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Ec/pyridine/cc-pvdz/pyridine.nofci.out

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update output and new calculation pyridine and pyrimidine
2020-11-08 12:08:44 +01:00
Date: 08/11/2020 09:20:42
===============
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 : pyridine
Task server running : tcp://172.28.1.106:41279
* mo_num 109
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.010883 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.010463 s ] [ CPU TIME: 3.339663 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.010883 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.015416 s ] [ CPU TIME: 3.665486 s ] <<<<< ..
* N_int 2
MO map initialized: 17973010
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.011082 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.034475 s ] [ CPU TIME: 4.967711 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011082 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.036986 s ] [ CPU TIME: 5.140086 s ] <<<<< ..
AO map initialized : 22247785
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.011467 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.042200 s ] [ CPU TIME: 5.483190 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011497 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.045846 s ] [ CPU TIME: 5.723607 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.011536 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.051453 s ] [ CPU TIME: 6.064060 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.011585 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.074059 s ] [ CPU TIME: 7.585251 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.011765 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.078101 s ] [ CPU TIME: 7.859871 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.011765 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.079471 s ] [ CPU TIME: 7.956143 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.013237 GB ] [ VIRT MEM : 5.014404 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.168818 s ] [ CPU TIME: 12.397240 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.013386 GB ] [ VIRT MEM : 5.014404 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.173307 s ] [ CPU TIME: 12.698262 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.013409 GB ] [ VIRT MEM : 5.014404 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.176676 s ] [ CPU TIME: 12.924182 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.013420 GB ] [ VIRT MEM : 5.014404 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.179712 s ] [ CPU TIME: 13.127547 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 0.000000 -1.409999
C 6.000000 0.000000 1.193268 -0.698884
C 6.000000 0.000000 -1.193268 -0.698884
C 6.000000 0.000000 1.139840 0.691474
C 6.000000 0.000000 -1.139840 0.691474
N 7.000000 0.000000 0.000000 1.390566
H 1.000000 0.000000 0.000000 -2.490528
H 1.000000 0.000000 2.147235 -1.204542
H 1.000000 0.000000 -2.147235 -1.204542
H 1.000000 0.000000 2.053520 1.271833
H 1.000000 0.000000 -2.053520 1.271833
================ ============ ============ ============ ============
Sorting the map
AO integrals provided:
Size of AO map : 137.213602066040 MB
Number of AO integrals : 11653582
cpu time : 402.884424000000 s
wall time : 6.49391007423401 s ( x 62.0403453996893 )
AO -> MO integrals transformation
---------------------------------
Read mo_coef
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.149853 GB ] [ VIRT MEM : 5.218872 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.603754 s ] [ CPU TIME: 411.397540 s ] <<<<< ..
Buffers : 44.88361 MB / core
12.17391 % in 3.82236003875732 s 162.565021514893 MB
Molecular integrals provided:
Size of MO map 190.190143585205 MB
Number of MO integrals: 9942166
cpu time : 391.983342000000 s
wall time : 6.66493082046509 s ( x 58.8128148001763 )
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.851589 GB ] [ VIRT MEM : 5.981087 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.249851 s ] [ CPU TIME: 803.624036 s ] <<<<< ..
* mo_label Natural
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.851589 GB ] [ VIRT MEM : 5.981087 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.251601 s ] [ CPU TIME: 803.748491 s ] <<<<< ..
* Number of determinants 1
* Dimension of the psi arrays 100000
Read psi_coef 1 1
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.851631 GB ] [ VIRT MEM : 5.981087 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.276695 s ] [ CPU TIME: 805.526885 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.851631 GB ] [ VIRT MEM : 5.981087 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.277510 s ] [ CPU TIME: 805.585121 s ] <<<<< ..
Read psi_det
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 0.854649 GB ] [ VIRT MEM : 5.984074 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.298029 s ] [ CPU TIME: 807.042822 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.854721 GB ] [ VIRT MEM : 5.984074 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.362636 s ] [ CPU TIME: 811.592812 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 0.854721 GB ] [ VIRT MEM : 5.984074 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.363431 s ] [ CPU TIME: 811.649598 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.854939 GB ] [ VIRT MEM : 5.987061 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.364573 s ] [ CPU TIME: 811.724660 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 0.866013 GB ] [ VIRT MEM : 6.010521 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.367017 s ] [ CPU TIME: 811.895130 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.866013 GB ] [ VIRT MEM : 6.010521 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.367791 s ] [ CPU TIME: 811.950799 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 0.866013 GB ] [ VIRT MEM : 6.010521 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.390782 s ] [ CPU TIME: 813.579325 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 0.866013 GB ] [ VIRT MEM : 6.010521 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.391610 s ] [ CPU TIME: 813.638555 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 2.026619 GB ] [ VIRT MEM : 7.905060 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.017296 s ] [ CPU TIME: 851.492679 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 2.026619 GB ] [ VIRT MEM : 7.905060 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.025556 s ] [ CPU TIME: 851.778664 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 2.029221 GB ] [ VIRT MEM : 7.971279 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.055339 s ] [ CPU TIME: 852.810861 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 2.029221 GB ] [ VIRT MEM : 7.971279 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.056192 s ] [ CPU TIME: 852.870410 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 2.029430 GB ] [ VIRT MEM : 7.971279 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.061490 s ] [ CPU TIME: 853.219902 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 2.029430 GB ] [ VIRT MEM : 7.971279 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.069221 s ] [ CPU TIME: 853.759366 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 2.029598 GB ] [ VIRT MEM : 7.971279 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.075748 s ] [ CPU TIME: 854.214976 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 2.029598 GB ] [ VIRT MEM : 7.971279 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.076585 s ] [ CPU TIME: 854.273360 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.029598 GB ] [ VIRT MEM : 7.971279 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.078072 s ] [ CPU TIME: 854.377129 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 2.029598 GB ] [ VIRT MEM : 7.971279 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.078897 s ] [ CPU TIME: 854.434491 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.029598 GB ] [ VIRT MEM : 7.971279 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.079259 s ] [ CPU TIME: 854.460180 s ] <<<<< ..
* Nuclear repulsion energy 206.5219773518949
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 2.029598 GB ] [ VIRT MEM : 7.971279 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.080517 s ] [ CPU TIME: 854.547575 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 2.034874 GB ] [ VIRT MEM : 7.971279 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.086770 s ] [ CPU TIME: 854.984151 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 2.034874 GB ] [ VIRT MEM : 7.971279 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.087589 s ] [ CPU TIME: 855.041212 s ] <<<<< ..
* Target maximum memory (GB) 2000
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 2.034874 GB ] [ VIRT MEM : 7.971279 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.088594 s ] [ CPU TIME: 855.111373 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.035496 GB ] [ VIRT MEM : 7.971279 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.103392 s ] [ CPU TIME: 856.137526 s ] <<<<< ..
* Energy of state 1 -246.7136359821640
* 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 : 2.036091 GB ] [ VIRT MEM : 7.974533 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.244244 s ] [ CPU TIME: 866.055947 s ] <<<<< ..
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 2.036091 GB ] [ VIRT MEM : 7.974533 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.245120 s ] [ CPU TIME: 866.118783 s ] <<<<< ..
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 2.036304 GB ] [ VIRT MEM : 7.977520 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.246396 s ] [ CPU TIME: 866.202084 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.036304 GB ] [ VIRT MEM : 7.977520 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.246768 s ] [ CPU TIME: 866.229145 s ] <<<<< ..
* Number of generators 1
.. >>>>> [ RES MEM : 2.036304 GB ] [ VIRT MEM : 7.977520 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.247158 s ] [ CPU TIME: 866.256757 s ] <<<<< ..
* Number of selectors 1
* Number of comb teeth 1
* Number of core MOs 6
* pt2_n_tasks_max 1
* PT2 Energy denominator -246.7136359821640
* Estimated memory/thread (Gb) 0.1490116119384766E-06
* Number of virtual MOs 0
* Number of active MOs 103
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
103 104 105 106 107 108
109
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 2.038506 GB ] [ VIRT MEM : 7.988247 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.288653 s ] [ CPU TIME: 868.504031 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 2.038525 GB ] [ VIRT MEM : 7.988247 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.068261 s ] [ CPU TIME: 880.899743 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.039017 GB ] [ VIRT MEM : 7.988247 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.074977 s ] [ CPU TIME: 881.346143 s ] <<<<< ..
* Number of generators 1
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Saved determinants 5
* Number of unique beta determinants 4
* Number of unique alpha determinants 4
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.039051 GB ] [ VIRT MEM : 7.988251 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.136226 s ] [ CPU TIME: 885.504633 s ] <<<<< ..
* Number of selectors 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio -0.2251145689166014E-02
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -246.71363598
# PT2 -1.06673610 0.00000000
# rPT2 -0.68952075 0.00000000
#
# E+PT2 -247.78037208 0.00000000
# E+rPT2 -247.40315673 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -246.713635982164
Variance = 2.60336144166780
PT norm = 0.739641058492779
PT2 = -1.06673609968820
rPT2 = -0.689520746525421
E+PT2 = -247.780372081852 +/- 0.000000000000000E+000
E+rPT2 = -247.403156728689 +/- 0.000000000000000E+000
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 2.039051 GB ] [ VIRT MEM : 7.988251 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.138644 s ] [ CPU TIME: 885.670689 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 = 206.521977351895
Ven = -988.593085531101
Vee = 288.721578342870
Vecp = 0.000000000000000E+000
T = 246.635893854172
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 2.039085 GB ] [ VIRT MEM : 7.988251 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.187714 s ] [ CPU TIME: 889.024680 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 2.039085 GB ] [ VIRT MEM : 7.988251 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.190882 s ] [ CPU TIME: 889.238452 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 2.039085 GB ] [ VIRT MEM : 7.988251 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.199978 s ] [ CPU TIME: 889.866710 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.039322 GB ] [ VIRT MEM : 7.988251 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.224933 s ] [ CPU TIME: 891.595876 s ] <<<<< ..
* Energy of state 1 -246.7452716149713
* S^2 of state 1 0.2766906972706641E-01
* Saved determinants 5
--------------------------------------------------------------------------------
* Number of unique beta determinants 4
* Number of unique alpha determinants 4
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.039494 GB ] [ VIRT MEM : 7.988251 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.292301 s ] [ CPU TIME: 896.297323 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 2.039494 GB ] [ VIRT MEM : 7.988251 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.292685 s ] [ CPU TIME: 896.324554 s ] <<<<< ..
* Number of selectors 5
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -246.7452716149713
.. >>>>> [ RES MEM : 2.043015 GB ] [ VIRT MEM : 7.991238 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.299652 s ] [ CPU TIME: 896.815156 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 2.043015 GB ] [ VIRT MEM : 7.991238 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.300044 s ] [ CPU TIME: 896.842807 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) 0.6464452855288983E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
4 -247.7307941711 0.00 2.5496123610 0.4454907113 0.4921
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.045723 GB ] [ VIRT MEM : 7.993507 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.811089 s ] [ CPU TIME: 912.722541 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 2.045723 GB ] [ VIRT MEM : 7.993507 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.811478 s ] [ CPU TIME: 912.749493 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 0.4226414007234718E-01
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -246.74527161
# PT2 -0.98552256 0.00000000
# rPT2 -0.68179100 0.00000000
#
# E+PT2 -247.73079417 0.00000000
# E+rPT2 -247.42706261 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 2.766906972706641E-002
E = -246.745271614971
Variance = 2.54961236101089
PT norm = 0.667450905540308
PT2 = -0.985522556111853
rPT2 = -0.681790999003404
E+PT2 = -247.730794171083 +/- 0.000000000000000E+000
E+rPT2 = -247.427062613975 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 206.521977351895
Ven = -988.676604537953
Vee = 288.712672487678
Vecp = 0.000000000000000E+000
T = 246.696683083409
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6895 -249.53564603
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.045742 GB ] [ VIRT MEM : 7.993507 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.860147 s ] [ CPU TIME: 916.105658 s ] <<<<< ..
* Energy of state 1 -246.7621469348572
* S^2 of state 1 0.4017275308794879E-01
* Saved determinants 10
--------------------------------------------------------------------------------
* Number of unique beta determinants 9
* Number of unique alpha determinants 9
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.045914 GB ] [ VIRT MEM : 7.993507 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.922462 s ] [ CPU TIME: 920.460551 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 2.045914 GB ] [ VIRT MEM : 7.993507 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.922844 s ] [ CPU TIME: 920.488074 s ] <<<<< ..
* Number of selectors 10
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -246.7621469348572
.. >>>>> [ RES MEM : 2.045914 GB ] [ VIRT MEM : 7.993507 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.927245 s ] [ CPU TIME: 920.799065 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 2.045914 GB ] [ VIRT MEM : 7.993507 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.927622 s ] [ CPU TIME: 920.826089 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) 0.6518604978919029E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
9 -247.7048850310 0.00 2.5095718818 0.4078994629 0.5249
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.045918 GB ] [ VIRT MEM : 7.993507 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.469836 s ] [ CPU TIME: 938.346235 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 2.045918 GB ] [ VIRT MEM : 7.993507 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.470231 s ] [ CPU TIME: 938.373343 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 0.6553768057860412E-01
Summary at N_det = 10
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -246.76214693
# PT2 -0.94273810 0.00000000
# rPT2 -0.66960612 0.00000000
#
# E+PT2 -247.70488503 0.00000000
# E+rPT2 -247.43175305 0.00000000
# ============ =============================
N_det = 10
N_states = 1
* State 1
< S^2 > = 4.017275308794879E-002
E = -246.762146934857
Variance = 2.50957188182479
PT norm = 0.638670073587425
PT2 = -0.942738096177510
rPT2 = -0.669606119628896
E+PT2 = -247.704885031035 +/- 0.000000000000000E+000
E+rPT2 = -247.431753054486 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 206.521977351895
Ven = -988.736812968094
Vee = 288.708232282968
Vecp = 0.000000000000000E+000
T = 246.744456398374
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6818 -247.68951085
-0.6895 -248.33336428
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.045959 GB ] [ VIRT MEM : 7.993507 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.696466 s ] [ CPU TIME: 953.890944 s ] <<<<< ..
* Energy of state 1 -246.7792702801268
* S^2 of state 1 0.4138365317600762E-01
* Saved determinants 20
--------------------------------------------------------------------------------
* Number of unique beta determinants 12
* Number of unique alpha determinants 12
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.046055 GB ] [ VIRT MEM : 7.993507 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.773065 s ] [ CPU TIME: 959.159600 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 2.046055 GB ] [ VIRT MEM : 7.993507 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.773445 s ] [ CPU TIME: 959.186464 s ] <<<<< ..
* Number of selectors 20
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -246.7792702801268
.. >>>>> [ RES MEM : 2.046055 GB ] [ VIRT MEM : 7.993507 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.777814 s ] [ CPU TIME: 959.490743 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 2.046055 GB ] [ VIRT MEM : 7.993507 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.778204 s ] [ CPU TIME: 959.518054 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) 0.6626909226179123E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
19 -247.6845921794 0.00 2.4723363812 0.3730602552 0.5153
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.046055 GB ] [ VIRT MEM : 7.993507 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.310395 s ] [ CPU TIME: 979.856845 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 2.046055 GB ] [ VIRT MEM : 7.993507 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.310783 s ] [ CPU TIME: 979.883305 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 0.8858552472373975E-01
Summary at N_det = 20
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -246.77927028
# PT2 -0.90532190 0.00000000
# rPT2 -0.65934608 0.00000000
#
# E+PT2 -247.68459218 0.00000000
# E+rPT2 -247.43861636 0.00000000
# ============ =============================
N_det = 20
N_states = 1
* State 1
< S^2 > = 4.138365317600762E-002
E = -246.779270280127
Variance = 2.47233638124366
PT norm = 0.610786587246271
PT2 = -0.905321899252912
rPT2 = -0.659346081754768
E+PT2 = -247.684592179380 +/- 0.000000000000000E+000
E+rPT2 = -247.438616361882 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 206.521977351895
Ven = -988.765166010676
Vee = 288.695604999947
Vecp = 0.000000000000000E+000
T = 246.768313378708
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6696 -247.87967661
-0.6818 -247.77480009
-0.6895 -248.12779002
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.047535 GB ] [ VIRT MEM : 7.993507 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.355045 s ] [ CPU TIME: 982.854836 s ] <<<<< ..
* Energy of state 1 -246.7964890268228
* S^2 of state 1 0.8893879309329319E-02
* Saved determinants 40
--------------------------------------------------------------------------------
* Number of unique beta determinants 20
* Number of unique alpha determinants 21
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.047600 GB ] [ VIRT MEM : 7.993507 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.429197 s ] [ CPU TIME: 987.875891 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 2.047600 GB ] [ VIRT MEM : 7.993507 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.429577 s ] [ CPU TIME: 987.902990 s ] <<<<< ..
* Number of selectors 40
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -246.7964890268228
.. >>>>> [ RES MEM : 2.047600 GB ] [ VIRT MEM : 7.993507 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.434197 s ] [ CPU TIME: 988.224777 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 2.047600 GB ] [ VIRT MEM : 7.993507 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.434576 s ] [ CPU TIME: 988.251629 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) 0.6843517720699310E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
39 -247.6705348711 0.00 2.4362396997 0.3500487166 0.6420
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.047604 GB ] [ VIRT MEM : 7.993649 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.094242 s ] [ CPU TIME: 1020.649871 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 2.047604 GB ] [ VIRT MEM : 7.993649 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.094627 s ] [ CPU TIME: 1020.674856 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 0.1115710564787652
Summary at N_det = 40
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -246.79648903
# PT2 -0.87404584 0.00000000
# rPT2 -0.64741800 0.00000000
#
# E+PT2 -247.67053487 0.00000000
# E+rPT2 -247.44390703 0.00000000
# ============ =============================
N_det = 40
N_states = 1
* State 1
< S^2 > = 8.893879309329319E-003
E = -246.796489026823
Variance = 2.43623969969572
PT norm = 0.591649149954719
PT2 = -0.874045844298722
rPT2 = -0.647418003161145
E+PT2 = -247.670534871122 +/- 0.000000000000000E+000
E+rPT2 = -247.443907029984 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 206.521977351895
Ven = -988.785586599118
Vee = 288.678819019063
Vecp = 0.000000000000000E+000
T = 246.788301201337
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6593 -247.73106759
-0.6696 -247.79711088
-0.6818 -247.77066819
-0.6895 -247.99595247
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.048141 GB ] [ VIRT MEM : 8.005531 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.142909 s ] [ CPU TIME: 1023.921331 s ] <<<<< ..
* Energy of state 1 -246.8133272234295
* S^2 of state 1 0.1384722060008607E-01
* Saved determinants 80
--------------------------------------------------------------------------------
* Number of unique beta determinants 30
* Number of unique alpha determinants 31
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.048332 GB ] [ VIRT MEM : 8.005531 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.211118 s ] [ CPU TIME: 1028.568085 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 2.048332 GB ] [ VIRT MEM : 8.005531 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.211502 s ] [ CPU TIME: 1028.594796 s ] <<<<< ..
* Number of selectors 80
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -246.8133272234295
.. >>>>> [ RES MEM : 2.048332 GB ] [ VIRT MEM : 8.005531 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.216020 s ] [ CPU TIME: 1028.909297 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 2.048332 GB ] [ VIRT MEM : 8.005531 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.216402 s ] [ CPU TIME: 1028.936097 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) 0.7276734709739685E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -247.5184119845 0.165 2.2291023835 0.2561627722 1.0337
77 -247.6551786527 0.00 2.3912737536 0.3295666124 1.2730
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.048622 GB ] [ VIRT MEM : 8.005531 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.507350 s ] [ CPU TIME: 1106.029132 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 2.048622 GB ] [ VIRT MEM : 8.005531 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.507727 s ] [ CPU TIME: 1106.055273 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 0.1341991707246894
Summary at N_det = 80
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -246.81332722
# PT2 -0.84185143 0.00000000
# rPT2 -0.63317732 0.00000000
#
# E+PT2 -247.65517865 0.00000000
# E+rPT2 -247.44650455 0.00000000
# ============ =============================
N_det = 80
N_states = 1
* State 1
< S^2 > = 1.384722060008607E-002
E = -246.813327223429
Variance = 2.39127375358529
PT norm = 0.574078925267590
PT2 = -0.841851429255471
rPT2 = -0.633177323633905
E+PT2 = -247.655178652685 +/- 0.000000000000000E+000
E+rPT2 = -247.446504547063 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 206.521977351895
Ven = -988.792423917827
Vee = 288.656391842331
Vecp = 0.000000000000000E+000
T = 246.800727500172
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6474 -247.56199685
-0.6593 -247.63547012
-0.6696 -247.70163257
-0.6818 -247.71596964
-0.6895 -247.87562118
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.049309 GB ] [ VIRT MEM : 8.005600 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.602043 s ] [ CPU TIME: 1112.502275 s ] <<<<< ..
* Energy of state 1 -246.8351664766065
* S^2 of state 1 0.2274361109032776E-01
* Saved determinants 160
--------------------------------------------------------------------------------
* Number of unique beta determinants 62
* Number of unique alpha determinants 62
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.049366 GB ] [ VIRT MEM : 8.005600 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.671513 s ] [ CPU TIME: 1117.297992 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 2.049366 GB ] [ VIRT MEM : 8.005600 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.671904 s ] [ CPU TIME: 1117.325689 s ] <<<<< ..
