771883E-002
rPT2 = -9.470000045939075E-002
E+PT2 = -263.537583771393 +/- 1.622039532141480E-004
E+rPT2 = -263.536417867185 +/- 1.602312573707685E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.251540268716
Ven = -1032.48468410661
Vee = 296.680592588889
Vecp = 0.000000000000000E+000
T = 263.110833382279
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0987 -263.61302510
-0.1052 -263.61704660
-0.1158 -263.61237634
-0.1317 -263.60685720
-0.1540 -263.60372818
-0.1870 -263.59810745
-0.2265 -263.59396860
=========== ===================
* Number of unique beta determinants 204737
* Number of unique alpha determinants 202734
.. >>>>> [ RES MEM : 16.162403 GB ] [ VIRT MEM : 39.079216 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2447.612366 s ] [ CPU TIME: 134436.777402 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) 2.343230701982975
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -263.4417178733 0.002163 0.534E-03
2 -263.4455877110 0.002372 0.370E-04
3 -263.4457120920 0.002428 0.924E-05
4 -263.4457283466 0.002433 0.119E-05
5 -263.4457320567 0.002423 0.104E-06
6 -263.4457326346 0.002422 0.171E-07
7 -263.4457327268 0.002422 0.336E-08
8 -263.4457327456 0.002422 0.807E-09
9 -263.4457327500 0.002422 0.197E-09
10 -263.4457327511 0.002422 0.451E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 17.295303 GB ] [ VIRT MEM : 40.442852 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2986.787618 s ] [ CPU TIME: 168300.956612 s ] <<<<< ..
.. >>>>> [ RES MEM : 16.064930 GB ] [ VIRT MEM : 38.976532 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2986.912824 s ] [ CPU TIME: 168305.742237 s ] <<<<< ..
* Energy of state 1 -263.4457327510745
* S^2 of state 1 0.2422276801913102E-02
* Saved determinants 1310720
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 15.631592 GB ] [ VIRT MEM : 38.453812 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3005.665723 s ] [ CPU TIME: 168596.011419 s ] <<<<< ..
* Number of generators 1310642
.. >>>>> [ RES MEM : 15.631592 GB ] [ VIRT MEM : 38.453812 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3005.669001 s ] [ CPU TIME: 168596.246425 s ] <<<<< ..
* Number of selectors 1310642
* Number of comb teeth 100
* pt2_n_tasks_max 132
* PT2 Energy denominator -263.4457327510745
.. >>>>> [ RES MEM : 15.848240 GB ] [ VIRT MEM : 38.630573 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3008.970586 s ] [ CPU TIME: 168663.540330 s ] <<<<< ..
* Number of generators 1310642
.. >>>>> [ RES MEM : 15.848240 GB ] [ VIRT MEM : 38.630573 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3008.973636 s ] [ CPU TIME: 168663.543315 s ] <<<<< ..
* Number of selectors 1310642
* Number of comb teeth 100
* pt2_n_tasks_max 132
* Number of tasks 1473144
* Number of fragmented tasks 10418
* Number of threads for PT2 72
* Memory (Gb) 14.20631178967655
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.5411163981 0.163E-02 0.7693201076 0.0121443375 299.2564
4 -263.5398877893 0.156E-02 0.7592169160 0.0119883562 310.8154
5 -263.5396225973 0.106E-02 0.7586814097 0.0119315202 333.4874
7 -263.5386258386 0.971E-03 0.7498955693 0.0118109627 373.7546
8 -263.5388412261 0.865E-03 0.7522148989 0.0118282431 436.3177
11 -263.5382346090 0.779E-03 0.7466753567 0.0117605659 451.9804
12 -263.5388549522 0.804E-03 0.7518845363 0.0118374853 457.8534
14 -263.5386834424 0.636E-03 0.7505653159 0.0118108529 503.5194
15 -263.5388669038 0.579E-03 0.7520706211 0.0118325196 514.8884
17 -263.5390361302 0.457E-03 0.7536486271 0.0118526682 548.7691
18 -263.5389981882 0.432E-03 0.7530142338 0.0118529921 550.3514
19 -263.5388567779 0.418E-03 0.7505679216 0.0118538573 579.2304
20 -263.5387259877 0.418E-03 0.7487728718 0.0118477466 618.6504
22 -263.5387073712 0.382E-03 0.7480286276 0.0118542651 640.0174
26 -263.5386851000 0.363E-03 0.7466190023 0.0118703844 684.0124
27 -263.5385961354 0.360E-03 0.7457146485 0.0118611684 687.5404
28 -263.5387083130 0.365E-03 0.7467947801 0.0118733279 738.2964
30 -263.5386914114 0.369E-03 0.7472182279 0.0118624599 778.2264
34 -263.5387711923 0.361E-03 0.7480301414 0.0118710282 797.0514
35 -263.5386761456 0.319E-03 0.7473076039 0.0118576559 807.5014
36 -263.5387542806 0.320E-03 0.7482524821 0.0118635561 859.5920
37 -263.5388192788 0.318E-03 0.7489132309 0.0118695042 874.5834
42 -263.5388406841 0.274E-03 0.7492453925 0.0118699685 889.0477
43 -263.5389718891 0.270E-03 0.7506510410 0.0118824976 908.4245
47 -263.5390436756 0.251E-03 0.7513679640 0.0118882826 917.7097
48 -263.5390093603 0.249E-03 0.7510633116 0.0118836164 971.8305
49 -263.5388294783 0.248E-03 0.7491378031 0.0118676423 1012.5774
60 -263.5389352468 0.208E-03 0.7500069382 0.0118805695 1038.2419
61 -263.5389744352 0.209E-03 0.7503420934 0.0118855673 1043.3186
63 -263.5390591353 0.194E-03 0.7503940355 0.0119060916 1055.2916
64 -263.5390544313 0.191E-03 0.7502564630 0.0119067539 1094.6929
71 -263.5390168034 0.182E-03 0.7498315281 0.0119039371 1095.7375
72 -263.5390090556 0.180E-03 0.7496797493 0.0119044401 1101.1506
73 -263.5389888164 0.178E-03 0.7495262774 0.0119015444 1166.8450
84 -263.5389080286 0.178E-03 0.7488934502 0.0118910162 1196.1920
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 16.936653 GB ] [ VIRT MEM : 39.425262 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4218.229574 s ] [ CPU TIME: 254553.551051 s ] <<<<< ..
* Number of generators 1310642
.. >>>>> [ RES MEM : 16.936653 GB ] [ VIRT MEM : 39.425262 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4218.232735 s ] [ CPU TIME: 254553.554153 s ] <<<<< ..
* Number of selectors 1310642
* 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 0.8883400161336856
Summary at N_det = 1310720
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.44573275
# PT2 -0.09311255 0.00017409
# rPT2 -0.09201886 0.00017204
#
# E+PT2 -263.53884530 0.00017409
# E+rPT2 -263.53775161 0.00017204
# ============ =============================
N_det = 1310720
N_states = 1
* State 1
< S^2 > = 2.422276801913102E-003
E = -263.445732751075
Variance = 0.748211855566856
PT norm = 0.109020419386468
PT2 = -9.311254601253552E-002
rPT2 = -9.201886028001116E-002
E+PT2 = -263.538845297087 +/- 1.740888720577073E-004
E+rPT2 = -263.537751611355 +/- 1.720440507772846E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.251540268716
Ven = -1032.48059058208
Vee = 296.668002723846
Vecp = 0.000000000000000E+000
T = 263.115314838446
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0947 -263.58352677
-0.0987 -263.60173780
-0.1052 -263.61116504
-0.1158 -263.61039987
-0.1317 -263.60655214
-0.1540 -263.60390491
-0.1870 -263.59878833
=========== ===================
* Number of unique beta determinants 386540
* Number of unique alpha determinants 383180
.. >>>>> [ RES MEM : 16.358711 GB ] [ VIRT MEM : 39.081985 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4360.595713 s ] [ CPU TIME: 263775.111026 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) 4.618586231023073
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -263.4457327512 0.002422 0.228E-03
2 -263.4475825409 0.002756 0.122E-04
3 -263.4476312514 0.002805 0.292E-05
4 -263.4476359887 0.002812 0.322E-06
5 -263.4476369641 0.002811 0.295E-07
6 -263.4476371391 0.002811 0.582E-08
7 -263.4476371732 0.002812 0.125E-08
8 -263.4476371806 0.002812 0.293E-09
9 -263.4476371823 0.002812 0.678E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 19.266052 GB ] [ VIRT MEM : 42.585609 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5551.419254 s ] [ CPU TIME: 342979.556966 s ] <<<<< ..
