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Ec/imidazole/cc-pvdz/imidazole.localized.nofci.out
Mickaël Véril 8b3333a9d3 Update outputs
2020-11-30 09:58:00 +01:00

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Date: 20/11/2020 09:57:49
===============
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 : imidazole.localized
Task server running : tcp://172.28.1.10:41279
* mo_num 90
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.010902 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.031686 s ] [ CPU TIME: 2.103822 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.010902 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.064414 s ] [ CPU TIME: 4.193089 s ] <<<<< ..
* N_int 2
MO map initialized: 8386560
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.011105 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.090738 s ] [ CPU TIME: 5.967050 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011105 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.092849 s ] [ CPU TIME: 6.111636 s ] <<<<< ..
AO map initialized : 10399080
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.011333 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.100163 s ] [ CPU TIME: 6.599292 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011368 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.103735 s ] [ CPU TIME: 6.837252 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.011406 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.108898 s ] [ CPU TIME: 7.150045 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.011444 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.113027 s ] [ CPU TIME: 7.401082 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.011620 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.118160 s ] [ CPU TIME: 7.751934 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.011620 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.119420 s ] [ CPU TIME: 7.839893 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.013084 GB ] [ VIRT MEM : 5.002678 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.246204 s ] [ CPU TIME: 15.343073 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.013222 GB ] [ VIRT MEM : 5.002678 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.263119 s ] [ CPU TIME: 16.426490 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.013248 GB ] [ VIRT MEM : 5.002678 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.266489 s ] [ CPU TIME: 16.647741 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.013260 GB ] [ VIRT MEM : 5.002678 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.269271 s ] [ CPU TIME: 16.832434 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.220470 1.090138 0.000000
C 6.000000 -0.807622 -0.859083 0.000000
C 6.000000 0.551194 -1.021351 0.000000
N 7.000000 -1.007266 0.502268 0.000000
N 7.000000 1.186497 0.201529 0.000000
H 1.000000 0.346620 2.157711 0.000000
H 1.000000 -1.891812 0.974232 0.000000
H 1.000000 -1.621208 -1.558740 0.000000
H 1.000000 1.104255 -1.942086 0.000000
================ ============ ============ ============ ============
Sorting the map
AO integrals provided:
Size of AO map : 67.8052654266357 MB
Number of AO integrals : 5515596
cpu time : 260.813991000000 s
wall time : 4.08943486213684 s ( x 63.7775144470005 )
AO -> MO integrals transformation
---------------------------------
Read mo_coef
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.087742 GB ] [ VIRT MEM : 5.138550 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.230323 s ] [ CPU TIME: 269.054766 s ] <<<<< ..
Buffers : 25.31765 MB / core
75.78947 % in 2.66024112701416 s 1.370620727539062E-002 MB
97.89474 % in 3.86409592628479 s 92.9922790527344 MB
Molecular integrals provided:
Size of MO map 92.9769439697266 MB
Number of MO integrals: 4854997
cpu time : 289.190521000000 s
wall time : 4.33101105690002 s ( x 66.7720578868694 )
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.640179 GB ] [ VIRT MEM : 5.765827 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.542593 s ] [ CPU TIME: 558.019380 s ] <<<<< ..
* mo_label Natural
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.640179 GB ] [ VIRT MEM : 5.765827 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.582268 s ] [ CPU TIME: 560.790308 s ] <<<<< ..
* Number of determinants 1
* Dimension of the psi arrays 83886080
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.265297 GB ] [ VIRT MEM : 6.391319 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.077384 s ] [ CPU TIME: 571.846536 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.265297 GB ] [ VIRT MEM : 6.391319 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.077989 s ] [ CPU TIME: 571.846992 s ] <<<<< ..
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 3.765373 GB ] [ VIRT MEM : 8.891811 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.488032 s ] [ CPU TIME: 575.236481 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.765472 GB ] [ VIRT MEM : 8.891811 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.595474 s ] [ CPU TIME: 578.915165 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 3.765472 GB ] [ VIRT MEM : 8.891811 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.596221 s ] [ CPU TIME: 578.968075 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 3.766151 GB ] [ VIRT MEM : 11.392303 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.597521 s ] [ CPU TIME: 579.052862 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 3.778275 GB ] [ VIRT MEM : 11.404045 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.600026 s ] [ CPU TIME: 579.226645 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 3.778275 GB ] [ VIRT MEM : 11.404045 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.600797 s ] [ CPU TIME: 579.281167 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 3.778275 GB ] [ VIRT MEM : 11.404045 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.613214 s ] [ CPU TIME: 580.148670 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 3.778275 GB ] [ VIRT MEM : 11.404045 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.613975 s ] [ CPU TIME: 580.202183 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 4.402225 GB ] [ VIRT MEM : 13.289917 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.034328 s ] [ CPU TIME: 606.024808 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 4.402225 GB ] [ VIRT MEM : 13.289917 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.093463 s ] [ CPU TIME: 606.981942 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 4.406288 GB ] [ VIRT MEM : 13.356136 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.129789 s ] [ CPU TIME: 609.397368 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 4.406288 GB ] [ VIRT MEM : 13.356136 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.131165 s ] [ CPU TIME: 609.494332 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 4.406902 GB ] [ VIRT MEM : 13.356136 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.167353 s ] [ CPU TIME: 611.280186 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 4.406902 GB ] [ VIRT MEM : 13.356136 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.203155 s ] [ CPU TIME: 613.815599 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 4.407074 GB ] [ VIRT MEM : 13.356136 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.304020 s ] [ CPU TIME: 620.958855 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 4.407074 GB ] [ VIRT MEM : 13.356136 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.304792 s ] [ CPU TIME: 621.013708 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.407074 GB ] [ VIRT MEM : 13.356136 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.342501 s ] [ CPU TIME: 623.684029 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 4.407074 GB ] [ VIRT MEM : 13.356136 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.343321 s ] [ CPU TIME: 623.742003 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.407074 GB ] [ VIRT MEM : 13.356136 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.343676 s ] [ CPU TIME: 623.767355 s ] <<<<< ..
* Nuclear repulsion energy 163.5043497210638
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 4.407074 GB ] [ VIRT MEM : 13.356136 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.354294 s ] [ CPU TIME: 624.518912 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 9.094604 GB ] [ VIRT MEM : 18.046097 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.495208 s ] [ CPU TIME: 642.339173 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 9.094604 GB ] [ VIRT MEM : 18.046097 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.495846 s ] [ CPU TIME: 642.339645 s ] <<<<< ..
* Target maximum memory (GB) 2000
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 9.094604 GB ] [ VIRT MEM : 18.046097 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.508394 s ] [ CPU TIME: 642.340468 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 9.094803 GB ] [ VIRT MEM : 18.046097 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.646996 s ] [ CPU TIME: 642.385966 s ] <<<<< ..
* Energy of state 1 -224.8337148795770
* S^2 of state 1 0.000000000000000
* Saved determinants 1
--------------------------------------------------------------------------------
* Number of unique beta determinants 1
* Number of unique alpha determinants 1
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 9.095078 GB ] [ VIRT MEM : 23.048321 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.578550 s ] [ CPU TIME: 673.720531 s ] <<<<< ..
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 9.095078 GB ] [ VIRT MEM : 23.048321 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.579426 s ] [ CPU TIME: 673.783357 s ] <<<<< ..
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 9.095268 GB ] [ VIRT MEM : 26.174305 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.580453 s ] [ CPU TIME: 673.856777 s ] <<<<< ..
.. >>>>> [ RES MEM : 9.095268 GB ] [ VIRT MEM : 26.174305 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.580831 s ] [ CPU TIME: 673.884009 s ] <<<<< ..
* Number of generators 1
.. >>>>> [ RES MEM : 9.095268 GB ] [ VIRT MEM : 26.174305 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.581217 s ] [ CPU TIME: 673.911713 s ] <<<<< ..
* Number of selectors 1
* Number of comb teeth 1
* Number of core MOs 5
* pt2_n_tasks_max 1
* PT2 Energy denominator -224.8337148795770
* Estimated memory/thread (Gb) 0.1490116119384766E-06
* Number of virtual MOs 0
* Number of active MOs 85
Active MOs:
6 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
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 9.098747 GB ] [ VIRT MEM : 33.051861 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.642559 s ] [ CPU TIME: 694.325365 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 9.098507 GB ] [ VIRT MEM : 33.051861 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.066439 s ] [ CPU TIME: 704.531667 s ] <<<<< ..
.. >>>>> [ RES MEM : 9.098507 GB ] [ VIRT MEM : 33.051861 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.055496 s ] [ CPU TIME: 735.498854 s ] <<<<< ..
* Number of generators 1
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Saved determinants 5
* Number of unique beta determinants 5
* Number of unique alpha determinants 5
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 9.098537 GB ] [ VIRT MEM : 33.051868 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.112305 s ] [ CPU TIME: 736.914091 s ] <<<<< ..
* Number of selectors 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio -0.2980210545343277E-02
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -224.83371488
# PT2 -0.65357914 0.00000000
# rPT2 -0.55255433 0.00000000
#
# E+PT2 -225.48729402 0.00000000
# E+rPT2 -225.38626921 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -224.833714879577
Variance = 2.45991773880260
PT norm = 0.427589004575029
PT2 = -0.653579140248988
rPT2 = -0.552554329844908
E+PT2 = -225.487294019826 +/- 0.000000000000000E+000
E+rPT2 = -225.386269209422 +/- 0.000000000000000E+000
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 9.098537 GB ] [ VIRT MEM : 33.051868 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.114460 s ] [ CPU TIME: 737.064329 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 = 163.504349721064
Ven = -852.872371231275
Vee = 239.798854713357
Vecp = 0.000000000000000E+000
T = 224.735451917278
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 9.098572 GB ] [ VIRT MEM : 33.051868 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.178658 s ] [ CPU TIME: 741.489870 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 9.098572 GB ] [ VIRT MEM : 33.051868 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.181944 s ] [ CPU TIME: 741.713195 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 9.098572 GB ] [ VIRT MEM : 33.051868 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.185226 s ] [ CPU TIME: 741.935487 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 9.098812 GB ] [ VIRT MEM : 33.051868 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.334149 s ] [ CPU TIME: 797.916834 s ] <<<<< ..
* Energy of state 1 -224.8651471012429
* S^2 of state 1 0.000000000000000
* Saved determinants 5
--------------------------------------------------------------------------------
* Number of unique beta determinants 5
* Number of unique alpha determinants 5
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 9.098988 GB ] [ VIRT MEM : 33.051868 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39.544534 s ] [ CPU TIME: 815.011805 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 9.098988 GB ] [ VIRT MEM : 33.051868 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39.544949 s ] [ CPU TIME: 815.042122 s ] <<<<< ..
* Number of selectors 5
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -224.8651471012429
.. >>>>> [ RES MEM : 12.536400 GB ] [ VIRT MEM : 36.490845 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 44.301558 s ] [ CPU TIME: 847.175490 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 12.536400 GB ] [ VIRT MEM : 36.490845 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 44.301882 s ] [ CPU TIME: 847.175758 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) 0.4436166398227215E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
4 -225.4798215924 0.00 2.3514493216 0.1697086963 0.2992
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.536583 GB ] [ VIRT MEM : 36.490845 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54.850047 s ] [ CPU TIME: 894.722602 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 12.536583 GB ] [ VIRT MEM : 36.490845 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54.850337 s ] [ CPU TIME: 894.722838 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 0.5364891575676817E-01
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -224.86514710
# PT2 -0.61467449 0.00000000
# rPT2 -0.52549365 0.00000000
#
# E+PT2 -225.47982159 0.00000000
# E+rPT2 -225.39064075 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -224.865147101243
Variance = 2.35144932157354
PT norm = 0.411957153481255
PT2 = -0.614674491120553
rPT2 = -0.525493649027812
E+PT2 = -225.479821592363 +/- 0.000000000000000E+000
E+rPT2 = -225.390640750271 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -852.908006805869
Vee = 239.750162718737
Vecp = 0.000000000000000E+000
T = 224.788347264825
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5526 -225.47553207
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 12.536591 GB ] [ VIRT MEM : 36.490845 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 60.038637 s ] [ CPU TIME: 943.428430 s ] <<<<< ..
* Energy of state 1 -224.8988588369707
* S^2 of state 1 0.000000000000000
* Saved determinants 10
--------------------------------------------------------------------------------
* Number of unique beta determinants 10
* Number of unique alpha determinants 10
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.536766 GB ] [ VIRT MEM : 36.490883 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 62.693406 s ] [ CPU TIME: 970.094498 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 12.536766 GB ] [ VIRT MEM : 36.490883 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 62.693804 s ] [ CPU TIME: 970.123350 s ] <<<<< ..