* Number of selectors 160
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -246.8351664766065
.. >>>>> [ RES MEM : 2.049366 GB ] [ VIRT MEM : 8.005600 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.676773 s ] [ CPU TIME: 1117.670274 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 2.049366 GB ] [ VIRT MEM : 8.005600 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.677171 s ] [ CPU TIME: 1117.698517 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) 0.8143168687820435E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
68 -247.6228659254 0.102E-01 2.3383558984 0.2955564384 1.2713
154 -247.6398621294 0.00 2.3404715251 0.3056241795 1.7831
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.050774 GB ] [ VIRT MEM : 8.005600 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.480457 s ] [ CPU TIME: 1231.443440 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 2.050774 GB ] [ VIRT MEM : 8.005600 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.480859 s ] [ CPU TIME: 1231.470382 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 0.1629496315209411
Summary at N_det = 160
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -246.83516648
# PT2 -0.80469565 0.00000000
# rPT2 -0.61633023 0.00000000
#
# E+PT2 -247.63986213 0.00000000
# E+rPT2 -247.45149671 0.00000000
# ============ =============================
N_det = 160
N_states = 1
* State 1
< S^2 > = 2.274361109032776E-002
E = -246.835166476606
Variance = 2.34047152508529
PT norm = 0.552832867640325
PT2 = -0.804695652791374
rPT2 = -0.616330231470419
E+PT2 = -247.639862129398 +/- 0.000000000000000E+000
E+rPT2 = -247.451496708077 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 206.521977351895
Ven = -988.792252029632
Vee = 288.623078009383
Vecp = 0.000000000000000E+000
T = 246.812030191749
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6332 -247.63412880
-0.6474 -247.60266986
-0.6593 -247.62779668
-0.6696 -247.66806716
-0.6818 -247.68540084
-0.6895 -247.79799342
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.059002 GB ] [ VIRT MEM : 8.009670 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.600078 s ] [ CPU TIME: 1239.659873 s ] <<<<< ..
* Energy of state 1 -246.8643960124262
* S^2 of state 1 0.2498217421411620E-01
* Saved determinants 320
--------------------------------------------------------------------------------
* Number of unique beta determinants 119
* Number of unique alpha determinants 119
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.059143 GB ] [ VIRT MEM : 8.009670 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.672128 s ] [ CPU TIME: 1244.573014 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 2.059143 GB ] [ VIRT MEM : 8.009670 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.672511 s ] [ CPU TIME: 1244.601015 s ] <<<<< ..
* Number of selectors 320
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -246.8643960124262
.. >>>>> [ RES MEM : 2.059143 GB ] [ VIRT MEM : 8.009670 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.676985 s ] [ CPU TIME: 1244.921596 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 2.059143 GB ] [ VIRT MEM : 8.009670 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.677363 s ] [ CPU TIME: 1244.949126 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) 0.9876036643981933E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -247.4891568796 0.149 2.2226538954 0.2083157075 1.1803
209 -247.6136328126 0.354E-02 2.2431545302 0.2747700415 2.2080
313 -247.6213341934 0.00 2.2690936069 0.2772580982 3.0926
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.059193 GB ] [ VIRT MEM : 8.009670 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.789199 s ] [ CPU TIME: 1455.344816 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 2.059193 GB ] [ VIRT MEM : 8.009670 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.789579 s ] [ CPU TIME: 1455.369491 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 0.2011371184460323
Summary at N_det = 320
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -246.86439601
# PT2 -0.75693818 0.00000000
# rPT2 -0.59262743 0.00000000
#
# E+PT2 -247.62133419 0.00000000
# E+rPT2 -247.45702344 0.00000000
# ============ =============================
N_det = 320
N_states = 1
* State 1
< S^2 > = 2.498217421411620E-002
E = -246.864396012426
Variance = 2.26909360693829
PT norm = 0.526553034555020
PT2 = -0.756938181008366
rPT2 = -0.592627427514947
E+PT2 = -247.621334193435 +/- 0.000000000000000E+000
E+rPT2 = -247.457023439941 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 206.521977351895
Ven = -988.796342954503
Vee = 288.576931677995
Vecp = 0.000000000000000E+000
T = 246.833037912187
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6163 -247.59520510
-0.6332 -247.60991048
-0.6474 -247.60233409
-0.6593 -247.61579716
-0.6696 -247.64142256
-0.6818 -247.65717239
-0.6895 -247.73485374
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.070366 GB ] [ VIRT MEM : 8.146557 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.041910 s ] [ CPU TIME: 1473.238644 s ] <<<<< ..
* Energy of state 1 -246.9013320604292
* S^2 of state 1 0.3079236649410045E-01
* Saved determinants 640
--------------------------------------------------------------------------------
* Number of unique beta determinants 211
* Number of unique alpha determinants 211
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.070366 GB ] [ VIRT MEM : 8.146557 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.121960 s ] [ CPU TIME: 1478.476771 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 2.070366 GB ] [ VIRT MEM : 8.146557 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.122344 s ] [ CPU TIME: 1478.504792 s ] <<<<< ..
* Number of selectors 640
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -246.9013320604292
.. >>>>> [ RES MEM : 2.070366 GB ] [ VIRT MEM : 8.146557 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.127424 s ] [ CPU TIME: 1478.868973 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 2.070366 GB ] [ VIRT MEM : 8.146557 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.127802 s ] [ CPU TIME: 1478.896430 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) 0.1334177255630493E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -247.4629328183 0.152 2.0518458440 0.1823106163 1.6430
210 -247.5967775689 0.502E-02 2.1568883446 0.2453673094 2.6492
349 -247.6046128802 0.470E-02 2.1854877606 0.2477169856 3.6622
490 -247.6054926283 0.398E-02 2.1892281837 0.2479280098 4.6987
613 -247.6065735212 0.356E-02 2.1931600648 0.2482936907 5.7056
627 -247.6046887558 0.00 2.1804835882 0.2481859433 5.7765
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.071388 GB ] [ VIRT MEM : 8.146557 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.923007 s ] [ CPU TIME: 1880.692366 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 2.071388 GB ] [ VIRT MEM : 8.146557 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.923393 s ] [ CPU TIME: 1880.716803 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 0.2483121872800674
Summary at N_det = 640
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -246.90133206
# PT2 -0.70335670 0.00000000
# rPT2 -0.56350314 0.00000000
#
# E+PT2 -247.60468876 0.00000000
# E+rPT2 -247.46483520 0.00000000
# ============ =============================
N_det = 640
N_states = 1
* State 1
< S^2 > = 3.079236649410045E-002
E = -246.901332060429
Variance = 2.18048358822191
PT norm = 0.498182640523654
PT2 = -0.703356695343016
rPT2 = -0.563503137579551
E+PT2 = -247.604688755772 +/- 0.000000000000000E+000
E+rPT2 = -247.464835198009 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 206.521977351895
Ven = -988.788110247469
Vee = 288.515071898126
Vecp = 0.000000000000000E+000
T = 246.849728937019
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5926 -247.61597880
-0.6163 -247.60731259
-0.6332 -247.61107342
-0.6474 -247.60677227
-0.6593 -247.61368518
-0.6696 -247.62943311
-0.6818 -247.64105316
=========== ===================
* Number of unique alpha determinants 351
* Number of unique beta determinants 351
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 2.071510 GB ] [ VIRT MEM : 8.146557 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31.007487 s ] [ CPU TIME: 1886.286648 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 2.071510 GB ] [ VIRT MEM : 8.146557 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31.008369 s ] [ CPU TIME: 1886.348423 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 2.071510 GB ] [ VIRT MEM : 8.146557 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31.009395 s ] [ CPU TIME: 1886.419719 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 2.071510 GB ] [ VIRT MEM : 8.146557 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31.010079 s ] [ CPU TIME: 1886.467245 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.071510 GB ] [ VIRT MEM : 8.146557 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31.010389 s ] [ CPU TIME: 1886.489140 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) 0.2859026193618774E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -246.9013810082 0.030799 0.219E-01
2 -246.9470279636 0.040997 0.198E-02
3 -246.9477118964 0.040092 0.837E-04
4 -246.9477936757 0.040677 0.237E-05
5 -246.9477973259 0.040653 0.838E-07
6 -246.9477974553 0.040644 0.161E-08
7 -246.9477974578 0.040645 0.337E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.072384 GB ] [ VIRT MEM : 8.146557 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31.039123 s ] [ CPU TIME: 1888.510351 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.072384 GB ] [ VIRT MEM : 8.146557 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31.039484 s ] [ CPU TIME: 1888.536015 s ] <<<<< ..
* Energy of state 1 -246.9477974578121
* S^2 of state 1 0.4064454746646683E-01
* Saved determinants 1280
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.072517 GB ] [ VIRT MEM : 8.146557 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31.286674 s ] [ CPU TIME: 1904.920500 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 2.072517 GB ] [ VIRT MEM : 8.146557 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31.287067 s ] [ CPU TIME: 1904.948654 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 63
* pt2_n_tasks_max 1
* PT2 Energy denominator -246.9477974578121
.. >>>>> [ RES MEM : 2.072601 GB ] [ VIRT MEM : 8.146557 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31.297042 s ] [ CPU TIME: 1905.652489 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 2.072601 GB ] [ VIRT MEM : 8.146557 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31.297449 s ] [ CPU TIME: 1905.681550 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 63
* pt2_n_tasks_max 1
* Number of tasks 1280
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.2027509212493896E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -247.5844061203 0.236E-03 2.0623551346 0.2137886777 2.5426
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.070351 GB ] [ VIRT MEM : 8.143494 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34.588567 s ] [ CPU TIME: 2128.774934 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 2.070351 GB ] [ VIRT MEM : 8.143494 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34.588967 s ] [ CPU TIME: 2128.799871 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 63
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.3071470592303417
Summary at N_det = 1280
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -246.94779746
# PT2 -0.63694779 0.00043631
# rPT2 -0.52472073 0.00035944
#
# E+PT2 -247.58474525 0.00043631
# E+rPT2 -247.47251818 0.00035944
# ============ =============================
N_det = 1280
N_states = 1
* State 1
< S^2 > = 4.064454746646683E-002
E = -246.947797457812
Variance = 2.06379368959526
PT norm = 0.462471191019884
PT2 = -0.636947787362742
rPT2 = -0.524720726865076
E+PT2 = -247.584745245175 +/- 4.363144254722742E-004
E+rPT2 = -247.472518184677 +/- 3.594379743800672E-004
-----
Energy components
=================
State 1
---------
Vnn = 206.521977351895
Ven = -988.780216488157
Vee = 288.437549112354
Vecp = 0.000000000000000E+000
T = 246.872892566096
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5635 -247.57646795
-0.5926 -247.59172984
-0.6163 -247.59466543
-0.6332 -247.59924779
-0.6474 -247.59879601
-0.6593 -247.60392610
-0.6696 -247.61462116
=========== ===================
* Number of unique alpha determinants 558
* Number of unique beta determinants 558
.. >>>>> [ RES MEM : 2.070427 GB ] [ VIRT MEM : 8.143494 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34.655665 s ] [ CPU TIME: 2133.167568 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) 0.5168076604604721E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -246.9478337393 0.040668 0.249E-01
2 -247.0046027610 0.051905 0.197E-02
3 -247.0054267305 0.050355 0.868E-04
4 -247.0055237548 0.051073 0.232E-05
5 -247.0055277833 0.051074 0.948E-07
6 -247.0055279508 0.051072 0.235E-08
7 -247.0055279552 0.051073 0.548E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.070805 GB ] [ VIRT MEM : 8.143494 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34.689820 s ] [ CPU TIME: 2135.580023 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.070805 GB ] [ VIRT MEM : 8.143494 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34.690256 s ] [ CPU TIME: 2135.611535 s ] <<<<< ..
* Energy of state 1 -247.0055279551626
* S^2 of state 1 0.5107253414450805E-01
* Saved determinants 2560
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.070827 GB ] [ VIRT MEM : 8.143494 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34.817117 s ] [ CPU TIME: 2142.572975 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 2.070827 GB ] [ VIRT MEM : 8.143494 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34.817508 s ] [ CPU TIME: 2142.601456 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 82
* pt2_n_tasks_max 1
* PT2 Energy denominator -247.0055279551626
.. >>>>> [ RES MEM : 2.070827 GB ] [ VIRT MEM : 8.143494 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34.825248 s ] [ CPU TIME: 2143.155601 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 2.070827 GB ] [ VIRT MEM : 8.143494 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34.825632 s ] [ CPU TIME: 2143.183546 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 82
* pt2_n_tasks_max 1
* Number of tasks 2560
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.3413860201835632E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -247.5655048406 0.111E-02 1.9153500363 0.1774931269 4.2996
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.074425 GB ] [ VIRT MEM : 8.143513 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39.872403 s ] [ CPU TIME: 2486.445252 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 2.074425 GB ] [ VIRT MEM : 8.143513 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39.872797 s ] [ CPU TIME: 2486.469286 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 82
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.3788665816432877
Summary at N_det = 2560
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -247.00552796
# PT2 -0.56056894 0.00070514
# rPT2 -0.47600370 0.00059877
#
# E+PT2 -247.56609689 0.00070514
# E+rPT2 -247.48153165 0.00059877
# ============ =============================
N_det = 2560
N_states = 1
* State 1
< S^2 > = 5.107253414450805E-002
E = -247.005527955163
Variance = 1.91765581529434
PT norm = 0.421493399741701
PT2 = -0.560568937709456
rPT2 = -0.476003698158571
E+PT2 = -247.566096892872 +/- 7.051409266585806E-004
E+rPT2 = -247.481531653321 +/- 5.987661217618410E-004
-----
Energy components
=================
State 1
---------
Vnn = 206.521977351895
Ven = -988.777375305916
Vee = 288.347877395480
Vecp = 0.000000000000000E+000
T = 246.901992603378
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5247 -247.56960033
-0.5635 -247.57232893
-0.5926 -247.58064636
-0.6163 -247.58450874
-0.6332 -247.58864756
-0.6474 -247.58971827
-0.6593 -247.59375275
=========== ===================
* Number of unique alpha determinants 971
* Number of unique beta determinants 971
.. >>>>> [ RES MEM : 2.074833 GB ] [ VIRT MEM : 8.143513 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39.929381 s ] [ CPU TIME: 2490.044535 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) 0.9783223271369934E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -247.0055795271 0.051141 0.271E-01
2 -247.0714474641 0.049020 0.208E-02
3 -247.0724529442 0.046651 0.852E-04
4 -247.0725630041 0.046941 0.181E-05
5 -247.0725664757 0.046905 0.766E-07
6 -247.0725666107 0.046904 0.215E-08
7 -247.0725666147 0.046906 0.459E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.080704 GB ] [ VIRT MEM : 8.149269 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39.989224 s ] [ CPU TIME: 2494.173874 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.079494 GB ] [ VIRT MEM : 8.146969 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39.989815 s ] [ CPU TIME: 2494.216289 s ] <<<<< ..
* Energy of state 1 -247.0725666146931
* S^2 of state 1 0.4690569364507951E-01
* Saved determinants 5120
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.078873 GB ] [ VIRT MEM : 8.145813 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40.181416 s ] [ CPU TIME: 2503.554312 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 2.078873 GB ] [ VIRT MEM : 8.145813 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40.181812 s ] [ CPU TIME: 2503.583126 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 100
* pt2_n_tasks_max 1
* PT2 Energy denominator -247.0725666146931
.. >>>>> [ RES MEM : 2.077469 GB ] [ VIRT MEM : 8.145432 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40.188916 s ] [ CPU TIME: 2504.092352 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 2.077469 GB ] [ VIRT MEM : 8.145432 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40.189308 s ] [ CPU TIME: 2504.121110 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 100
* pt2_n_tasks_max 1
* Number of tasks 5120
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.6186502575874329E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -247.5534231291 0.811E-03 1.7591089809 0.1419418255 8.1230
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.120750 GB ] [ VIRT MEM : 8.184673 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48.947553 s ] [ CPU TIME: 3123.598405 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 2.120750 GB ] [ VIRT MEM : 8.184673 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48.947953 s ] [ CPU TIME: 3123.627598 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 100
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.4591352435800656
Summary at N_det = 5120
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -247.07256661
# PT2 -0.48075319 0.00041482
# rPT2 -0.42099856 0.00036326
#
# E+PT2 -247.55331980 0.00041482
# E+rPT2 -247.49356518 0.00036326
# ============ =============================
N_det = 5120
N_states = 1
* State 1
< S^2 > = 4.690569364507951E-002
E = -247.072566614693
Variance = 1.75841479059080
PT norm = 0.376743225138285
PT2 = -0.480753187868154
rPT2 = -0.420998564000870
E+PT2 = -247.553319802561 +/- 4.148173186326260E-004
E+rPT2 = -247.493565178694 +/- 3.632581122164515E-004
-----
Energy components
=================
State 1
---------
Vnn = 206.521977351895
Ven = -988.826000039561
Vee = 288.276344258144
Vecp = 0.000000000000000E+000
T = 246.955111814829
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4760 -247.58566743
-0.5247 -247.57886312
-0.5635 -247.57750556
-0.5926 -247.58094239
-0.6163 -247.58311619
-0.6332 -247.58576764
-0.6474 -247.58671292
=========== ===================
* Number of unique alpha determinants 1756
* Number of unique beta determinants 1757
.. >>>>> [ RES MEM : 2.119358 GB ] [ VIRT MEM : 8.182755 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49.017467 s ] [ CPU TIME: 3128.565354 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) 0.1889535039663315E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -247.0725711103 0.046895 0.267E-01
2 -247.1433417598 0.043062 0.175E-02
3 -247.1443679693 0.041221 0.925E-04
4 -247.1444907387 0.041455 0.247E-05
5 -247.1444952371 0.041422 0.148E-06
6 -247.1444954910 0.041409 0.887E-08
7 -247.1444955066 0.041411 0.328E-09
8 -247.1444955072 0.041412 0.960E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.132820 GB ] [ VIRT MEM : 8.194233 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49.162838 s ] [ CPU TIME: 3139.006034 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.128811 GB ] [ VIRT MEM : 8.187344 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49.163957 s ] [ CPU TIME: 3139.086708 s ] <<<<< ..
* Energy of state 1 -247.1444955072245
* S^2 of state 1 0.4141247377706534E-01
* Saved determinants 10240
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.127197 GB ] [ VIRT MEM : 8.186665 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49.509931 s ] [ CPU TIME: 3155.443578 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 2.127197 GB ] [ VIRT MEM : 8.186665 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49.510343 s ] [ CPU TIME: 3155.473888 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 100
* pt2_n_tasks_max 2
* PT2 Energy denominator -247.1444955072245
.. >>>>> [ RES MEM : 2.126091 GB ] [ VIRT MEM : 8.186665 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49.520458 s ] [ CPU TIME: 3156.199545 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 2.126091 GB ] [ VIRT MEM : 8.186665 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49.520859 s ] [ CPU TIME: 3156.228749 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 100
* pt2_n_tasks_max 2
* Number of tasks 10688
* Number of fragmented tasks 448
* Number of threads for PT2 72
* Memory (Gb) 0.1173535764217377
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -247.5441695272 0.652E-03 1.5730597156 0.1091068506 8.2063
7 -247.5448567647 0.685E-03 1.5759156056 0.1092869084 9.3662
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.263412 GB ] [ VIRT MEM : 8.319866 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 60.242419 s ] [ CPU TIME: 3918.869851 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 2.263412 GB ] [ VIRT MEM : 8.319866 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 60.242824 s ] [ CPU TIME: 3918.899151 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 0.5432742691075813
Summary at N_det = 10240
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -247.14449551
# PT2 -0.40036126 0.00068542
# rPT2 -0.36091768 0.00061789
#
# E+PT2 -247.54485676 0.00068542
# E+rPT2 -247.50541319 0.00061789
# ============ =============================
N_det = 10240
N_states = 1
* State 1
< S^2 > = 4.141247377706534E-002
E = -247.144495507224
Variance = 1.57591560560715
PT norm = 0.330585705102413
PT2 = -0.400361257468074
rPT2 = -0.360917680024751
E+PT2 = -247.544856764693 +/- 6.854160098040736E-004
E+rPT2 = -247.505413187249 +/- 6.178888478739344E-004
-----
Energy components
=================
State 1
---------
Vnn = 206.521977351895
Ven = -988.886449516255
Vee = 288.216868991696
Vecp = 0.000000000000000E+000
T = 247.003107665439
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4210 -247.57658650
-0.4760 -247.58044748
-0.5247 -247.57861040
-0.5635 -247.57790737
-0.5926 -247.57987948
-0.6163 -247.58135537
-0.6332 -247.58321070
=========== ===================
* Number of unique alpha determinants 3148
* Number of unique beta determinants 3146
.. >>>>> [ RES MEM : 2.264385 GB ] [ VIRT MEM : 8.315960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 60.456284 s ] [ CPU TIME: 3934.018920 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) 0.3658490255475044E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -247.1445004629 0.041410 0.241E-01
2 -247.2154952650 0.034663 0.145E-02
3 -247.2164942903 0.033211 0.869E-04
4 -247.2166175499 0.033348 0.198E-05
5 -247.2166214471 0.033324 0.119E-06
6 -247.2166216524 0.033316 0.657E-08
7 -247.2166216644 0.033316 0.228E-09
8 -247.2166216649 0.033317 0.760E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.281750 GB ] [ VIRT MEM : 8.339752 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 60.822272 s ] [ CPU TIME: 3960.304913 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.273628 GB ] [ VIRT MEM : 8.325882 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 60.823963 s ] [ CPU TIME: 3960.426716 s ] <<<<< ..
* Energy of state 1 -247.2166216649161
* S^2 of state 1 0.3331693228921451E-01
* Saved determinants 20480
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.277874 GB ] [ VIRT MEM : 8.325882 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 61.286554 s ] [ CPU TIME: 3980.303237 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 2.277874 GB ] [ VIRT MEM : 8.325882 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 61.287003 s ] [ CPU TIME: 3980.335612 s ] <<<<< ..
* Number of selectors 20480
* Number of comb teeth 100
* pt2_n_tasks_max 3
* PT2 Energy denominator -247.2166216649161
.. >>>>> [ RES MEM : 2.270073 GB ] [ VIRT MEM : 8.315159 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 61.301657 s ] [ CPU TIME: 3981.387621 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 2.270073 GB ] [ VIRT MEM : 8.315159 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 61.302094 s ] [ CPU TIME: 3981.419159 s ] <<<<< ..