.. >>>>> [ RES MEM : 16.922329 GB ] [ VIRT MEM : 39.654446 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5551.673754 s ] [ CPU TIME: 342986.425891 s ] <<<<< ..
* Energy of state 1 -263.4476371823179
* S^2 of state 1 0.2811629189072698E-02
* Saved determinants 2621440
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 16.058655 GB ] [ VIRT MEM : 38.418125 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5586.642701 s ] [ CPU TIME: 343457.485499 s ] <<<<< ..
* Number of generators 2621055
.. >>>>> [ RES MEM : 16.058655 GB ] [ VIRT MEM : 38.418125 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5586.648803 s ] [ CPU TIME: 343457.924035 s ] <<<<< ..
* Number of selectors 2621055
* Number of comb teeth 100
* pt2_n_tasks_max 263
* PT2 Energy denominator -263.4476371823179
.. >>>>> [ RES MEM : 16.458710 GB ] [ VIRT MEM : 38.759937 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5590.750789 s ] [ CPU TIME: 343559.411472 s ] <<<<< ..
* Number of generators 2621055
.. >>>>> [ RES MEM : 16.458710 GB ] [ VIRT MEM : 38.759937 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5590.756534 s ] [ CPU TIME: 343559.417146 s ] <<<<< ..
* Number of selectors 2621055
* Number of comb teeth 100
* pt2_n_tasks_max 263
* Number of tasks 2898958
* Number of fragmented tasks 10557
* Number of threads for PT2 72
* Memory (Gb) 28.40677543673664
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.5405010520 0.138E-02 0.7520711926 0.0117545189 483.1598
4 -263.5393614224 0.138E-02 0.7404943840 0.0116548714 549.9317
5 -263.5401821450 0.132E-02 0.7486889079 0.0117388488 636.8997
6 -263.5400658405 0.103E-02 0.7462838319 0.0117402181 682.4578
7 -263.5394103619 0.109E-02 0.7401784151 0.0116673715 744.1396
8 -263.5402483863 0.128E-02 0.7479155877 0.0117661311 779.3953
9 -263.5400650108 0.119E-02 0.7462591508 0.0117454574 809.3427
10 -263.5398524910 0.109E-02 0.7443186968 0.0117208239 853.2328
12 -263.5399006313 0.847E-03 0.7445873012 0.0117272327 914.2898
13 -263.5396090264 0.833E-03 0.7417784258 0.0116951959 961.6203
14 -263.5397509477 0.798E-03 0.7431785668 0.0117063156 1029.5797
18 -263.5401411026 0.601E-03 0.7463802758 0.0117556991 1064.1023
19 -263.5401169678 0.535E-03 0.7456326975 0.0117602839 1171.0633
20 -263.5401255340 0.507E-03 0.7453822971 0.0117675055 1193.4644
21 -263.5400109465 0.496E-03 0.7442153785 0.0117553540 1216.9467
23 -263.5400136759 0.467E-03 0.7434263345 0.0117670926 1282.5295
26 -263.5400203110 0.419E-03 0.7433682860 0.0117697353 1417.1828
29 -263.5397749374 0.402E-03 0.7412544718 0.0117404084 1483.0976
30 -263.5397990555 0.389E-03 0.7416541097 0.0117405064 1502.4242
31 -263.5399407495 0.392E-03 0.7434094240 0.0117505835 1530.2869
32 -263.5399071616 0.381E-03 0.7429541136 0.0117484572 1605.7569
36 -263.5399288483 0.384E-03 0.7425520437 0.0117603518 1718.2177
40 -263.5398226159 0.350E-03 0.7418057448 0.0117443374 1768.5507
42 -263.5397503529 0.350E-03 0.7410707302 0.0117367119 1867.7098
43 -263.5396922853 0.347E-03 0.7404507867 0.0117315865 1902.0677
48 -263.5396450335 0.322E-03 0.7405342089 0.0117195884 1907.9107
50 -263.5398382161 0.334E-03 0.7422346947 0.0117424171 1942.3387
52 -263.5397598982 0.322E-03 0.7414414445 0.0117353522 1953.7267
53 -263.5397577368 0.316E-03 0.7415315911 0.0117343024 1983.8527
54 -263.5397650046 0.308E-03 0.7416363455 0.0117347454 1999.5317
55 -263.5397789801 0.303E-03 0.7418038469 0.0117356358 2023.3956
58 -263.5398450073 0.306E-03 0.7422140288 0.0117480223 2096.0368
61 -263.5397717344 0.300E-03 0.7417356066 0.0117368123 2104.0307
62 -263.5397503764 0.296E-03 0.7415914095 0.0117331419 2135.7787
63 -263.5397563545 0.291E-03 0.7415974823 0.0117342302 2184.0976
68 -263.5398122859 0.280E-03 0.7422387026 0.0117385377 2220.1856
71 -263.5397579224 0.268E-03 0.7418917471 0.0117307516 2294.2437
73 -263.5398417789 0.268E-03 0.7427101346 0.0117403901 2341.9928
84 -263.5399372913 0.233E-03 0.7435351531 0.0117521438 2361.5908
85 -263.5400043821 0.240E-03 0.7442061248 0.0117593294 2373.1647
87 -263.5399770676 0.235E-03 0.7438977236 0.0117566775 2457.1677
93 -263.5399682611 0.232E-03 0.7437991553 0.0117569227 2499.5589
96 -263.5399897207 0.230E-03 0.7439608018 0.0117600629 2512.6804
97 -263.5400208306 0.230E-03 0.7442659797 0.0117635166 2539.1662
100 -263.5400684189 0.228E-03 0.7446574809 0.0117687754 2552.4329
101 -263.5400746816 0.226E-03 0.7447568160 0.0117689010 2566.2376
103 -263.5400653074 0.222E-03 0.7446374888 0.0117681883 2568.8252
104 -263.5400847747 0.221E-03 0.7448528398 0.0117699192 2594.3557
105 -263.5400708192 0.219E-03 0.7446777706 0.0117689089 2629.5048
107 -263.5401185578 0.217E-03 0.7451898858 0.0117738931 2645.9428
110 -263.5400908233 0.214E-03 0.7449296070 0.0117710044 2694.3930
113 -263.5401280000 0.214E-03 0.7453309694 0.0117745721 2717.4836
115 -263.5401402096 0.211E-03 0.7454418561 0.0117755395 2724.8353
118 -263.5402185517 0.211E-03 0.7464075764 0.0117814146 2730.1588
119 -263.5402274831 0.209E-03 0.7465212742 0.0117820264 2731.5867
120 -263.5402108638 0.208E-03 0.7463407841 0.0117805212 2822.3268
124 -263.5401593074 0.198E-03 0.7458896015 0.0117741768 2829.6027
126 -263.5401546838 0.195E-03 0.7458297344 0.0117737750 2884.0717
129 -263.5400859058 0.195E-03 0.7451474002 0.0117665701 2901.8887
131 -263.5401391585 0.196E-03 0.7456684909 0.0117723065 2966.5977
138 -263.5401119078 0.187E-03 0.7453839219 0.0117696939 2970.8628
140 -263.5400821333 0.186E-03 0.7450943743 0.0117667435 2979.2700
141 -263.5400544703 0.179E-03 0.7449071642 0.0117628685 3013.0597
142 -263.5400407914 0.178E-03 0.7447566305 0.0117616730 3023.1810
143 -263.5400215679 0.178E-03 0.7445721467 0.0117596024 3026.5900
144 -263.5400164322 0.176E-03 0.7445348001 0.0117588089 3046.3016
146 -263.5400095983 0.174E-03 0.7444353075 0.0117584822 3047.7059
147 -263.5400025936 0.173E-03 0.7443661860 0.0117577572 3050.6596
148 -263.5399920217 0.172E-03 0.7442287706 0.0117571453 3085.5172
150 -263.5399645544 0.168E-03 0.7439940600 0.0117535123 3092.9043
152 -263.5399474425 0.166E-03 0.7438515469 0.0117512919 3111.9776
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 18.159744 GB ] [ VIRT MEM : 39.806377 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8720.222159 s ] [ CPU TIME: 565234.507361 s ] <<<<< ..
* Number of generators 2621055
.. >>>>> [ RES MEM : 18.159744 GB ] [ VIRT MEM : 39.806377 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8720.228104 s ] [ CPU TIME: 565234.513231 s ] <<<<< ..