* Number of selectors 10
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -224.8988588369707
.. >>>>> [ RES MEM : 12.536766 GB ] [ VIRT MEM : 36.490883 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 65.346855 s ] [ CPU TIME: 1000.149787 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 12.536766 GB ] [ VIRT MEM : 36.490883 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 65.347150 s ] [ CPU TIME: 1000.150028 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) 0.4490318521857261E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
9 -225.4771898244 0.00 2.2404939601 0.1581433066 0.3289
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.536793 GB ] [ VIRT MEM : 36.490883 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 74.394752 s ] [ CPU TIME: 1048.312905 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 12.536793 GB ] [ VIRT MEM : 36.490883 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 74.395055 s ] [ CPU TIME: 1048.313154 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 0.1128199367056228
Summary at N_det = 10
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -224.89885884
# PT2 -0.57833099 0.00000000
# rPT2 -0.49936047 0.00000000
#
# E+PT2 -225.47718982 0.00000000
# E+rPT2 -225.39821931 0.00000000
# ============ =============================
N_det = 10
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -224.898858836971
Variance = 2.24049396005385
PT norm = 0.397672360913612
PT2 = -0.578330987420815
rPT2 = -0.499360471288618
E+PT2 = -225.477189824392 +/- 0.000000000000000E+000
E+rPT2 = -225.398219308259 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -852.950940327713
Vee = 239.704511335199
Vecp = 0.000000000000000E+000
T = 224.843220434479
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5255 -225.54303263
-0.5526 -225.50963614
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 12.536793 GB ] [ VIRT MEM : 36.490883 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 80.544779 s ] [ CPU TIME: 1108.014636 s ] <<<<< ..
* Energy of state 1 -224.9276984684508
* S^2 of state 1 0.7346514043979692E-02
* Saved determinants 20
--------------------------------------------------------------------------------
* Number of unique beta determinants 16
* Number of unique alpha determinants 16
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.536903 GB ] [ VIRT MEM : 36.490925 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 82.346717 s ] [ CPU TIME: 1125.611717 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 12.536903 GB ] [ VIRT MEM : 36.490925 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 82.347062 s ] [ CPU TIME: 1125.636625 s ] <<<<< ..
* Number of selectors 20
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -224.9276984684508
.. >>>>> [ RES MEM : 12.536903 GB ] [ VIRT MEM : 36.490925 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 85.351659 s ] [ CPU TIME: 1155.638342 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 12.536903 GB ] [ VIRT MEM : 36.490925 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 85.351962 s ] [ CPU TIME: 1155.638590 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) 0.4598622769117355E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
19 -225.4746895564 0.00 2.1735638534 0.1452398814 0.3280
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.537342 GB ] [ VIRT MEM : 36.490925 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 94.860258 s ] [ CPU TIME: 1205.366055 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 12.537342 GB ] [ VIRT MEM : 36.490925 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 94.860552 s ] [ CPU TIME: 1205.366295 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 0.1620135464755402
Summary at N_det = 20
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -224.92769847
# PT2 -0.54699109 0.00000000
# rPT2 -0.47762141 0.00000000
#
# E+PT2 -225.47468956 0.00000000
# E+rPT2 -225.40531988 0.00000000
# ============ =============================
N_det = 20
N_states = 1
* State 1
< S^2 > = 7.346514043979692E-003
E = -224.927698468451
Variance = 2.17356385336308
PT norm = 0.381103504901980
PT2 = -0.546991087989530
rPT2 = -0.477621410893987
E+PT2 = -225.474689556440 +/- 0.000000000000000E+000
E+rPT2 = -225.405319879345 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -852.964523820364
Vee = 239.657944724017
Vecp = 0.000000000000000E+000
T = 224.874530906832
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4994 -225.56132408
-0.5255 -225.55135118
-0.5526 -225.52683191
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 12.537746 GB ] [ VIRT MEM : 36.490925 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 101.714662 s ] [ CPU TIME: 1311.329326 s ] <<<<< ..
* Energy of state 1 -224.9575842908357
* S^2 of state 1 0.7158738308333165E-02
* Saved determinants 40
--------------------------------------------------------------------------------
* Number of unique beta determinants 34
* Number of unique alpha determinants 34
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.537895 GB ] [ VIRT MEM : 36.490986 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 103.583336 s ] [ CPU TIME: 1343.147133 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 12.537895 GB ] [ VIRT MEM : 36.490986 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 103.583715 s ] [ CPU TIME: 1343.174932 s ] <<<<< ..
* Number of selectors 40
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -224.9575842908357
.. >>>>> [ RES MEM : 12.537895 GB ] [ VIRT MEM : 36.490986 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 106.618861 s ] [ CPU TIME: 1386.416176 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 12.537895 GB ] [ VIRT MEM : 36.490986 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 106.619152 s ] [ CPU TIME: 1386.416412 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) 0.4815231263637543E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
39 -225.4755413415 0.00 2.0804889146 0.1363109180 0.4356
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.537941 GB ] [ VIRT MEM : 36.490986 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 116.144299 s ] [ CPU TIME: 1455.755194 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 12.537941 GB ] [ VIRT MEM : 36.490986 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 116.144593 s ] [ CPU TIME: 1455.755435 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 0.2114477639735934
Summary at N_det = 40
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -224.95758429
# PT2 -0.51795705 0.00000000
# rPT2 -0.45582335 0.00000000
#
# E+PT2 -225.47554134 0.00000000
# E+rPT2 -225.41340764 0.00000000
# ============ =============================
N_det = 40
N_states = 1
* State 1
< S^2 > = 7.158738308333165E-003
E = -224.957584290836
Variance = 2.08048891458621
PT norm = 0.369203084986273
PT2 = -0.517957050666115
rPT2 = -0.455823351230712
E+PT2 = -225.475541341502 +/- 0.000000000000000E+000
E+rPT2 = -225.413407642066 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -852.929669458827
Vee = 239.581359995288
Vecp = 0.000000000000000E+000
T = 224.886375451640
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4776 -225.58253238
-0.4994 -225.57226959
-0.5255 -225.56149071
-0.5526 -225.54123485
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 12.538544 GB ] [ VIRT MEM : 36.502869 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 122.169649 s ] [ CPU TIME: 1530.973021 s ] <<<<< ..
* Energy of state 1 -224.9919323363877
* S^2 of state 1 0.5037521320882483E-02
* Saved determinants 80
--------------------------------------------------------------------------------
* Number of unique beta determinants 48
* Number of unique alpha determinants 47
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.538799 GB ] [ VIRT MEM : 36.503052 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 128.082987 s ] [ CPU TIME: 1562.853190 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 12.538799 GB ] [ VIRT MEM : 36.503052 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 128.083379 s ] [ CPU TIME: 1562.881942 s ] <<<<< ..
* Number of selectors 80
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -224.9919323363877
.. >>>>> [ RES MEM : 12.538799 GB ] [ VIRT MEM : 36.503052 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 131.127561 s ] [ CPU TIME: 1606.237485 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 12.538799 GB ] [ VIRT MEM : 36.503052 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 131.127865 s ] [ CPU TIME: 1606.237732 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) 0.5248448252677918E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
78 -225.4740526468 0.00 1.9801292590 0.1244308372 0.6508
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.540504 GB ] [ VIRT MEM : 36.503052 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 141.085688 s ] [ CPU TIME: 1697.315015 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 12.540504 GB ] [ VIRT MEM : 36.503052 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 141.085986 s ] [ CPU TIME: 1697.315262 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 0.2674933709616463
Summary at N_det = 80
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -224.99193234
# PT2 -0.48212031 0.00000000
# rPT2 -0.42876831 0.00000000
#
# E+PT2 -225.47405265 0.00000000
# E+rPT2 -225.42070065 0.00000000
# ============ =============================
N_det = 80
N_states = 1
* State 1
< S^2 > = 5.037521320882483E-003
E = -224.991932336388
Variance = 1.98012925903704
PT norm = 0.352747554480420
PT2 = -0.482120310418398
rPT2 = -0.428768310572498
E+PT2 = -225.474052646806 +/- 0.000000000000000E+000
E+rPT2 = -225.420700646960 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -852.936746179783
Vee = 239.520721994491
Vecp = 0.000000000000000E+000
T = 224.919742127841
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4558 -225.53628020
-0.4776 -225.55528750
-0.4994 -225.55940953
-0.5255 -225.55708392
-0.5526 -225.54462564
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 12.542969 GB ] [ VIRT MEM : 36.503120 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 147.088154 s ] [ CPU TIME: 1772.858677 s ] <<<<< ..
* Energy of state 1 -225.0345756146842
* S^2 of state 1 0.1037118781986443E-01
* Saved determinants 160
--------------------------------------------------------------------------------
* Number of unique beta determinants 85
* Number of unique alpha determinants 85
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.543106 GB ] [ VIRT MEM : 36.503120 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 148.962950 s ] [ CPU TIME: 1804.742877 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 12.543106 GB ] [ VIRT MEM : 36.503120 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 148.963335 s ] [ CPU TIME: 1804.771102 s ] <<<<< ..
* Number of selectors 160
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -225.0345756146842
.. >>>>> [ RES MEM : 12.543106 GB ] [ VIRT MEM : 36.503120 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 152.007535 s ] [ CPU TIME: 1848.083584 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 12.543106 GB ] [ VIRT MEM : 36.503120 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 152.007839 s ] [ CPU TIME: 1848.083822 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) 0.6114882230758667E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
143 -225.4686157877 0.347E-02 1.8243316857 0.1097604164 1.0015
154 -225.4727477526 0.00 1.8426193867 0.1106795654 1.0386
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.543537 GB ] [ VIRT MEM : 36.503120 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 162.116130 s ] [ CPU TIME: 1963.616196 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 12.543537 GB ] [ VIRT MEM : 36.503120 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 162.116423 s ] [ CPU TIME: 1963.616434 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 0.3355395391446007
Summary at N_det = 160
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.03457561
# PT2 -0.43817214 0.00000000
# rPT2 -0.39450815 0.00000000
#
# E+PT2 -225.47274775 0.00000000
# E+rPT2 -225.42908376 0.00000000
# ============ =============================
N_det = 160
N_states = 1
* State 1
< S^2 > = 1.037118781986443E-002
E = -225.034575614684
Variance = 1.84261938674588
PT norm = 0.332685385029669
PT2 = -0.438172137900502
rPT2 = -0.394508147575247
E+PT2 = -225.472747752585 +/- 0.000000000000000E+000
E+rPT2 = -225.429083762259 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -852.968423959844
Vee = 239.467420216643
Vecp = 0.000000000000000E+000
T = 224.962078407453
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4288 -225.52561592
-0.4558 -225.52986693
-0.4776 -225.54085893
-0.4994 -225.54675110
-0.5255 -225.54850977
-0.5526 -225.54224361
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 12.548851 GB ] [ VIRT MEM : 36.507191 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 168.144283 s ] [ CPU TIME: 2041.370936 s ] <<<<< ..
* Energy of state 1 -225.0838724942038
* S^2 of state 1 0.1896210483832488E-01
* Saved determinants 320
--------------------------------------------------------------------------------
* Number of unique beta determinants 130
* Number of unique alpha determinants 130
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.548882 GB ] [ VIRT MEM : 36.507191 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 170.012115 s ] [ CPU TIME: 2073.116825 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 12.548882 GB ] [ VIRT MEM : 36.507191 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 170.012497 s ] [ CPU TIME: 2073.144917 s ] <<<<< ..
* Number of selectors 320
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -225.0838724942038
.. >>>>> [ RES MEM : 12.548882 GB ] [ VIRT MEM : 36.507191 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 173.019118 s ] [ CPU TIME: 2116.238304 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 12.548882 GB ] [ VIRT MEM : 36.507191 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 173.019408 s ] [ CPU TIME: 2116.238539 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) 0.7847750186920166E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
152 -225.4683710969 0.369E-02 1.6519014299 0.0945827720 1.0025
313 -225.4744476013 0.00 1.7078618972 0.0951123634 1.6265
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.548950 GB ] [ VIRT MEM : 36.507191 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 186.340964 s ] [ CPU TIME: 2268.957022 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 12.548950 GB ] [ VIRT MEM : 36.507191 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 186.341286 s ] [ CPU TIME: 2268.957289 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 0.4106553227291674
Summary at N_det = 320
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.08387249
# PT2 -0.39057511 0.00000000
# rPT2 -0.35665300 0.00000000
#
# E+PT2 -225.47444760 0.00000000
# E+rPT2 -225.44052549 0.00000000
# ============ =============================
N_det = 320
N_states = 1
* State 1
< S^2 > = 1.896210483832488E-002
E = -225.083872494204
Variance = 1.70786189715580
PT norm = 0.308402923783710
PT2 = -0.390575107050678
rPT2 = -0.356652997541412
E+PT2 = -225.474447601254 +/- 0.000000000000000E+000
E+rPT2 = -225.440525491745 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -853.007633654939
Vee = 239.410128568234
Vecp = 0.000000000000000E+000
T = 225.009282871438
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3945 -225.54832396
-0.4288 -225.53841352
-0.4558 -225.53674364
-0.4776 -225.54132895
-0.4994 -225.54473986
-0.5255 -225.54623857
-0.5526 -225.54245529
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 12.560268 GB ] [ VIRT MEM : 36.644077 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 191.763310 s ] [ CPU TIME: 2341.832135 s ] <<<<< ..