* Number of selectors 20480
* Number of comb teeth 100
* pt2_n_tasks_max 3
* Number of tasks 21680
* Number of fragmented tasks 600
* Number of threads for PT2 72
* Memory (Gb) 0.2282939016819000
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -247.5427586828 0.153E-02 1.3882765430 0.0820242501 10.6824
7 -247.5431852480 0.737E-03 1.3893577507 0.0821571181 12.3892
9 -247.5432429811 0.700E-03 1.3902102461 0.0821473639 15.2044
12 -247.5435687738 0.602E-03 1.3927151689 0.0821759244 17.6869
14 -247.5435402021 0.578E-03 1.3921950823 0.0821865757 19.3291
15 -247.5433058673 0.588E-03 1.3913673253 0.0821238920 20.6547
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.484257 GB ] [ VIRT MEM : 8.504631 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 82.815151 s ] [ CPU TIME: 5515.771869 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 2.484257 GB ] [ VIRT MEM : 8.504631 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 82.815591 s ] [ CPU TIME: 5515.803670 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 0.6241049373553819
Summary at N_det = 20480
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -247.21662166
# PT2 -0.32682519 0.00062254
# rPT2 -0.30201280 0.00057527
#
# E+PT2 -247.54344686 0.00062254
# E+rPT2 -247.51863446 0.00057527
# ============ =============================
N_det = 20480
N_states = 1
* State 1
< S^2 > = 3.331693228921451E-002
E = -247.216621664916
Variance = 1.39204495049310
PT norm = 0.286630036510851
PT2 = -0.326825193184899
rPT2 = -0.302012795077810
E+PT2 = -247.543446858101 +/- 6.225361724479228E-004
E+rPT2 = -247.518634459994 +/- 5.752735511171908E-004
-----
Energy components
=================
State 1
---------
Vnn = 206.521977351895
Ven = -988.880673402482
Vee = 288.106232508223
Vecp = 0.000000000000000E+000
T = 247.035841877448
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3609 -247.58642160
-0.4210 -247.58197958
-0.4760 -247.58228987
-0.5247 -247.58077097
-0.5635 -247.57994732
-0.5926 -247.58094009
-0.6163 -247.58180114
=========== ===================
* Number of unique alpha determinants 5693
* Number of unique beta determinants 5693
.. >>>>> [ RES MEM : 2.487606 GB ] [ VIRT MEM : 8.504631 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 83.027193 s ] [ CPU TIME: 5530.794332 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) 0.7126387208700180E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -247.2166232884 0.033316 0.206E-01
2 -247.2836489856 0.023784 0.111E-02
3 -247.2846010262 0.022875 0.991E-04
4 -247.2847374707 0.022961 0.256E-05
5 -247.2847426914 0.022953 0.189E-06
6 -247.2847430246 0.022947 0.129E-07
7 -247.2847430489 0.022948 0.713E-09
8 -247.2847430504 0.022948 0.291E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.525024 GB ] [ VIRT MEM : 8.555912 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 84.129543 s ] [ CPU TIME: 5609.962389 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.508732 GB ] [ VIRT MEM : 8.528072 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 84.132247 s ] [ CPU TIME: 5610.157069 s ] <<<<< ..
* Energy of state 1 -247.2847430504125
* S^2 of state 1 0.2294834734172436E-01
* Saved determinants 40960
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.492077 GB ] [ VIRT MEM : 8.510323 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 84.872984 s ] [ CPU TIME: 5640.607790 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 2.492077 GB ] [ VIRT MEM : 8.510323 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 84.873487 s ] [ CPU TIME: 5640.644299 s ] <<<<< ..
* Number of selectors 40960
* Number of comb teeth 100
* pt2_n_tasks_max 5
* PT2 Energy denominator -247.2847430504125
.. >>>>> [ RES MEM : 2.492111 GB ] [ VIRT MEM : 8.510323 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 84.887810 s ] [ CPU TIME: 5641.672378 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 2.492111 GB ] [ VIRT MEM : 8.510323 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 84.888295 s ] [ CPU TIME: 5641.707403 s ] <<<<< ..
* Number of selectors 40960
* Number of comb teeth 100
* pt2_n_tasks_max 5
* Number of tasks 54589
* Number of fragmented tasks 11271
* Number of threads for PT2 72
* Memory (Gb) 0.4501745522022247
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -247.5481551026 0.671E-03 1.2155387459 0.0608291431 12.8263
6 -247.5488469704 0.973E-03 1.2221978384 0.0608139026 15.0025
7 -247.5486532237 0.944E-03 1.2202679916 0.0608175118 16.4288
8 -247.5482313273 0.923E-03 1.2176761439 0.0607423975 18.0742
9 -247.5474073366 0.117E-02 1.2139736374 0.0605473158 20.0038
11 -247.5470676806 0.110E-02 1.2131099810 0.0604588511 21.7039
12 -247.5470880092 0.101E-02 1.2134513612 0.0604552895 23.2887
13 -247.5470151033 0.857E-03 1.2128516988 0.0604424722 24.4169
14 -247.5469188591 0.798E-03 1.2119390066 0.0604385366 26.6298
17 -247.5465170510 0.717E-03 1.2097245996 0.0603585887 28.5361
18 -247.5461996707 0.748E-03 1.2082053829 0.0602927361 30.2431
19 -247.5463408451 0.665E-03 1.2088974757 0.0603275737 31.8018
20 -247.5463257199 0.630E-03 1.2090122566 0.0603140351 33.5130
22 -247.5462193035 0.565E-03 1.2085894297 0.0602871750 34.8868
24 -247.5463049023 0.532E-03 1.2086065246 0.0603280311 37.2147
26 -247.5460974303 0.513E-03 1.2075226280 0.0602879904 38.3399
27 -247.5461543006 0.491E-03 1.2076261437 0.0603063071 40.7249
28 -247.5461707442 0.474E-03 1.2075965957 0.0603152454 41.7685
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.791595 GB ] [ VIRT MEM : 8.755116 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 126.831494 s ] [ CPU TIME: 8634.354682 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 2.791595 GB ] [ VIRT MEM : 8.755116 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 126.831993 s ] [ CPU TIME: 8634.390432 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 0.6978898822400867
Summary at N_det = 40960
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -247.28474305
# PT2 -0.26142769 0.00047362
# rPT2 -0.24655657 0.00044668
#
# E+PT2 -247.54617074 0.00047362
# E+rPT2 -247.53129962 0.00044668
# ============ =============================
N_det = 40960
N_states = 1
* State 1
< S^2 > = 2.294834734172436E-002
E = -247.284743050412
Variance = 1.20759659565413
PT norm = 0.245591623203462
PT2 = -0.261427693776617
rPT2 = -0.246556573541508
E+PT2 = -247.546170744189 +/- 4.736168448728934E-004
E+rPT2 = -247.531299623954 +/- 4.466755023405442E-004
-----
Energy components
=================
State 1
---------
Vnn = 206.521977351895
Ven = -988.881989637165
Vee = 288.014298893068
Vecp = 0.000000000000000E+000
T = 247.060970341790
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3020 -247.58760853
-0.3609 -247.58706603
-0.4210 -247.58441484
-0.4760 -247.58397680
-0.5247 -247.58267550
-0.5635 -247.58184592
-0.5926 -247.58231086
=========== ===================
* Number of unique alpha determinants 10431
* Number of unique beta determinants 10431
.. >>>>> [ RES MEM : 2.795559 GB ] [ VIRT MEM : 8.755116 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 127.326655 s ] [ CPU TIME: 8669.829699 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) 0.1395819485187531
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -247.2847438133 0.022948 0.156E-01
2 -247.3407319119 0.013949 0.646E-03
3 -247.3415456358 0.013507 0.101E-03
4 -247.3416620303 0.013593 0.266E-05
5 -247.3416677308 0.013588 0.188E-06
6 -247.3416680877 0.013584 0.952E-08
7 -247.3416681090 0.013584 0.440E-09
8 -247.3416681101 0.013584 0.192E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.865147 GB ] [ VIRT MEM : 8.857666 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 130.780038 s ] [ CPU TIME: 8917.840743 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.832172 GB ] [ VIRT MEM : 8.801994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 130.785193 s ] [ CPU TIME: 8918.211404 s ] <<<<< ..
* Energy of state 1 -247.3416681100806
* S^2 of state 1 0.1358374255142987E-01
* Saved determinants 81920
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.798660 GB ] [ VIRT MEM : 8.764881 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 132.100176 s ] [ CPU TIME: 8969.740926 s ] <<<<< ..
* Number of generators 81920
.. >>>>> [ RES MEM : 2.798660 GB ] [ VIRT MEM : 8.764881 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 132.100783 s ] [ CPU TIME: 8969.784910 s ] <<<<< ..
* Number of selectors 81920
* Number of comb teeth 100
* pt2_n_tasks_max 9
* PT2 Energy denominator -247.3416681100806
.. >>>>> [ RES MEM : 2.809219 GB ] [ VIRT MEM : 8.774670 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 132.129695 s ] [ CPU TIME: 8971.860678 s ] <<<<< ..
* Number of generators 81920
.. >>>>> [ RES MEM : 2.809219 GB ] [ VIRT MEM : 8.774670 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 132.130292 s ] [ CPU TIME: 8971.903784 s ] <<<<< ..
* Number of selectors 81920
* Number of comb teeth 100
* pt2_n_tasks_max 9
* Number of tasks 121024
* Number of fragmented tasks 16702
* Number of threads for PT2 72
* Memory (Gb) 0.8939358532428742
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -247.5515001806 0.218E-02 1.0518005523 0.0444425497 16.8321
4 -247.5504846837 0.180E-02 1.0448877606 0.0443148756 19.5748
5 -247.5506649184 0.137E-02 1.0450950637 0.0443757446 20.8489
6 -247.5507230806 0.111E-02 1.0459791315 0.0443697866 23.8659
7 -247.5500991986 0.108E-02 1.0412825076 0.0442992373 25.5605
8 -247.5500995173 0.933E-03 1.0423169264 0.0442582813 28.7933
9 -247.5500219457 0.823E-03 1.0415072976 0.0442450352 31.3198
11 -247.5503668017 0.624E-03 1.0403672719 0.0444194909 34.3916
12 -247.5502932727 0.573E-03 1.0393589136 0.0444190276 36.7172
13 -247.5503826286 0.534E-03 1.0409620048 0.0444041048 38.5814
14 -247.5502628997 0.494E-03 1.0401607474 0.0443847662 40.6675
15 -247.5502993705 0.461E-03 1.0403310545 0.0443862679 43.0580
17 -247.5501660356 0.415E-03 1.0395215633 0.0443569019 45.3328
18 -247.5503678494 0.441E-03 1.0399473895 0.0444206128 46.7319
19 -247.5502166667 0.444E-03 1.0386244329 0.0444037925 48.4157
20 -247.5502208148 0.421E-03 1.0387435423 0.0444056005 52.4325
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.554268 GB ] [ VIRT MEM : 9.421658 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 185.599129 s ] [ CPU TIME: 12784.091107 s ] <<<<< ..
* Number of generators 81920
.. >>>>> [ RES MEM : 3.554268 GB ] [ VIRT MEM : 9.421658 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 185.599706 s ] [ CPU TIME: 12784.132525 s ] <<<<< ..
* Number of selectors 81920
* Number of comb teeth 100
* pt2_n_tasks_max 9
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.7580672511594249
Summary at N_det = 81920
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -247.34166811
# PT2 -0.20883118 0.00043023
# rPT2 -0.19993853 0.00041191
#
# E+PT2 -247.55049929 0.00043023
# E+rPT2 -247.54160664 0.00041191
# ============ =============================
N_det = 81920
N_states = 1
* State 1
< S^2 > = 1.358374255142987E-002
E = -247.341668110081
Variance = 1.03977031582707
PT norm = 0.210895465435705
PT2 = -0.208831175297272
rPT2 = -0.199938529831382
E+PT2 = -247.550499285378 +/- 4.302332622279191E-004
E+rPT2 = -247.541606639912 +/- 4.119126649168151E-004
-----
Energy components
=================
State 1
---------
Vnn = 206.521977351895
Ven = -988.876041372934
Vee = 287.928085376918
Vecp = 0.000000000000000E+000
T = 247.084310534041
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2466 -247.58581205
-0.3020 -247.58669101
-0.3609 -247.58671042
-0.4210 -247.58514194
-0.4760 -247.58469642
-0.5247 -247.58367888
-0.5635 -247.58296443
=========== ===================
* Number of unique beta determinants 20572
* Number of unique alpha determinants 20560
.. >>>>> [ RES MEM : 3.549343 GB ] [ VIRT MEM : 9.411980 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 187.355700 s ] [ CPU TIME: 12910.032565 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) 0.2781826145946980
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -247.3416692263 0.013584 0.100E-01
2 -247.3808843682 0.006825 0.335E-03
3 -247.3815714559 0.006608 0.642E-04
4 -247.3816375671 0.006646 0.382E-05
5 -247.3816445691 0.006652 0.478E-06
6 -247.3816453082 0.006651 0.256E-07
7 -247.3816453696 0.006652 0.148E-08
8 -247.3816453731 0.006652 0.898E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.686874 GB ] [ VIRT MEM : 9.616093 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 200.856497 s ] [ CPU TIME: 13874.390723 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.621063 GB ] [ VIRT MEM : 9.505245 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 200.865408 s ] [ CPU TIME: 13875.031800 s ] <<<<< ..
* Energy of state 1 -247.3816453731434
* S^2 of state 1 0.6652014139622411E-02
* Saved determinants 163840
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.548573 GB ] [ VIRT MEM : 9.431511 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 203.228004 s ] [ CPU TIME: 13942.117898 s ] <<<<< ..
* Number of generators 163840
.. >>>>> [ RES MEM : 3.548573 GB ] [ VIRT MEM : 9.431511 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 203.228773 s ] [ CPU TIME: 13942.173682 s ] <<<<< ..
* Number of selectors 163840
* Number of comb teeth 100
* pt2_n_tasks_max 17
* PT2 Energy denominator -247.3816453731434
.. >>>>> [ RES MEM : 3.562523 GB ] [ VIRT MEM : 9.446053 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 203.284600 s ] [ CPU TIME: 13946.182450 s ] <<<<< ..
* Number of generators 163840
.. >>>>> [ RES MEM : 3.562523 GB ] [ VIRT MEM : 9.446053 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 203.285371 s ] [ CPU TIME: 13946.238115 s ] <<<<< ..
* Number of selectors 163840
* Number of comb teeth 100
* pt2_n_tasks_max 17
* Number of tasks 243161
* Number of fragmented tasks 21860
* Number of threads for PT2 72
* Memory (Gb) 1.781458455324173
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -247.5543961217 0.771E-03 0.9079594491 0.0347286450 30.0591
4 -247.5552495904 0.114E-02 0.9131024115 0.0348555323 36.8652
5 -247.5551199599 0.871E-03 0.9129567507 0.0347941720 40.0293
6 -247.5554023225 0.762E-03 0.9165223661 0.0347882290 42.1201
7 -247.5555689024 0.627E-03 0.9188077522 0.0347619748 48.8840
8 -247.5549493401 0.839E-03 0.9139611351 0.0346975873 53.6463
9 -247.5551917889 0.778E-03 0.9150713810 0.0347546819 59.8753
11 -247.5556211305 0.728E-03 0.9183534108 0.0348040466 61.3090
12 -247.5552397857 0.769E-03 0.9165153672 0.0347335231 63.6375
13 -247.5554503977 0.738E-03 0.9173728542 0.0347881176 64.7357
14 -247.5553743743 0.687E-03 0.9187422638 0.0347105431 70.5851
15 -247.5554248753 0.710E-03 0.9197816958 0.0346996460 74.5060
16 -247.5554852578 0.666E-03 0.9198394287 0.0347213425 76.8753
17 -247.5555183492 0.626E-03 0.9206727663 0.0347016138 78.1239
18 -247.5554302600 0.596E-03 0.9202771727 0.0346847690 82.5136
19 -247.5553887126 0.565E-03 0.9202806905 0.0346683346 86.5979
20 -247.5551982166 0.569E-03 0.9189935196 0.0346387096 90.7844
21 -247.5550430375 0.544E-03 0.9178486114 0.0346223025 92.5721
22 -247.5551414605 0.528E-03 0.9184644242 0.0346363648 96.9026
23 -247.5552585474 0.518E-03 0.9193914248 0.0346516835 98.9031
24 -247.5552285856 0.497E-03 0.9194036949 0.0346383830 103.1095
26 -247.5552401511 0.461E-03 0.9189824534 0.0346630820 105.8781
27 -247.5551885249 0.446E-03 0.9189998076 0.0346433712 110.7150
28 -247.5552762560 0.439E-03 0.9193090914 0.0346644620 116.6638
30 -247.5551940626 0.432E-03 0.9186923961 0.0346589060 119.0492
31 -247.5551266759 0.424E-03 0.9178498388 0.0346638777 122.5340
32 -247.5550722368 0.414E-03 0.9177237953 0.0346471741 125.1682
33 -247.5549826852 0.411E-03 0.9170590426 0.0346343972 127.7200
34 -247.5550799430 0.406E-03 0.9176543699 0.0346506297 130.7636
35 -247.5551221476 0.397E-03 0.9182308872 0.0346477069 138.1539
37 -247.5550770207 0.376E-03 0.9179195266 0.0346434872 141.9381
39 -247.5550624250 0.347E-03 0.9177163508 0.0346442678 143.3851
40 -247.5551454248 0.348E-03 0.9184289110 0.0346522827 146.1267
41 -247.5551184935 0.340E-03 0.9183281556 0.0346470345 147.6941
42 -247.5550962209 0.333E-03 0.9184060262 0.0346360180 150.5170
43 -247.5550098249 0.336E-03 0.9179046788 0.0346204224 157.6022
44 -247.5548966165 0.348E-03 0.9171698697 0.0346035002 160.1827
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.254364 GB ] [ VIRT MEM : 9.916805 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 364.199451 s ] [ CPU TIME: 25440.708906 s ] <<<<< ..
* Number of generators 163840
.. >>>>> [ RES MEM : 4.254364 GB ] [ VIRT MEM : 9.916805 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 364.200238 s ] [ CPU TIME: 25440.764929 s ] <<<<< ..
* Number of selectors 163840
* Number of comb teeth 100
* pt2_n_tasks_max 17
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.7992111742529991
Summary at N_det = 163840
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -247.38164537
# PT2 -0.17323252 0.00031976
# rPT2 -0.16743742 0.00030906
#
# E+PT2 -247.55487789 0.00031976
# E+rPT2 -247.54908279 0.00030906
# ============ =============================
N_det = 163840
N_states = 1
* State 1
< S^2 > = 6.652014139622411E-003
E = -247.381645373143
Variance = 0.916643492652927
PT norm = 0.186039158127918
PT2 = -0.173232520938636
rPT2 = -0.167437416779673
E+PT2 = -247.554877894082 +/- 3.197599240920753E-004
E+rPT2 = -247.549082789923 +/- 3.090630753945256E-004
-----
Energy components
=================
State 1
---------
Vnn = 206.521977351895
Ven = -988.856666972865
Vee = 287.853674270962
Vecp = 0.000000000000000E+000
T = 247.099369976865
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1999 -247.58759800
-0.2466 -247.58660766
-0.3020 -247.58683957
-0.3609 -247.58680753
-0.4210 -247.58566973
-0.4760 -247.58524772
-0.5247 -247.58440831
=========== ===================
* Number of unique beta determinants 42100
* Number of unique alpha determinants 41993
.. >>>>> [ RES MEM : 4.336391 GB ] [ VIRT MEM : 9.994713 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 370.281901 s ] [ CPU TIME: 25877.137426 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) 0.5590648241341114
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -247.3816456227 0.006652 0.536E-02
2 -247.4034730679 0.003578 0.373E-03
3 -247.4041637329 0.003588 0.463E-04
4 -247.4042752439 0.003721 0.130E-04
5 -247.4042986420 0.003773 0.295E-05
6 -247.4043028106 0.003782 0.142E-06
7 -247.4043031475 0.003778 0.109E-07
8 -247.4043031743 0.003776 0.905E-09
9 -247.4043031765 0.003775 0.716E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.683060 GB ] [ VIRT MEM : 10.374847 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 422.620467 s ] [ CPU TIME: 29590.550036 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.390125 GB ] [ VIRT MEM : 10.007160 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 422.694143 s ] [ CPU TIME: 29595.841405 s ] <<<<< ..
* Energy of state 1 -247.4043031764606
* S^2 of state 1 0.3775254915747955E-02
* Saved determinants 327680
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.393482 GB ] [ VIRT MEM : 10.007160 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 427.211588 s ] [ CPU TIME: 29695.535533 s ] <<<<< ..
* Number of generators 327680
.. >>>>> [ RES MEM : 4.393482 GB ] [ VIRT MEM : 10.007160 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 427.212772 s ] [ CPU TIME: 29695.620901 s ] <<<<< ..
* Number of selectors 327680
* Number of comb teeth 100
* pt2_n_tasks_max 33
* PT2 Energy denominator -247.4043031764606
.. >>>>> [ RES MEM : 4.432503 GB ] [ VIRT MEM : 10.047207 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 427.332351 s ] [ CPU TIME: 29704.208770 s ] <<<<< ..
* Number of generators 327680
.. >>>>> [ RES MEM : 4.432503 GB ] [ VIRT MEM : 10.047207 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 427.333492 s ] [ CPU TIME: 29704.291199 s ] <<<<< ..
* Number of selectors 327680
* Number of comb teeth 100
* pt2_n_tasks_max 33
* Number of tasks 462084
* Number of fragmented tasks 25600
* Number of threads for PT2 72
* Memory (Gb) 3.556503659486771
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -247.5566936169 0.290E-03 0.8413522753 0.0290922731 61.8216
4 -247.5573434881 0.711E-03 0.8447070651 0.0292168073 71.9156
5 -247.5577372617 0.683E-03 0.8465092956 0.0293046885 73.5115
6 -247.5576355451 0.560E-03 0.8464418872 0.0292643391 88.9808
7 -247.5575960470 0.449E-03 0.8456951415 0.0292741407 100.4267
8 -247.5571633325 0.593E-03 0.8442460374 0.0291671141 107.2309
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.067543 GB ] [ VIRT MEM : 10.365002 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 535.876917 s ] [ CPU TIME: 37416.349172 s ] <<<<< ..