* Number of selectors 2621055
* 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 0.8894381855198714
Summary at N_det = 2621440
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.44763718
# PT2 -0.09231026 0.00016582
# rPT2 -0.09123809 0.00016389
#
# E+PT2 -263.53994744 0.00016582
# E+rPT2 -263.53887528 0.00016389
# ============ =============================
N_det = 2621440
N_states = 1
* State 1
< S^2 > = 2.811629189072698E-003
E = -263.447637182318
Variance = 0.743851546906739
PT norm = 0.108403376038240
PT2 = -9.231026019320182E-002
rPT2 = -9.123809470657590E-002
E+PT2 = -263.539947442511 +/- 1.658188519150421E-004
E+rPT2 = -263.538875277024 +/- 1.638928986170756E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.251540268716
Ven = -1032.48010306113
Vee = 296.662615107357
Vecp = 0.000000000000000E+000
T = 263.118310502737
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0920 -263.67018372
-0.0947 -263.59838195
-0.0987 -263.60497107
-0.1052 -263.61144637
-0.1158 -263.61062624
-0.1317 -263.60702675
-0.1540 -263.60441471
=========== ===================
* Number of unique beta determinants 697911
* Number of unique alpha determinants 687058
.. >>>>> [ RES MEM : 17.836712 GB ] [ VIRT MEM : 40.174877 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9056.953957 s ] [ CPU TIME: 587588.910739 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) 9.014986991882324
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -263.4476371825 0.002812 0.231E-03
2 -263.4496222809 0.003322 0.121E-04
3 -263.4496654044 0.003369 0.303E-05
4 -263.4496696291 0.003377 0.155E-06
5 -263.4496702382 0.003376 0.144E-07
6 -263.4496703357 0.003375 0.379E-08
7 -263.4496703601 0.003376 0.101E-08
8 -263.4496703661 0.003376 0.222E-09
9 -263.4496703674 0.003376 0.497E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 23.104549 GB ] [ VIRT MEM : 46.617382 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11984.314063 s ] [ CPU TIME: 784343.752935 s ] <<<<< ..
.. >>>>> [ RES MEM : 18.260979 GB ] [ VIRT MEM : 40.599789 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11984.830354 s ] [ CPU TIME: 784350.494438 s ] <<<<< ..
* Energy of state 1 -263.4496703673866
* S^2 of state 1 0.3375540514035312E-02
* Saved determinants 5242880
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 17.439091 GB ] [ VIRT MEM : 38.888844 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12054.169999 s ] [ CPU TIME: 785262.970131 s ] <<<<< ..
* Number of generators 5241945
.. >>>>> [ RES MEM : 17.439091 GB ] [ VIRT MEM : 38.888844 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12054.181747 s ] [ CPU TIME: 785263.814354 s ] <<<<< ..
* Number of selectors 5241945
* Number of comb teeth 100
* pt2_n_tasks_max 525
* PT2 Energy denominator -263.4496703673866
.. >>>>> [ RES MEM : 18.220284 GB ] [ VIRT MEM : 39.552429 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12060.497347 s ] [ CPU TIME: 785479.746318 s ] <<<<< ..
* Number of generators 5241945
.. >>>>> [ RES MEM : 18.220284 GB ] [ VIRT MEM : 39.552429 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12060.508469 s ] [ CPU TIME: 785479.757355 s ] <<<<< ..
* Number of selectors 5241945
* Number of comb teeth 100
* pt2_n_tasks_max 525
* Number of tasks 5711437
* Number of fragmented tasks 10668
* Number of threads for PT2 72
* Memory (Gb) 33.15243412610143
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.5400607312 0.147E-02 0.7260287077 0.0115443464 979.6580
4 -263.5398380188 0.881E-03 0.7270642100 0.0114793096 1136.3130
5 -263.5398933970 0.777E-03 0.7270400734 0.0114960555 1209.9181
6 -263.5397196486 0.647E-03 0.7216954647 0.0115318320 1418.7370
7 -263.5397311384 0.562E-03 0.7222318289 0.0115239997 1534.2911
8 -263.5390528164 0.854E-03 0.7161515872 0.0114439950 1559.3931
9 -263.5395389632 0.885E-03 0.7212855572 0.0114862973 1742.4948
10 -263.5400873409 0.982E-03 0.7277006761 0.0115284050 1767.3852
11 -263.5400216609 0.888E-03 0.7282456846 0.0115081349 1848.0040
12 -263.5406019641 0.940E-03 0.7332665405 0.0115763070 1907.2638
13 -263.5404540573 0.876E-03 0.7326571088 0.0115484935 1936.2631
14 -263.5405971567 0.791E-03 0.7349527945 0.0115458273 2052.8651
15 -263.5405705202 0.736E-03 0.7339753485 0.0115543315 2100.8167
17 -263.5408935569 0.704E-03 0.7371994877 0.0115842971 2156.9491
18 -263.5409028095 0.663E-03 0.7367991938 0.0115918275 2356.0581
19 -263.5410489637 0.641E-03 0.7385367449 0.0116016552 2415.5481
20 -263.5412777690 0.650E-03 0.7406403106 0.0116282968 2427.1387
21 -263.5412268064 0.620E-03 0.7397195604 0.0116288799 2572.7091
23 -263.5412092145 0.544E-03 0.7398550373 0.0116220977 2689.5330
24 -263.5411906399 0.521E-03 0.7394877353 0.0116226891 2733.6547
27 -263.5410246189 0.470E-03 0.7376224097 0.0116094147 2853.6827
28 -263.5410730995 0.455E-03 0.7380660864 0.0116142947 2885.9540
29 -263.5410664979 0.434E-03 0.7379347189 0.0116145029 3048.7911
30 -263.5410933369 0.420E-03 0.7381279387 0.0116181219 3131.5822
32 -263.5409734530 0.406E-03 0.7368040823 0.0116083515 3241.2391
34 -263.5411470869 0.490E-03 0.7384885629 0.0116273650 3388.9771
35 -263.5412925253 0.494E-03 0.7399604846 0.0116416060 3447.7210
40 -263.5412905045 0.449E-03 0.7401082473 0.0116407675 3545.3400
41 -263.5412222320 0.444E-03 0.7393396898 0.0116350746 3572.2834
42 -263.5412267082 0.431E-03 0.7393571944 0.0116352323 3626.5097
43 -263.5412399841 0.421E-03 0.7393938554 0.0116377237 3733.1292
44 -263.5412852716 0.414E-03 0.7399317471 0.0116416403 3786.3544
45 -263.5413208659 0.392E-03 0.7402387446 0.0116456164 3862.1280
47 -263.5412133506 0.368E-03 0.7389023113 0.0116384487 3887.8316
49 -263.5411457985 0.357E-03 0.7385508293 0.0116276547 4006.8059
50 -263.5412489594 0.331E-03 0.7396756761 0.0116362479 4021.1260
52 -263.5411372513 0.340E-03 0.7388305765 0.0116211289 4104.7252
54 -263.5411872133 0.328E-03 0.7392853790 0.0116270815 4201.3392
58 -263.5411007202 0.305E-03 0.7382611921 0.0116201208 4268.9952
60 -263.5410690823 0.296E-03 0.7377798871 0.0116192683 4309.8781
61 -263.5410826501 0.291E-03 0.7378146615 0.0116217400 4360.2092
62 -263.5411730688 0.300E-03 0.7385680656 0.0116332479 4392.1831
63 -263.5411507756 0.296E-03 0.7384887508 0.0116287975 4438.7325
68 -263.5411702939 0.283E-03 0.7388437379 0.0116281767 4471.3310
69 -263.5411761012 0.278E-03 0.7389919081 0.0116271893 4588.0593
76 -263.5411929508 0.266E-03 0.7390520380 0.0116311682 4596.6981
77 -263.5411730895 0.263E-03 0.7387830492 0.0116303045 4646.9580
78 -263.5411453983 0.261E-03 0.7384682084 0.0116279898 4667.0171
79 -263.5411205418 0.259E-03 0.7382492534 0.0116248201 4668.3814
80 -263.5410996086 0.257E-03 0.7379934952 0.0116231000 4718.5680
81 -263.5411425023 0.257E-03 0.7384167953 0.0116278890 4744.8601
84 -263.5411891137 0.232E-03 0.7389472198 0.0116313274 4795.8514
86 -263.5411908850 0.233E-03 0.7389988975 0.0116311110 4845.9769
87 -263.5411485076 0.234E-03 0.7386047768 0.0116262060 4849.0200
88 -263.5411725303 0.232E-03 0.7388929130 0.0116284046 4857.7839
89 -263.5411474056 0.231E-03 0.7385771469 0.0116266055 4909.8430
90 -263.5411253208 0.230E-03 0.7383672613 0.0116241521 4945.6022
92 -263.5411126441 0.222E-03 0.7382590242 0.0116228755 4990.2115
93 -263.5411021236 0.219E-03 0.7381449473 0.0116218055 5025.4941
94 -263.5410906487 0.217E-03 0.7380512574 0.0116203755 5027.0272
95 -263.5410884910 0.215E-03 0.7380228487 0.0116202092 5041.1359
97 -263.5411077235 0.212E-03 0.7382943688 0.0116213677 5063.5911
98 -263.5411258658 0.210E-03 0.7384976171 0.0116227843 5112.0804
100 -263.5410869172 0.207E-03 0.7380586412 0.0116199511 5122.6410
103 -263.5411030312 0.207E-03 0.7381529144 0.0116224082 5162.2718
104 -263.5411049321 0.205E-03 0.7382044254 0.0116222297 5203.7825
105 -263.5410858475 0.204E-03 0.7379623537 0.0116207827 5241.9917
106 -263.5410729057 0.202E-03 0.7378406106 0.0116193858 5255.4448
107 -263.5410519573 0.202E-03 0.7376340646 0.0116172222 5276.1775
109 -263.5410125545 0.198E-03 0.7373422736 0.0116113949 5316.0508
110 -263.5410361046 0.197E-03 0.7375194541 0.0116145567 5334.0054
111 -263.5410185265 0.196E-03 0.7373563303 0.0116124115 5362.6265
113 -263.5410330729 0.194E-03 0.7375440594 0.0116132361 5380.4711
114 -263.5410441557 0.193E-03 0.7375506108 0.0116155877 5395.3999
115 -263.5410291377 0.191E-03 0.7373767132 0.0116144382 5419.3417
117 -263.5410221847 0.189E-03 0.7373536244 0.0116132612 5425.6137
119 -263.5410490811 0.180E-03 0.7374771096 0.0116185407 5466.1991
120 -263.5410266790 0.180E-03 0.7372781624 0.0116158054 5522.4935
123 -263.5410421953 0.176E-03 0.7374822663 0.0116170455 5561.7516
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 20.087185 GB ] [ VIRT MEM : 41.086674 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17650.856367 s ] [ CPU TIME: 1174679.019076 s ] <<<<< ..