* Energy of state 1 -225.1421589564268
* S^2 of state 1 0.1990426121189908E-01
* Saved determinants 640
--------------------------------------------------------------------------------
* Number of unique beta determinants 204
* Number of unique alpha determinants 205
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.560276 GB ] [ VIRT MEM : 36.644077 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 193.268917 s ] [ CPU TIME: 2366.287131 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 12.560276 GB ] [ VIRT MEM : 36.644077 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 193.269306 s ] [ CPU TIME: 2366.315691 s ] <<<<< ..
* Number of selectors 640
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -225.1421589564268
.. >>>>> [ RES MEM : 12.560276 GB ] [ VIRT MEM : 36.644077 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 195.938027 s ] [ CPU TIME: 2403.328326 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 12.560276 GB ] [ VIRT MEM : 36.644077 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 195.938319 s ] [ CPU TIME: 2403.328563 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) 0.1131348609924316E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -225.3893426424 0.891E-01 1.1917741622 0.0572846185 1.1012
387 -225.4769962970 0.376E-02 1.5287844840 0.0790598281 2.1085
629 -225.4789850518 0.00 1.5298499101 0.0796967876 3.0871
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.558006 GB ] [ VIRT MEM : 36.640167 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 207.858171 s ] [ CPU TIME: 2657.555272 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 12.558006 GB ] [ VIRT MEM : 36.640167 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 207.858466 s ] [ CPU TIME: 2657.555514 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 0.4958293131506614
Summary at N_det = 640
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.14215896
# PT2 -0.33682610 0.00000000
# rPT2 -0.31196360 0.00000000
#
# E+PT2 -225.47898505 0.00000000
# E+rPT2 -225.45412256 0.00000000
# ============ =============================
N_det = 640
N_states = 1
* State 1
< S^2 > = 1.990426121189908E-002
E = -225.142158956427
Variance = 1.52984991014733
PT norm = 0.282306194776938
PT2 = -0.336826095400088
rPT2 = -0.311963598730211
E+PT2 = -225.478985051827 +/- 0.000000000000000E+000
E+rPT2 = -225.454122555157 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -853.003104752463
Vee = 239.319724458239
Vecp = 0.000000000000000E+000
T = 225.036871616733
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3567 -225.54903967
-0.3945 -225.54874859
-0.4288 -225.54368467
-0.4558 -225.54155892
-0.4776 -225.54342429
-0.4994 -225.54521399
-0.5255 -225.54610772
=========== ===================
* Number of unique alpha determinants 345
* Number of unique beta determinants 345
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 12.558067 GB ] [ VIRT MEM : 36.640167 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 213.236900 s ] [ CPU TIME: 2729.810893 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 12.558067 GB ] [ VIRT MEM : 36.640167 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 213.238096 s ] [ CPU TIME: 2729.879951 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 12.558067 GB ] [ VIRT MEM : 36.640167 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 213.239318 s ] [ CPU TIME: 2729.967306 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 12.558067 GB ] [ VIRT MEM : 36.640167 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 213.240144 s ] [ CPU TIME: 2730.026352 s ] <<<<< ..
.. >>>>> [ RES MEM : 12.558067 GB ] [ VIRT MEM : 36.640167 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 213.240499 s ] [ CPU TIME: 2730.052032 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) 0.2841301262378693E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -225.1423169925 0.019909 0.147E-01
2 -225.2011452193 0.017931 0.223E-03
3 -225.2019155638 0.017937 0.172E-04
4 -225.2019598614 0.018077 0.652E-05
5 -225.2019657177 0.018048 0.371E-06
6 -225.2019668377 0.018067 0.245E-07
7 -225.2019669428 0.018070 0.159E-08
8 -225.2019669491 0.018067 0.662E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 12.559933 GB ] [ VIRT MEM : 36.673798 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 213.296571 s ] [ CPU TIME: 2734.049197 s ] <<<<< ..
.. >>>>> [ RES MEM : 12.559933 GB ] [ VIRT MEM : 36.673798 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 213.296983 s ] [ CPU TIME: 2734.079026 s ] <<<<< ..
* Energy of state 1 -225.2019669491464
* S^2 of state 1 0.1806723081336670E-01
* Saved determinants 1280
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.560169 GB ] [ VIRT MEM : 36.673798 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 214.825098 s ] [ CPU TIME: 2759.408055 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 12.560169 GB ] [ VIRT MEM : 36.673798 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 214.825486 s ] [ CPU TIME: 2759.436505 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 49
* pt2_n_tasks_max 1
* PT2 Energy denominator -225.2019669491464
.. >>>>> [ RES MEM : 12.560169 GB ] [ VIRT MEM : 36.673798 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 217.494674 s ] [ CPU TIME: 2796.354857 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 12.560169 GB ] [ VIRT MEM : 36.673798 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 217.494978 s ] [ CPU TIME: 2796.355108 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 49
* pt2_n_tasks_max 1
* Number of tasks 1280
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1824638843536377E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -225.4848757367 0.256E-03 1.3436325212 0.0646703649 1.8254
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.558525 GB ] [ VIRT MEM : 36.670734 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 229.267546 s ] [ CPU TIME: 2994.239810 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 12.558525 GB ] [ VIRT MEM : 36.670734 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 229.267855 s ] [ CPU TIME: 2994.240065 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 49
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.5797434642038354
Summary at N_det = 1280
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.20196695
# PT2 -0.28294328 0.00020111
# rPT2 -0.26575607 0.00018889
#
# E+PT2 -225.48491023 0.00020111
# E+rPT2 -225.46772302 0.00018889
# ============ =============================
N_det = 1280
N_states = 1
* State 1
< S^2 > = 1.806723081336670E-002
E = -225.201966949146
Variance = 1.34379269706683
PT norm = 0.254308569629459
PT2 = -0.282943276515935
rPT2 = -0.265756074170064
E+PT2 = -225.484910225662 +/- 2.011056354727064E-004
E+rPT2 = -225.467723023316 +/- 1.888896065487262E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -852.996389139929
Vee = 239.225688440194
Vecp = 0.000000000000000E+000
T = 225.064384029525
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3120 -225.54594420
-0.3567 -225.54730721
-0.3945 -225.54768703
-0.4288 -225.54506446
-0.4558 -225.54353145
-0.4776 -225.54443333
-0.4994 -225.54547524
=========== ===================
* Number of unique alpha determinants 610
* Number of unique beta determinants 610
.. >>>>> [ RES MEM : 12.558647 GB ] [ VIRT MEM : 36.670734 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 235.374682 s ] [ CPU TIME: 3069.965885 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) 0.5321692675352097E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -225.2022002937 0.017950 0.146E-01
2 -225.2590027022 0.016120 0.247E-03
3 -225.2600024926 0.016444 0.223E-04
4 -225.2600588349 0.016433 0.403E-05
5 -225.2600640233 0.016469 0.442E-06
6 -225.2600646744 0.016453 0.176E-07
7 -225.2600647363 0.016451 0.180E-08
8 -225.2600647432 0.016450 0.179E-09
9 -225.2600647439 0.016451 0.140E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 12.561974 GB ] [ VIRT MEM : 36.826515 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 235.425233 s ] [ CPU TIME: 3073.586491 s ] <<<<< ..
.. >>>>> [ RES MEM : 12.561974 GB ] [ VIRT MEM : 36.826515 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 235.425637 s ] [ CPU TIME: 3073.615890 s ] <<<<< ..
* Energy of state 1 -225.2600647438995
* S^2 of state 1 0.1645050608000482E-01
* Saved determinants 2560
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.562267 GB ] [ VIRT MEM : 36.826759 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 237.438722 s ] [ CPU TIME: 3112.814120 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 12.562267 GB ] [ VIRT MEM : 36.826759 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 237.439123 s ] [ CPU TIME: 3112.843238 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 64
* pt2_n_tasks_max 1
* PT2 Energy denominator -225.2600647438995
.. >>>>> [ RES MEM : 12.562267 GB ] [ VIRT MEM : 36.826759 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 240.473001 s ] [ CPU TIME: 3156.133089 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 12.562267 GB ] [ VIRT MEM : 36.826759 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 240.473299 s ] [ CPU TIME: 3156.133332 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 64
* pt2_n_tasks_max 1
* Number of tasks 2560
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.3210977911949157E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -225.4951088649 0.702E-03 1.1901578803 0.0508820759 3.1814
14 -225.4950620175 0.171E-03 1.1903720264 0.0508690552 4.1941
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.576885 GB ] [ VIRT MEM : 36.854130 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 253.711019 s ] [ CPU TIME: 3513.282268 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 12.576885 GB ] [ VIRT MEM : 36.854130 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 253.711318 s ] [ CPU TIME: 3513.282513 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 64
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.6550775808659576
Summary at N_det = 2560
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.26006474
# PT2 -0.23499924 0.00012717
# rPT2 -0.22362438 0.00012102
#
# E+PT2 -225.49506399 0.00012717
# E+rPT2 -225.48368913 0.00012102
# ============ =============================
N_det = 2560
N_states = 1
* State 1
< S^2 > = 1.645050608000482E-002
E = -225.260064743900
Variance = 1.19059901733371
PT norm = 0.225534739506636
PT2 = -0.234999244267925
rPT2 = -0.223624384501114
E+PT2 = -225.495063988167 +/- 1.271730376239005E-004
E+rPT2 = -225.483689128401 +/- 1.210173775340238E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -853.008940921264
Vee = 239.150237190256
Vecp = 0.000000000000000E+000
T = 225.094289266045
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2658 -225.56843319
-0.3120 -225.55773983
-0.3567 -225.55444975
-0.3945 -225.55292576
-0.4288 -225.55024977
-0.4558 -225.54847447
-0.4776 -225.54851846
=========== ===================
* Number of unique alpha determinants 1087
* Number of unique beta determinants 1087
.. >>>>> [ RES MEM : 12.577148 GB ] [ VIRT MEM : 36.854130 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 259.562594 s ] [ CPU TIME: 3589.598085 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) 0.1012590527534485E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -225.2600719646 0.016451 0.140E-01
2 -225.3164896593 0.014103 0.320E-03
3 -225.3176220294 0.014437 0.470E-04
4 -225.3176944621 0.014325 0.805E-05
5 -225.3177051573 0.014373 0.383E-06
6 -225.3177064014 0.014389 0.331E-07
7 -225.3177065294 0.014395 0.348E-08
8 -225.3177065437 0.014395 0.424E-09
9 -225.3177065455 0.014395 0.560E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 12.583820 GB ] [ VIRT MEM : 37.030849 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 259.653298 s ] [ CPU TIME: 3596.101749 s ] <<<<< ..
.. >>>>> [ RES MEM : 12.582355 GB ] [ VIRT MEM : 37.026943 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 259.653960 s ] [ CPU TIME: 3596.149800 s ] <<<<< ..
* Energy of state 1 -225.3177065454964
* S^2 of state 1 0.1439477694845645E-01
* Saved determinants 5120
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.582592 GB ] [ VIRT MEM : 37.027184 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 261.316350 s ] [ CPU TIME: 3625.631838 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 12.582592 GB ] [ VIRT MEM : 37.027184 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 261.316748 s ] [ CPU TIME: 3625.660625 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 80
* pt2_n_tasks_max 1
* PT2 Energy denominator -225.3177065454964
.. >>>>> [ RES MEM : 12.583347 GB ] [ VIRT MEM : 37.027184 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 263.976211 s ] [ CPU TIME: 3662.600693 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 12.583347 GB ] [ VIRT MEM : 37.027184 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 263.976515 s ] [ CPU TIME: 3662.600943 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 80
* pt2_n_tasks_max 1
* Number of tasks 5120
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.5983614325523377E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -225.5086810945 0.525E-03 1.0475032104 0.0384560312 6.3600
23 -225.5086765945 0.111E-03 1.0478651136 0.0384504489 7.4249
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.627731 GB ] [ VIRT MEM : 37.061424 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 281.731215 s ] [ CPU TIME: 4281.297745 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 12.627731 GB ] [ VIRT MEM : 37.061424 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 281.731525 s ] [ CPU TIME: 4281.298001 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 80
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.7240222268694189
Summary at N_det = 5120
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.31770655
# PT2 -0.19092723 0.00010617
# rPT2 -0.18385876 0.00010224
#
# E+PT2 -225.50863377 0.00010617
# E+rPT2 -225.50156531 0.00010224
# ============ =============================
N_det = 5120
N_states = 1
* State 1
< S^2 > = 1.439477694845645E-002
E = -225.317706545496
Variance = 1.04750225768055
PT norm = 0.196074157429486
PT2 = -0.190927228589679
rPT2 = -0.183858764557923
E+PT2 = -225.508633774086 +/- 1.061688107182345E-004
E+rPT2 = -225.501565310054 +/- 1.022382533776208E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -853.133893006189
Vee = 239.148247128098
Vecp = 0.000000000000000E+000
T = 225.163589611532
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2236 -225.58421692
-0.2658 -225.57698347
-0.3120 -225.56790739
-0.3567 -225.56306404
-0.3945 -225.56031321
-0.4288 -225.55730805
-0.4558 -225.55519192
=========== ===================
* Number of unique alpha determinants 2010
* Number of unique beta determinants 2010
.. >>>>> [ RES MEM : 12.628372 GB ] [ VIRT MEM : 37.061424 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 287.829455 s ] [ CPU TIME: 4357.688389 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) 0.1964275166392326E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -225.3177165816 0.014396 0.115E-01
2 -225.3658166541 0.011017 0.274E-03
3 -225.3668694973 0.011444 0.371E-04
4 -225.3669439489 0.011423 0.782E-05
5 -225.3669556094 0.011467 0.865E-06
6 -225.3669579104 0.011477 0.788E-07
7 -225.3669582232 0.011481 0.952E-08
8 -225.3669582637 0.011481 0.131E-08
9 -225.3669582693 0.011481 0.166E-09
10 -225.3669582700 0.011481 0.183E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 12.644966 GB ] [ VIRT MEM : 37.261089 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 288.054644 s ] [ CPU TIME: 4373.847697 s ] <<<<< ..