* Number of generators 327680
.. >>>>> [ RES MEM : 5.067543 GB ] [ VIRT MEM : 10.365002 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 535.878063 s ] [ CPU TIME: 37416.432664 s ] <<<<< ..
* Number of selectors 327680
* Number of comb teeth 100
* pt2_n_tasks_max 33
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8226841229562539
Summary at N_det = 327680
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -247.40430318
# PT2 -0.15286016 0.00059256
# rPT2 -0.14852802 0.00057577
#
# E+PT2 -247.55716333 0.00059256
# E+rPT2 -247.55283120 0.00057577
# ============ =============================
N_det = 327680
N_states = 1
* State 1
< S^2 > = 3.775254915747955E-003
E = -247.404303176461
Variance = 0.844246037353567
PT norm = 0.170783822587408
PT2 = -0.152860156024297
rPT2 = -0.148528022258343
E+PT2 = -247.557163332485 +/- 5.925626006331655E-004
E+rPT2 = -247.552831198719 +/- 5.757690782568283E-004
-----
Energy components
=================
State 1
---------
Vnn = 206.521977351895
Ven = -988.843567391121
Vee = 287.803836122526
Vecp = 0.000000000000000E+000
T = 247.113450740239
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1674 -247.58227390
-0.1999 -247.58560532
-0.2466 -247.58587501
-0.3020 -247.58631286
-0.3609 -247.58643008
-0.4210 -247.58561642
-0.4760 -247.58528927
=========== ===================
* Number of unique beta determinants 85505
* Number of unique alpha determinants 85111
.. >>>>> [ RES MEM : 5.006245 GB ] [ VIRT MEM : 10.298454 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 554.678008 s ] [ CPU TIME: 38765.053964 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) 1.121860243380070
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -247.4043032058 0.003775 0.228E-02
2 -247.4137995324 0.002992 0.313E-03
3 -247.4142852773 0.003089 0.636E-04
4 -247.4144422441 0.003262 0.264E-04
5 -247.4144929689 0.003334 0.194E-05
6 -247.4144984021 0.003332 0.244E-06
7 -247.4144990319 0.003317 0.385E-07
8 -247.4144991270 0.003307 0.525E-08
9 -247.4144991393 0.003304 0.645E-09
10 -247.4144991411 0.003303 0.912E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 5.595734 GB ] [ VIRT MEM : 11.007660 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 735.549775 s ] [ CPU TIME: 51578.676806 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.980644 GB ] [ VIRT MEM : 10.273762 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 735.623968 s ] [ CPU TIME: 51584.005826 s ] <<<<< ..
* Energy of state 1 -247.4144991411140
* S^2 of state 1 0.3302872866403163E-02
* Saved determinants 655360
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.980450 GB ] [ VIRT MEM : 10.270031 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 744.371513 s ] [ CPU TIME: 51742.968728 s ] <<<<< ..
* Number of generators 655356
.. >>>>> [ RES MEM : 4.980450 GB ] [ VIRT MEM : 10.270031 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 744.373391 s ] [ CPU TIME: 51743.103986 s ] <<<<< ..
* Number of selectors 655356
* Number of comb teeth 100
* pt2_n_tasks_max 66
* PT2 Energy denominator -247.4144991411140
.. >>>>> [ RES MEM : 5.058506 GB ] [ VIRT MEM : 10.348652 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 744.655995 s ] [ CPU TIME: 51763.400757 s ] <<<<< ..
* Number of generators 655356
.. >>>>> [ RES MEM : 5.058506 GB ] [ VIRT MEM : 10.348652 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 744.657832 s ] [ CPU TIME: 51763.533030 s ] <<<<< ..
* Number of selectors 655356
* Number of comb teeth 100
* pt2_n_tasks_max 66
* Number of tasks 920858
* Number of fragmented tasks 27986
* Number of threads for PT2 72
* Memory (Gb) 7.106630735546350
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -247.5613773833 0.811E-03 0.8255146575 0.0274879349 132.0671
4 -247.5613820823 0.377E-03 0.8266134803 0.0274435317 161.7131
5 -247.5623311924 0.105E-02 0.8321006583 0.0276299636 168.4500
6 -247.5619127532 0.956E-03 0.8284452448 0.0275856322 179.4331
7 -247.5619603931 0.810E-03 0.8291108321 0.0275884412 194.3258
8 -247.5615187566 0.834E-03 0.8273570660 0.0274805129 206.6033
9 -247.5614089818 0.741E-03 0.8258710479 0.0274988691 216.2160
11 -247.5616128534 0.615E-03 0.8259493115 0.0275863116 218.1100
12 -247.5616319791 0.561E-03 0.8257049058 0.0276044049 242.9256
13 -247.5613595083 0.585E-03 0.8239397140 0.0275552090 255.6411
14 -247.5610936162 0.605E-03 0.8219532485 0.0275163207 264.4480
16 -247.5608262366 0.558E-03 0.8196839843 0.0274931995 267.6560
17 -247.5606964828 0.506E-03 0.8195068972 0.0274477659 280.8521
18 -247.5605650406 0.495E-03 0.8185975037 0.0274270146 295.5130
19 -247.5604050479 0.495E-03 0.8177809782 0.0273937117 315.2000
20 -247.5602496418 0.495E-03 0.8167552876 0.0273696500 331.8430
21 -247.5600524136 0.511E-03 0.8155118565 0.0273394005 345.1760
23 -247.5598058637 0.491E-03 0.8146479781 0.0272741237 356.4656
24 -247.5597939991 0.470E-03 0.8150522240 0.0272541549 372.0270
27 -247.5599563867 0.549E-03 0.8149051168 0.0273142184 378.1990
28 -247.5599046591 0.532E-03 0.8145364290 0.0273049876 413.0360
29 -247.5597198385 0.546E-03 0.8131973824 0.0272838428 429.6783
32 -247.5601039148 0.607E-03 0.8154178549 0.0273618579 457.4995
34 -247.5601066018 0.594E-03 0.8156485306 0.0273571029 463.4270
35 -247.5600397919 0.560E-03 0.8153708044 0.0273408094 471.1211
36 -247.5599554367 0.550E-03 0.8147140416 0.0273332950 478.6340
37 -247.5601085943 0.557E-03 0.8155299210 0.0273611133 496.6911
38 -247.5600271910 0.548E-03 0.8151296154 0.0273455795 498.0907
39 -247.5600052003 0.534E-03 0.8151481571 0.0273377665 509.2137
42 -247.5598567851 0.496E-03 0.8146273749 0.0273025141 528.4260
43 -247.5598033234 0.487E-03 0.8142476271 0.0272952627 550.0150
44 -247.5597739965 0.477E-03 0.8141493817 0.0272880517 551.1933
47 -247.5599406028 0.458E-03 0.8151727946 0.0273141267 567.3200
48 -247.5599149446 0.449E-03 0.8150593251 0.0273086038 588.0414
49 -247.5599358842 0.441E-03 0.8152180264 0.0273108014 597.6670
50 -247.5600300149 0.430E-03 0.8158626224 0.0273227973 607.5670
52 -247.5601129063 0.419E-03 0.8164600281 0.0273356272 618.4610
53 -247.5601727248 0.415E-03 0.8168176316 0.0273468738 619.5210
54 -247.5601745250 0.407E-03 0.8168526862 0.0273471276 621.7371
55 -247.5602057474 0.401E-03 0.8169194816 0.0273556848 636.9952
58 -247.5603130007 0.381E-03 0.8174577274 0.0273786142 651.7921
59 -247.5602739315 0.376E-03 0.8173183574 0.0273690376 654.2284
62 -247.5604005521 0.375E-03 0.8180462782 0.0273933142 660.4262
63 -247.5605189242 0.387E-03 0.8184976400 0.0274208727 674.4844
67 -247.5603979751 0.379E-03 0.8181568391 0.0273887564 682.6670
68 -247.5604041701 0.374E-03 0.8182627583 0.0273880150 700.6431
69 -247.5603924647 0.368E-03 0.8181643352 0.0273869350 703.9674
70 -247.5604399189 0.366E-03 0.8184310457 0.0273964830 714.8620
73 -247.5604210083 0.355E-03 0.8182939478 0.0273925594 722.0640
74 -247.5604182251 0.350E-03 0.8182477437 0.0273936991 743.2120
78 -247.5605063208 0.337E-03 0.8187359150 0.0274088405 750.2384
79 -247.5605090413 0.333E-03 0.8188396423 0.0274065594 773.9089
80 -247.5604830206 0.330E-03 0.8185760061 0.0274050706 785.1480
83 -247.5605291562 0.319E-03 0.8189151550 0.0274120238 794.5980
85 -247.5605737995 0.313E-03 0.8193309011 0.0274159024 810.6105
87 -247.5606623733 0.304E-03 0.8198199996 0.0274317545 829.9590
91 -247.5606333558 0.295E-03 0.8196876067 0.0274241322 837.2090
94 -247.5604940989 0.300E-03 0.8190321955 0.0273938059 860.1877
97 -247.5605241566 0.294E-03 0.8191489279 0.0274006041 863.6710
98 -247.5605424464 0.292E-03 0.8191821274 0.0274066442 870.5481
99 -247.5605838727 0.292E-03 0.8194006722 0.0274145174 873.7210
101 -247.5604709123 0.291E-03 0.8188855111 0.0273900078 889.4389
104 -247.5604864811 0.285E-03 0.8190432011 0.0273906760 904.1017
106 -247.5603871300 0.288E-03 0.8184033023 0.0273756328 914.7623
107 -247.5603667287 0.286E-03 0.8181962928 0.0273745903 920.6513
109 -247.5604392415 0.288E-03 0.8187506591 0.0273833977 929.8858
112 -247.5605042800 0.279E-03 0.8190675251 0.0273972383 940.7555
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.628056 GB ] [ VIRT MEM : 10.338570 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1692.403040 s ] [ CPU TIME: 119599.643871 s ] <<<<< ..
* Number of generators 655356
.. >>>>> [ RES MEM : 5.628056 GB ] [ VIRT MEM : 10.338570 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1692.404862 s ] [ CPU TIME: 119599.773404 s ] <<<<< ..
* Number of selectors 655356
* 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 0.8310708739980212
Summary at N_det = 655360
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -247.41449914
# PT2 -0.14604273 0.00027900
# rPT2 -0.14214741 0.00027156
#
# E+PT2 -247.56054187 0.00027900
# E+rPT2 -247.55664656 0.00027156
# ============ =============================
N_det = 655360
N_states = 1
* State 1
< S^2 > = 3.302872866403163E-003
E = -247.414499141114
Variance = 0.819290725774620
PT norm = 0.165539601941580
PT2 = -0.146042731345184
rPT2 = -0.142147414596788
E+PT2 = -247.560541872459 +/- 2.789970666002027E-004
E+rPT2 = -247.556646555711 +/- 2.715555326308579E-004
-----
Energy components
=================
State 1
---------
Vnn = 206.521977351895
Ven = -988.837210786456
Vee = 287.776357105613
Vecp = 0.000000000000000E+000
T = 247.124377187834
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1485 -247.64164522
-0.1674 -247.59500906
-0.1999 -247.59028338
-0.2466 -247.58842112
-0.3020 -247.58795504
-0.3609 -247.58765644
-0.4210 -247.58673577
=========== ===================
* Number of unique beta determinants 171965
* Number of unique alpha determinants 169027
.. >>>>> [ RES MEM : 4.901531 GB ] [ VIRT MEM : 9.724304 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1740.802438 s ] [ CPU TIME: 122974.661391 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) 2.246417127549648
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -247.4144991420 0.003303 0.971E-03
2 -247.4185191358 0.003671 0.114E-03
3 -247.4186837511 0.003819 0.238E-04
4 -247.4187318055 0.004008 0.721E-05
5 -247.4187466748 0.004119 0.670E-06
6 -247.4187484523 0.004136 0.163E-06
7 -247.4187487703 0.004136 0.262E-07
8 -247.4187488380 0.004132 0.369E-08
9 -247.4187488477 0.004130 0.510E-09
10 -247.4187488492 0.004129 0.980E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 6.052242 GB ] [ VIRT MEM : 11.114281 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2187.929855 s ] [ CPU TIME: 154493.365947 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.821800 GB ] [ VIRT MEM : 9.647961 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2188.091011 s ] [ CPU TIME: 154499.519226 s ] <<<<< ..
* Energy of state 1 -247.4187488491764
* S^2 of state 1 0.4128656926851714E-02
* Saved determinants 1310720
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.734509 GB ] [ VIRT MEM : 9.555023 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2205.591043 s ] [ CPU TIME: 154788.744631 s ] <<<<< ..
* Number of generators 1310634
.. >>>>> [ RES MEM : 4.734509 GB ] [ VIRT MEM : 9.555023 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2205.594335 s ] [ CPU TIME: 154788.981501 s ] <<<<< ..
* Number of selectors 1310634
* Number of comb teeth 100
* pt2_n_tasks_max 132
* PT2 Energy denominator -247.4187488491764
.. >>>>> [ RES MEM : 4.914883 GB ] [ VIRT MEM : 9.736698 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2206.359102 s ] [ CPU TIME: 154843.043098 s ] <<<<< ..
* Number of generators 1310634
.. >>>>> [ RES MEM : 4.914883 GB ] [ VIRT MEM : 9.736698 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2206.362343 s ] [ CPU TIME: 154843.276224 s ] <<<<< ..
* Number of selectors 1310634
* Number of comb teeth 100
* pt2_n_tasks_max 132
* Number of tasks 1749575
* Number of fragmented tasks 29120
* Number of threads for PT2 72
* Memory (Gb) 14.20688288353383
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -247.5608882025 0.266E-02 0.7973677195 0.0266822674 240.4830
4 -247.5596548734 0.231E-02 0.7898951594 0.0264488169 257.0659
5 -247.5613434759 0.251E-02 0.7996452425 0.0267501734 289.0077
6 -247.5613021283 0.202E-02 0.7986722755 0.0267650757 334.9323
7 -247.5608354811 0.178E-02 0.7958680790 0.0266881265 387.8699
10 -247.5603434630 0.128E-02 0.7958102239 0.0265161759 392.5126
11 -247.5610718473 0.137E-02 0.7991376067 0.0266631635 434.8882
12 -247.5614967448 0.132E-02 0.8008076681 0.0267681351 484.2889
14 -247.5617843656 0.118E-02 0.8022359167 0.0268274191 522.3924
15 -247.5615441422 0.111E-02 0.8012120756 0.0267695111 527.3279
17 -247.5611687751 0.103E-02 0.7989023696 0.0267132872 552.0819
19 -247.5611667827 0.919E-03 0.7995709908 0.0266870736 621.9061
20 -247.5609967078 0.888E-03 0.7985569438 0.0266615563 632.5309
22 -247.5608077797 0.787E-03 0.7982605466 0.0265963222 640.1081
23 -247.5611429717 0.825E-03 0.8002902062 0.0266521181 688.5886
24 -247.5609413986 0.815E-03 0.7990415910 0.0266166728 699.9439
25 -247.5609643881 0.782E-03 0.7992840555 0.0266158177 713.2867
27 -247.5610366735 0.736E-03 0.8002082655 0.0266126210 757.7900
29 -247.5611249610 0.689E-03 0.8015006587 0.0266032151 774.5441
30 -247.5610243225 0.673E-03 0.8015189080 0.0265664820 811.5204
31 -247.5608606844 0.678E-03 0.8005149600 0.0265379449 817.0849
32 -247.5607854268 0.660E-03 0.7999397986 0.0265277794 830.2379
33 -247.5608494068 0.643E-03 0.8001073581 0.0265458991 856.4234
34 -247.5607991337 0.626E-03 0.8000543241 0.0265304618 888.7966
35 -247.5608024911 0.607E-03 0.8001424499 0.0265277489 900.8629
36 -247.5606942764 0.600E-03 0.7995679853 0.0265058312 930.3444
37 -247.5608608518 0.573E-03 0.8001082560 0.0265516447 946.4679
39 -247.5608544292 0.543E-03 0.8003306388 0.0265377145 975.2229
41 -247.5610506080 0.550E-03 0.8019021948 0.0265624166 983.1999
42 -247.5609362492 0.549E-03 0.8014912540 0.0265338614 1044.0489
46 -247.5607464523 0.508E-03 0.8001432536 0.0265097331 1052.5659
47 -247.5606346156 0.509E-03 0.7994235342 0.0264914670 1082.0469
48 -247.5605767958 0.499E-03 0.7994124177 0.0264701009 1134.8441
50 -247.5605039233 0.481E-03 0.7993211526 0.0264502177 1136.2886
51 -247.5604740395 0.473E-03 0.7989829673 0.0264510880 1154.8291
54 -247.5605535247 0.435E-03 0.7999494115 0.0264448392 1197.5079
55 -247.5605226547 0.428E-03 0.7999216404 0.0264358716 1221.8492
56 -247.5604555992 0.426E-03 0.7992753510 0.0264316303 1222.9634
58 -247.5605474007 0.425E-03 0.7998581401 0.0264457535 1235.1442
60 -247.5605565809 0.414E-03 0.8001434385 0.0264390524 1264.2247
62 -247.5606440427 0.418E-03 0.8004779527 0.0264603489 1267.0644
63 -247.5606384917 0.412E-03 0.8004152915 0.0264602600 1276.7629
67 -247.5606326549 0.405E-03 0.8003512799 0.0264632419 1289.6536
68 -247.5606067320 0.400E-03 0.8002717554 0.0264562199 1307.2399
69 -247.5605527967 0.398E-03 0.7999576119 0.0264466802 1331.2883
71 -247.5607469769 0.410E-03 0.8012840151 0.0264745835 1337.6748
72 -247.5607956586 0.407E-03 0.8016066925 0.0264823317 1342.9749
74 -247.5608018892 0.396E-03 0.8017156927 0.0264803988 1389.2179
76 -247.5607811283 0.392E-03 0.8016948589 0.0264738699 1434.7781
77 -247.5608564342 0.394E-03 0.8021237560 0.0264893835 1446.5374
79 -247.5608582730 0.384E-03 0.8021087973 0.0264899944 1465.2769
80 -247.5608582456 0.380E-03 0.8021516207 0.0264894074 1467.8959
82 -247.5608703569 0.370E-03 0.8021300248 0.0264950577 1474.8612
84 -247.5608920878 0.364E-03 0.8022115832 0.0264996134 1510.1039
85 -247.5609141182 0.361E-03 0.8023516925 0.0265023283 1513.3584
86 -247.5609495105 0.358E-03 0.8026170228 0.0265067637 1517.9342
89 -247.5610190493 0.356E-03 0.8030767445 0.0265160011 1520.3539
90 -247.5610812100 0.357E-03 0.8034852697 0.0265255214 1548.7389
91 -247.5610494339 0.355E-03 0.8031453727 0.0265246802 1577.1529
92 -247.5610293949 0.352E-03 0.8029265144 0.0265246557 1582.8560
95 -247.5610389143 0.344E-03 0.8028555093 0.0265311138 1587.4509
97 -247.5610864606 0.339E-03 0.8031198557 0.0265393168 1624.4439
98 -247.5610495257 0.337E-03 0.8029394278 0.0265314027 1675.0949
103 -247.5610301515 0.327E-03 0.8027052472 0.0265321716 1712.1771
107 -247.5610250211 0.322E-03 0.8025836940 0.0265335659 1714.5539
108 -247.5610234217 0.319E-03 0.8025140373 0.0265359678 1719.1259
109 -247.5610267497 0.316E-03 0.8025104214 0.0265369589 1751.0539
112 -247.5610811866 0.315E-03 0.8028899210 0.0265441536 1761.2133
113 -247.5610841909 0.312E-03 0.8029434136 0.0265438272 1772.6443
114 -247.5611187201 0.311E-03 0.8031908751 0.0265480527 1802.9628
118 -247.5611392381 0.302E-03 0.8034253241 0.0265485966 1807.1108
122 -247.5610952627 0.296E-03 0.8030636912 0.0265434709 1862.5029
124 -247.5610840860 0.292E-03 0.8028756897 0.0265445184 1885.0811
125 -247.5611209454 0.292E-03 0.8031207947 0.0265500142 1905.4739
126 -247.5611259054 0.289E-03 0.8032968916 0.0265469095 1917.5007
128 -247.5612039696 0.285E-03 0.8038354107 0.0265575699 1947.1639
129 -247.5611973457 0.283E-03 0.8038700576 0.0265539064 1953.5164
134 -247.5612309339 0.276E-03 0.8042130122 0.0265548341 1992.1639
137 -247.5612078058 0.272E-03 0.8040812756 0.0265509405 2004.5066
139 -247.5612205880 0.266E-03 0.8041755675 0.0265525866 2052.2181
142 -247.5611634662 0.264E-03 0.8039196471 0.0265398661 2063.8864
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 6.246338 GB ] [ VIRT MEM : 10.613270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4275.645694 s ] [ CPU TIME: 302817.164270 s ] <<<<< ..
* Number of generators 1310634
.. >>>>> [ RES MEM : 6.246338 GB ] [ VIRT MEM : 10.613270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4275.649024 s ] [ CPU TIME: 302817.403657 s ] <<<<< ..