* Number of generators 5241945
.. >>>>> [ RES MEM : 20.087185 GB ] [ VIRT MEM : 41.086674 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17650.868729 s ] [ CPU TIME: 1174679.030802 s ] <<<<< ..
* Number of selectors 5241945
* 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 0.8906956772753070
Summary at N_det = 5242880
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.44967037
# PT2 -0.09137183 0.00017600
# rPT2 -0.09032255 0.00017398
#
# E+PT2 -263.54104220 0.00017600
# E+rPT2 -263.53999291 0.00017398
# ============ =============================
N_det = 5242880
N_states = 1
* State 1
< S^2 > = 3.375540514035312E-003
E = -263.449670367387
Variance = 0.737482266282834
PT norm = 0.107782399051937
PT2 = -9.137182795699023E-002
rPT2 = -9.032254681684324E-002
E+PT2 = -263.541042195344 +/- 1.760013548720402E-004
E+rPT2 = -263.539992914203 +/- 1.739802187468609E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.251540268716
Ven = -1032.48083276851
Vee = 296.657625101944
Vecp = 0.000000000000000E+000
T = 263.121997030462
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0912 -263.65025240
-0.0920 -263.65910326
-0.0947 -263.61041934
-0.0987 -263.60914978
-0.1052 -263.61279674
-0.1158 -263.61140301
-0.1317 -263.60772445
=========== ===================
* Number of unique beta determinants 1223104
* Number of unique alpha determinants 1206290
.. >>>>> [ RES MEM : 20.169144 GB ] [ VIRT MEM : 42.393715 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18713.606954 s ] [ CPU TIME: 1247004.584460 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) 17.51961362734437
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -263.4496703683 0.003376 0.241E-03
2 -263.4517707872 0.003959 0.133E-04
3 -263.4518177346 0.004017 0.330E-05
4 -263.4518222630 0.004029 0.150E-06
5 -263.4518228694 0.004030 0.135E-07
6 -263.4518229584 0.004030 0.353E-08
7 -263.4518229809 0.004030 0.988E-09
8 -263.4518229869 0.004030 0.222E-09
9 -263.4518229882 0.004030 0.496E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 30.716854 GB ] [ VIRT MEM : 55.291721 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28073.744419 s ] [ CPU TIME: 1887510.460438 s ] <<<<< ..
.. >>>>> [ RES MEM : 21.029598 GB ] [ VIRT MEM : 43.258503 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28074.698976 s ] [ CPU TIME: 1887516.617023 s ] <<<<< ..
* Energy of state 1 -263.4518229881792
* S^2 of state 1 0.4030404873276195E-02
* Saved determinants 10485760
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 19.518753 GB ] [ VIRT MEM : 39.868057 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28214.126990 s ] [ CPU TIME: 1889270.323630 s ] <<<<< ..
* Number of generators 10483225
.. >>>>> [ RES MEM : 19.518753 GB ] [ VIRT MEM : 39.868057 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28214.149999 s ] [ CPU TIME: 1889271.976445 s ] <<<<< ..
* Number of selectors 10483225
* Number of comb teeth 100
* pt2_n_tasks_max 870
* PT2 Energy denominator -263.4518229881792
.. >>>>> [ RES MEM : 21.085701 GB ] [ VIRT MEM : 41.199440 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28223.947980 s ] [ CPU TIME: 1889644.786555 s ] <<<<< ..
* Number of generators 10483225
.. >>>>> [ RES MEM : 21.085701 GB ] [ VIRT MEM : 41.199440 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28223.969894 s ] [ CPU TIME: 1889644.808357 s ] <<<<< ..
* Number of selectors 10483225
* Number of comb teeth 100
* pt2_n_tasks_max 870
* Number of tasks 11191858
* Number of fragmented tasks 10741
* Number of threads for PT2 72
* Memory (Gb) 33.69769572373480
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.5417567927 0.217E-02 0.7249622860 0.0114480912 1756.5589
4 -263.5411699756 0.164E-02 0.7168609664 0.0114243211 2148.5865
5 -263.5422407305 0.167E-02 0.7307309054 0.0114970699 2490.2264
6 -263.5419983320 0.137E-02 0.7272697213 0.0114962171 2705.9362
7 -263.5422377316 0.118E-02 0.7320193427 0.0114825535 3034.7162
8 -263.5418353674 0.108E-02 0.7290061677 0.0114222777 3311.0492
9 -263.5420712735 0.963E-03 0.7309345515 0.0114536596 3514.5720
10 -263.5421017171 0.859E-03 0.7306303781 0.0114637108 3568.7412
11 -263.5421516899 0.812E-03 0.7319881895 0.0114529340 3757.7683
12 -263.5420414770 0.729E-03 0.7304998068 0.0114450278 3970.3230
14 -263.5419172606 0.630E-03 0.7292599227 0.0114283316 4216.1922
15 -263.5416506468 0.616E-03 0.7266532060 0.0113991351 4264.1040
16 -263.5417014483 0.573E-03 0.7265063967 0.0114134027 4373.9290
17 -263.5419950606 0.615E-03 0.7298362655 0.0114399922 4532.5982
18 -263.5420245411 0.613E-03 0.7304879106 0.0114364690 4588.0199
19 -263.5418628621 0.602E-03 0.7292449426 0.0114165396 4807.7442
20 -263.5420225363 0.593E-03 0.7304540339 0.0114393833 5105.1691
21 -263.5422825307 0.599E-03 0.7331925758 0.0114629038 5127.0706
23 -263.5419013607 0.634E-03 0.7295586727 0.0114213400 5243.9363
24 -263.5417078531 0.642E-03 0.7276125949 0.0114014945 5444.4162
27 -263.5418708334 0.579E-03 0.7287505273 0.0114228509 5658.7712
28 -263.5417397005 0.573E-03 0.7276184488 0.0114063203 5913.9093
29 -263.5417816034 0.555E-03 0.7282078923 0.0114085189 5950.4202
30 -263.5418592045 0.538E-03 0.7288433144 0.0114186963 6284.3463
32 -263.5418273585 0.504E-03 0.7280946333 0.0114214666 6445.0263
33 -263.5416544021 0.474E-03 0.7264449330 0.0114027557 6553.9662
34 -263.5416437119 0.460E-03 0.7259467361 0.0114074441 6827.4802
37 -263.5416656119 0.448E-03 0.7258519775 0.0114133017 6987.2613
38 -263.5416274102 0.393E-03 0.7254486137 0.0114089990 7083.5917
40 -263.5416782660 0.388E-03 0.7258284837 0.0114168168 7191.4293
41 -263.5417002436 0.373E-03 0.7262167317 0.0114164288 7259.0472
42 -263.5417029325 0.364E-03 0.7263092656 0.0114155682 7298.3762
43 -263.5417017658 0.356E-03 0.7260844516 0.0114187589 7480.1523
44 -263.5417368670 0.349E-03 0.7264810518 0.0114215567 7518.4202
46 -263.5417170050 0.334E-03 0.7265790613 0.0114157975 7630.1572
47 -263.5417448489 0.328E-03 0.7267766967 0.0114199788 7886.6232
49 -263.5416953263 0.320E-03 0.7261958699 0.0114154534 7922.4442
50 -263.5417819477 0.331E-03 0.7270361131 0.0114250193 8047.3232
53 -263.5418308120 0.306E-03 0.7273347581 0.0114323599 8268.7981
55 -263.5418784889 0.309E-03 0.7277044130 0.0114384684 8278.9246
56 -263.5418589551 0.302E-03 0.7275265718 0.0114366460 8425.5432
59 -263.5418503704 0.289E-03 0.7272514003 0.0114381310 8431.4350
60 -263.5417997082 0.279E-03 0.7268468111 0.0114315589 8575.3986