.. >>>>> [ RES MEM : 12.641804 GB ] [ VIRT MEM : 37.256500 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 288.055567 s ] [ CPU TIME: 4373.914572 s ] <<<<< ..
* Energy of state 1 -225.3669582700429
* S^2 of state 1 0.1148123089107854E-01
* Saved determinants 10240
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.637417 GB ] [ VIRT MEM : 37.250088 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 290.256462 s ] [ CPU TIME: 4414.169820 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 12.637417 GB ] [ VIRT MEM : 37.250088 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 290.256892 s ] [ CPU TIME: 4414.200340 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 92
* pt2_n_tasks_max 2
* PT2 Energy denominator -225.3669582700429
.. >>>>> [ RES MEM : 12.640362 GB ] [ VIRT MEM : 37.253525 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 293.310663 s ] [ CPU TIME: 4457.587575 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 12.640362 GB ] [ VIRT MEM : 37.253525 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 293.310988 s ] [ CPU TIME: 4457.587846 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 92
* pt2_n_tasks_max 2
* Number of tasks 10544
* Number of fragmented tasks 304
* Number of threads for PT2 72
* Memory (Gb) 0.1153250515460968
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -225.5201261589 0.112E-02 0.9133219893 0.0284537465 6.1433
9 -225.5209068058 0.322E-03 0.9199374708 0.0285437637 7.3209
14 -225.5210345122 0.288E-03 0.9220111254 0.0285429265 8.8992
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.774921 GB ] [ VIRT MEM : 37.383286 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 312.424496 s ] [ CPU TIME: 5201.910449 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 12.774921 GB ] [ VIRT MEM : 37.383286 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 312.424822 s ] [ CPU TIME: 5201.910721 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 92
* pt2_n_tasks_max 2
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.7801748893387174
Summary at N_det = 10240
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.36695827
# PT2 -0.15406075 0.00016968
# rPT2 -0.14978612 0.00016497
#
# E+PT2 -225.52101902 0.00016968
# E+rPT2 -225.51674439 0.00016497
# ============ =============================
N_det = 10240
N_states = 1
* State 1
< S^2 > = 1.148123089107854E-002
E = -225.366958270043
Variance = 0.922066624484764
PT norm = 0.168932512393239
PT2 = -0.154060746779746
rPT2 = -0.149786121426393
E+PT2 = -225.521019016823 +/- 1.696821453920545E-004
E+rPT2 = -225.516744391469 +/- 1.649740830473931E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -853.130121714112
Vee = 239.077106296377
Vecp = 0.000000000000000E+000
T = 225.181707426628
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1839 -225.58347287
-0.2236 -225.58383366
-0.2658 -225.57984058
-0.3120 -225.57326755
-0.3567 -225.56877748
-0.3945 -225.56586536
-0.4288 -225.56294249
=========== ===================
* Number of unique alpha determinants 3897
* Number of unique beta determinants 3897
.. >>>>> [ RES MEM : 12.776566 GB ] [ VIRT MEM : 37.379379 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 318.505525 s ] [ CPU TIME: 5281.615187 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) 0.3879756480455399E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -225.3669638239 0.011479 0.888E-02
2 -225.4061036872 0.007184 0.279E-03
3 -225.4070714492 0.007242 0.550E-04
4 -225.4071528572 0.007145 0.818E-05
5 -225.4071673281 0.007115 0.596E-06
6 -225.4071695573 0.007094 0.681E-07
7 -225.4071698605 0.007086 0.989E-08
8 -225.4071699038 0.007083 0.125E-08
9 -225.4071699092 0.007082 0.142E-09
10 -225.4071699098 0.007082 0.154E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 12.802483 GB ] [ VIRT MEM : 37.498501 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 319.092468 s ] [ CPU TIME: 5323.728297 s ] <<<<< ..
.. >>>>> [ RES MEM : 12.792412 GB ] [ VIRT MEM : 37.484631 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 319.094186 s ] [ CPU TIME: 5323.852108 s ] <<<<< ..
* Energy of state 1 -225.4071699098147
* S^2 of state 1 0.7082098989950046E-02
* Saved determinants 20480
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.786446 GB ] [ VIRT MEM : 37.475349 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 321.322388 s ] [ CPU TIME: 5369.881004 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 12.786446 GB ] [ VIRT MEM : 37.475349 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 321.322826 s ] [ CPU TIME: 5369.913100 s ] <<<<< ..
* Number of selectors 20480
* Number of comb teeth 100
* pt2_n_tasks_max 3
* PT2 Energy denominator -225.4071699098147
.. >>>>> [ RES MEM : 12.784542 GB ] [ VIRT MEM : 37.470001 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 324.365132 s ] [ CPU TIME: 5413.439727 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 12.784542 GB ] [ VIRT MEM : 37.470001 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 324.365482 s ] [ CPU TIME: 5413.440022 s ] <<<<< ..
* Number of selectors 20480
* Number of comb teeth 100
* pt2_n_tasks_max 3
* Number of tasks 21180
* Number of fragmented tasks 350
* Number of threads for PT2 72
* Memory (Gb) 0.2262656152248383
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -225.5332563381 0.104E-02 0.8235356923 0.0212879024 8.0084
7 -225.5332683881 0.641E-03 0.8211469129 0.0213395643 9.7363
9 -225.5328440038 0.561E-03 0.8173683260 0.0212908181 10.7764
12 -225.5328971514 0.452E-03 0.8186540056 0.0212849372 12.0698
14 -225.5329974546 0.390E-03 0.8195255004 0.0212964993 13.5623
18 -225.5329318477 0.268E-03 0.8197403816 0.0212763155 14.7705
20 -225.5328319266 0.257E-03 0.8187005136 0.0212672254 16.4543
24 -225.5327920054 0.217E-03 0.8183109945 0.0212628252 17.5924
27 -225.5328407908 0.207E-03 0.8187517487 0.0212687826 18.8352
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.035305 GB ] [ VIRT MEM : 37.691772 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 353.534482 s ] [ CPU TIME: 6909.759966 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 13.035305 GB ] [ VIRT MEM : 37.691772 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 353.534844 s ] [ CPU TIME: 6909.760261 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 0.8228344356343690
Summary at N_det = 20480
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.40716991
# PT2 -0.12573733 0.00018631
# rPT2 -0.12311785 0.00018242
#
# E+PT2 -225.53290724 0.00018631
# E+rPT2 -225.53028776 0.00018242
# ============ =============================
N_det = 20480
N_states = 1
* State 1
< S^2 > = 7.082098989950046E-003
E = -225.407169909815
Variance = 0.819396766486315
PT norm = 0.145863475289262
PT2 = -0.125737325239715
rPT2 = -0.123117850953659
E+PT2 = -225.532907235054 +/- 1.863057563820488E-004
E+rPT2 = -225.530287760768 +/- 1.824244654665888E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -853.087062830109
Vee = 238.995937307853
Vecp = 0.000000000000000E+000
T = 225.179605891378
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1498 -225.59281264
-0.1839 -225.58800628
-0.2236 -225.58644843
-0.2658 -225.58303864
-0.3120 -225.57767059
-0.3567 -225.57355395
-0.3945 -225.57067412
=========== ===================
* Number of unique alpha determinants 7503
* Number of unique beta determinants 7504
.. >>>>> [ RES MEM : 13.038239 GB ] [ VIRT MEM : 37.691772 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 359.967996 s ] [ CPU TIME: 7015.799892 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) 0.7661384716629982E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -225.4071728724 0.007083 0.623E-02
2 -225.4361956468 0.004779 0.266E-03
3 -225.4369272729 0.004884 0.647E-04
4 -225.4370105621 0.004870 0.583E-05
5 -225.4370255412 0.004858 0.485E-06
6 -225.4370276738 0.004853 0.707E-07
7 -225.4370280000 0.004850 0.113E-07
8 -225.4370280520 0.004848 0.166E-08
9 -225.4370280595 0.004847 0.233E-09
10 -225.4370280606 0.004847 0.310E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 13.080074 GB ] [ VIRT MEM : 37.736641 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 361.674533 s ] [ CPU TIME: 7138.366055 s ] <<<<< ..
.. >>>>> [ RES MEM : 13.060013 GB ] [ VIRT MEM : 37.708801 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 361.677597 s ] [ CPU TIME: 7138.586610 s ] <<<<< ..
* Energy of state 1 -225.4370280605655
* S^2 of state 1 0.4847288633571340E-02
* Saved determinants 40960
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.063831 GB ] [ VIRT MEM : 37.712624 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 365.461496 s ] [ CPU TIME: 7203.300138 s ] <<<<< ..
* Number of generators 40958
.. >>>>> [ RES MEM : 13.063831 GB ] [ VIRT MEM : 37.712624 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 365.462000 s ] [ CPU TIME: 7203.336564 s ] <<<<< ..
* Number of selectors 40958
* Number of comb teeth 100
* pt2_n_tasks_max 5
* PT2 Energy denominator -225.4370280605655
.. >>>>> [ RES MEM : 13.064583 GB ] [ VIRT MEM : 37.712624 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 368.481620 s ] [ CPU TIME: 7247.104622 s ] <<<<< ..
* Number of generators 40958
.. >>>>> [ RES MEM : 13.064583 GB ] [ VIRT MEM : 37.712624 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 368.481992 s ] [ CPU TIME: 7247.104970 s ] <<<<< ..
* Number of selectors 40958
* Number of comb teeth 100
* pt2_n_tasks_max 5
* Number of tasks 46992
* Number of fragmented tasks 4954
* Number of threads for PT2 72
* Memory (Gb) 0.4481462115794420
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -225.5429903737 0.130E-02 0.7413882323 0.0164363714 9.6821
5 -225.5428777246 0.701E-03 0.7404935710 0.0164233546 12.0617
7 -225.5426696154 0.451E-03 0.7395280684 0.0163836580 13.2276
8 -225.5423823093 0.489E-03 0.7375722604 0.0163406336 14.5328
9 -225.5427597437 0.603E-03 0.7410989558 0.0163843824 17.6919
14 -225.5428823751 0.481E-03 0.7422954008 0.0163958261 19.4825
17 -225.5430804856 0.431E-03 0.7438930379 0.0164212610 20.7647
19 -225.5429781364 0.372E-03 0.7427467175 0.0164120354 23.2307
22 -225.5428395403 0.349E-03 0.7415043737 0.0163958259 24.3617
26 -225.5427512029 0.307E-03 0.7409984069 0.0163808606 25.6375
27 -225.5428437514 0.276E-03 0.7416578993 0.0163937243 27.2887
28 -225.5429021509 0.272E-03 0.7420549091 0.0164017178 28.5862
30 -225.5429403631 0.281E-03 0.7421704794 0.0164092169 30.0634
33 -225.5429734504 0.252E-03 0.7424559039 0.0164125615 31.7723
36 -225.5428650078 0.228E-03 0.7414271543 0.0164012939 33.2224
39 -225.5428093656 0.203E-03 0.7407068326 0.0163983580 34.2573
42 -225.5428515341 0.200E-03 0.7407874144 0.0164077749 36.8099
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.365875 GB ] [ VIRT MEM : 37.956661 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 415.427677 s ] [ CPU TIME: 10000.638702 s ] <<<<< ..
* Number of generators 40958
.. >>>>> [ RES MEM : 13.365875 GB ] [ VIRT MEM : 37.956661 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 415.428090 s ] [ CPU TIME: 10000.639057 s ] <<<<< ..