* Number of selectors 1310634
* 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 0.8352889510556025
Summary at N_det = 1310720
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -247.41874885
# PT2 -0.14241862 0.00025900
# rPT2 -0.13873617 0.00025230
#
# E+PT2 -247.56116747 0.00025900
# E+rPT2 -247.55748502 0.00025230
# ============ =============================
N_det = 1310720
N_states = 1
* State 1
< S^2 > = 4.128656926851714E-003
E = -247.418748849176
Variance = 0.803844432347987
PT norm = 0.162919658244422
PT2 = -0.142418615890395
rPT2 = -0.138736167457859
E+PT2 = -247.561167465067 +/- 2.589982538513172E-004
E+rPT2 = -247.557485016634 +/- 2.523014627895472E-004
-----
Energy components
=================
State 1
---------
Vnn = 206.521977351895
Ven = -988.838424738861
Vee = 287.765619506831
Vecp = 0.000000000000000E+000
T = 247.132079030959
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1421 -247.59158541
-0.1485 -247.62592832
-0.1674 -247.59766527
-0.1999 -247.59197701
-0.2466 -247.58959073
-0.3020 -247.58881199
-0.3609 -247.58835169
=========== ===================
* Number of unique beta determinants 336403
* Number of unique alpha determinants 338099
.. >>>>> [ RES MEM : 6.257885 GB ] [ VIRT MEM : 11.123440 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4379.584372 s ] [ CPU TIME: 310076.001732 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) 4.475483998656273
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -247.4187488506 0.004129 0.370E-03
2 -247.4203585849 0.004557 0.171E-04
3 -247.4203901823 0.004559 0.364E-05
4 -247.4203951024 0.004583 0.479E-06
5 -247.4203961889 0.004595 0.818E-07
6 -247.4203963759 0.004592 0.167E-07
7 -247.4203964109 0.004593 0.217E-08
8 -247.4203964179 0.004592 0.675E-09
9 -247.4203964195 0.004591 0.970E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 8.418411 GB ] [ VIRT MEM : 13.856853 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5276.106879 s ] [ CPU TIME: 372700.504969 s ] <<<<< ..
.. >>>>> [ RES MEM : 6.074730 GB ] [ VIRT MEM : 10.925690 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5276.368582 s ] [ CPU TIME: 372707.285472 s ] <<<<< ..
* Energy of state 1 -247.4203964194879
* S^2 of state 1 0.4591295057888612E-02
* Saved determinants 2621440
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 6.056126 GB ] [ VIRT MEM : 10.851761 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5311.375549 s ] [ CPU TIME: 373237.899721 s ] <<<<< ..
* Number of generators 2620858
.. >>>>> [ RES MEM : 6.056126 GB ] [ VIRT MEM : 10.851761 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5311.381874 s ] [ CPU TIME: 373238.353929 s ] <<<<< ..
* Number of selectors 2620858
* Number of comb teeth 100
* pt2_n_tasks_max 263
* PT2 Energy denominator -247.4203964194879
.. >>>>> [ RES MEM : 6.320259 GB ] [ VIRT MEM : 11.117706 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5313.032957 s ] [ CPU TIME: 373340.033365 s ] <<<<< ..
* Number of generators 2620858
.. >>>>> [ RES MEM : 6.320259 GB ] [ VIRT MEM : 11.117706 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5313.039196 s ] [ CPU TIME: 373340.481730 s ] <<<<< ..
* Number of selectors 2620858
* Number of comb teeth 100
* pt2_n_tasks_max 263
* Number of tasks 3362943
* Number of fragmented tasks 29383
* Number of threads for PT2 72
* Memory (Gb) 28.40734141193330
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -247.5635898679 0.101E-02 0.8126549183 0.0265189240 409.5586
4 -247.5621467911 0.163E-02 0.8068642878 0.0261622481 481.5205
5 -247.5613313350 0.151E-02 0.8000891653 0.0260824421 518.1852
6 -247.5627081848 0.189E-02 0.8069053372 0.0263708646 587.8832
7 -247.5617278993 0.190E-02 0.7993497409 0.0262539565 646.9615
8 -247.5612621076 0.170E-02 0.7959033520 0.0261970241 677.8512
9 -247.5609520246 0.153E-02 0.7935717179 0.0261643799 735.2992
11 -247.5608611287 0.119E-02 0.7925924814 0.0261773428 762.8532
12 -247.5607929440 0.108E-02 0.7908906472 0.0262077260 818.2148
13 -247.5609586725 0.101E-02 0.7925596105 0.0262182553 952.5402
14 -247.5607930947 0.948E-03 0.7928612427 0.0261537099 960.7852
15 -247.5612920205 0.102E-02 0.7970704964 0.0262000160 997.9266
17 -247.5614014987 0.934E-03 0.7975244544 0.0262283380 1052.5486
19 -247.5612495859 0.847E-03 0.7973943530 0.0261776216 1140.4771
20 -247.5610870737 0.820E-03 0.7969080551 0.0261338774 1170.1671
22 -247.5614033788 0.781E-03 0.7990139735 0.0261733981 1222.2683
23 -247.5615543309 0.761E-03 0.7998359890 0.0262021160 1229.9736
24 -247.5613605686 0.754E-03 0.7984879258 0.0261721727 1301.9952
25 -247.5614030827 0.725E-03 0.7994713224 0.0261573279 1326.8532
26 -247.5613493858 0.698E-03 0.7996868742 0.0261344841 1356.2160
27 -247.5612799884 0.675E-03 0.7993063756 0.0261202015 1362.8633
28 -247.5612258748 0.653E-03 0.7986739566 0.0261210244 1423.4461
29 -247.5613042967 0.634E-03 0.7991774141 0.0261316338 1505.5172
30 -247.5614009857 0.620E-03 0.7996970155 0.0261477253 1518.5421
31 -247.5613790401 0.616E-03 0.7997311694 0.0261410387 1554.9473
32 -247.5613574385 0.596E-03 0.7991126468 0.0261559993 1602.9607
33 -247.5612805160 0.583E-03 0.7982897615 0.0261555833 1637.9708
34 -247.5612694290 0.566E-03 0.7984014996 0.0261476256 1653.4703
35 -247.5613957031 0.564E-03 0.7987173736 0.0261804999 1751.2113
38 -247.5613498770 0.538E-03 0.7983316761 0.0261786760 1769.4492
39 -247.5613870561 0.525E-03 0.7986547584 0.0261803385 1799.6373
41 -247.5615082104 0.533E-03 0.7996450899 0.0261948660 1907.7222
42 -247.5614847469 0.521E-03 0.7993639737 0.0261942765 1923.2812
43 -247.5614490887 0.516E-03 0.7990789447 0.0261884084 1991.3185
44 -247.5615497803 0.515E-03 0.7995423841 0.0262102635 2016.2052
47 -247.5611715294 0.528E-03 0.7974093431 0.0261397723 2101.7888
48 -247.5612673885 0.530E-03 0.7975744217 0.0261695476 2150.8044
50 -247.5613049993 0.520E-03 0.7977514625 0.0261759230 2189.3453
51 -247.5613431932 0.512E-03 0.7975144133 0.0261980117 2191.9943
53 -247.5614971089 0.499E-03 0.7984202678 0.0262235111 2234.4662
54 -247.5615455596 0.492E-03 0.7986717467 0.0262327112 2295.5592
58 -247.5614326584 0.465E-03 0.7980558722 0.0262094215 2349.2432
60 -247.5615158405 0.455E-03 0.7984680519 0.0262250065 2368.7035
63 -247.5614006520 0.440E-03 0.7977432885 0.0262077066 2443.0398
65 -247.5614216863 0.426E-03 0.7979576448 0.0262074982 2454.6322
68 -247.5615091512 0.424E-03 0.7982982586 0.0262330332 2501.2502
69 -247.5615000548 0.417E-03 0.7982570061 0.0262318949 2509.8941
71 -247.5616007368 0.412E-03 0.7988014157 0.0262509418 2579.4952
72 -247.5616186253 0.407E-03 0.7989766597 0.0262524408 2596.0850
74 -247.5616375044 0.396E-03 0.7991273098 0.0262550938 2612.9596
75 -247.5616773345 0.393E-03 0.7992742160 0.0262639640 2664.2792
77 -247.5615847217 0.388E-03 0.7985531776 0.0262514473 2710.3525
79 -247.5616046528 0.386E-03 0.7985495279 0.0262594309 2789.4329
80 -247.5616119873 0.381E-03 0.7986442339 0.0262597300 2834.2372
84 -247.5615533493 0.370E-03 0.7985376035 0.0262423649 2842.0252
85 -247.5615402792 0.366E-03 0.7983665247 0.0262423365 2896.6062
87 -247.5615871700 0.360E-03 0.7986262562 0.0262497278 2933.7323
88 -247.5615212478 0.362E-03 0.7982842199 0.0262366859 2951.6823
89 -247.5615123277 0.352E-03 0.7981384162 0.0262376364 2969.8102
91 -247.5615173736 0.353E-03 0.7982870058 0.0262349602 3019.4448
92 -247.5615242526 0.349E-03 0.7982813124 0.0262379053 3026.7922
94 -247.5615168067 0.344E-03 0.7981698841 0.0262398938 3075.2523
96 -247.5614986226 0.337E-03 0.7980579883 0.0262374083 3088.9876
97 -247.5615063593 0.333E-03 0.7981065155 0.0262384599 3120.4405
98 -247.5615119078 0.330E-03 0.7979977895 0.0262443360 3136.1583
100 -247.5615622902 0.327E-03 0.7982304351 0.0262550306 3151.5680
103 -247.5615422339 0.327E-03 0.7981653294 0.0262479358 3249.6365
105 -247.5615576099 0.322E-03 0.7982941435 0.0262498894 3288.4332
111 -247.5614577391 0.314E-03 0.7977038405 0.0262337680 3303.0074
113 -247.5615264227 0.306E-03 0.7980861734 0.0262455151 3378.0055
114 -247.5615547946 0.305E-03 0.7981555978 0.0262531823 3394.0143
115 -247.5615676546 0.303E-03 0.7982362387 0.0262556818 3450.9438
118 -247.5615897633 0.300E-03 0.7982451991 0.0262644932 3452.3847
120 -247.5616397993 0.309E-03 0.7984219659 0.0262760934 3543.4552
124 -247.5617018339 0.307E-03 0.7988846277 0.0262846002 3620.6532
126 -247.5616657390 0.304E-03 0.7985756798 0.0262812082 3641.8484
127 -247.5616630367 0.301E-03 0.7985635638 0.0262806368 3654.7963
128 -247.5616642860 0.299E-03 0.7985735417 0.0262807048 3670.3238
129 -247.5616366727 0.298E-03 0.7983996371 0.0262761760 3689.5972
133 -247.5616358193 0.291E-03 0.7985056461 0.0262737251 3725.5202
134 -247.5616166126 0.290E-03 0.7983967350 0.0262705286 3742.1840
136 -247.5616077108 0.279E-03 0.7983806073 0.0262668057 3752.7219
137 -247.5615966700 0.277E-03 0.7983180147 0.0262649982 3803.8813
138 -247.5615467072 0.280E-03 0.7980693873 0.0262547276 3845.1591
141 -247.5615814467 0.277E-03 0.7983869963 0.0262574856 3869.4157
143 -247.5615763066 0.275E-03 0.7983236812 0.0262574589 3899.0774
145 -247.5615521722 0.271E-03 0.7982082832 0.0262526911 3904.1343
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 8.641415 GB ] [ VIRT MEM : 12.748501 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9227.993894 s ] [ CPU TIME: 652067.085145 s ] <<<<< ..
* Number of generators 2620858
.. >>>>> [ RES MEM : 8.641415 GB ] [ VIRT MEM : 12.748501 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9228.000118 s ] [ CPU TIME: 652067.533332 s ] <<<<< ..
* Number of selectors 2620858
* 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 0.8367917378964437
Summary at N_det = 2621440
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -247.42039642
# PT2 -0.14115575 0.00027096
# rPT2 -0.13754483 0.00026403
#
# E+PT2 -247.56155217 0.00027096
# E+rPT2 -247.55794125 0.00026403
# ============ =============================
N_det = 2621440
N_states = 1
* State 1
< S^2 > = 4.591295057888612E-003
E = -247.420396419488
Variance = 0.798208283163164
PT norm = 0.162026822236207
PT2 = -0.141155752683694
rPT2 = -0.137544830726922
E+PT2 = -247.561552172172 +/- 2.709581434912149E-004
E+rPT2 = -247.557941250215 +/- 2.640267312667980E-004
-----
Energy components
=================
State 1
---------
Vnn = 206.521977351895
Ven = -988.839434142805
Vee = 287.761920338188
Vecp = 0.000000000000000E+000
T = 247.135140033235
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1387 -247.61061533
-0.1421 -247.59549666
-0.1485 -247.62207194
-0.1674 -247.59894618
-0.1999 -247.59296266
-0.2466 -247.59033998
-0.3020 -247.58939756
=========== ===================
* Number of unique beta determinants 617520
* Number of unique alpha determinants 620518
.. >>>>> [ RES MEM : 7.534760 GB ] [ VIRT MEM : 12.617580 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9473.231400 s ] [ CPU TIME: 669180.816588 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 5242880
* Number of threads for diagonalization 72
* Memory(Gb) 8.786356057971716
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
Update outputs
2020-11-10 09:34:31 +01:00
1 -247.4203964200 0.004591 0.399E-03
2 -247.4221579810 0.005131 0.178E-04
3 -247.4221935038 0.005186 0.396E-05
4 -247.4221989766 0.005233 0.613E-06
5 -247.4222004926 0.005268 0.124E-06
6 -247.4222008667 0.005282 0.298E-07
7 -247.4222009349 0.005287 0.418E-08
8 -247.4222009475 0.005286 0.105E-08
9 -247.4222009502 0.005285 0.185E-09
10 -247.4222009507 0.005284 0.288E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 12.458057 GB ] [ VIRT MEM : 18.481613 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11862.591197 s ] [ CPU TIME: 835814.239487 s ] <<<<< ..
.. >>>>> [ RES MEM : 7.380047 GB ] [ VIRT MEM : 12.464020 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11863.144566 s ] [ CPU TIME: 835820.725520 s ] <<<<< ..
* Energy of state 1 -247.4222009507290
* S^2 of state 1 0.5284220427696874E-02
* Saved determinants 5242880
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.013802 GB ] [ VIRT MEM : 12.100147 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11935.085536 s ] [ CPU TIME: 836774.942652 s ] <<<<< ..
* Number of generators 5240703
.. >>>>> [ RES MEM : 7.013802 GB ] [ VIRT MEM : 12.100147 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11935.097346 s ] [ CPU TIME: 836775.790992 s ] <<<<< ..
* Number of selectors 5240703
* Number of comb teeth 100
* pt2_n_tasks_max 525
* PT2 Energy denominator -247.4222009507290
.. >>>>> [ RES MEM : 8.000599 GB ] [ VIRT MEM : 13.090717 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11938.858503 s ] [ CPU TIME: 836967.990414 s ] <<<<< ..
* Number of generators 5240703
.. >>>>> [ RES MEM : 8.000599 GB ] [ VIRT MEM : 13.090717 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11938.869666 s ] [ CPU TIME: 836968.001493 s ] <<<<< ..
* Number of selectors 5240703
* Number of comb teeth 100
* pt2_n_tasks_max 525
* Number of tasks 6489993
* Number of fragmented tasks 29813
* Number of threads for PT2 72
* Memory (Gb) 37.19833308015019
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -247.5581896572 0.221E-02 0.7724468312 0.0251340129 752.3324
4 -247.5592137124 0.198E-02 0.7778248446 0.0253487608 924.4546
5 -247.5589230814 0.153E-02 0.7756168168 0.0253116899 1019.6594
6 -247.5586760301 0.126E-02 0.7716445160 0.0253579929 1201.6434
7 -247.5593672097 0.128E-02 0.7740055365 0.0255405874 1238.4640
8 -247.5595888513 0.115E-02 0.7762026645 0.0255465921 1390.9793
9 -247.5596867600 0.101E-02 0.7786157555 0.0255107864 1513.5644
10 -247.5599619740 0.948E-03 0.7798681030 0.0255611085 1590.1763
11 -247.5602463142 0.921E-03 0.7804098522 0.0256565519 1679.5086
12 -247.5602526532 0.839E-03 0.7800774322 0.0256733838 1816.1179
14 -247.5605228400 0.736E-03 0.7806832934 0.0257634341 1975.7073
15 -247.5608270918 0.751E-03 0.7830328620 0.0257976555 2068.5215
16 -247.5607967318 0.703E-03 0.7837071540 0.0257678954 2093.9222
17 -247.5610729699 0.717E-03 0.7853517013 0.0258133526 2115.5145
18 -247.5609937188 0.680E-03 0.7845671941 0.0258107560 2237.6953
19 -247.5609922779 0.641E-03 0.7848605299 0.0257992277 2335.2354
20 -247.5609270546 0.611E-03 0.7843188825 0.0257888819 2478.5433
22 -247.5612281544 0.596E-03 0.7861261167 0.0258419756 2646.4953
24 -247.5612294436 0.547E-03 0.7861630217 0.0258445954 2707.6704
25 -247.5612178949 0.525E-03 0.7861872587 0.0258405469 2850.7024
27 -247.5609553831 0.534E-03 0.7853520790 0.0257729010 2933.6210
28 -247.5610250410 0.519E-03 0.7860999484 0.0257750238 3097.0843
29 -247.5608947686 0.518E-03 0.7853512355 0.0257523148 3215.0815
30 -247.5608210035 0.505E-03 0.7849816962 0.0257366597 3288.5865
31 -247.5604944429 0.589E-03 0.7832338987 0.0256776247 3344.5035
32 -247.5604738848 0.571E-03 0.7830499159 0.0256757883 3443.9604
33 -247.5605485422 0.558E-03 0.7833647587 0.0256898872 3534.9454
34 -247.5603529111 0.539E-03 0.7825744889 0.0256439986 3644.2194
35 -247.5604699416 0.537E-03 0.7831032492 0.0256687841 3709.8484
36 -247.5605615383 0.530E-03 0.7834892251 0.0256902672 3748.7964
37 -247.5605637173 0.515E-03 0.7835066162 0.0256920104 3777.1887
38 -247.5605337460 0.502E-03 0.7833321373 0.0256866840 3843.0038
39 -247.5606915777 0.481E-03 0.7838416863 0.0257304717 3941.0217
40 -247.5608591305 0.498E-03 0.7845003923 0.0257686841 3970.5447
41 -247.5607787166 0.493E-03 0.7838105103 0.0257619898 4095.8872
42 -247.5608505241 0.486E-03 0.7842166903 0.0257737855 4193.3252
43 -247.5609128027 0.479E-03 0.7848115212 0.0257788966 4296.8604
44 -247.5610354524 0.484E-03 0.7852876836 0.0258070688 4328.0703
45 -247.5610938432 0.482E-03 0.7854806756 0.0258234697 4395.9803
46 -247.5610195708 0.477E-03 0.7852159317 0.0258054876 4448.5573
47 -247.5609869034 0.468E-03 0.7850659387 0.0257985294 4492.3607
48 -247.5610071582 0.459E-03 0.7853335768 0.0257976916 4577.7725
49 -247.5612002585 0.447E-03 0.7864716714 0.0258320933 4637.7967
50 -247.5611920554 0.438E-03 0.7866953178 0.0258224830 4713.8634
51 -247.5611592396 0.430E-03 0.7866215764 0.0258137217 4726.0866
52 -247.5611785749 0.422E-03 0.7867369262 0.0258174734 4761.2157
53 -247.5612726039 0.425E-03 0.7872641268 0.0258344998 4772.8193
54 -247.5611935421 0.424E-03 0.7868678713 0.0258186955 4930.5206
55 -247.5613148281 0.418E-03 0.7874307033 0.0258462735 4948.0976
56 -247.5613534849 0.412E-03 0.7874993821 0.0258568487 4955.9374
58 -247.5614289692 0.405E-03 0.7881072259 0.0258663656 5137.6978
61 -247.5614146219 0.409E-03 0.7880891987 0.0258636996 5141.2054
62 -247.5614604215 0.405E-03 0.7883511107 0.0258721167 5205.2227
63 -247.5616536041 0.443E-03 0.7897400670 0.0258981296 5320.3251
67 -247.5615879355 0.449E-03 0.7894086923 0.0258839717 5388.0511
68 -247.5615483161 0.444E-03 0.7892708562 0.0258741284 5390.4414
69 -247.5616387034 0.447E-03 0.7898259831 0.0258887515 5441.2595
70 -247.5617222330 0.430E-03 0.7903033812 0.0259039739 5587.3314
73 -247.5618406458 0.421E-03 0.7911436028 0.0259204138 5596.6150
74 -247.5618141822 0.416E-03 0.7910286336 0.0259148145 5708.6192
76 -247.5618620699 0.406E-03 0.7915331275 0.0259160575 5755.0864
77 -247.5618699146 0.401E-03 0.7915050466 0.0259194670 5827.6614
78 -247.5618667988 0.396E-03 0.7914633895 0.0259193077 5932.4923
80 -247.5618117664 0.382E-03 0.7912207697 0.0259053006 6076.5785
84 -247.5617657024 0.365E-03 0.7909008793 0.0258990653 6137.1734
85 -247.5617992805 0.362E-03 0.7910306818 0.0259067460 6154.2036
86 -247.5618203109 0.359E-03 0.7909864017 0.0259164964 6245.7568
87 -247.5618226943 0.355E-03 0.7910280637 0.0259156692 6331.6888
89 -247.5617704918 0.348E-03 0.7905299112 0.0259128777 6375.1344
91 -247.5618171143 0.336E-03 0.7908751554 0.0259167578 6481.5658
92 -247.5617656489 0.337E-03 0.7904986401 0.0259093034 6510.0088
93 -247.5617792339 0.333E-03 0.7906219625 0.0259103544 6519.5305
96 -247.5617704846 0.323E-03 0.7906764517 0.0259055606 6560.9647
97 -247.5617821176 0.320E-03 0.7907343723 0.0259075305 6662.4090
98 -247.5617731013 0.317E-03 0.7906683573 0.0259060429 6702.5651
100 -247.5617164642 0.319E-03 0.7904081496 0.0258926890 6724.1004
103 -247.5617613580 0.314E-03 0.7906401325 0.0259028613 6821.1290
104 -247.5617056506 0.315E-03 0.7903456097 0.0258918286 6913.2473
105 -247.5616985470 0.313E-03 0.7904192541 0.0258872207 6977.7484
109 -247.5616621499 0.306E-03 0.7901484881 0.0258815378 7038.2195
111 -247.5617004531 0.303E-03 0.7903699342 0.0258892728 7088.1161
113 -247.5617144779 0.298E-03 0.7905184043 0.0258903389 7210.7675
114 -247.5617038952 0.296E-03 0.7904291354 0.0258893669 7213.3931
115 -247.5616540803 0.297E-03 0.7901717878 0.0258808096 7231.6968
116 -247.5617152279 0.301E-03 0.7905589315 0.0258910486 7284.5083
118 -247.5616295202 0.303E-03 0.7900136417 0.0258771409 7289.3457
119 -247.5616366102 0.300E-03 0.7900625596 0.0258779851 7300.4772
120 -247.5616821967 0.301E-03 0.7903445430 0.0258856822 7353.2985
121 -247.5616485101 0.301E-03 0.7901329305 0.0258798179 7442.3620
122 -247.5616449890 0.298E-03 0.7902217661 0.0258763788 7476.8703
123 -247.5616282109 0.296E-03 0.7900053040 0.0258765145 7508.8637
124 -247.5616859320 0.299E-03 0.7902990974 0.0258880550 7616.0406
125 -247.5616711037 0.297E-03 0.7903095366 0.0258827935 7626.3363
126 -247.5616411521 0.297E-03 0.7901165150 0.0258778680 7757.4953
128 -247.5615774184 0.295E-03 0.7896642475 0.0258683763 7808.7687
131 -247.5615752245 0.292E-03 0.7896117011 0.0258684167 7883.6670
133 -247.5616051892 0.288E-03 0.7898319791 0.0258723740 7944.6855
135 -247.5616186453 0.284E-03 0.7898992979 0.0258751047 7978.7721
136 -247.5616255404 0.282E-03 0.7899205328 0.0258765822 7998.6604
137 -247.5616144003 0.280E-03 0.7898725126 0.0258740957 8069.5978
138 -247.5616144026 0.278E-03 0.7898713115 0.0258741904 8127.1594
139 -247.5616155396 0.276E-03 0.7899292522 0.0258725589 8148.4521
142 -247.5616340626 0.275E-03 0.7900764786 0.0258748288 8181.8403
143 -247.5616398736 0.273E-03 0.7901130736 0.0258759811 8242.6553
145 -247.5616204257 0.270E-03 0.7900570143 0.0258712114 8315.4203
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 10.541775 GB ] [ VIRT MEM : 14.429371 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20276.739664 s ] [ CPU TIME: 1428206.817602 s ] <<<<< ..