61 -263.5418178826 0.275E-03 0.7269753990 0.0114341908 8589.6486
64 -263.5417845113 0.265E-03 0.7265952584 0.0114313040 8642.6462
65 -263.5417301337 0.266E-03 0.7260995157 0.0114251686 8745.7562
67 -263.5416857817 0.264E-03 0.7254265886 0.0114244613 8809.6803
68 -263.5417170023 0.262E-03 0.7258314716 0.0114264506 8921.3602
70 -263.5416852161 0.260E-03 0.7256294001 0.0114213894 8989.2262
71 -263.5416327143 0.261E-03 0.7251143762 0.0114160062 9015.9823
73 -263.5416545161 0.261E-03 0.7253556330 0.0114186414 9022.1562
76 -263.5416721638 0.252E-03 0.7255383834 0.0114198886 9042.3572
77 -263.5416753242 0.248E-03 0.7255279266 0.0114205129 9114.1812
78 -263.5416166254 0.245E-03 0.7248660674 0.0114159565 9199.3843
80 -263.5415951210 0.240E-03 0.7245850268 0.0114146903 9241.9232
81 -263.5415949085 0.237E-03 0.7245544588 0.0114149411 9272.9342
82 -263.5415764697 0.235E-03 0.7243538815 0.0114132016 9314.9632
83 -263.5415625841 0.232E-03 0.7241340827 0.0114128172 9320.6351
84 -263.5415335201 0.231E-03 0.7238059238 0.0114103237 9391.8673
85 -263.5415545208 0.229E-03 0.7240467378 0.0114119108 9406.4435
86 -263.5415956597 0.225E-03 0.7244463269 0.0114159654 9457.1524
87 -263.5416372879 0.226E-03 0.7249109361 0.0114194476 9509.0412
89 -263.5416409495 0.221E-03 0.7250121493 0.0114189855 9538.4872
90 -263.5416169093 0.220E-03 0.7247356832 0.0114168457 9574.6934
91 -263.5415956422 0.219E-03 0.7245442133 0.0114143157 9624.7622
92 -263.5416164727 0.216E-03 0.7246347358 0.0114180573 9672.2033
93 -263.5416380147 0.215E-03 0.7248537477 0.0114204692 9697.4687
94 -263.5416282129 0.213E-03 0.7247166284 0.0114199285 9752.7552
95 -263.5416146606 0.211E-03 0.7245841153 0.0114183281 9769.6395
96 -263.5416275452 0.209E-03 0.7246538779 0.0114203039 9818.4501
97 -263.5416805192 0.214E-03 0.7252390563 0.0114252528 9839.5616
98 -263.5416898464 0.212E-03 0.7253614889 0.0114256819 9882.0532
101 -263.5417490029 0.209E-03 0.7259938638 0.0114314263 9912.5592
103 -263.5417578419 0.205E-03 0.7261418756 0.0114312385 9985.3652
104 -263.5417329800 0.205E-03 0.7258879502 0.0114285314 10082.3033
105 -263.5417486125 0.203E-03 0.7260797147 0.0114297902 10158.3529
107 -263.5418329975 0.201E-03 0.7269517648 0.0114378507 10189.2734
109 -263.5418231161 0.197E-03 0.7267975684 0.0114374883 10196.6262
110 -263.5418099287 0.196E-03 0.7267238227 0.0114352742 10211.2032
111 -263.5418105422 0.194E-03 0.7267501146 0.0114350725 10256.0912
112 -263.5418082662 0.192E-03 0.7267119743 0.0114349246 10257.7563
113 -263.5418034651 0.191E-03 0.7266202230 0.0114348511 10332.9693
114 -263.5418220100 0.190E-03 0.7268165376 0.0114367252 10433.8344
115 -263.5418094462 0.189E-03 0.7266005607 0.0114365403 10459.3371
120 -263.5418762814 0.182E-03 0.7273545875 0.0114429418 10562.1542
122 -263.5418888243 0.179E-03 0.7274608348 0.0114446578 10584.8192
123 -263.5418859200 0.178E-03 0.7274102711 0.0114445384 10617.3205
124 -263.5419004662 0.177E-03 0.7275517804 0.0114462568 10671.2971
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 25.943401 GB ] [ VIRT MEM : 45.872131 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38941.110745 s ] [ CPU TIME: 2654311.071925 s ] <<<<< ..
* Number of generators 10483225
.. >>>>> [ RES MEM : 25.943401 GB ] [ VIRT MEM : 45.872131 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38941.134055 s ] [ CPU TIME: 2654311.095121 s ] <<<<< ..
* Number of selectors 10483225
* 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 0.8923415729633519
Summary at N_det = 10485760
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.45182299
# PT2 -0.09007748 0.00017673
# rPT2 -0.08905810 0.00017473
#
# E+PT2 -263.54190047 0.00017673
# E+rPT2 -263.54088108 0.00017473
# ============ =============================
N_det = 10485760
N_states = 1
* State 1
< S^2 > = 4.030404873276195E-003
E = -263.451822988179
Variance = 0.727551780390435
PT norm = 0.106987180548049
PT2 = -9.007747802311017E-002
rPT2 = -8.905809618392552E-002
E+PT2 = -263.541900466202 +/- 1.767303123809854E-004
E+rPT2 = -263.540881084363 +/- 1.747303044452793E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.251540268716
Ven = -1032.48173454535
Vee = 296.652464649171
Vecp = 0.000000000000000E+000
T = 263.125906639280
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0903 -263.60343690
-0.0912 -263.62170987
-0.0920 -263.63479640
-0.0947 -263.61368329
-0.0987 -263.61082287
-0.1052 -263.61322730
-0.1158 -263.61173590
=========== ===================
* Number of unique beta determinants 2114898
* Number of unique alpha determinants 2102227
.. >>>>> [ RES MEM : 24.547699 GB ] [ VIRT MEM : 46.469769 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 43023.726393 s ] [ CPU TIME: 2929738.486328 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) 34.06036151573062
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -263.4518229884 0.004030 0.316E-03
2 -263.4545964018 0.004790 0.214E-04
3 -263.4546666672 0.004880 0.515E-05
4 -263.4546740650 0.004900 0.245E-06
5 -263.4546750854 0.004902 0.249E-07
6 -263.4546752564 0.004902 0.726E-08
7 -263.4546753037 0.004903 0.208E-08
8 -263.4546753162 0.004903 0.457E-09
9 -263.4546753189 0.004903 0.102E-09
10 -263.4546753194 0.004903 0.227E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 44.831177 GB ] [ VIRT MEM : 70.475330 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 83263.767689 s ] [ CPU TIME: 5649865.196334 s ] <<<<< ..
.. >>>>> [ RES MEM : 24.362549 GB ] [ VIRT MEM : 46.254120 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 83265.855351 s ] [ CPU TIME: 5649872.638014 s ] <<<<< ..
* Energy of state 1 -263.4546753194144
* S^2 of state 1 0.4902819115516176E-02
* Saved determinants 20971520
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 23.234001 GB ] [ VIRT MEM : 41.859093 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 83544.490381 s ] [ CPU TIME: 5653383.642383 s ] <<<<< ..
* Number of generators 20964926
.. >>>>> [ RES MEM : 23.234001 GB ] [ VIRT MEM : 41.859093 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 83544.535873 s ] [ CPU TIME: 5653386.910175 s ] <<<<< ..
* Number of selectors 20964926
* Number of comb teeth 100
* pt2_n_tasks_max 870
* PT2 Energy denominator -263.4546753194144
.. >>>>> [ RES MEM : 26.363701 GB ] [ VIRT MEM : 44.519089 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 83563.989469 s ] [ CPU TIME: 5654246.590381 s ] <<<<< ..