* Number of selectors 40958
* 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 0.8524552556920796
Summary at N_det = 40960
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.43702806
# PT2 -0.10584747 0.00019613
# rPT2 -0.10413854 0.00019296
#
# E+PT2 -225.54287553 0.00019613
# E+rPT2 -225.54116660 0.00019296
# ============ =============================
N_det = 40960
N_states = 1
* State 1
< S^2 > = 4.847288633571340E-003
E = -225.437028060566
Variance = 0.741026740835872
PT norm = 0.128102226015571
PT2 = -0.105847471175147
rPT2 = -0.104138538973359
E+PT2 = -225.542875531741 +/- 1.961302238533429E-004
E+rPT2 = -225.541166599539 +/- 1.929636554737147E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -853.100981109392
Vee = 238.959788870582
Vecp = 0.000000000000000E+000
T = 225.199814457180
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1231 -225.60085825
-0.1498 -225.59641897
-0.1839 -225.59178125
-0.2236 -225.58943348
-0.2658 -225.58617179
-0.3120 -225.58145203
-0.3567 -225.57762362
=========== ===================
* Number of unique alpha determinants 14307
* Number of unique beta determinants 14326
.. >>>>> [ RES MEM : 13.369621 GB ] [ VIRT MEM : 37.956661 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 421.933820 s ] [ CPU TIME: 10113.716390 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) 0.1510883830487728
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -225.4370289333 0.004847 0.423E-02
2 -225.4582771752 0.003429 0.241E-03
3 -225.4588757595 0.003537 0.579E-04
4 -225.4589560696 0.003553 0.509E-05
5 -225.4589705675 0.003552 0.429E-06
6 -225.4589725365 0.003554 0.644E-07
7 -225.4589728371 0.003554 0.113E-07
8 -225.4589728916 0.003554 0.192E-08
9 -225.4589729005 0.003554 0.298E-09
10 -225.4589729018 0.003554 0.481E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 13.451813 GB ] [ VIRT MEM : 38.055389 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 427.172789 s ] [ CPU TIME: 10489.974462 s ] <<<<< ..
.. >>>>> [ RES MEM : 13.411739 GB ] [ VIRT MEM : 37.999718 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 427.178407 s ] [ CPU TIME: 10490.378481 s ] <<<<< ..
* Energy of state 1 -225.4589729018354
* S^2 of state 1 0.3553702438936347E-02
* Saved determinants 81920
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.381897 GB ] [ VIRT MEM : 37.964520 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 430.225139 s ] [ CPU TIME: 10563.048663 s ] <<<<< ..
* Number of generators 81918
.. >>>>> [ RES MEM : 13.381897 GB ] [ VIRT MEM : 37.964520 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 430.225724 s ] [ CPU TIME: 10563.091247 s ] <<<<< ..
* Number of selectors 81918
* Number of comb teeth 100
* pt2_n_tasks_max 9
* PT2 Energy denominator -225.4589729018354
.. >>>>> [ RES MEM : 13.390663 GB ] [ VIRT MEM : 37.974308 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 433.281651 s ] [ CPU TIME: 10607.842663 s ] <<<<< ..
* Number of generators 81918
.. >>>>> [ RES MEM : 13.390663 GB ] [ VIRT MEM : 37.974308 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 433.282170 s ] [ CPU TIME: 10607.843122 s ] <<<<< ..
* Number of selectors 81918
* Number of comb teeth 100
* pt2_n_tasks_max 9
* Number of tasks 96092
* Number of fragmented tasks 5989
* Number of threads for PT2 72
* Memory (Gb) 0.8919075126200915
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -225.5505975687 0.160E-02 0.6801291608 0.0131622606 14.2071
4 -225.5503927934 0.113E-02 0.6785164519 0.0131341371 16.0943
5 -225.5502892832 0.826E-03 0.6773951175 0.0131236339 18.9557
6 -225.5506494937 0.648E-03 0.6792155573 0.0131882172 20.8834
7 -225.5504397994 0.584E-03 0.6779767815 0.0131520276 22.9353
8 -225.5504234594 0.475E-03 0.6771095475 0.0131624332 24.2762
9 -225.5503694594 0.371E-03 0.6762921286 0.0131612776 25.2873
10 -225.5503571239 0.306E-03 0.6763989812 0.0131557571 26.6507
12 -225.5502893558 0.298E-03 0.6749940885 0.0131601080 28.4313
13 -225.5501136082 0.330E-03 0.6742262064 0.0131265165 30.0973
14 -225.5504870647 0.447E-03 0.6782757957 0.0131609008 31.2294
17 -225.5507502707 0.402E-03 0.6808544363 0.0131873503 33.1713
19 -225.5507191566 0.365E-03 0.6801469572 0.0131892865 36.3925
20 -225.5507856633 0.350E-03 0.6804926922 0.0132006397 37.8536
23 -225.5508398623 0.317E-03 0.6812054119 0.0132032121 39.7206
24 -225.5507426852 0.319E-03 0.6802605906 0.0131929481 40.8185
27 -225.5506665997 0.311E-03 0.6799455293 0.0131782898 43.6703
28 -225.5507550063 0.312E-03 0.6807471054 0.0131881593 45.3592
30 -225.5507875493 0.280E-03 0.6809213282 0.0131934691 48.0123
32 -225.5508258099 0.227E-03 0.6816102605 0.0131936390 50.2809
35 -225.5508585472 0.175E-03 0.6819198460 0.0131967386 52.6714
38 -225.5509199095 0.166E-03 0.6826180055 0.0132025343 54.4860
41 -225.5508767122 0.151E-03 0.6821086201 0.0131994873 56.0139
42 -225.5509079203 0.151E-03 0.6823864278 0.0132032009 57.6721
43 -225.5509372050 0.150E-03 0.6825917067 0.0132075059 59.7600
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 14.167686 GB ] [ VIRT MEM : 38.648159 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 501.935253 s ] [ CPU TIME: 14925.396637 s ] <<<<< ..
* Number of generators 81918
.. >>>>> [ RES MEM : 14.167686 GB ] [ VIRT MEM : 38.648159 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 501.935747 s ] [ CPU TIME: 14925.397071 s ] <<<<< ..
* Number of selectors 81918
* 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 0.8729555078792304
Summary at N_det = 81920
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.45897290
# PT2 -0.09195581 0.00013016
# rPT2 -0.09075720 0.00012846
#
# E+PT2 -225.55092871 0.00013016
# E+rPT2 -225.54973011 0.00012846
# ============ =============================
N_det = 81920
N_states = 1
* State 1
< S^2 > = 3.553702438936347E-003
E = -225.458972901835
Variance = 0.682470513658007
PT norm = 0.114920593149782
PT2 = -9.195581179657566E-002
rPT2 = -9.075720474265478E-002
E+PT2 = -225.550928713632 +/- 1.301600160288684E-004
E+rPT2 = -225.549730106578 +/- 1.284634325253071E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -853.088377240429
Vee = 238.908060214670
Vecp = 0.000000000000000E+000
T = 225.216994402859
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1041 -225.60781101
-0.1231 -225.60388659
-0.1498 -225.59950566
-0.1839 -225.59497548
-0.2236 -225.59223890
-0.2658 -225.58903339
-0.3120 -225.58471183
=========== ===================
* Number of unique beta determinants 27044
* Number of unique alpha determinants 27016
.. >>>>> [ RES MEM : 14.182503 GB ] [ VIRT MEM : 38.651127 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 515.619722 s ] [ CPU TIME: 15127.799948 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) 0.2973019070923328
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -225.4589731343 0.003554 0.273E-02
2 -225.4737865235 0.002475 0.188E-03
3 -225.4742413239 0.002521 0.456E-04
4 -225.4743097658 0.002523 0.459E-05
5 -225.4743237885 0.002510 0.449E-06
6 -225.4743259983 0.002510 0.789E-07
7 -225.4743263974 0.002511 0.163E-07
8 -225.4743264795 0.002512 0.299E-08
9 -225.4743264932 0.002512 0.462E-09
10 -225.4743264952 0.002512 0.715E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 14.343967 GB ] [ VIRT MEM : 38.844330 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 598.968328 s ] [ CPU TIME: 16336.582990 s ] <<<<< ..
.. >>>>> [ RES MEM : 14.263546 GB ] [ VIRT MEM : 38.733482 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 598.979362 s ] [ CPU TIME: 16337.376741 s ] <<<<< ..
* Energy of state 1 -225.4743264952406
* S^2 of state 1 0.2511578392083430E-02
* Saved determinants 163840
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 14.194050 GB ] [ VIRT MEM : 38.659748 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 603.047617 s ] [ CPU TIME: 16424.873936 s ] <<<<< ..
* Number of generators 163835
.. >>>>> [ RES MEM : 14.194050 GB ] [ VIRT MEM : 38.659748 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 603.048435 s ] [ CPU TIME: 16424.932903 s ] <<<<< ..
* Number of selectors 163835
* Number of comb teeth 100
* pt2_n_tasks_max 17
* PT2 Energy denominator -225.4743264952406
.. >>>>> [ RES MEM : 14.214985 GB ] [ VIRT MEM : 38.679775 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 606.147807 s ] [ CPU TIME: 16470.829382 s ] <<<<< ..
* Number of generators 163835
.. >>>>> [ RES MEM : 14.214985 GB ] [ VIRT MEM : 38.679775 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 606.148506 s ] [ CPU TIME: 16470.830021 s ] <<<<< ..
* Number of selectors 163835
* Number of comb teeth 100
* pt2_n_tasks_max 17
* Number of tasks 189432
* Number of fragmented tasks 6903
* Number of threads for PT2 72
* Memory (Gb) 1.779430033452809
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -225.5564485037 0.975E-03 0.6295462891 0.0112266893 27.2453
4 -225.5566300305 0.691E-03 0.6319880003 0.0112291246 31.4303
6 -225.5562142034 0.752E-03 0.6287953644 0.0111742747 35.0303
7 -225.5561837075 0.636E-03 0.6277274860 0.0111809269 39.4724
8 -225.5560788458 0.565E-03 0.6274870162 0.0111575135 41.5866
9 -225.5562082770 0.549E-03 0.6296641239 0.0111574373 44.2950
10 -225.5562797139 0.524E-03 0.6308047211 0.0111585084 46.7296
11 -225.5562491162 0.480E-03 0.6303914675 0.0111546158 48.6291
13 -225.5562598191 0.403E-03 0.6301606477 0.0111644707 52.2603
15 -225.5566175494 0.433E-03 0.6339166013 0.0111962354 57.4294
19 -225.5567286277 0.381E-03 0.6354172717 0.0112000673 62.0479
20 -225.5569380975 0.419E-03 0.6375779114 0.0112210017 64.5363
21 -225.5568724207 0.409E-03 0.6369514355 0.0112134252 65.7243
22 -225.5567715040 0.403E-03 0.6357322435 0.0112067249 66.7543
25 -225.5568074926 0.358E-03 0.6362337644 0.0112082977 71.1700
27 -225.5566470697 0.344E-03 0.6347849500 0.0111897953 76.2123
28 -225.5567043301 0.318E-03 0.6353350383 0.0111964282 79.7173
32 -225.5567970224 0.227E-03 0.6360419689 0.0112088490 82.4123
33 -225.5568507660 0.227E-03 0.6367138128 0.0112129571 86.1753
34 -225.5568874963 0.218E-03 0.6373618193 0.0112124915 89.0465
37 -225.5569075326 0.205E-03 0.6373690897 0.0112171346 91.9416
38 -225.5569634821 0.192E-03 0.6378460539 0.0112241696 93.1825
41 -225.5570090744 0.196E-03 0.6382565432 0.0112302233 94.9369
43 -225.5571268544 0.208E-03 0.6393241561 0.0112435541 97.5971
44 -225.5571739092 0.192E-03 0.6399158610 0.0112474253 101.2113
48 -225.5572610354 0.183E-03 0.6407508206 0.0112566153 103.5393
49 -225.5573025328 0.184E-03 0.6411892646 0.0112607430 105.3955
52 -225.5573125884 0.186E-03 0.6413367295 0.0112607692 107.7046
53 -225.5573113274 0.180E-03 0.6413098826 0.0112605263 111.3826
61 -225.5573337212 0.164E-03 0.6413302406 0.0112648606 113.6940
62 -225.5573437402 0.162E-03 0.6413550452 0.0112668249 115.0502
63 -225.5573694605 0.161E-03 0.6416098560 0.0112695920 118.1790
68 -225.5574241783 0.156E-03 0.6420365035 0.0112768661 119.4902
69 -225.5574226827 0.154E-03 0.6419206341 0.0112779365 122.2453
71 -225.5573928778 0.151E-03 0.6415926566 0.0112754556 123.6370
73 -225.5573564632 0.150E-03 0.6411718956 0.0112727850 124.6948
76 -225.5573175254 0.146E-03 0.6408123294 0.0112683626 125.7134
77 -225.5572935716 0.146E-03 0.6405570966 0.0112661519 127.2609
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 14.809364 GB ] [ VIRT MEM : 38.989952 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 742.531387 s ] [ CPU TIME: 25626.214635 s ] <<<<< ..
* Number of generators 163835
.. >>>>> [ RES MEM : 14.809364 GB ] [ VIRT MEM : 38.989952 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 742.532077 s ] [ CPU TIME: 25626.215265 s ] <<<<< ..