* Number of generators 5240703
.. >>>>> [ RES MEM : 10.541775 GB ] [ VIRT MEM : 14.429371 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20276.751303 s ] [ CPU TIME: 1428206.829155 s ] <<<<< ..
* Number of selectors 5240703
* 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 0.8387705469663880
Summary at N_det = 5242880
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -247.42220095
# PT2 -0.13941947 0.00026965
# rPT2 -0.13590349 0.00026285
#
# E+PT2 -247.56162043 0.00026965
# E+rPT2 -247.55810444 0.00026285
# ============ =============================
N_det = 5242880
N_states = 1
* State 1
< S^2 > = 5.284220427696874E-003
E = -247.422200950729
Variance = 0.790057014316526
PT norm = 0.160845302668763
PT2 = -0.139419474926417
rPT2 = -0.135903487083362
E+PT2 = -247.561620425655 +/- 2.696509679390791E-004
E+rPT2 = -247.558104437812 +/- 2.628507018669111E-004
-----
Energy components
=================
State 1
---------
Vnn = 206.521977351895
Ven = -988.841736329440
Vee = 287.758376923115
Vecp = 0.000000000000000E+000
T = 247.139181103701
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1375 -247.57161639
-0.1387 -247.58689061
-0.1421 -247.59136783
-0.1485 -247.61644772
-0.1674 -247.59896290
-0.1999 -247.59330672
-0.2466 -247.59068462
=========== ===================
* Number of unique beta determinants 1074812
* Number of unique alpha determinants 1093201
.. >>>>> [ RES MEM : 10.922176 GB ] [ VIRT MEM : 16.638290 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20995.189355 s ] [ CPU TIME: 1478195.223325 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) 17.13586000353098
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -247.4222009514 0.005284 0.372E-03
2 -247.4239114550 0.005931 0.136E-04
3 -247.4239402906 0.005947 0.325E-05
4 -247.4239440559 0.005961 0.212E-06
5 -247.4239446414 0.005959 0.452E-07
6 -247.4239447837 0.005953 0.134E-07
7 -247.4239448200 0.005953 0.257E-08
8 -247.4239448270 0.005951 0.414E-09
9 -247.4239448282 0.005951 0.684E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 20.437592 GB ] [ VIRT MEM : 28.496185 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27358.677170 s ] [ CPU TIME: 1920933.771489 s ] <<<<< ..
.. >>>>> [ RES MEM : 10.750210 GB ] [ VIRT MEM : 16.462967 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27359.654814 s ] [ CPU TIME: 1920940.788323 s ] <<<<< ..
* Energy of state 1 -247.4239448282381
* S^2 of state 1 0.5950957558389044E-02
* Saved determinants 10485760
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 9.471100 GB ] [ VIRT MEM : 13.359039 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27504.772107 s ] [ CPU TIME: 1922837.002899 s ] <<<<< ..
* Number of generators 10480714
.. >>>>> [ RES MEM : 9.471100 GB ] [ VIRT MEM : 13.359039 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27504.795711 s ] [ CPU TIME: 1922838.698542 s ] <<<<< ..
* Number of selectors 10480714
* Number of comb teeth 100
* pt2_n_tasks_max 870
* PT2 Energy denominator -247.4239448282381
.. >>>>> [ RES MEM : 11.308956 GB ] [ VIRT MEM : 15.196468 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27512.659601 s ] [ CPU TIME: 1923192.517389 s ] <<<<< ..
* Number of generators 10480714
.. >>>>> [ RES MEM : 11.308956 GB ] [ VIRT MEM : 15.196468 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27512.682940 s ] [ CPU TIME: 1923192.540612 s ] <<<<< ..
* Number of selectors 10480714
* Number of comb teeth 100
* pt2_n_tasks_max 870
* Number of tasks 12359797
* Number of fragmented tasks 30016
* Number of threads for PT2 72
* Memory (Gb) 37.74356030963362
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -247.5603056711 0.132E-02 0.7800922184 0.0250398010 1495.9075
4 -247.5597559528 0.104E-02 0.7735509777 0.0250591476 1791.9733
5 -247.5608398418 0.140E-02 0.7797015520 0.0252554872 2141.9350
6 -247.5612319110 0.120E-02 0.7798964462 0.0254023146 2466.0864
7 -247.5609605327 0.104E-02 0.7773762085 0.0254016943 2768.1534
8 -247.5607921393 0.903E-03 0.7757190309 0.0253973825 3060.6383
9 -247.5607307640 0.795E-03 0.7770976735 0.0253249904 3376.5545
10 -247.5613553018 0.957E-03 0.7816369833 0.0253961343 3573.0969
11 -247.5615235910 0.848E-03 0.7819832831 0.0254608318 3601.6976
12 -247.5617890824 0.819E-03 0.7840897729 0.0254875520 3908.5317
13 -247.5623080765 0.920E-03 0.7880491749 0.0255582501 4110.0043
14 -247.5620756126 0.882E-03 0.7872461993 0.0255013843 4410.8936
15 -247.5618948493 0.841E-03 0.7862937799 0.0254701363 4622.4933
17 -247.5618814243 0.767E-03 0.7861917251 0.0254610318 4744.6922
18 -247.5620205641 0.736E-03 0.7869437925 0.0254878085 4898.2455
19 -247.5620212896 0.724E-03 0.7868603501 0.0254890867 5223.3585
20 -247.5622088323 0.712E-03 0.7877335961 0.0255299944 5503.2336
21 -247.5617791513 0.805E-03 0.7845973831 0.0254715398 5549.6657
22 -247.5616156695 0.784E-03 0.7837560488 0.0254414072 5871.2634
23 -247.5616229680 0.749E-03 0.7840462648 0.0254371091 5905.6874
24 -247.5614908694 0.729E-03 0.7830466829 0.0254210820 6157.1133
25 -247.5613364607 0.760E-03 0.7816174507 0.0254124957 6254.9045
27 -247.5613172177 0.703E-03 0.7808020064 0.0254326625 6500.9567
28 -247.5613997704 0.682E-03 0.7814409299 0.0254413097 6873.4214
29 -247.5614067458 0.658E-03 0.7813920147 0.0254432539 7117.8677
30 -247.5613674788 0.637E-03 0.7810869860 0.0254358509 7262.5876
31 -247.5613943950 0.616E-03 0.7813911255 0.0254418784 7469.0454
32 -247.5613262247 0.601E-03 0.7809838424 0.0254314934 7766.5899
33 -247.5616135230 0.652E-03 0.7827761940 0.0254811930 7775.0461
34 -247.5615432917 0.636E-03 0.7828599781 0.0254562743 8115.8823
35 -247.5615524542 0.618E-03 0.7828909351 0.0254556115 8185.3149
36 -247.5613615679 0.630E-03 0.7814181127 0.0254313939 8369.5294
37 -247.5616418248 0.678E-03 0.7833384405 0.0254706433 8493.5935
38 -247.5616652876 0.661E-03 0.7833928458 0.0254742229 8523.0930
39 -247.5617153267 0.645E-03 0.7837988316 0.0254784829 8660.4220
40 -247.5617338846 0.629E-03 0.7839872677 0.0254789193 8795.7770
41 -247.5618243364 0.620E-03 0.7841523682 0.0255046729 9033.0904
42 -247.5617156146 0.615E-03 0.7835079569 0.0254853928 9315.5874
43 -247.5617657032 0.613E-03 0.7833594072 0.0255095772 9561.6344
45 -247.5618280653 0.587E-03 0.7837770260 0.0255178125 9734.7826
47 -247.5617149405 0.569E-03 0.7831608343 0.0255008767 10010.4773
48 -247.5617534439 0.549E-03 0.7833187399 0.0255084697 10054.4972
49 -247.5617193455 0.539E-03 0.7832051880 0.0254991689 10201.8277
50 -247.5617704736 0.530E-03 0.7834889256 0.0255084999 10414.9169
51 -247.5616469554 0.534E-03 0.7827647909 0.0254869400 10504.1684
52 -247.5616613646 0.526E-03 0.7827001105 0.0254941099 10584.6284
53 -247.5616605050 0.516E-03 0.7826639758 0.0254942221 10611.7844
54 -247.5615979516 0.510E-03 0.7824058285 0.0254807849 10880.1754
55 -247.5615590800 0.502E-03 0.7820406277 0.0254786212 10934.5544
56 -247.5614572379 0.503E-03 0.7814718845 0.0254597375 10996.2011
58 -247.5614006603 0.493E-03 0.7810692937 0.0254495903 11173.2678
59 -247.5614304057 0.486E-03 0.7811245427 0.0254586161 11198.1343
60 -247.5614949666 0.482E-03 0.7816186465 0.0254670495 11359.9678
61 -247.5614474718 0.476E-03 0.7812397436 0.0254611718 11422.9423
63 -247.5614041546 0.462E-03 0.7811070707 0.0254523612 11591.8245
64 -247.5613566280 0.457E-03 0.7808028271 0.0254440656 11699.2823
65 -247.5613517446 0.450E-03 0.7808336580 0.0254428315 11739.4787
68 -247.5614283158 0.429E-03 0.7815864895 0.0254467365 11847.9146
69 -247.5614661412 0.424E-03 0.7817506521 0.0254553542 12122.1181
71 -247.5615643748 0.418E-03 0.7824074719 0.0254707885 12281.3975
73 -247.5615894800 0.408E-03 0.7825410525 0.0254749024 12330.9958
74 -247.5615477077 0.404E-03 0.7822622297 0.0254674438 12571.4632
75 -247.5615989782 0.402E-03 0.7824766485 0.0254786859 12592.2087
77 -247.5616481545 0.393E-03 0.7827256207 0.0254887554 12738.0484
78 -247.5617726399 0.394E-03 0.7834991500 0.0255090704 13008.7904
80 -247.5617633914 0.385E-03 0.7834060523 0.0255082471 13080.0033
81 -247.5617015330 0.386E-03 0.7830445580 0.0254974461 13176.4674
82 -247.5616579432 0.383E-03 0.7828835664 0.0254869576 13261.8856
84 -247.5616492553 0.375E-03 0.7826731164 0.0254890311 13422.2304
86 -247.5617388202 0.372E-03 0.7832779996 0.0255020900 13517.2336
87 -247.5617415089 0.368E-03 0.7832775436 0.0255030194 13773.1723
90 -247.5617063470 0.358E-03 0.7831597173 0.0254939168 13848.4875
91 -247.5616636387 0.357E-03 0.7828594711 0.0254878686 13976.9864
92 -247.5617389159 0.361E-03 0.7833168568 0.0255000588 14052.2179
93 -247.5617562075 0.357E-03 0.7834942784 0.0255009245 14239.1307
95 -247.5617384516 0.353E-03 0.7835124134 0.0254933256 14294.4661
97 -247.5618121743 0.352E-03 0.7839680800 0.0255059105 14401.7875
98 -247.5618387353 0.344E-03 0.7841920780 0.0255081349 14580.4744
100 -247.5618599145 0.338E-03 0.7842254981 0.0255138513 14658.8745
103 -247.5618081495 0.330E-03 0.7838302755 0.0255073590 14774.9684
104 -247.5618022601 0.327E-03 0.7837478924 0.0255073771 14928.1487
105 -247.5618180740 0.324E-03 0.7837792610 0.0255119348 15042.6064
107 -247.5618885138 0.331E-03 0.7842265350 0.0255234403 15134.1942
109 -247.5618177710 0.326E-03 0.7838390942 0.0255098052 15222.0569
111 -247.5618187293 0.320E-03 0.7837913092 0.0255112536 15354.1394
113 -247.5617301374 0.321E-03 0.7832000820 0.0254974381 15497.9623
114 -247.5617229944 0.318E-03 0.7832067748 0.0254939936 15651.3614
115 -247.5617309729 0.315E-03 0.7832780099 0.0254945800 15740.3695
118 -247.5617089035 0.309E-03 0.7831268534 0.0254918737 15827.0938
120 -247.5616746669 0.307E-03 0.7829394242 0.0254854390 15986.2257
121 -247.5616620711 0.305E-03 0.7828964903 0.0254820290 16032.2833
123 -247.5616549179 0.297E-03 0.7827854266 0.0254847740 16193.0924
124 -247.5616902294 0.297E-03 0.7829970048 0.0254909146 16403.6285
125 -247.5616935389 0.294E-03 0.7830756340 0.0254897915 16464.5424
126 -247.5617256795 0.294E-03 0.7833412837 0.0254937077 16632.3673
128 -247.5617166848 0.289E-03 0.7832278263 0.0254931695 16729.1128
129 -247.5617041888 0.287E-03 0.7832205074 0.0254894048 16811.4701
131 -247.5617521794 0.292E-03 0.7835594607 0.0254960494 16892.3575
134 -247.5617373435 0.286E-03 0.7834454162 0.0254943030 17082.8044
135 -247.5617497555 0.280E-03 0.7834239250 0.0254999998 17133.0397
137 -247.5617095326 0.278E-03 0.7831350103 0.0254946062 17295.1665
138 -247.5617051877 0.276E-03 0.7831431549 0.0254927480 17334.9214
139 -247.5617096352 0.274E-03 0.7830822720 0.0254956411 17377.7414
140 -247.5617250233 0.273E-03 0.7831878845 0.0254978099 17445.1953
141 -247.5617271587 0.271E-03 0.7831763929 0.0254988538 17487.7427
142 -247.5617334138 0.269E-03 0.7832206053 0.0254996898 17526.2555
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.855461 GB ] [ VIRT MEM : 17.725525 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45080.956397 s ] [ CPU TIME: 3173239.533881 s ] <<<<< ..
* Number of generators 10480714
.. >>>>> [ RES MEM : 13.855461 GB ] [ VIRT MEM : 17.725525 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45080.978963 s ] [ CPU TIME: 3173239.555893 s ] <<<<< ..
* Number of selectors 10480714
* 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 0.8406371728836891
Summary at N_det = 10485760
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -247.42394483
# PT2 -0.13778859 0.00026890
# rPT2 -0.13436239 0.00026221
#
# E+PT2 -247.56173341 0.00026890
# E+rPT2 -247.55830721 0.00026221
# ============ =============================
N_det = 10485760
N_states = 1
* State 1
< S^2 > = 5.950957558389044E-003
E = -247.423944828238
Variance = 0.783220605322811
PT norm = 0.159686222823916
PT2 = -0.137788585515676
rPT2 = -0.134362386348409
E+PT2 = -247.561733413754 +/- 2.688964905077582E-004
E+rPT2 = -247.558307214587 +/- 2.622102114635931E-004
-----
Energy components
=================
State 1
---------
Vnn = 206.521977351895
Ven = -988.843761107747
Vee = 287.754964393973
Vecp = 0.000000000000000E+000
T = 247.142874533641
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1359 -247.57598651
-0.1375 -247.57372675
-0.1387 -247.58180683
-0.1421 -247.58778768
-0.1485 -247.61116920
-0.1674 -247.59850747
-0.1999 -247.59337430
=========== ===================
* Number of unique beta determinants 1868831
* Number of unique alpha determinants 1870544
.. >>>>> [ RES MEM : 15.150135 GB ] [ VIRT MEM : 22.244110 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47588.105781 s ] [ CPU TIME: 3346400.290631 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 20971520
* Number of threads for diagonalization 72
* Memory(Gb) 33.33850187435746
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -247.4239448284 0.005951 0.504E-03
2 -247.4262684171 0.006832 0.216E-04
3 -247.4263101814 0.006878 0.497E-05
4 -247.4263159742 0.006910 0.194E-06
5 -247.4263165561 0.006919 0.335E-07
6 -247.4263166333 0.006920 0.843E-08
7 -247.4263166528 0.006922 0.157E-08
8 -247.4263166572 0.006922 0.262E-09
9 -247.4263166580 0.006922 0.587E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 34.528412 GB ] [ VIRT MEM : 46.308578 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 69937.036262 s ] [ CPU TIME: 4890792.212972 s ] <<<<< ..
.. >>>>> [ RES MEM : 14.997303 GB ] [ VIRT MEM : 22.087368 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 69938.998996 s ] [ CPU TIME: 4890799.449113 s ] <<<<< ..
* Energy of state 1 -247.4263166580477
* S^2 of state 1 0.6921785614996996E-02
* Saved determinants 20971520
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 14.391491 GB ] [ VIRT MEM : 18.269909 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 70214.569775 s ] [ CPU TIME: 4894479.684734 s ] <<<<< ..
* Number of generators 20959711
.. >>>>> [ RES MEM : 14.391491 GB ] [ VIRT MEM : 18.269909 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 70214.615487 s ] [ CPU TIME: 4894482.968160 s ] <<<<< ..
* Number of selectors 20959711
* Number of comb teeth 100
* pt2_n_tasks_max 870
* PT2 Energy denominator -247.4263166580477
.. >>>>> [ RES MEM : 17.988495 GB ] [ VIRT MEM : 21.867409 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 70233.715055 s ] [ CPU TIME: 4895400.925113 s ] <<<<< ..
* Number of generators 20959711
.. >>>>> [ RES MEM : 17.988495 GB ] [ VIRT MEM : 21.867409 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 70233.758735 s ] [ CPU TIME: 4895400.968629 s ] <<<<< ..