* Number of generators 20964926
.. >>>>> [ RES MEM : 26.363701 GB ] [ VIRT MEM : 44.519089 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 83564.032931 s ] [ CPU TIME: 5654246.633681 s ] <<<<< ..
* Number of selectors 20964926
* Number of comb teeth 100
* pt2_n_tasks_max 870
* Number of tasks 21681179
* Number of fragmented tasks 10893
* Number of threads for PT2 72
* Memory (Gb) 34.76282016940415
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.5413416401 0.116E-02 0.7046814505 0.0109502147 3045.0562
4 -263.5417095549 0.724E-03 0.7070435054 0.0109974581 3327.7213
5 -263.5416302090 0.674E-03 0.7033147947 0.0110402388 3905.0438
6 -263.5417619611 0.586E-03 0.7027205327 0.0110848082 4428.0184
7 -263.5423296405 0.769E-03 0.7083172114 0.0111387887 4831.4419
8 -263.5425343787 0.716E-03 0.7115858584 0.0111403920 5578.9771
9 -263.5424850467 0.642E-03 0.7103262079 0.0111450146 5935.8891
11 -263.5425054121 0.656E-03 0.7093396339 0.0111576451 6052.4254
12 -263.5422553799 0.566E-03 0.7063145382 0.0111410536 6489.3650
14 -263.5420630045 0.477E-03 0.7052085919 0.0111159530 6918.9125
15 -263.5422124762 0.468E-03 0.7068564118 0.0111302989 7203.1272
18 -263.5424908262 0.474E-03 0.7084621724 0.0111748997 7434.8974
19 -263.5424929936 0.475E-03 0.7087282737 0.0111706664 7937.2360
20 -263.5423968794 0.461E-03 0.7079706696 0.0111586158 8352.5632
22 -263.5424993277 0.445E-03 0.7092294338 0.0111680429 8442.7493
24 -263.5425938198 0.413E-03 0.7100421180 0.0111774753 8911.0441
26 -263.5424580853 0.405E-03 0.7094899331 0.0111519424 9140.4482
27 -263.5424426849 0.390E-03 0.7089826193 0.0111544932 9339.7692
28 -263.5425089184 0.382E-03 0.7093346926 0.0111654270 9591.9698
29 -263.5424428199 0.374E-03 0.7087874903 0.0111569976 10100.7602
30 -263.5426012940 0.395E-03 0.7102295566 0.0111751273 10394.3341
32 -263.5426686711 0.376E-03 0.7110543355 0.0111806523 10754.2281
34 -263.5427935067 0.373E-03 0.7123919041 0.0111926232 11135.0689
35 -263.5428115140 0.362E-03 0.7126673782 0.0111933563 11234.1032
37 -263.5427955164 0.338E-03 0.7124096040 0.0111933009 11481.5341
38 -263.5428320627 0.331E-03 0.7127888374 0.0111966960 11608.7125
40 -263.5429644658 0.298E-03 0.7141156295 0.0112113316 11748.5195
41 -263.5428396627 0.317E-03 0.7128862478 0.0111980399 11971.7920
42 -263.5429029135 0.309E-03 0.7134058072 0.0112055574 12257.2201
43 -263.5429139991 0.302E-03 0.7133816093 0.0112089905 12495.2786
44 -263.5429439981 0.297E-03 0.7136691107 0.0112119683 12535.9301
45 -263.5429795962 0.285E-03 0.7140470768 0.0112148486 12924.2523
49 -263.5428989313 0.275E-03 0.7128153897 0.0112133607 13375.4011
53 -263.5428783647 0.252E-03 0.7129968564 0.0112058047 13600.5991
54 -263.5428965614 0.248E-03 0.7130471670 0.0112094372 13740.0442
56 -263.5429683312 0.261E-03 0.7137819097 0.0112164139 13941.3742
59 -263.5429596727 0.251E-03 0.7137312860 0.0112149480 14037.4794
60 -263.5429530286 0.247E-03 0.7136746792 0.0112140058 14271.3758
61 -263.5428870834 0.251E-03 0.7130517099 0.0112064527 14311.1602
64 -263.5429676403 0.270E-03 0.7138971971 0.0112141909 14388.6911
65 -263.5429149277 0.271E-03 0.7134231798 0.0112081238 14569.0561
67 -263.5429091094 0.263E-03 0.7133164515 0.0112082620 14811.9491
70 -263.5429208411 0.254E-03 0.7136464640 0.0112054857 14846.5011
71 -263.5429019341 0.251E-03 0.7135335527 0.0112026089 14855.0511
72 -263.5429614646 0.255E-03 0.7141720004 0.0112085710 14930.6014
73 -263.5429685949 0.252E-03 0.7142714574 0.0112089959 15102.3782
75 -263.5430056751 0.243E-03 0.7146561333 0.0112119185 15129.2381
76 -263.5429968843 0.240E-03 0.7145798491 0.0112109370 15174.4982
77 -263.5430041055 0.237E-03 0.7145582857 0.0112129309 15275.1417
78 -263.5429849364 0.234E-03 0.7143020795 0.0112115739 15394.5931
80 -263.5429879479 0.230E-03 0.7144239604 0.0112111123 15503.1833
81 -263.5429489433 0.231E-03 0.7140539117 0.0112067969 15524.1551
82 -263.5429393423 0.228E-03 0.7139189968 0.0112065476 15616.4303
84 -263.5429890938 0.225E-03 0.7143508318 0.0112123276 15747.8431
85 -263.5430031542 0.223E-03 0.7144466382 0.0112142492 15776.4359
86 -263.5430023466 0.221E-03 0.7144080711 0.0112145677 15917.5170
87 -263.5429864559 0.219E-03 0.7142340526 0.0112127117 15978.0371
89 -263.5429522861 0.224E-03 0.7138864239 0.0112088810 16049.9469
90 -263.5429669161 0.222E-03 0.7141195634 0.0112095521 16164.2703
91 -263.5429583346 0.220E-03 0.7139820433 0.0112091261 16251.5921
92 -263.5430169721 0.225E-03 0.7144731724 0.0112162707 16312.8311
93 -263.5430229577 0.223E-03 0.7145325780 0.0112166404 16314.7209
94 -263.5430850169 0.219E-03 0.7150420888 0.0112241599 16332.0370
95 -263.5430653434 0.217E-03 0.7148016301 0.0112224717 16335.4631
96 -263.5430851688 0.216E-03 0.7150723623 0.0112237737 16426.3441
97 -263.5430773530 0.214E-03 0.7149818736 0.0112231860 16526.7664
98 -263.5430986844 0.213E-03 0.7151943584 0.0112252300 16545.9391
100 -263.5430992645 0.211E-03 0.7151796830 0.0112253006 16610.4291
101 -263.5430747696 0.210E-03 0.7149356990 0.0112228498 16622.0412
103 -263.5430045333 0.202E-03 0.7143654539 0.0112142237 16740.1051
104 -263.5430187530 0.200E-03 0.7145221876 0.0112155897 16853.6254
105 -263.5430012219 0.199E-03 0.7143530570 0.0112135860 16943.5721
106 -263.5430017135 0.197E-03 0.7142986143 0.0112141655 16948.6901
107 -263.5430184884 0.196E-03 0.7144379144 0.0112160557 16962.2221
109 -263.5430321346 0.192E-03 0.7144857846 0.0112181652 17034.5301
110 -263.5430496751 0.191E-03 0.7146583311 0.0112200106 17082.1571
111 -263.5430649533 0.190E-03 0.7148937324 0.0112204964 17186.6971
112 -263.5430747314 0.189E-03 0.7149823398 0.0112217053 17209.7434
113 -263.5430811674 0.187E-03 0.7151090627 0.0112215194 17262.9062
114 -263.5430741990 0.186E-03 0.7150223925 0.0112210787 17398.7406
115 -263.5430712816 0.184E-03 0.7149704374 0.0112209835 17433.2401
117 -263.5431127511 0.184E-03 0.7152957657 0.0112260372 17462.1881
118 -263.5431288776 0.183E-03 0.7154742831 0.0112275845 17506.1501
120 -263.5431620575 0.181E-03 0.7157990549 0.0112313796 17717.9820
123 -263.5431700667 0.177E-03 0.7158521512 0.0112328343 17799.3388
124 -263.5431527848 0.177E-03 0.7156164335 0.0112320034 17916.2241
125 -263.5431780385 0.177E-03 0.7159462500 0.0112338928 17974.7536
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 27.608932 GB ] [ VIRT MEM : 45.581470 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 101623.802105 s ] [ CPU TIME: 6940322.094893 s ] <<<<< ..