* Number of selectors 163835
* 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 0.8862117309600439
Summary at N_det = 163840
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.47432650
# PT2 -0.08296708 0.00014571
# rPT2 -0.08204277 0.00014409
#
# E+PT2 -225.55729357 0.00014571
# E+rPT2 -225.55636927 0.00014409
# ============ =============================
N_det = 163840
N_states = 1
* State 1
< S^2 > = 2.511578392083430E-003
E = -225.474326495241
Variance = 0.640557096593542
PT norm = 0.106142130560525
PT2 = -8.296707638777673E-002
rPT2 = -8.204277007941210E-002
E+PT2 = -225.557293571628 +/- 1.457136834878626E-004
E+rPT2 = -225.556369265320 +/- 1.440903398348527E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -853.064271735231
Vee = 238.862485668555
Vecp = 0.000000000000000E+000
T = 225.223109850371
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0908 -225.61887418
-0.1041 -225.61223023
-0.1231 -225.60733164
-0.1498 -225.60258962
-0.1839 -225.59795510
-0.2236 -225.59492375
-0.2658 -225.59170452
=========== ===================
* Number of unique beta determinants 50832
* Number of unique alpha determinants 50773
.. >>>>> [ RES MEM : 14.811478 GB ] [ VIRT MEM : 38.969437 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 758.215851 s ] [ CPU TIME: 26024.244469 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) 0.5848605073988438
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -225.4743266360 0.002512 0.161E-02
2 -225.4837186418 0.002082 0.120E-03
3 -225.4840247516 0.002136 0.296E-04
4 -225.4840729417 0.002142 0.377E-05
5 -225.4840845589 0.002128 0.407E-06
6 -225.4840867173 0.002128 0.834E-07
7 -225.4840871726 0.002130 0.191E-07
8 -225.4840872721 0.002130 0.372E-08
9 -225.4840872895 0.002130 0.645E-09
10 -225.4840872924 0.002130 0.119E-09
11 -225.4840872930 0.002130 0.228E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 14.861549 GB ] [ VIRT MEM : 39.063736 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 876.087612 s ] [ CPU TIME: 29500.041475 s ] <<<<< ..
.. >>>>> [ RES MEM : 14.539452 GB ] [ VIRT MEM : 38.696049 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 876.175123 s ] [ CPU TIME: 29506.326910 s ] <<<<< ..
* Energy of state 1 -225.4840872929674
* S^2 of state 1 0.2130306754532574E-02
* Saved determinants 327680
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 14.539848 GB ] [ VIRT MEM : 38.692543 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 882.768847 s ] [ CPU TIME: 29612.655256 s ] <<<<< ..
* Number of generators 327660
.. >>>>> [ RES MEM : 14.539848 GB ] [ VIRT MEM : 38.692543 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 882.770012 s ] [ CPU TIME: 29612.739714 s ] <<<<< ..
* Number of selectors 327660
* Number of comb teeth 100
* pt2_n_tasks_max 33
* PT2 Energy denominator -225.4840872929674
.. >>>>> [ RES MEM : 14.536221 GB ] [ VIRT MEM : 38.680336 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 886.138300 s ] [ CPU TIME: 29661.005582 s ] <<<<< ..
* Number of generators 327660
.. >>>>> [ RES MEM : 14.536221 GB ] [ VIRT MEM : 38.680336 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 886.139357 s ] [ CPU TIME: 29661.006581 s ] <<<<< ..
* Number of selectors 327660
* Number of comb teeth 100
* pt2_n_tasks_max 33
* Number of tasks 369276
* Number of fragmented tasks 7674
* Number of threads for PT2 72
* Memory (Gb) 3.554474831372500
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -225.5609255083 0.344E-03 0.6120542326 0.0100059367 58.6602
5 -225.5605691138 0.311E-03 0.6054487540 0.0100118472 60.2043
6 -225.5600607368 0.697E-03 0.6003713511 0.0099626040 70.1330
7 -225.5601947146 0.576E-03 0.6022653209 0.0099648783 74.5552
8 -225.5603827140 0.632E-03 0.6042076574 0.0099803842 82.4191
10 -225.5604323482 0.414E-03 0.6025327278 0.0100175001 84.7222
11 -225.5602641315 0.406E-03 0.6008238292 0.0099989620 87.7272
14 -225.5603113238 0.360E-03 0.6018286860 0.0099968473 98.0801
15 -225.5603135339 0.375E-03 0.6016260235 0.0100012444 100.0159
18 -225.5605558356 0.369E-03 0.6029889323 0.0100467411 102.7661
19 -225.5606585914 0.364E-03 0.6042800894 0.0100553468 106.9241
20 -225.5606850577 0.345E-03 0.6044938526 0.0100594154 117.6600
22 -225.5608135705 0.325E-03 0.6055969558 0.0100766809 120.2371
23 -225.5609491753 0.313E-03 0.6071436917 0.0100901291 121.4774
25 -225.5608913326 0.290E-03 0.6066939503 0.0100813798 123.5411
26 -225.5609204136 0.280E-03 0.6073029115 0.0100788910 127.3250
27 -225.5608994364 0.287E-03 0.6073370397 0.0100728885 135.2962
30 -225.5610948239 0.308E-03 0.6090763577 0.0100956843 143.2900
32 -225.5609605768 0.290E-03 0.6084748671 0.0100717398 146.9257
33 -225.5609491662 0.281E-03 0.6081380706 0.0100737648 150.1924
34 -225.5610136539 0.274E-03 0.6086225464 0.0100825659 153.4011
35 -225.5610838764 0.275E-03 0.6090727398 0.0100937913 155.7873
36 -225.5610098017 0.272E-03 0.6081145991 0.0100888204 160.7462
41 -225.5613008357 0.255E-03 0.6110313695 0.0101167317 166.1411
42 -225.5613250778 0.250E-03 0.6111716032 0.0101203588 170.9463
46 -225.5613757391 0.233E-03 0.6120183620 0.0101197900 176.3731
47 -225.5613633097 0.228E-03 0.6118077552 0.0101195193 178.7477
48 -225.5613368292 0.215E-03 0.6114411096 0.0101185978 182.3632
51 -225.5613966692 0.210E-03 0.6118476837 0.0101267567 183.9323
52 -225.5614019690 0.206E-03 0.6119934517 0.0101262723 186.0123
53 -225.5614821033 0.225E-03 0.6129604755 0.0101320848 188.3300
54 -225.5615067912 0.222E-03 0.6131601335 0.0101356930 189.3390
55 -225.5615490566 0.222E-03 0.6135905061 0.0101396324 194.6320
59 -225.5615281830 0.205E-03 0.6137321873 0.0101324959 198.1700
62 -225.5615520808 0.197E-03 0.6138283039 0.0101368373 203.7569
63 -225.5615594116 0.194E-03 0.6139121712 0.0101371045 205.9760
69 -225.5615347029 0.190E-03 0.6137805491 0.0101330578 218.8210
76 -225.5615680098 0.171E-03 0.6141494012 0.0101354236 224.4941
80 -225.5615234845 0.169E-03 0.6137120292 0.0101311139 230.0781
87 -225.5614770488 0.163E-03 0.6132077523 0.0101271363 235.8154
91 -225.5614642429 0.161E-03 0.6130434684 0.0101261439 237.3610
92 -225.5614694467 0.159E-03 0.6131219699 0.0101266004 240.0625
95 -225.5614479838 0.156E-03 0.6129670889 0.0101237540 243.9221
98 -225.5613923979 0.155E-03 0.6123796244 0.0101186425 250.2211
100 -225.5614069360 0.154E-03 0.6124967626 0.0101204156 254.5674
101 -225.5613823658 0.155E-03 0.6122299250 0.0101182248 257.8193
105 -225.5613857647 0.150E-03 0.6121334524 0.0101199677 261.5806
109 -225.5613749609 0.148E-03 0.6120191989 0.0101188762 265.2605
115 -225.5613893967 0.142E-03 0.6122342308 0.0101194249 271.1906
120 -225.5613862270 0.137E-03 0.6122267008 0.0101186798 275.1855
124 -225.5613857361 0.135E-03 0.6122350813 0.0101182327 278.5761
125 -225.5613877145 0.134E-03 0.6122325767 0.0101186770 281.4218
126 -225.5613884923 0.132E-03 0.6122116110 0.0101191634 283.8217
134 -225.5613432311 0.130E-03 0.6117884570 0.0101139055 293.4943
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 15.043537 GB ] [ VIRT MEM : 38.941113 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1190.278356 s ] [ CPU TIME: 50760.034693 s ] <<<<< ..
* Number of generators 327660
.. >>>>> [ RES MEM : 15.043537 GB ] [ VIRT MEM : 38.941113 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1190.279421 s ] [ CPU TIME: 50760.035699 s ] <<<<< ..
* Number of selectors 327660
* 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 0.8945333507189871
Summary at N_det = 327680
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.48408729
# PT2 -0.07725979 0.00012869
# rPT2 -0.07648618 0.00012740
#
# E+PT2 -225.56134709 0.00012869
# E+rPT2 -225.56057347 0.00012740
# ============ =============================
N_det = 327680
N_states = 1
* State 1
< S^2 > = 2.130306754532574E-003
E = -225.484087292967
Variance = 0.611818213128278
PT norm = 0.100570309858457
PT2 = -7.725979251992798E-002
rPT2 = -7.648618166124249E-002
E+PT2 = -225.561347085487 +/- 1.286866062198445E-004
E+rPT2 = -225.560573474629 +/- 1.273980529802875E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -853.048581599818
Vee = 238.833360552112
Vecp = 0.000000000000000E+000
T = 225.226784033675
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0820 -225.61844422
-0.0908 -225.61870994
-0.1041 -225.61398284
-0.1231 -225.60936994
-0.1498 -225.60471058
-0.1839 -225.60014767
-0.2236 -225.59701005
=========== ===================
* Number of unique beta determinants 96528
* Number of unique alpha determinants 97025
.. >>>>> [ RES MEM : 15.243679 GB ] [ VIRT MEM : 39.070061 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1220.817409 s ] [ CPU TIME: 51840.983223 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) 1.155892111361027
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -225.4840873218 0.002130 0.814E-03
2 -225.4893857117 0.002124 0.628E-04
3 -225.4895650129 0.002175 0.155E-04
4 -225.4895911884 0.002179 0.228E-05
5 -225.4895978302 0.002166 0.236E-06
6 -225.4895991056 0.002164 0.501E-07
7 -225.4895993865 0.002165 0.125E-07
8 -225.4895994540 0.002166 0.271E-08
9 -225.4895994674 0.002166 0.517E-09
10 -225.4895994699 0.002166 0.964E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 15.835392 GB ] [ VIRT MEM : 39.778572 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1413.019885 s ] [ CPU TIME: 61195.689200 s ] <<<<< ..
.. >>>>> [ RES MEM : 15.220127 GB ] [ VIRT MEM : 39.044674 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1413.091045 s ] [ CPU TIME: 61200.375035 s ] <<<<< ..
* Energy of state 1 -225.4895994698841
* S^2 of state 1 0.2165896414779518E-02
* Saved determinants 655360
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 15.106255 GB ] [ VIRT MEM : 38.924534 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1423.130688 s ] [ CPU TIME: 61361.006132 s ] <<<<< ..
* Number of generators 655326
.. >>>>> [ RES MEM : 15.106255 GB ] [ VIRT MEM : 38.924534 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1423.132617 s ] [ CPU TIME: 61361.141141 s ] <<<<< ..
* Number of selectors 655326
* Number of comb teeth 100
* pt2_n_tasks_max 66
* PT2 Energy denominator -225.4895994698841
.. >>>>> [ RES MEM : 15.237926 GB ] [ VIRT MEM : 39.042728 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1426.449514 s ] [ CPU TIME: 61415.987018 s ] <<<<< ..
* Number of generators 655326
.. >>>>> [ RES MEM : 15.237926 GB ] [ VIRT MEM : 39.042728 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1426.451288 s ] [ CPU TIME: 61415.988729 s ] <<<<< ..