* Number of selectors 20959711
* Number of comb teeth 100
* pt2_n_tasks_max 870
* Number of tasks 22838282
* Number of fragmented tasks 30238
* Number of threads for PT2 72
* Memory (Gb) 38.80861152324825
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -247.5580931972 0.840E-03 0.7617787537 0.0239518719 2579.7978
4 -247.5583438846 0.660E-03 0.7588648489 0.0241356691 2983.9662
5 -247.5590947992 0.945E-03 0.7619179777 0.0243121379 3528.9151
6 -247.5595710510 0.912E-03 0.7626965332 0.0244599501 4097.9664
7 -247.5598241334 0.808E-03 0.7620459561 0.0245792717 4643.0753
8 -247.5593267858 0.750E-03 0.7590591718 0.0245081044 5116.1852
9 -247.5589479121 0.765E-03 0.7558826793 0.0244721520 5699.8692
10 -247.5595914974 0.951E-03 0.7585441889 0.0246198190 5954.5732
11 -247.5597986995 0.869E-03 0.7579971912 0.0247238982 6156.1208
12 -247.5595702371 0.825E-03 0.7574239861 0.0246602098 6587.3670
13 -247.5600582198 0.907E-03 0.7603052882 0.0247515716 6950.3332
14 -247.5602954432 0.873E-03 0.7616071664 0.0247963922 7372.2328
15 -247.5608481519 0.987E-03 0.7649038428 0.0248932635 7862.9932
16 -247.5606377083 0.947E-03 0.7631451524 0.0248710047 7907.1996
17 -247.5604769311 0.903E-03 0.7622159803 0.0248437060 8233.3904
18 -247.5605911345 0.859E-03 0.7629880786 0.0248634467 8530.1616
19 -247.5608828562 0.810E-03 0.7647734507 0.0249133777 9057.6680
20 -247.5609024663 0.769E-03 0.7652948010 0.0249049030 9557.4520
21 -247.5608249050 0.735E-03 0.7651724549 0.0248874163 9733.3895
22 -247.5607150599 0.709E-03 0.7647899213 0.0248592175 10042.1443
23 -247.5610282519 0.747E-03 0.7661877332 0.0249261541 10246.4858
24 -247.5610537364 0.716E-03 0.7661024992 0.0249396859 10561.2425
25 -247.5610022663 0.710E-03 0.7659000337 0.0249235176 10903.4667
27 -247.5610517788 0.674E-03 0.7662521404 0.0249307647 11425.6064
28 -247.5609637597 0.655E-03 0.7657113707 0.0249134069 11827.6625
29 -247.5610356004 0.636E-03 0.7661558664 0.0249239855 12317.7558
30 -247.5610231771 0.614E-03 0.7660409707 0.0249231844 12785.3964
31 -247.5609580479 0.598E-03 0.7657851688 0.0249097676 12983.8292
32 -247.5611067989 0.598E-03 0.7665254317 0.0249406146 13390.5327
33 -247.5611458065 0.580E-03 0.7666819377 0.0249493327 13660.2777
34 -247.5612137356 0.564E-03 0.7673433344 0.0249524016 14046.3835
35 -247.5612587216 0.550E-03 0.7673759969 0.0249645604 14363.6213
36 -247.5613857324 0.549E-03 0.7679659030 0.0249902396 14511.7880
37 -247.5614268082 0.536E-03 0.7686724359 0.0249840922 14602.9276
38 -247.5614081224 0.522E-03 0.7685530726 0.0249784631 14789.4438
39 -247.5616552721 0.545E-03 0.7700902501 0.0250190363 15070.1676
40 -247.5617275488 0.536E-03 0.7706366010 0.0250255081 15218.2565
41 -247.5616393900 0.530E-03 0.7700861856 0.0250104434 15636.5589
42 -247.5616599058 0.518E-03 0.7699891293 0.0250205033 16127.9245
43 -247.5615187587 0.525E-03 0.7691044252 0.0249974549 16512.3481
44 -247.5614765815 0.515E-03 0.7688832888 0.0249881451 16515.1005
45 -247.5614089079 0.508E-03 0.7687246443 0.0249695195 16830.3515
47 -247.5613683366 0.495E-03 0.7686937230 0.0249607668 17260.2895
48 -247.5613443701 0.485E-03 0.7685324252 0.0249567706 17507.9665
49 -247.5616160151 0.508E-03 0.7700679962 0.0250084298 17703.5386
50 -247.5616540136 0.499E-03 0.7700001900 0.0250251711 18093.3218
51 -247.5616754973 0.490E-03 0.7701205645 0.0250286568 18226.9786
52 -247.5616577375 0.480E-03 0.7699187565 0.0250297629 18441.6435
53 -247.5616521162 0.473E-03 0.7698075323 0.0250328813 18477.3497
54 -247.5616326649 0.465E-03 0.7696820602 0.0250319029 18759.6345
55 -247.5615737678 0.460E-03 0.7693386223 0.0250213295 19155.6555
58 -247.5615695828 0.444E-03 0.7693951490 0.0250181339 19511.7734
59 -247.5614371725 0.442E-03 0.7685644996 0.0249968994 19562.7605
60 -247.5615644379 0.453E-03 0.7693925694 0.0250166719 19615.6693
61 -247.5616487774 0.453E-03 0.7699807800 0.0250284662 19770.4806
62 -247.5616265679 0.447E-03 0.7697225019 0.0250285363 19960.0455
63 -247.5616785504 0.442E-03 0.7699949406 0.0250376143 20133.2699
64 -247.5615405452 0.457E-03 0.7690986480 0.0250156124 20279.3695
67 -247.5616261839 0.446E-03 0.7695942489 0.0250311181 20343.0886
68 -247.5616810251 0.438E-03 0.7700363603 0.0250372344 20523.4654
69 -247.5617137256 0.433E-03 0.7700956240 0.0250473617 20837.8403
70 -247.5617087338 0.427E-03 0.7701154485 0.0250447148 20978.8656
71 -247.5617577500 0.423E-03 0.7704839957 0.0250521120 21193.2346
72 -247.5617346303 0.418E-03 0.7703981537 0.0250473529 21328.4456
73 -247.5617243409 0.412E-03 0.7702636801 0.0250464220 21332.7456
74 -247.5617124801 0.407E-03 0.7701960236 0.0250434606 21652.5496
76 -247.5617743327 0.400E-03 0.7704569408 0.0250571709 21873.2745
77 -247.5617826173 0.394E-03 0.7705422971 0.0250576352 22122.5385
78 -247.5617107839 0.389E-03 0.7701201167 0.0250435675 22276.0506
79 -247.5617063934 0.384E-03 0.7700320814 0.0250440765 22528.3915
80 -247.5616700689 0.381E-03 0.7698856246 0.0250353767 22711.0225
81 -247.5617191381 0.380E-03 0.7702252708 0.0250419430 22965.4545
82 -247.5617822392 0.380E-03 0.7706654699 0.0250511808 22983.2045
84 -247.5617505333 0.372E-03 0.7704014979 0.0250473443 23136.1905
85 -247.5616832012 0.374E-03 0.7699060206 0.0250381737 23445.3648
86 -247.5616651294 0.370E-03 0.7698173936 0.0250334127 23535.7785
87 -247.5616737695 0.365E-03 0.7699493250 0.0250334766 23717.5316
89 -247.5617287043 0.358E-03 0.7703804016 0.0250389616 23909.6774
90 -247.5617608653 0.355E-03 0.7705067562 0.0250460822 23962.4570
91 -247.5617572718 0.351E-03 0.7706421538 0.0250415796 24282.8935
92 -247.5617972126 0.350E-03 0.7708885391 0.0250487169 24469.7014
94 -247.5618673806 0.347E-03 0.7714228441 0.0250573363 24720.7118
96 -247.5618295245 0.341E-03 0.7709550475 0.0250573643 24815.3427
97 -247.5618093239 0.338E-03 0.7708900452 0.0250522693 24985.4817
98 -247.5618124134 0.338E-03 0.7709706050 0.0250506024 25064.9708
100 -247.5618160036 0.332E-03 0.7709067299 0.0250537286 25253.0335
101 -247.5617834462 0.330E-03 0.7707265654 0.0250476828 25342.0565
103 -247.5617369860 0.326E-03 0.7704641025 0.0250392646 25636.1403
104 -247.5617323943 0.323E-03 0.7704716243 0.0250377810 25916.6746
105 -247.5617463627 0.320E-03 0.7705145759 0.0250409946 26037.3855
106 -247.5617367324 0.317E-03 0.7705279233 0.0250377127 26153.0295
107 -247.5617154619 0.315E-03 0.7702970435 0.0250369871 26217.9954
108 -247.5617036674 0.317E-03 0.7702642555 0.0250336838 26305.8656
109 -247.5616818047 0.315E-03 0.7701880187 0.0250291184 26312.5647
110 -247.5616574616 0.313E-03 0.7701512078 0.0250218690 26337.1665
111 -247.5616247455 0.312E-03 0.7698886953 0.0250185321 26475.5636
112 -247.5615816778 0.312E-03 0.7695725887 0.0250126906 26719.4919
113 -247.5616195558 0.312E-03 0.7697986010 0.0250191665 26838.0875
114 -247.5615920347 0.310E-03 0.7696332714 0.0250143500 27154.6195
117 -247.5615715323 0.304E-03 0.7694375840 0.0250132712 27255.9245
119 -247.5615608441 0.299E-03 0.7695284935 0.0250067287 27330.8146
120 -247.5615697197 0.297E-03 0.7696495660 0.0250061725 27612.2377
121 -247.5615540107 0.293E-03 0.7695740939 0.0250036909 27698.5325
122 -247.5615417053 0.291E-03 0.7694952173 0.0250021227 27735.6295
123 -247.5615557875 0.289E-03 0.7696889839 0.0250019647 28131.0049
124 -247.5615525837 0.286E-03 0.7697435290 0.0249999073 28300.6813
125 -247.5616623263 0.305E-03 0.7705045436 0.0250163952 28473.0284
126 -247.5616654384 0.302E-03 0.7705301669 0.0250166163 28779.3935
128 -247.5617207369 0.310E-03 0.7710194885 0.0250219195 28919.3975
129 -247.5616797417 0.310E-03 0.7707467432 0.0250158411 28954.7856
131 -247.5616665709 0.306E-03 0.7706701062 0.0250139155 29180.0526
132 -247.5617052702 0.306E-03 0.7708389264 0.0250220244 29218.1237
133 -247.5617133485 0.304E-03 0.7708285653 0.0250251891 29280.8158
134 -247.5617006853 0.302E-03 0.7707604773 0.0250226567 29467.5926
135 -247.5616883251 0.300E-03 0.7706441345 0.0250220480 29712.1451
137 -247.5616628126 0.293E-03 0.7703344702 0.0250229644 29934.0925
139 -247.5616821899 0.290E-03 0.7704551483 0.0250263135 30133.6587
140 -247.5617268941 0.291E-03 0.7707594275 0.0250329032 30271.7575
142 -247.5617009019 0.288E-03 0.7706353425 0.0250274147 30304.0845
143 -247.5616487284 0.291E-03 0.7702811162 0.0250203337 30640.5615
144 -247.5616666501 0.289E-03 0.7703810727 0.0250233571 30845.9015
146 -247.5616630542 0.282E-03 0.7704766132 0.0250184688 30932.1276
147 -247.5616763142 0.280E-03 0.7705731673 0.0250210377 30998.8206
148 -247.5617142351 0.281E-03 0.7707574742 0.0250283415 31074.0406
149 -247.5616890735 0.280E-03 0.7705639862 0.0250249403 31238.5065
150 -247.5617114295 0.279E-03 0.7706966806 0.0250293119 31396.9875
152 -247.5617324702 0.283E-03 0.7708340686 0.0250325172 31686.7377
153 -247.5617392475 0.281E-03 0.7709240304 0.0250324517 31874.2176
154 -247.5617467098 0.279E-03 0.7709571982 0.0250344745 32039.0517
155 -247.5617717168 0.279E-03 0.7711170080 0.0250384468 32259.7665
157 -247.5617529540 0.276E-03 0.7709537824 0.0250363893 32501.8814
159 -247.5617971870 0.273E-03 0.7712473511 0.0250428247 32513.7307
160 -247.5617998117 0.272E-03 0.7712822604 0.0250427285 32649.9693
161 -247.5617828130 0.271E-03 0.7712078108 0.0250389067 32809.8532
162 -247.5618105446 0.270E-03 0.7712880446 0.0250460452 32876.7207
163 -247.5618420261 0.271E-03 0.7714656228 0.0250516735 33031.2899
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 22.837433 GB ] [ VIRT MEM : 26.802673 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 103345.738150 s ] [ CPU TIME: 7261114.060156 s ] <<<<< ..
* Number of generators 20959711
.. >>>>> [ RES MEM : 22.837433 GB ] [ VIRT MEM : 26.802673 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 103345.784587 s ] [ CPU TIME: 7261114.105762 s ] <<<<< ..
* Number of selectors 20959711
* 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 0.8432276453681288
Summary at N_det = 20971520
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -247.42631666
# PT2 -0.13552537 0.00027056
# rPT2 -0.13221321 0.00026395
#
# E+PT2 -247.56184203 0.00027056
# E+rPT2 -247.55852986 0.00026395
# ============ =============================
N_det = 20971520
N_states = 1
* State 1
< S^2 > = 6.921785614996996E-003
E = -247.426316658048
Variance = 0.771465622807162
PT norm = 0.158277204616956
PT2 = -0.135525368036269
rPT2 = -0.132213205967796
E+PT2 = -247.561842026084 +/- 2.705583605626055E-004
E+rPT2 = -247.558529864015 +/- 2.639460698000091E-004
-----
Energy components
=================
State 1
---------
Vnn = 206.521977351895
Ven = -988.844837702352
Vee = 287.749457451360
Vecp = 0.000000000000000E+000
T = 247.147086241050
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1344 -247.57222680
-0.1359 -247.57368075
-0.1375 -247.57334873
-0.1387 -247.57812408
-0.1421 -247.58384047
-0.1485 -247.60511763
-0.1674 -247.59749169
=========== ===================
* Number of unique beta determinants 2998146
* Number of unique alpha determinants 3046432
.. >>>>> [ RES MEM : 25.752209 GB ] [ VIRT MEM : 34.808094 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 113218.517785 s ] [ CPU TIME: 7930675.421165 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 41943040
* Number of threads for diagonalization 72
* Memory(Gb) 64.62475753203034
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -247.4263166583 0.006922 0.899E-03
2 -247.4304953770 0.008431 0.568E-04
3 -247.4305808058 0.008512 0.102E-04
4 -247.4305946678 0.008573 0.375E-06
5 -247.4305958630 0.008581 0.771E-07
6 -247.4305960228 0.008583 0.149E-07
Update outputs
2020-11-12 11:07:54 +01:00
7 -247.4305960598 0.008583 0.243E-08
8 -247.4305960671 0.008583 0.365E-09
9 -247.4305960682 0.008582 0.655E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 64.368019 GB ] [ VIRT MEM : 82.812374 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 202266.535359 s ] [ CPU TIME: ************** s ] <<<<< ..
.. >>>>> [ RES MEM : 25.305748 GB ] [ VIRT MEM : 34.372414 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 202270.386897 s ] [ CPU TIME: ************** s ] <<<<< ..
* Energy of state 1 -247.4305960681592
* S^2 of state 1 0.8582463534178231E-02
* Saved determinants 41943040
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 23.973087 GB ] [ VIRT MEM : 27.964550 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 202835.540434 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41920905
.. >>>>> [ RES MEM : 23.973087 GB ] [ VIRT MEM : 27.964550 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 202835.631411 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41920905
* Number of comb teeth 100
* pt2_n_tasks_max 870
* PT2 Energy denominator -247.4305960681592
.. >>>>> [ RES MEM : 31.475700 GB ] [ VIRT MEM : 35.469284 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 202875.905762 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41920905
.. >>>>> [ RES MEM : 31.475700 GB ] [ VIRT MEM : 35.469284 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 202875.992466 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41920905
* Number of comb teeth 100
* pt2_n_tasks_max 870
* Number of tasks 43794867
* Number of fragmented tasks 30584
* Number of threads for PT2 72
* Memory (Gb) 40.93880061563105
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -247.5586297603 0.546E-03 0.7292764004 0.0236196817 4389.1354
4 -247.5589902253 0.641E-03 0.7325159728 0.0236872809 5351.6660
5 -247.5596806091 0.883E-03 0.7381315740 0.0237452184 6339.8304
6 -247.5596941406 0.711E-03 0.7381655556 0.0237534907 7309.2171
7 -247.5614723833 0.195E-02 0.7489856696 0.0240561722 8163.3339
8 -247.5613675199 0.163E-02 0.7466181110 0.0241054312 9128.3169
9 -247.5611913463 0.144E-02 0.7468216827 0.0240306184 10082.9615
10 -247.5610878467 0.129E-02 0.7485879647 0.0239421998 10406.9413
11 -247.5620144614 0.154E-02 0.7537893792 0.0241157074 10844.5085
12 -247.5618670496 0.141E-02 0.7520904363 0.0241132475 11670.8877
13 -247.5615175387 0.135E-02 0.7505506709 0.0240388871 12291.5543
14 -247.5616063318 0.125E-02 0.7505080237 0.0240650667 13216.5174
15 -247.5616929769 0.116E-02 0.7504174517 0.0241004010 14098.9512
16 -247.5616739769 0.109E-02 0.7503636001 0.0240900059 14269.6920
17 -247.5618184277 0.103E-02 0.7517680866 0.0240994390 14699.6766
18 -247.5618374335 0.958E-03 0.7515982430 0.0241080690 15331.4329
19 -247.5618221456 0.906E-03 0.7519267152 0.0240996007 16280.6349
20 -247.5617440434 0.862E-03 0.7514629127 0.0240882708 17261.7718
22 -247.5619910566 0.854E-03 0.7523452738 0.0241474055 17932.7355
23 -247.5619871484 0.815E-03 0.7526066068 0.0241433579 18378.6370
24 -247.5621054843 0.703E-03 0.7535648557 0.0241588119 18929.8641
25 -247.5621421558 0.675E-03 0.7530996013 0.0241834792 19402.4675
26 -247.5624203077 0.706E-03 0.7546648438 0.0242399907 19627.3955
27 -247.5625605809 0.694E-03 0.7552712876 0.0242689995 20450.5115
28 -247.5628968512 0.750E-03 0.7573592863 0.0243247670 21225.7532
29 -247.5628845662 0.723E-03 0.7571971258 0.0243270380 22014.3574
30 -247.5628713696 0.699E-03 0.7571308950 0.0243226002 22889.9152
31 -247.5627154208 0.694E-03 0.7562426881 0.0242970584 23209.2840
32 -247.5627538358 0.673E-03 0.7562329732 0.0243118579 23974.6536
33 -247.5627382698 0.641E-03 0.7558678073 0.0243198383 24508.4838
34 -247.5628085184 0.625E-03 0.7562048515 0.0243342038 25265.4497
35 -247.5627682126 0.608E-03 0.7558327992 0.0243307928 25660.0968
36 -247.5628282899 0.594E-03 0.7561268007 0.0243450537 26019.4350
37 -247.5629388448 0.582E-03 0.7568537766 0.0243589434 26273.9060
38 -247.5631068098 0.591E-03 0.7578399756 0.0243867817 26398.0544
39 -247.5631900918 0.582E-03 0.7583256929 0.0244013382 26739.9329
40 -247.5630931661 0.575E-03 0.7579362324 0.0243770830 27233.2080
41 -247.5629442182 0.581E-03 0.7570232008 0.0243537744 28026.6429
42 -247.5630339128 0.574E-03 0.7576709307 0.0243648420 28725.4486
43 -247.5630155684 0.560E-03 0.7575465312 0.0243640513 29534.4518
44 -247.5630434037 0.546E-03 0.7580536807 0.0243574533 29604.1859
45 -247.5630626416 0.534E-03 0.7582401449 0.0243591409 30044.5752
46 -247.5629446400 0.535E-03 0.7575174630 0.0243405911 30308.1347
47 -247.5629459278 0.524E-03 0.7576858119 0.0243379869 30876.1068
48 -247.5629930861 0.515E-03 0.7579266510 0.0243468726 31229.9398
49 -247.5629268735 0.518E-03 0.7578128843 0.0243259897 31509.2851
50 -247.5628704767 0.510E-03 0.7572862818 0.0243217958 32132.5148
51 -247.5628954908 0.501E-03 0.7574422421 0.0243263881 32478.9669
52 -247.5628492071 0.493E-03 0.7570378395 0.0243213564 32885.4118
53 -247.5628330381 0.490E-03 0.7569506617 0.0243180131 33246.6593
54 -247.5628929909 0.485E-03 0.7574538664 0.0243237862 33539.9526
55 -247.5628539648 0.478E-03 0.7572585837 0.0243158976 33876.8111
56 -247.5627868601 0.474E-03 0.7569618666 0.0243024732 34094.0411
57 -247.5627406904 0.468E-03 0.7568223951 0.0242908185 34137.6481
58 -247.5627811727 0.461E-03 0.7569135906 0.0243018451 34564.4593
59 -247.5626598632 0.461E-03 0.7563311115 0.0242759328 34816.8499
60 -247.5627341872 0.459E-03 0.7566731307 0.0242912469 34903.1732
61 -247.5627202795 0.452E-03 0.7566130571 0.0242891560 35275.1430
62 -247.5626780237 0.447E-03 0.7562873242 0.0242846289 35527.7771
63 -247.5627025158 0.440E-03 0.7563280776 0.0242930403 36099.7109
64 -247.5626675981 0.435E-03 0.7559709284 0.0242926379 36292.0071
67 -247.5624641173 0.435E-03 0.7548360281 0.0242565317 36604.9799
68 -247.5624888529 0.424E-03 0.7549040699 0.0242642558 36924.4398
69 -247.5624822378 0.417E-03 0.7548214905 0.0242643007 37435.3299
70 -247.5625062982 0.412E-03 0.7548896243 0.0242699877 37658.8318
71 -247.5624923560 0.406E-03 0.7547510137 0.0242700065 38063.2692
72 -247.5624940786 0.401E-03 0.7546662083 0.0242724985 38292.4338
74 -247.5625399526 0.395E-03 0.7550582361 0.0242766631 38897.8262
75 -247.5625015100 0.392E-03 0.7546748875 0.0242741978 39275.0069
76 -247.5624825258 0.387E-03 0.7545355330 0.0242717593 39425.3048
77 -247.5624836561 0.382E-03 0.7544101554 0.0242750481 39862.9460
78 -247.5624705979 0.376E-03 0.7543497672 0.0242705471 40290.4720
79 -247.5624964302 0.372E-03 0.7544982552 0.0242748762 40524.2459
80 -247.5624534176 0.370E-03 0.7541745947 0.0242688463 40929.3784
81 -247.5624062662 0.368E-03 0.7539215206 0.0242601141 41122.4500
82 -247.5623490517 0.368E-03 0.7536727483 0.0242475038 41343.4763
83 -247.5622943021 0.368E-03 0.7532793393 0.0242394708 41629.2170
84 -247.5622682518 0.364E-03 0.7531657865 0.0242338467 41766.1829
85 -247.5623181838 0.363E-03 0.7533869979 0.0242446141 41916.3451
86 -247.5623878625 0.366E-03 0.7538224524 0.0242556523 42331.9599
87 -247.5624187582 0.363E-03 0.7540003236 0.0242610867 42681.3140
88 -247.5624028477 0.363E-03 0.7540880914 0.0242534467 42862.7098
89 -247.5625274730 0.380E-03 0.7548144258 0.0242748080 42967.2216
90 -247.5625543909 0.377E-03 0.7551530697 0.0242742864 43193.0531
91 -247.5625866918 0.374E-03 0.7553187254 0.0242807093 43596.4141
92 -247.5626226646 0.372E-03 0.7554969569 0.0242880714 43806.4385
93 -247.5626491619 0.369E-03 0.7556442031 0.0242928304 44047.0825