* Number of generators 20964926
.. >>>>> [ RES MEM : 27.608932 GB ] [ VIRT MEM : 45.581470 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 101623.847657 s ] [ CPU TIME: 6940322.140275 s ] <<<<< ..
* Number of selectors 20964926
* 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 0.8943692315970899
Summary at N_det = 20971520
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.45467532
# PT2 -0.08850272 0.00017730
# rPT2 -0.08751953 0.00017533
#
# E+PT2 -263.54317804 0.00017730
# E+rPT2 -263.54219485 0.00017533
# ============ =============================
N_det = 20971520
N_states = 1
* State 1
< S^2 > = 4.902819115516176E-003
E = -263.454675319414
Variance = 0.715946250005745
PT norm = 0.105990060056565
PT2 = -8.850271911079351E-002
rPT2 = -8.751953404473392E-002
E+PT2 = -263.543178038525 +/- 1.772983442938892E-004
E+rPT2 = -263.542194853459 +/- 1.753287202405466E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.251540268716
Ven = -1032.48410983161
Vee = 296.646419689661
Vecp = 0.000000000000000E+000
T = 263.131474553820
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0891 -263.61692727
-0.0903 -263.61112865
-0.0912 -263.61802726
-0.0920 -263.62609257
-0.0947 -263.61543571
-0.0987 -263.61224882
-0.1052 -263.61366176
=========== ===================
* Number of unique beta determinants 3474418
* Number of unique alpha determinants 3462178
.. >>>>> [ RES MEM : 33.259762 GB ] [ VIRT MEM : 53.736126 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 118129.677208 s ] [ CPU TIME: 8053389.184977 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 41942721
* Number of threads for diagonalization 72
* Memory(Gb) 65.88867154344916
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -263.4546752892 0.004903 0.555E-03
2 -263.4595166335 0.006043 0.551E-04
3 -263.4596593324 0.006203 0.114E-04
4 -263.4596779266 0.006253 0.559E-06
5 -263.4596804944 0.006258 0.733E-07
6 -263.4596809858 0.006259 0.206E-07
7 -263.4596811155 0.006260 0.557E-08
8 -263.4596811496 0.006261 0.137E-08
9 -263.4596811578 0.006260 0.331E-09
10 -263.4596811597 0.006260 0.745E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 73.419178 GB ] [ VIRT MEM : 101.359871 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 281862.310933 s ] [ CPU TIME: ************** s ] <<<<< ..
.. >>>>> [ RES MEM : 32.482250 GB ] [ VIRT MEM : 52.922352 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 281866.320491 s ] [ CPU TIME: ************** s ] <<<<< ..
* Energy of state 1 -263.4596811596826
* S^2 of state 1 0.6260387514753195E-02
* Saved determinants 41942721
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 30.282925 GB ] [ VIRT MEM : 45.601761 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 282428.749287 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41928764
.. >>>>> [ RES MEM : 30.282925 GB ] [ VIRT MEM : 45.601761 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 282428.842677 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41928764
* Number of comb teeth 100
* pt2_n_tasks_max 870
* PT2 Energy denominator -263.4596811596826
.. >>>>> [ RES MEM : 36.848450 GB ] [ VIRT MEM : 51.230026 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 282466.499831 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41928764
.. >>>>> [ RES MEM : 36.848450 GB ] [ VIRT MEM : 51.230026 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 282466.590466 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41928764
* Number of comb teeth 100
* pt2_n_tasks_max 870
* Number of tasks 42657931
* Number of fragmented tasks 11174
* Number of threads for PT2 72
* Memory (Gb) 36.89305710151792
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.5452558846 0.244E-02 0.6933149089 0.0108421770 4872.1437
4 -263.5454336634 0.152E-02 0.6952070805 0.0108461593 5864.0497
5 -263.5448758935 0.135E-02 0.6905032838 0.0107778686 6748.4245
6 -263.5451184270 0.119E-02 0.6912600750 0.0108333206 7759.4307
7 -263.5458442812 0.131E-02 0.6983334154 0.0109091414 8496.4447
8 -263.5460936489 0.116E-02 0.7004757499 0.0109425570 9425.2125
9 -263.5456646770 0.117E-02 0.6975059030 0.0108766975 10128.0492
10 -263.5454330746 0.107E-02 0.6967916396 0.0108290308 10662.7064
12 -263.5456186851 0.874E-03 0.7000822412 0.0108317129 11203.8807
13 -263.5453894139 0.836E-03 0.6972902670 0.0108169995 11417.9421
14 -263.5453070644 0.777E-03 0.6969151372 0.0108018476 12088.2453
15 -263.5452257280 0.703E-03 0.6949700332 0.0108108738 12550.4037
16 -263.5451686007 0.659E-03 0.6951451999 0.0107954970 12706.5482
17 -263.5450649054 0.669E-03 0.6940094289 0.0107851323 12806.5200
18 -263.5452347835 0.654E-03 0.6952793767 0.0108085668 13226.5507
19 -263.5450738263 0.639E-03 0.6935244291 0.0107962833 13938.1118
20 -263.5448764573 0.607E-03 0.6914262409 0.0107780754 14529.9431
21 -263.5451670647 0.648E-03 0.6941723342 0.0108108756 15137.0001
23 -263.5452732105 0.624E-03 0.6945404765 0.0108321303 15160.8091
24 -263.5454518002 0.624E-03 0.6960718224 0.0108540529 15568.0429
25 -263.5455824719 0.612E-03 0.6973181580 0.0108690823 15796.9050
26 -263.5455147097 0.584E-03 0.6968822679 0.0108607157 15961.8694
27 -263.5455794157 0.565E-03 0.6974276401 0.0108683854 16603.7946
28 -263.5454731753 0.555E-03 0.6963876849 0.0108572132 17170.9933
29 -263.5455744895 0.545E-03 0.6971262988 0.0108713385 17717.5622
30 -263.5455279724 0.515E-03 0.6965982110 0.0108673612 18313.9338
31 -263.5454575511 0.503E-03 0.6958069225 0.0108622414 18517.0820
32 -263.5453315486 0.503E-03 0.6946917516 0.0108468432 18958.2059
33 -263.5452748053 0.516E-03 0.6946437548 0.0108354975 19174.9179
34 -263.5452559106 0.500E-03 0.6945084150 0.0108325253 19705.6088
35 -263.5452239445 0.479E-03 0.6939376097 0.0108330981 19973.8371
36 -263.5452911290 0.471E-03 0.6948286622 0.0108373876 20180.5300
37 -263.5453215405 0.459E-03 0.6951761271 0.0108401323 20567.0537
40 -263.5454925069 0.423E-03 0.6963538803 0.0108649316 20785.4859
41 -263.5454108429 0.421E-03 0.6953982636 0.0108583715 21208.9378
42 -263.5454545818 0.413E-03 0.6958375755 0.0108622174 21637.9882
43 -263.5454823562 0.423E-03 0.6962657922 0.0108620149 22093.1144
44 -263.5454426059 0.415E-03 0.6957905548 0.0108584026 22401.4341
45 -263.5454892781 0.408E-03 0.6962766144 0.0108628680 22407.8241
46 -263.5453477315 0.404E-03 0.6947535523 0.0108509176 22777.2758
47 -263.5454596194 0.408E-03 0.6959724425 0.0108613568 22939.7715
48 -263.5454398030 0.400E-03 0.6957254260 0.0108602661 23076.7538
49 -263.5454906468 0.395E-03 0.6965047510 0.0108623345 23389.0651
50 -263.5454605867 0.394E-03 0.6963846845 0.0108566212 23568.7271
51 -263.5454200486 0.388E-03 0.6959872181 0.0108522706 23768.7974
52 -263.5454591480 0.379E-03 0.6963916620 0.0108554474 23968.4745
53 -263.5454702037 0.372E-03 0.6964530039 0.0108567886 24292.6299
54 -263.5454094791 0.370E-03 0.6957895882 0.0108518455 24300.0263
55 -263.5454109456 0.363E-03 0.6959139892 0.0108507712 24433.6138
56 -263.5453950415 0.357E-03 0.6957191650 0.0108491726 24901.9527
59 -263.5453947058 0.338E-03 0.6952820963 0.0108546587 24933.2963
60 -263.5453369765 0.338E-03 0.6946863727 0.0108488108 25230.2525