* Number of selectors 655326
* Number of comb teeth 100
* pt2_n_tasks_max 66
* Number of tasks 736098
* Number of fragmented tasks 8208
* Number of threads for PT2 72
* Memory (Gb) 7.104601636603475
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -225.5638301851 0.167E-02 0.5944813253 0.0095656342 111.2835
4 -225.5632142756 0.129E-02 0.5890140373 0.0094833931 124.9642
5 -225.5632500660 0.945E-03 0.5891299453 0.0094889289 136.5812
6 -225.5636910426 0.904E-03 0.5925787741 0.0095441315 140.8756
7 -225.5632314173 0.767E-03 0.5883480893 0.0094977538 150.3705
8 -225.5638728588 0.938E-03 0.5962178991 0.0095439772 153.8734
9 -225.5637605070 0.773E-03 0.5949059771 0.0095352217 177.8308
12 -225.5629500249 0.861E-03 0.5867176394 0.0094548981 185.4404
13 -225.5631290039 0.811E-03 0.5885056208 0.0094738654 186.6714
14 -225.5631633750 0.751E-03 0.5886765778 0.0094802550 200.4997
17 -225.5634705846 0.639E-03 0.5914185579 0.0095161638 211.5765
20 -225.5638487741 0.583E-03 0.5959082619 0.0095471604 225.2458
23 -225.5638026175 0.506E-03 0.5953415142 0.0095428539 230.9682
24 -225.5636815045 0.507E-03 0.5945063217 0.0095238625 237.6996
25 -225.5636587527 0.487E-03 0.5945336919 0.0095173648 247.7576
27 -225.5636942390 0.427E-03 0.5947831756 0.0095242442 254.2286
28 -225.5637279697 0.408E-03 0.5951008798 0.0095278478 270.6132
29 -225.5637255816 0.394E-03 0.5949121260 0.0095291725 285.2924
30 -225.5636302688 0.382E-03 0.5938343601 0.0095224823 291.8995
34 -225.5636460474 0.344E-03 0.5937379066 0.0095272945 293.7605
37 -225.5637636470 0.327E-03 0.5948757584 0.0095411956 306.0205
38 -225.5638252011 0.326E-03 0.5952434150 0.0095499637 316.5924
40 -225.5639197137 0.316E-03 0.5961327098 0.0095590050 319.5924
42 -225.5638448818 0.306E-03 0.5953537928 0.0095517648 339.1424
43 -225.5638799825 0.301E-03 0.5956452561 0.0095556336 345.7194
48 -225.5638520109 0.276E-03 0.5950093790 0.0095587448 356.9644
53 -225.5638466653 0.265E-03 0.5951571448 0.0095551776 359.9385
54 -225.5638839513 0.262E-03 0.5956157455 0.0095577131 362.1295
55 -225.5638808829 0.258E-03 0.5956278045 0.0095568824 372.1135
56 -225.5638659605 0.253E-03 0.5954295426 0.0095557796 391.3224
60 -225.5639270717 0.261E-03 0.5963177628 0.0095581497 395.5077
61 -225.5639385965 0.257E-03 0.5964124799 0.0095595796 401.9724
65 -225.5639394599 0.237E-03 0.5962265848 0.0095622584 402.9824
68 -225.5639598126 0.231E-03 0.5964535995 0.0095637787 409.3775
69 -225.5640367001 0.228E-03 0.5971240687 0.0095731673 412.4665
71 -225.5640303771 0.221E-03 0.5969148610 0.0095741690 415.0365
73 -225.5640486756 0.216E-03 0.5971290138 0.0095754164 416.3724
76 -225.5639677147 0.207E-03 0.5961479625 0.0095694603 426.4945
82 -225.5639414715 0.198E-03 0.5961706460 0.0095631659 443.8475
87 -225.5639625292 0.185E-03 0.5962501315 0.0095665871 450.1834
93 -225.5639682020 0.185E-03 0.5964262150 0.0095660492 455.4185
94 -225.5639493937 0.184E-03 0.5962932569 0.0095632962 475.7886
97 -225.5639109271 0.180E-03 0.5958832024 0.0095596015 486.2334
107 -225.5637918301 0.161E-03 0.5946115841 0.0095490077 506.7527
116 -225.5637285618 0.154E-03 0.5940123091 0.0095420851 522.3784
120 -225.5636678458 0.152E-03 0.5934154153 0.0095357612 537.9145
134 -225.5636609177 0.136E-03 0.5934567567 0.0095334861 552.1644
135 -225.5636603031 0.135E-03 0.5934253430 0.0095338617 554.6830
137 -225.5636502002 0.133E-03 0.5933134761 0.0095331242 564.3528
139 -225.5636759200 0.131E-03 0.5935437414 0.0095361820 570.4492
148 -225.5636774990 0.125E-03 0.5934634500 0.0095374376 572.0001
149 -225.5636741142 0.125E-03 0.5934333244 0.0095370690 582.7981
153 -225.5637160147 0.126E-03 0.5938959173 0.0095408214 597.6371
158 -225.5637055473 0.120E-03 0.5937939955 0.0095396795 606.5577
162 -225.5637028056 0.119E-03 0.5937766078 0.0095389321 618.5157
168 -225.5637207218 0.115E-03 0.5940009728 0.0095403672 624.6789
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 15.558018 GB ] [ VIRT MEM : 38.908966 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2062.360054 s ] [ CPU TIME: 106289.207789 s ] <<<<< ..
* Number of generators 655326
.. >>>>> [ RES MEM : 15.558018 GB ] [ VIRT MEM : 38.908966 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2062.361817 s ] [ CPU TIME: 106289.209491 s ] <<<<< ..
* Number of selectors 655326
* 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 0.8991006337194418
Summary at N_det = 655360
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.48959947
# PT2 -0.07412125 0.00011510
# rPT2 -0.07342079 0.00011401
#
# E+PT2 -225.56372072 0.00011510
# E+rPT2 -225.56302026 0.00011401
# ============ =============================
N_det = 655360
N_states = 1
* State 1
< S^2 > = 2.165896414779518E-003
E = -225.489599469884
Variance = 0.594000972836474
PT norm = 9.767480309274694E-002
PT2 = -7.412125192715940E-002
rPT2 = -7.342079062745423E-002
E+PT2 = -225.563720721811 +/- 1.151005555052502E-004
E+rPT2 = -225.563020260512 +/- 1.140128312344132E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -853.040376778236
Vee = 238.815149038260
Vecp = 0.000000000000000E+000
T = 225.231278549029
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0765 -225.62162451
-0.0820 -225.61949163
-0.0908 -225.61910807
-0.1041 -225.61505535
-0.1231 -225.61070012
-0.1498 -225.60618276
-0.1839 -225.60173464
=========== ===================
* Number of unique beta determinants 184719
* Number of unique alpha determinants 184062
.. >>>>> [ RES MEM : 15.665791 GB ] [ VIRT MEM : 39.036922 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2111.419448 s ] [ CPU TIME: 108977.888179 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) 2.284094423055649
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -225.4895994785 0.002166 0.374E-03
2 -225.4923955109 0.002417 0.263E-04
3 -225.4924807078 0.002477 0.622E-05
4 -225.4924910320 0.002487 0.880E-06
5 -225.4924935614 0.002483 0.867E-07
6 -225.4924940567 0.002483 0.188E-07
7 -225.4924941589 0.002484 0.468E-08
8 -225.4924941846 0.002484 0.115E-08
9 -225.4924941905 0.002484 0.231E-09
10 -225.4924941916 0.002484 0.461E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 16.559235 GB ] [ VIRT MEM : 40.161064 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2528.965978 s ] [ CPU TIME: 134182.524550 s ] <<<<< ..
.. >>>>> [ RES MEM : 15.328861 GB ] [ VIRT MEM : 38.694744 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2529.094584 s ] [ CPU TIME: 134187.480920 s ] <<<<< ..
* Energy of state 1 -225.4924941915937
* S^2 of state 1 0.2483956241211753E-02
* Saved determinants 1310720
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 15.102333 GB ] [ VIRT MEM : 38.469273 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2547.665972 s ] [ CPU TIME: 134477.221722 s ] <<<<< ..
* Number of generators 1310600
.. >>>>> [ RES MEM : 15.102333 GB ] [ VIRT MEM : 38.469273 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2547.669347 s ] [ CPU TIME: 134477.464522 s ] <<<<< ..
* Number of selectors 1310600
* Number of comb teeth 100
* pt2_n_tasks_max 132
* PT2 Energy denominator -225.4924941915937
.. >>>>> [ RES MEM : 15.314022 GB ] [ VIRT MEM : 38.652771 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2551.022067 s ] [ CPU TIME: 134546.278757 s ] <<<<< ..
* Number of generators 1310600
.. >>>>> [ RES MEM : 15.314022 GB ] [ VIRT MEM : 38.652771 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2551.025119 s ] [ CPU TIME: 134546.281744 s ] <<<<< ..
* Number of selectors 1310600
* Number of comb teeth 100
* pt2_n_tasks_max 132
* Number of tasks 1444667
* Number of fragmented tasks 8482
* Number of threads for PT2 72
* Memory (Gb) 14.20485367625952
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -225.5672679982 0.678E-03 0.6106270222 0.0094532906 245.3632
4 -225.5685312257 0.146E-02 0.6258681520 0.0095426676 253.2162
5 -225.5676940775 0.142E-02 0.6141064147 0.0095142871 291.1353
7 -225.5668756735 0.115E-02 0.6063659786 0.0094235925 313.9422
8 -225.5663855186 0.111E-02 0.6012945118 0.0093739401 349.0294
9 -225.5663400686 0.102E-02 0.6006171413 0.0093724201 365.8869
12 -225.5661924530 0.787E-03 0.5984165516 0.0093671333 398.8672
14 -225.5660802572 0.723E-03 0.5970530087 0.0093567141 421.1662
19 -225.5654023998 0.583E-03 0.5901796573 0.0092880088 441.4742
20 -225.5652824363 0.566E-03 0.5886399162 0.0092804942 486.6372
23 -225.5651388619 0.496E-03 0.5870236561 0.0092698930 497.7342
24 -225.5651372662 0.474E-03 0.5870435942 0.0092686704 529.4578
25 -225.5651340452 0.455E-03 0.5866803485 0.0092736035 539.1147
29 -225.5650723586 0.402E-03 0.5858392049 0.0092687497 595.2452
34 -225.5648714820 0.360E-03 0.5835672405 0.0092502096 632.8157
38 -225.5649048291 0.316E-03 0.5833340830 0.0092601952 647.7112
40 -225.5649294931 0.295E-03 0.5834590171 0.0092641155 652.5228
42 -225.5648943315 0.285E-03 0.5829405389 0.0092630877 654.2911
45 -225.5649087578 0.270E-03 0.5827430281 0.0092692816 688.9703
47 -225.5648595790 0.262E-03 0.5823727703 0.0092622290 739.1574
63 -225.5648121209 0.216E-03 0.5814849420 0.0092641307 777.1172
69 -225.5648414044 0.212E-03 0.5818260364 0.0092661197 782.9642
71 -225.5647879155 0.211E-03 0.5814999833 0.0092578804 792.4892
76 -225.5647958620 0.200E-03 0.5815410664 0.0092588415 804.2057
78 -225.5647765491 0.192E-03 0.5813693452 0.0092564124 805.8763
80 -225.5648114442 0.189E-03 0.5817722073 0.0092593838 809.9342
81 -225.5648077034 0.187E-03 0.5817517776 0.0092588176 815.7563
82 -225.5648003975 0.184E-03 0.5816400851 0.0092584916 820.8412
83 -225.5648409521 0.187E-03 0.5820602946 0.0092623474 839.8362
84 -225.5648696511 0.187E-03 0.5824263741 0.0092641229 841.3763
85 -225.5648805641 0.180E-03 0.5824659986 0.0092663935 874.2772
91 -225.5648793782 0.171E-03 0.5823544557 0.0092677648 876.3872
93 -225.5648268310 0.171E-03 0.5818749297 0.0092617509 906.9417
100 -225.5647929186 0.162E-03 0.5815463825 0.0092577889 926.8202
105 -225.5648002455 0.152E-03 0.5814711502 0.0092603987 941.1622
109 -225.5648117084 0.147E-03 0.5816273009 0.0092611496 950.0569
112 -225.5647782721 0.143E-03 0.5813339816 0.0092571220 954.5482
113 -225.5647940000 0.142E-03 0.5815339424 0.0092582676 974.7202
120 -225.5647600493 0.137E-03 0.5810854774 0.0092562505 1001.5317
123 -225.5647492021 0.134E-03 0.5810274679 0.0092544556 1003.9626
126 -225.5647377217 0.131E-03 0.5808866027 0.0092533437 1031.2987
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 15.782116 GB ] [ VIRT MEM : 38.738045 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3595.377423 s ] [ CPU TIME: 208383.106814 s ] <<<<< ..
* Number of generators 1310600
.. >>>>> [ RES MEM : 15.782116 GB ] [ VIRT MEM : 38.738045 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3595.380549 s ] [ CPU TIME: 208383.109874 s ] <<<<< ..
* Number of selectors 1310600
* 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 0.9018165524387906
Summary at N_det = 1310720
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.49249419
# PT2 -0.07220629 0.00012498
# rPT2 -0.07154451 0.00012383
#
# E+PT2 -225.56470048 0.00012498
# E+rPT2 -225.56403870 0.00012383
# ============ =============================
N_det = 1310720
N_states = 1
* State 1
< S^2 > = 2.483956241211753E-003
E = -225.492494191594
Variance = 0.580488654357463
PT norm = 9.617621015236777E-002
PT2 = -7.220628654030448E-002
rPT2 = -7.154450959954080E-002
E+PT2 = -225.564700478134 +/- 1.249761995445133E-004
E+rPT2 = -225.564038701193 +/- 1.238307817288959E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -853.038361569216
Vee = 238.805949000261
Vecp = 0.000000000000000E+000
T = 225.235568656298
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0734 -225.60287288
-0.0765 -225.61500545
-0.0820 -225.61736023
-0.0908 -225.61815526
-0.1041 -225.61506569
-0.1231 -225.61118604
-0.1498 -225.60694977
=========== ===================
* Number of unique beta determinants 356727
* Number of unique alpha determinants 346611
.. >>>>> [ RES MEM : 15.421356 GB ] [ VIRT MEM : 38.658436 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3701.347616 s ] [ CPU TIME: 215038.142519 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) 4.530514001846313
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -225.4924941935 0.002484 0.175E-03
2 -225.4939340404 0.002783 0.919E-05
3 -225.4939699704 0.002827 0.218E-05
4 -225.4939731910 0.002835 0.225E-06
5 -225.4939738195 0.002835 0.187E-07
6 -225.4939739308 0.002836 0.438E-08
7 -225.4939739539 0.002837 0.105E-08
8 -225.4939739597 0.002837 0.246E-09
9 -225.4939739610 0.002837 0.529E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 18.460217 GB ] [ VIRT MEM : 42.285854 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4588.029433 s ] [ CPU TIME: 272451.744063 s ] <<<<< ..
