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

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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
===== ================ =========== ===========
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