61 -263.5452620467 0.328E-03 0.6938731787 0.0108429455 25275.6070
62 -263.5452533647 0.323E-03 0.6937899595 0.0108419795 25583.0227
63 -263.5452525197 0.318E-03 0.6937630087 0.0108422073 25587.1409
64 -263.5452424143 0.313E-03 0.6936895146 0.0108403916 25978.9989
67 -263.5452347969 0.307E-03 0.6935549958 0.0108408674 26276.1445
69 -263.5452414637 0.297E-03 0.6936848129 0.0108408956 26383.0359
70 -263.5452022884 0.295E-03 0.6932840273 0.0108369236 26647.2689
71 -263.5452096148 0.291E-03 0.6934305738 0.0108369168 26683.1350
72 -263.5452202657 0.287E-03 0.6934508077 0.0108391625 26809.3636
73 -263.5451480893 0.287E-03 0.6927961699 0.0108307426 26910.1219
74 -263.5451230642 0.284E-03 0.6925479528 0.0108279434 26941.7038
75 -263.5451146197 0.281E-03 0.6924784699 0.0108266310 27000.3682
76 -263.5450732769 0.280E-03 0.6921291835 0.0108216007 27139.9504
77 -263.5450911214 0.277E-03 0.6923214616 0.0108229450 27318.2381
78 -263.5451003327 0.273E-03 0.6923847675 0.0108241500 27466.0499
79 -263.5450620734 0.273E-03 0.6920724578 0.0108196502 27494.7248
80 -263.5450266131 0.272E-03 0.6917217240 0.0108160095 27716.5728
81 -263.5449752839 0.269E-03 0.6911781485 0.0108114649 27729.6789
82 -263.5449590208 0.266E-03 0.6910433815 0.0108093360 27832.6899
83 -263.5449721631 0.263E-03 0.6912613246 0.0108093632 27887.6228
84 -263.5450024648 0.262E-03 0.6916913939 0.0108107412 28085.1280
85 -263.5450123894 0.259E-03 0.6918006495 0.0108117758 28205.6936
86 -263.5450152762 0.256E-03 0.6918396499 0.0108118016 28301.3262
87 -263.5450515908 0.255E-03 0.6922190508 0.0108157643 28479.2344
88 -263.5450933536 0.246E-03 0.6925883525 0.0108204165 28516.1118
89 -263.5451295131 0.245E-03 0.6930336646 0.0108232982 28667.6340
91 -263.5451349223 0.241E-03 0.6931016609 0.0108240013 28868.4328
92 -263.5451171656 0.239E-03 0.6929688585 0.0108214342 28974.7432
93 -263.5451156367 0.231E-03 0.6929218063 0.0108215186 29111.9254
94 -263.5450999219 0.229E-03 0.6927538582 0.0108203742 29115.4218
95 -263.5451080968 0.227E-03 0.6927510302 0.0108221052 29228.0448
96 -263.5451001881 0.225E-03 0.6927016138 0.0108209392 29280.7390
97 -263.5451160192 0.223E-03 0.6928231636 0.0108229127 29493.5662
98 -263.5450942136 0.222E-03 0.6926327712 0.0108201454 29614.7721
100 -263.5450876366 0.218E-03 0.6925597073 0.0108194450 29708.8698
101 -263.5450544875 0.218E-03 0.6922394449 0.0108159685 29834.1412
103 -263.5450443000 0.214E-03 0.6921623717 0.0108145276 29950.4392
104 -263.5450111680 0.214E-03 0.6918196696 0.0108111902 30130.0937
105 -263.5450154060 0.212E-03 0.6918558056 0.0108116316 30281.6743
106 -263.5450496077 0.213E-03 0.6922240392 0.0108145557 30321.9171
107 -263.5450592736 0.211E-03 0.6922791399 0.0108159579 30429.5325
109 -263.5450526590 0.209E-03 0.6921082059 0.0108167698 30529.9004
110 -263.5450164471 0.211E-03 0.6917396907 0.0108132781 30606.6670
111 -263.5450213750 0.209E-03 0.6917769388 0.0108139947 30784.4936
113 -263.5449735588 0.208E-03 0.6913259884 0.0108085402 30917.6429
114 -263.5449804464 0.206E-03 0.6913582152 0.0108097516 31057.9946
115 -263.5449838972 0.204E-03 0.6913695774 0.0108103318 31193.3457
118 -263.5450027085 0.196E-03 0.6915777144 0.0108122802 31286.9369
119 -263.5450248879 0.196E-03 0.6918408910 0.0108140855 31355.3317
120 -263.5450131168 0.195E-03 0.6917021826 0.0108131334 31498.3058
121 -263.5449844970 0.195E-03 0.6914131258 0.0108102424 31543.3698
122 -263.5449683284 0.194E-03 0.6912679393 0.0108084515 31650.0358
123 -263.5449670583 0.193E-03 0.6912074166 0.0108088119 31828.1780
124 -263.5450123201 0.196E-03 0.6917015126 0.0108132367 31998.7940
125 -263.5450202033 0.195E-03 0.6917117622 0.0108148855 32172.1250
126 -263.5449761091 0.185E-03 0.6913096706 0.0108098329 32368.4521
127 -263.5449822919 0.184E-03 0.6914008449 0.0108101738 32404.9538
128 -263.5449775554 0.182E-03 0.6913510222 0.0108096071 32573.6499
129 -263.5449630938 0.182E-03 0.6911963197 0.0108082146 32620.7930
131 -263.5449924512 0.182E-03 0.6915497233 0.0108102509 32711.6212
132 -263.5449991788 0.180E-03 0.6916428875 0.0108106797 32742.7591
134 -263.5450408153 0.177E-03 0.6919387769 0.0108170803 32881.4227
135 -263.5450624356 0.177E-03 0.6922012609 0.0108186343 32957.2742
136 -263.5450629397 0.176E-03 0.6922371488 0.0108183661 33068.3359
137 -263.5450843613 0.176E-03 0.6924060921 0.0108213005 33233.4540
138 -263.5451041620 0.176E-03 0.6926522085 0.0108227774 33359.8408
139 -263.5451118883 0.175E-03 0.6927144912 0.0108236382 33392.3850
140 -263.5450947721 0.174E-03 0.6925471878 0.0108217523 33394.6279
141 -263.5450788124 0.172E-03 0.6924112246 0.0108197340 33562.1589
142 -263.5450914004 0.171E-03 0.6925305384 0.0108210286 33618.5304
143 -263.5451080127 0.171E-03 0.6927359250 0.0108222045 33763.8619
144 -263.5450981668 0.170E-03 0.6926479324 0.0108210887 33874.3545
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 39.745296 GB ] [ VIRT MEM : 53.803486 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 316503.710876 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41928764
.. >>>>> [ RES MEM : 39.745296 GB ] [ VIRT MEM : 53.803486 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 316503.800448 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41928764
* 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 0.8982621846216152
Summary at N_det = 41942721
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.45968116
# PT2 -0.08540997 0.00016888
# rPT2 -0.08449570 0.00016707
#
# E+PT2 -263.54509113 0.00016888
# E+rPT2 -263.54417686 0.00016707
# ============ =============================
N_det = 41942721
N_states = 1
* State 1
< S^2 > = 6.260387514753195E-003
E = -263.459681159683
Variance = 0.692582697978313
PT norm = 0.104020344802871
PT2 = -8.540996727951089E-002
rPT2 = -8.449570414641318E-002
E+PT2 = -263.545091126962 +/- 1.688754288153214E-004
E+rPT2 = -263.544176863829 +/- 1.670677173318754E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.251540268716
Ven = -1032.48731306337
Vee = 296.635115028990
Vecp = 0.000000000000000E+000
T = 263.140976605985
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0875 -263.59956072
-0.0891 -263.60447323
-0.0903 -263.60529131
-0.0912 -263.60935177
-0.0920 -263.61453927
-0.0947 -263.61189012
-0.0987 -263.61102921
=========== ===================
* Number of unique beta determinants 5349319
* Number of unique alpha determinants 5289389
Update outpus
2020-12-10 11:28:58 +01:00
.. >>>>> [ RES MEM : 49.961521 GB ] [ VIRT MEM : 65.763279 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 386174.094459 s ] [ CPU TIME: ************** s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 83882967
* Number of threads for diagonalization 72
* Memory(Gb) 127.0487146824598
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
Update outputs
2020-12-15 10:03:39 +01:00
1 -263.4596787373 0.006261 0.103E-02
2 -263.4686809103 0.007985 0.165E-03
3 -263.4690057340 0.008298 0.262E-04
4 -263.4690582300 0.008428 0.152E-05
5 -263.4690662297 0.008448 0.276E-06
6 -263.4690681129 0.008451 0.831E-07
Update outputs
2020-12-17 09:21:54 +01:00
7 -263.4690686470 0.008453 0.230E-07
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