94 -247.5625946860 0.369E-03 0.7554522156 0.0242800757 44239.3759
96 -247.5625756069 0.362E-03 0.7553979752 0.0242749813 44486.9091
97 -247.5625179491 0.363E-03 0.7551726936 0.0242624602 44854.2138
98 -247.5625229488 0.359E-03 0.7551698993 0.0242644739 44978.7549
99 -247.5625132402 0.356E-03 0.7549812129 0.0242669204 45159.0238
100 -247.5625491630 0.355E-03 0.7552224265 0.0242722912 45205.7060
101 -247.5625254222 0.352E-03 0.7550900355 0.0242680267 45523.1848
102 -247.5625224793 0.349E-03 0.7550503814 0.0242685031 45525.1292
103 -247.5625299002 0.345E-03 0.7551279364 0.0242693436 45881.1386
104 -247.5625195961 0.342E-03 0.7550821600 0.0242671875 46367.6825
105 -247.5625388389 0.339E-03 0.7552502261 0.0242687709 46744.6038
106 -247.5625355245 0.336E-03 0.7552074282 0.0242687455 46932.5539
108 -247.5625311959 0.332E-03 0.7553279252 0.0242634832 47150.1658
110 -247.5625463423 0.330E-03 0.7554136549 0.0242661225 47321.7422
111 -247.5625274896 0.328E-03 0.7552794522 0.0242634963 47658.4739
112 -247.5625312648 0.325E-03 0.7552138325 0.0242665114 48051.5465
113 -247.5625301214 0.322E-03 0.7551933536 0.0242668806 48142.4079
114 -247.5625431345 0.320E-03 0.7552651168 0.0242690889 48528.7508
115 -247.5625894076 0.320E-03 0.7555871500 0.0242759196 48755.8289
116 -247.5625647898 0.318E-03 0.7554682274 0.0242711227 49011.7818
117 -247.5625755099 0.316E-03 0.7554799990 0.0242749198 49125.8982
119 -247.5626138914 0.312E-03 0.7557410499 0.0242805972 49242.8397
120 -247.5626437190 0.311E-03 0.7558673752 0.0242871888 49637.5098
121 -247.5626463709 0.308E-03 0.7558573389 0.0242879666 49856.1957
122 -247.5626002193 0.309E-03 0.7555731775 0.0242802687 49912.3009
123 -247.5627247225 0.309E-03 0.7563713730 0.0242996302 50341.9582
124 -247.5627349090 0.306E-03 0.7563744877 0.0243029376 50895.7490
125 -247.5627929450 0.310E-03 0.7566477761 0.0243146075 51134.3243
126 -247.5628188913 0.308E-03 0.7567174081 0.0243212682 51614.9011
127 -247.5628241879 0.306E-03 0.7567564670 0.0243223451 51819.1479
128 -247.5628218369 0.303E-03 0.7566756992 0.0243240547 52042.8666
129 -247.5627818494 0.304E-03 0.7565107133 0.0243153350 52296.3021
131 -247.5627482584 0.300E-03 0.7563176103 0.0243094832 52439.7238
132 -247.5627173930 0.299E-03 0.7560497466 0.0243064842 52677.2529
133 -247.5627209923 0.301E-03 0.7561718530 0.0243043018 52836.3211
134 -247.5627297896 0.299E-03 0.7561510697 0.0243078732 52895.4132
135 -247.5627510327 0.297E-03 0.7563433558 0.0243098834 53127.9953
136 -247.5627286404 0.296E-03 0.7561087171 0.0243084028 53257.9032
137 -247.5627301129 0.294E-03 0.7561135117 0.0243088647 53661.2827
138 -247.5626858579 0.295E-03 0.7558555419 0.0243012298 53926.0246
139 -247.5627112909 0.294E-03 0.7559622430 0.0243067333 54162.8763
140 -247.5627401589 0.293E-03 0.7561445545 0.0243111128 54373.8699
142 -247.5627171268 0.289E-03 0.7559228735 0.0243093857 54495.9761
143 -247.5627357075 0.288E-03 0.7561031007 0.0243113118 54868.2718
144 -247.5627604998 0.287E-03 0.7562320840 0.0243162020 55154.6479
145 -247.5627308347 0.283E-03 0.7560397346 0.0243115347 55299.5910
146 -247.5627089043 0.282E-03 0.7559365673 0.0243069444 55396.0120
147 -247.5627278471 0.281E-03 0.7560660487 0.0243101671 55626.6797
148 -247.5627377964 0.279E-03 0.7561229798 0.0243116774 55741.6969
149 -247.5627058731 0.279E-03 0.7559395748 0.0243058776 55948.5282
150 -247.5627064398 0.277E-03 0.7559322736 0.0243062753 56177.4059
151 -247.5627275445 0.276E-03 0.7560297233 0.0243108911 56268.7179
152 -247.5627374953 0.274E-03 0.7561624595 0.0243111414 56625.5570
153 -247.5627116311 0.274E-03 0.7559915567 0.0243072092 56910.8234
154 -247.5627044878 0.272E-03 0.7559416236 0.0243064011 57205.1211
155 -247.5627340111 0.267E-03 0.7561353505 0.0243105969 57445.7699
156 -247.5627515213 0.266E-03 0.7561979089 0.0243145285 57573.1029
157 -247.5627537739 0.264E-03 0.7562084801 0.0243148738 57770.8781
158 -247.5627788798 0.264E-03 0.7563502115 0.0243190923 57921.9692
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 31.405190 GB ] [ VIRT MEM : 35.733288 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 261114.684991 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41920905
.. >>>>> [ RES MEM : 31.405190 GB ] [ VIRT MEM : 35.733288 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 261114.772643 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41920905
* 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 0.8471861455161166
Summary at N_det = 41943040
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -247.43059607
# PT2 -0.13218281 0.00026402
# rPT2 -0.12904456 0.00025775
#
# E+PT2 -247.56277888 0.00026402
# E+rPT2 -247.55964063 0.00025775
# ============ =============================
N_det = 41943040
N_states = 1
* State 1
< S^2 > = 8.582463534178231E-003
E = -247.430596068159
Variance = 0.756350211463320
PT norm = 0.155945799394113
PT2 = -0.132182811638782
rPT2 = -0.129044564946748
E+PT2 = -247.562778879798 +/- 2.640165295986240E-004
E+rPT2 = -247.559640633106 +/- 2.577483242973227E-004
-----
Energy components
=================
State 1
---------
Vnn = 206.521977351895
Ven = -988.846778462174
Vee = 287.739513876080
Vecp = 0.000000000000000E+000
T = 247.154691166040
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1322 -247.60487729
-0.1344 -247.59288270
-0.1359 -247.58812169
-0.1375 -247.58443109
-0.1387 -247.58498828
-0.1421 -247.58651963
-0.1485 -247.60168478
=========== ===================
* Number of unique beta determinants 4556106
* Number of unique alpha determinants 4632008
.. >>>>> [ RES MEM : 46.854202 GB ] [ VIRT MEM : 58.601643 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 300730.847818 s ] [ CPU TIME: ************** s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 83886080
* Number of threads for diagonalization 72
* Memory(Gb) 124.9337951280177
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -247.4305960684 0.008582 0.173E-02
Update outputs
2020-11-16 09:46:09 +01:00
2 -247.4385223733 0.010981 0.186E-03
3 -247.4387507512 0.011155 0.252E-04
4 -247.4387917741 0.011291 0.127E-05
5 -247.4387960114 0.011303 0.328E-06
6 -247.4387967127 0.011300 0.651E-07
7 -247.4387968931 0.011298 0.125E-07
8 -247.4387969308 0.011297 0.205E-08
9 -247.4387969365 0.011298 0.455E-09
10 -247.4387969377 0.011298 0.792E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 127.755497 GB ] [ VIRT MEM : 154.489601 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 687839.660926 s ] [ CPU TIME: ************** s ] <<<<< ..
.. >>>>> [ RES MEM : 45.880718 GB ] [ VIRT MEM : 57.612141 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 687847.648057 s ] [ CPU TIME: ************** s ] <<<<< ..
* Energy of state 1 -247.4387969377028
* S^2 of state 1 0.1129787336129350E-01
* Saved determinants 83886080
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 43.652115 GB ] [ VIRT MEM : 48.094856 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 689006.774000 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 83845833
.. >>>>> [ RES MEM : 43.652115 GB ] [ VIRT MEM : 48.094856 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 689006.958682 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 83845833
* Number of comb teeth 100
* pt2_n_tasks_max 870
* PT2 Energy denominator -247.4387969377028
.. >>>>> [ RES MEM : 58.027596 GB ] [ VIRT MEM : 62.473110 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 689095.070105 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 83845833
.. >>>>> [ RES MEM : 58.027596 GB ] [ VIRT MEM : 62.473110 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 689095.253394 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 83845833
* Number of comb teeth 100
* pt2_n_tasks_max 870
* Number of tasks 85718566
* Number of fragmented tasks 31291
* Number of threads for PT2 72
* Memory (Gb) 45.19924759086221
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
Update outputs
2020-11-16 13:46:57 +01:00
3 -247.5649754638 0.343E-02 0.7340169828 0.0228357170 8108.3215
4 -247.5638025146 0.275E-02 0.7235487035 0.0227465444 10066.9762
5 -247.5636817551 0.208E-02 0.7239770763 0.0226769158 11914.1411
6 -247.5640427793 0.172E-02 0.7258532786 0.0227647541 13676.9342
7 -247.5646411707 0.157E-02 0.7291267937 0.0228854973 15435.9397
8 -247.5648350440 0.133E-02 0.7309472565 0.0229172084 17095.2202
Update outpus
2020-11-18 10:01:08 +01:00
9 -247.5646538333 0.118E-02 0.7290266056 0.0229063624 18907.9131
10 -247.5647964037 0.106E-02 0.7300851290 0.0229240926 19263.1386
11 -247.5647893421 0.944E-03 0.7295897290 0.0229319117 20281.7091
12 -247.5645675209 0.889E-03 0.7281287918 0.0228961865 21793.6757
13 -247.5647041445 0.828E-03 0.7293929593 0.0229082463 22966.3371
14 -247.5644941546 0.795E-03 0.7272940651 0.0228970806 24615.9994
15 -247.5645705462 0.743E-03 0.7284563335 0.0228889099 26086.3714
16 -247.5645597404 0.694E-03 0.7281340500 0.0228925667 26400.1502
17 -247.5647190573 0.671E-03 0.7285588327 0.0229327084 26991.6780
18 -247.5645135524 0.681E-03 0.7281473222 0.0228736618 28440.4982
19 -247.5644016694 0.654E-03 0.7268047968 0.0228751603 30140.3471
20 -247.5644244196 0.620E-03 0.7272783692 0.0228757405 31880.9091
21 -247.5642143780 0.627E-03 0.7260210291 0.0228436409 32127.2307
22 -247.5641376890 0.602E-03 0.7259472887 0.0228194770 33103.1025
23 -247.5639293624 0.613E-03 0.7246425980 0.0227864019 33684.9908
24 -247.5639688637 0.579E-03 0.7250138663 0.0227859565 34844.4591
25 -247.5637079556 0.614E-03 0.7229617994 0.0227574295 35505.9979
26 -247.5636719686 0.591E-03 0.7227603558 0.0227487501 35922.8741
27 -247.5636926640 0.569E-03 0.7229269419 0.0227514175 37458.6308
28 -247.5638246068 0.564E-03 0.7236892831 0.0227741599 39046.3582
29 -247.5638793826 0.547E-03 0.7240521535 0.0227838899 40442.8217
30 -247.5638761771 0.528E-03 0.7239958239 0.0227848037 41899.5103
31 -247.5640202593 0.531E-03 0.7253574170 0.0227973687 42573.6470
32 -247.5638713353 0.521E-03 0.7245631940 0.0227655876 44099.1428
33 -247.5638183022 0.508E-03 0.7237252791 0.0227695593 44995.9811
34 -247.5637821234 0.494E-03 0.7235588671 0.0227590909 46475.9098
35 -247.5637778266 0.480E-03 0.7234134634 0.0227608186 47114.3492
36 -247.5637742511 0.466E-03 0.7234007854 0.0227591425 47905.4334
37 -247.5636179243 0.463E-03 0.7224099331 0.0227341177 48566.6212
38 -247.5636330347 0.451E-03 0.7224758391 0.0227375841 48867.1402
39 -247.5636420276 0.439E-03 0.7224967984 0.0227402674 49350.0392
40 -247.5637161693 0.434E-03 0.7230862071 0.0227479420 50015.7556
41 -247.5638812785 0.455E-03 0.7240539458 0.0227758388 51450.8701
42 -247.5638612491 0.444E-03 0.7242085067 0.0227639266 52853.9431
43 -247.5638348947 0.435E-03 0.7242870503 0.0227523633 54169.1671
44 -247.5638730427 0.422E-03 0.7244040145 0.0227641858 54471.7512
45 -247.5638786273 0.413E-03 0.7245013663 0.0227633317 55307.5202
46 -247.5639326860 0.407E-03 0.7250509400 0.0227661423 55536.9053
47 -247.5640885055 0.407E-03 0.7258560342 0.0228001892 57148.6411
48 -247.5641969756 0.413E-03 0.7262163151 0.0228263347 57554.3563
49 -247.5641385637 0.408E-03 0.7259666422 0.0228109461 57976.4437
50 -247.5641626927 0.401E-03 0.7259984585 0.0228179526 59131.6642
51 -247.5641234209 0.395E-03 0.7255567506 0.0228165223 59832.3722
52 -247.5640943981 0.388E-03 0.7254442597 0.0228108157 60358.6128
53 -247.5639404698 0.406E-03 0.7245664577 0.0227830305 60717.3093
54 -247.5639334640 0.398E-03 0.7242812385 0.0227886017 61360.1425
55 -247.5638144216 0.409E-03 0.7234695284 0.0227718222 62049.6892
56 -247.5638419599 0.402E-03 0.7238034735 0.0227717052 62212.5127
57 -247.5639968898 0.425E-03 0.7248142817 0.0227957810 62415.3704
58 -247.5640369501 0.419E-03 0.7249915596 0.0228040963 63197.9472
59 -247.5640652145 0.405E-03 0.7252902517 0.0228036164 63414.6263
60 -247.5640457567 0.399E-03 0.7251536905 0.0227997356 63702.9947
61 -247.5640502562 0.392E-03 0.7251848421 0.0228010246 64077.5162
62 -247.5640874150 0.387E-03 0.7252709476 0.0228117064 64529.0828
63 -247.5641256345 0.383E-03 0.7254416044 0.0228181995 65607.7937
64 -247.5641350702 0.377E-03 0.7256205125 0.0228162481 65759.4304
65 -247.5642483902 0.388E-03 0.7264346928 0.0228314538 65887.3841
66 -247.5642895735 0.385E-03 0.7267392887 0.0228364357 65924.2647
67 -247.5642421308 0.382E-03 0.7262859005 0.0228330466 66363.2932
68 -247.5642011354 0.378E-03 0.7260568158 0.0228256387 67083.6035
69 -247.5641060221 0.382E-03 0.7253903125 0.0228114655 68009.2101
70 -247.5641422097 0.378E-03 0.7256512441 0.0228170438 68084.0275
71 -247.5641611623 0.373E-03 0.7256981166 0.0228222137 69206.0651
72 -247.5641718737 0.368E-03 0.7257142278 0.0228247312 69500.4914
73 -247.5641801208 0.363E-03 0.7257055787 0.0228273657 69765.1221
74 -247.5641844540 0.358E-03 0.7258271537 0.0228259369 70871.4060
75 -247.5641553358 0.354E-03 0.7255364294 0.0228239857 71173.5079
76 -247.5641344918 0.350E-03 0.7254784263 0.0228184062 71513.0180
77 -247.5641777435 0.348E-03 0.7257836098 0.0228243269 72590.2905
78 -247.5641228048 0.348E-03 0.7254351394 0.0228160158 73489.6129
79 -247.5641208357 0.338E-03 0.7254889854 0.0228147437 73845.8604
80 -247.5640748956 0.336E-03 0.7251749229 0.0228078830 74667.5593
81 -247.5640346574 0.335E-03 0.7249403804 0.0228013520 74871.1712
82 -247.5640409323 0.331E-03 0.7250892095 0.0227991158 75456.4972
83 -247.5640628110 0.327E-03 0.7251678947 0.0228041932 75606.6733
84 -247.5640686616 0.323E-03 0.7251676906 0.0228058429 76352.2316
85 -247.5640573511 0.320E-03 0.7251531783 0.0228021220 76709.2681
86 -247.5641276002 0.324E-03 0.7254162446 0.0228189916 77529.7161
87 -247.5641209767 0.320E-03 0.7253168355 0.0228191660 78288.3581
88 -247.5640860456 0.318E-03 0.7251052011 0.0228140002 78593.0676
89 -247.5641885014 0.331E-03 0.7257106612 0.0228313846 78850.0152
90 -247.5641945694 0.328E-03 0.7258008837 0.0228303904 78960.3056
91 -247.5642154239 0.317E-03 0.7259080490 0.0228339014 80009.4379
92 -247.5641887344 0.314E-03 0.7256804613 0.0228316190 80404.2028
93 -247.5641928877 0.311E-03 0.7256187050 0.0228349786 80711.7964
94 -247.5641676208 0.309E-03 0.7255248634 0.0228295691 80998.1863
95 -247.5641461950 0.306E-03 0.7254424955 0.0228242115 81217.7022
96 -247.5641771868 0.304E-03 0.7255590691 0.0228324405 81673.9554
97 -247.5641812358 0.309E-03 0.7256515605 0.0228308383 82589.3761
98 -247.5641912133 0.306E-03 0.7257155031 0.0228320828 82778.3792
99 -247.5642088687 0.303E-03 0.7257545373 0.0228364832 82869.3362
100 -247.5642127056 0.300E-03 0.7257555921 0.0228380219 83209.1958
101 -247.5642053328 0.297E-03 0.7256414409 0.0228388457 83544.3293
102 -247.5642112171 0.295E-03 0.7257199549 0.0228383574 83648.8961
103 -247.5641694013 0.295E-03 0.7254243257 0.0228322372 84513.8334
104 -247.5641803997 0.292E-03 0.7255345833 0.0228327292 85466.7692
105 -247.5641839885 0.289E-03 0.7256493130 0.0228303250 86239.5835
106 -247.5641991225 0.287E-03 0.7256174849 0.0228358314 86439.1774
107 -247.5642138480 0.285E-03 0.7256592187 0.0228393039 86632.6662
108 -247.5642952701 0.279E-03 0.7262889021 0.0228484476 86905.7742
109 -247.5642548193 0.279E-03 0.7260789654 0.0228404797 87000.5144
110 -247.5643111195 0.282E-03 0.7263749904 0.0228517250 87407.0921
111 -247.5642893360 0.280E-03 0.7262479593 0.0228481017 88005.9492
112 -247.5642902517 0.278E-03 0.7262372246 0.0228484019 88280.8545
113 -247.5643143576 0.277E-03 0.7264521791 0.0228502592 88732.5855
114 -247.5643327643 0.275E-03 0.7265478081 0.0228537527 89489.8831
115 -247.5643709840 0.275E-03 0.7268890402 0.0228572381 89967.4834
116 -247.5643340544 0.275E-03 0.7266589617 0.0228514572 90269.7912
117 -247.5643289477 0.273E-03 0.7266153736 0.0228508463 90371.6693
118 -247.5643273946 0.270E-03 0.7265838584 0.0228515163 90587.2339
119 -247.5643546730 0.270E-03 0.7267068875 0.0228572091 90810.6512
120 -247.5643568858 0.267E-03 0.7266576565 0.0228591205 91652.5171
121 -247.5642786144 0.265E-03 0.7262213508 0.0228448851 92055.4575
122 -247.5642370846 0.266E-03 0.7259362120 0.0228386213 92259.0772
123 -247.5642860503 0.269E-03 0.7261968629 0.0228477853 93088.2375
124 -247.5642643372 0.267E-03 0.7261102110 0.0228430712 93969.6703
125 -247.5642731416 0.265E-03 0.7261450453 0.0228444080 94523.5211
126 -247.5642606396 0.263E-03 0.7260546847 0.0228429200 95298.6752
127 -247.5642350105 0.263E-03 0.7258948999 0.0228386780 95531.3790
128 -247.5642864805 0.266E-03 0.7261708294 0.0228483685 96214.4092
129 -247.5642625443 0.265E-03 0.7260249480 0.0228442842 96421.3222
130 -247.5642526035 0.263E-03 0.7258746641 0.0228448767 96544.4247
131 -247.5642621464 0.261E-03 0.7258842089 0.0228475741 97223.3186
132 -247.5642507781 0.259E-03 0.7258081260 0.0228463076 97550.5043
133 -247.5642485209 0.257E-03 0.7257835721 0.0228459576 97727.9685
134 -247.5641919486 0.255E-03 0.7254244210 0.0228371109 97988.0134
135 -247.5641810346 0.253E-03 0.7254066811 0.0228339258 98370.4358
136 -247.5642146924 0.254E-03 0.7255250763 0.0228415871 98668.2892
137 -247.5642187321 0.252E-03 0.7255894070 0.0228415390 99383.6615
138 -247.5642747910 0.256E-03 0.7259223408 0.0228512109 99906.3942
139 -247.5642517065 0.256E-03 0.7257427571 0.0228481441 **********
140 -247.5642314689 0.255E-03 0.7256059999 0.0228448357 **********
141 -247.5642337610 0.253E-03 0.7255920056 0.0228459395 **********
142 -247.5642170041 0.252E-03 0.7254445081 0.0228444058 **********
143 -247.5642161811 0.250E-03 0.7253965207 0.0228454983 **********
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 56.828304 GB ] [ VIRT MEM : 62.282562 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 791110.977987 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 83845833
.. >>>>> [ RES MEM : 56.828304 GB ] [ VIRT MEM : 62.282562 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 791111.159504 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 83845833
* 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 0.8551009241236716
Summary at N_det = 83886080
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -247.43879694
# PT2 -0.12541924 0.00024976
# rPT2 -0.12261797 0.00024419
#
# E+PT2 -247.56421618 0.00024976
# E+rPT2 -247.56141491 0.00024419
# ============ =============================
N_det = 83886080
N_states = 1
* State 1
< S^2 > = 1.129787336129350E-002
E = -247.438796937703
Variance = 0.725396520712838
PT norm = 0.151147273699117
PT2 = -0.125419243416165
rPT2 = -0.122617974678377
E+PT2 = -247.564216181119 +/- 2.497644871393255E-004
E+rPT2 = -247.561414912381 +/- 2.441859377032445E-004
-----
Energy components
=================
State 1
---------
Vnn = 206.521977351895
Ven = -988.851917231275
Vee = 287.721148015909
Vecp = 0.000000000000000E+000
T = 247.169994925769
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1290 -247.59526778
-0.1322 -247.59787638
-0.1344 -247.59520782
-0.1359 -247.59299967
-0.1375 -247.59070412
-0.1387 -247.59019964
-0.1421 -247.58998370
=========== ===================
* Number of unique beta determinants 6526708
* Number of unique alpha determinants 6626109
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