.. >>>>> [ RES MEM : 16.116634 GB ] [ VIRT MEM : 39.354691 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4588.288584 s ] [ CPU TIME: 272458.143809 s ] <<<<< ..
* Energy of state 1 -225.4939739610121
* S^2 of state 1 0.2836739253845011E-02
* Saved determinants 2621440
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 15.535542 GB ] [ VIRT MEM : 38.514717 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4623.628530 s ] [ CPU TIME: 272950.295704 s ] <<<<< ..
* Number of generators 2620873
.. >>>>> [ RES MEM : 15.535542 GB ] [ VIRT MEM : 38.514717 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4623.634654 s ] [ CPU TIME: 272950.735750 s ] <<<<< ..
* Number of selectors 2620873
* Number of comb teeth 100
* pt2_n_tasks_max 263
* PT2 Energy denominator -225.4939739610121
.. >>>>> [ RES MEM : 15.955158 GB ] [ VIRT MEM : 38.876553 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4627.772731 s ] [ CPU TIME: 273052.552901 s ] <<<<< ..
* Number of generators 2620873
.. >>>>> [ RES MEM : 15.955158 GB ] [ VIRT MEM : 38.876553 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4627.778484 s ] [ CPU TIME: 273052.558583 s ] <<<<< ..
* Number of selectors 2620873
* Number of comb teeth 100
* pt2_n_tasks_max 263
* Number of tasks 2850701
* Number of fragmented tasks 8587
* Number of threads for PT2 72
* Memory (Gb) 18.30063823875040
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -225.5653749067 0.154E-02 0.5687060822 0.0092272963 400.3409
4 -225.5653415050 0.104E-02 0.5708873736 0.0091783188 487.9314
5 -225.5653419799 0.750E-03 0.5699169733 0.0092025545 530.2610
6 -225.5658134745 0.723E-03 0.5753580585 0.0092438727 538.4510
7 -225.5653744044 0.635E-03 0.5720536522 0.0091865813 573.8811
8 -225.5653887216 0.546E-03 0.5736689957 0.0091621298 640.9162
9 -225.5662303298 0.951E-03 0.5823611723 0.0092421671 729.6260
12 -225.5662558497 0.778E-03 0.5832567188 0.0092331689 740.4260
13 -225.5662420832 0.724E-03 0.5832188039 0.0092299664 749.2144
14 -225.5661875078 0.699E-03 0.5819171055 0.0092357925 819.9309
18 -225.5663435685 0.602E-03 0.5833843918 0.0092541378 842.6319
19 -225.5662808449 0.582E-03 0.5832604741 0.0092388576 903.2618
20 -225.5663970200 0.564E-03 0.5843966568 0.0092530775 918.5022
22 -225.5663368599 0.544E-03 0.5832112502 0.0092548447 942.6051
23 -225.5662827153 0.522E-03 0.5829493105 0.0092446704 956.1470
25 -225.5664684039 0.476E-03 0.5844219672 0.0092701334 964.5120
26 -225.5663851908 0.465E-03 0.5838725629 0.0092585735 978.8001
27 -225.5662854751 0.458E-03 0.5829680256 0.0092466663 1056.5827
28 -225.5662885586 0.429E-03 0.5832005107 0.0092438505 1066.6923
29 -225.5662652806 0.403E-03 0.5836505186 0.0092311686 1102.7609
30 -225.5662430890 0.390E-03 0.5834819300 0.0092274185 1147.6276
33 -225.5661883153 0.371E-03 0.5834529288 0.0092142863 1184.3210
34 -225.5661726047 0.360E-03 0.5832147479 0.0092137657 1225.3576
35 -225.5660298957 0.351E-03 0.5820125953 0.0091948629 1238.7720
36 -225.5660552645 0.342E-03 0.5823826016 0.0091959820 1239.8395
39 -225.5660600580 0.309E-03 0.5821997062 0.0091985507 1271.4270
41 -225.5660742616 0.305E-03 0.5824882683 0.0091978792 1306.5149
42 -225.5661015316 0.299E-03 0.5827750160 0.0092002718 1326.8941
43 -225.5660592085 0.295E-03 0.5823661951 0.0091954296 1337.7893
47 -225.5658627538 0.282E-03 0.5805108913 0.0091740964 1392.9436
48 -225.5658006008 0.283E-03 0.5798152422 0.0091684224 1408.1070
50 -225.5658082879 0.277E-03 0.5797260652 0.0091718448 1425.3150
51 -225.5658456492 0.274E-03 0.5801072759 0.0091754940 1429.0745
54 -225.5658157671 0.264E-03 0.5797266906 0.0091735128 1521.0909
55 -225.5657700644 0.255E-03 0.5794590143 0.0091658104 1602.4592
76 -225.5659093564 0.201E-03 0.5809764547 0.0091779712 1637.8372
81 -225.5658895075 0.194E-03 0.5807283890 0.0091772895 1643.2490
82 -225.5659029406 0.192E-03 0.5808509450 0.0091786961 1658.7790
85 -225.5658522049 0.188E-03 0.5802297445 0.0091747537 1668.0627
86 -225.5658166718 0.183E-03 0.5798514436 0.0091715740 1717.2039
87 -225.5658085788 0.181E-03 0.5796877802 0.0091718203 1743.9045
92 -225.5658337688 0.170E-03 0.5799056848 0.0091750645 1760.7825
93 -225.5658253850 0.169E-03 0.5798401441 0.0091740574 1781.0811
96 -225.5658257990 0.164E-03 0.5798390864 0.0091741445 1787.4940
98 -225.5658367931 0.160E-03 0.5797810654 0.0091772827 1826.5341
104 -225.5658306104 0.156E-03 0.5798881626 0.0091744178 1841.8960
107 -225.5657804587 0.152E-03 0.5794526881 0.0091684010 1864.9210
110 -225.5657917311 0.148E-03 0.5795376739 0.0091697048 1883.2570
113 -225.5657999813 0.149E-03 0.5795393109 0.0091715078 1886.2610
114 -225.5657904342 0.149E-03 0.5795428849 0.0091690295 1896.1905
117 -225.5657777541 0.146E-03 0.5794457656 0.0091671898 1927.7134
120 -225.5657295396 0.146E-03 0.5789808154 0.0091619987 1950.9521
123 -225.5657587270 0.144E-03 0.5793621172 0.0091634852 1966.5290
124 -225.5657373628 0.144E-03 0.5791255164 0.0091616793 1976.7205
125 -225.5657308638 0.143E-03 0.5790477181 0.0091611080 1999.8298
127 -225.5657286495 0.141E-03 0.5790295062 0.0091608669 2002.1384
128 -225.5657352856 0.140E-03 0.5791259233 0.0091612543 2021.8621
129 -225.5657659156 0.135E-03 0.5793350117 0.0091655868 2033.6610
132 -225.5657779959 0.135E-03 0.5795580026 0.0091657126 2043.4645
136 -225.5657525583 0.133E-03 0.5792629546 0.0091639127 2061.0170
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 17.925388 GB ] [ VIRT MEM : 40.380051 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6707.299448 s ] [ CPU TIME: 417256.261541 s ] <<<<< ..
* Number of generators 2620873
.. >>>>> [ RES MEM : 17.925388 GB ] [ VIRT MEM : 40.380051 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6707.305606 s ] [ CPU TIME: 417256.267626 s ] <<<<< ..
* Number of selectors 2620873
* 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 0.9025318560447284
Summary at N_det = 2621440
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.49397396
# PT2 -0.07177860 0.00013346
# rPT2 -0.07112680 0.00013225
#
# E+PT2 -225.56575256 0.00013346
# E+rPT2 -225.56510076 0.00013225
# ============ =============================
N_det = 2621440
N_states = 1
* State 1
< S^2 > = 2.836739253845011E-003
E = -225.493973961012
Variance = 0.579262954615405
PT norm = 9.572832753682919E-002
PT2 = -7.177859726548733E-002
rPT2 = -7.112679750303691E-002
E+PT2 = -225.565752558278 +/- 1.334600065891830E-004
E+rPT2 = -225.565100758515 +/- 1.322480965783240E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -853.037330999458
Vee = 238.801070109642
Vecp = 0.000000000000000E+000
T = 225.237937207741
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0715 -225.74594478
-0.0734 -225.62136666
-0.0765 -225.62048904
-0.0820 -225.61948726
-0.0908 -225.61916542
-0.1041 -225.61589046
-0.1231 -225.61199414
=========== ===================
* Number of unique beta determinants 648758
* Number of unique alpha determinants 640936
.. >>>>> [ RES MEM : 16.653805 GB ] [ VIRT MEM : 39.765839 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6993.413938 s ] [ CPU TIME: 436231.060268 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) 8.869781401008368
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -225.4939739623 0.002837 0.157E-03
2 -225.4953237548 0.003173 0.776E-05
3 -225.4953541579 0.003211 0.187E-05
4 -225.4953566348 0.003217 0.129E-06
5 -225.4953570307 0.003217 0.101E-07
6 -225.4953570948 0.003217 0.259E-08
7 -225.4953571096 0.003218 0.644E-09
8 -225.4953571132 0.003218 0.141E-09
9 -225.4953571139 0.003218 0.309E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 21.925583 GB ] [ VIRT MEM : 46.218533 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9463.899171 s ] [ CPU TIME: 602130.422368 s ] <<<<< ..
.. >>>>> [ RES MEM : 17.081905 GB ] [ VIRT MEM : 40.200939 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9464.384786 s ] [ CPU TIME: 602137.534280 s ] <<<<< ..
* Energy of state 1 -225.4953571139279
* S^2 of state 1 0.3217771034301276E-02
* Saved determinants 5242880
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 16.364204 GB ] [ VIRT MEM : 38.594883 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9534.744615 s ] [ CPU TIME: 603099.214965 s ] <<<<< ..
* Number of generators 5241179
.. >>>>> [ RES MEM : 16.364204 GB ] [ VIRT MEM : 38.594883 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9534.756406 s ] [ CPU TIME: 603100.062068 s ] <<<<< ..
* Number of selectors 5241179
* Number of comb teeth 100
* pt2_n_tasks_max 525
* PT2 Energy denominator -225.4953571139279
.. >>>>> [ RES MEM : 17.149494 GB ] [ VIRT MEM : 39.262203 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9540.971647 s ] [ CPU TIME: 603308.002355 s ] <<<<< ..
* Number of generators 5241179
.. >>>>> [ RES MEM : 17.149494 GB ] [ VIRT MEM : 39.262203 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9540.982792 s ] [ CPU TIME: 603308.013414 s ] <<<<< ..
* Number of selectors 5241179
* Number of comb teeth 100
* pt2_n_tasks_max 525
* Number of tasks 5630108
* Number of fragmented tasks 8676
* Number of threads for PT2 72
* Memory (Gb) 18.57655144978315
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -225.5667041167 0.266E-02 0.5772212655 0.0091081204 808.9500
4 -225.5668186774 0.180E-02 0.5802785641 0.0090887527 979.5971
5 -225.5667551006 0.130E-02 0.5778475185 0.0091060497 1043.6211
6 -225.5664580166 0.111E-02 0.5733240319 0.0090978190 1183.7640
7 -225.5662075242 0.885E-03 0.5719012430 0.0090518639 1202.2466
8 -225.5661565056 0.758E-03 0.5730505658 0.0090219658 1379.9765
9 -225.5662849715 0.707E-03 0.5738233114 0.0090427729 1414.8987
10 -225.5667261641 0.776E-03 0.5778067539 0.0090938004 1429.0664
11 -225.5664734956 0.747E-03 0.5762209819 0.0090524832 1455.6981
12 -225.5668075682 0.757E-03 0.5791904643 0.0090928216 1526.0714
13 -225.5665072015 0.760E-03 0.5770504966 0.0090489937 1572.6021
14 -225.5665434480 0.703E-03 0.5773152225 0.0090570571 1670.9131
15 -225.5665646635 0.650E-03 0.5770358534 0.0090681503 1715.7564
18 -225.5665816158 0.573E-03 0.5757040683 0.0090947532 1814.1501
19 -225.5663982557 0.573E-03 0.5744982881 0.0090660208 1855.9341
20 -225.5664416496 0.547E-03 0.5750374013 0.0090654440 1940.9297
21 -225.5663862106 0.523E-03 0.5738163913 0.0090695917 2007.8334
24 -225.5663637513 0.468E-03 0.5741568545 0.0090584621 2096.4453
27 -225.5661698443 0.424E-03 0.5716255841 0.0090455295 2190.3775
28 -225.5660783330 0.405E-03 0.5711620345 0.0090290799 2257.8791
29 -225.5660549028 0.392E-03 0.5708853010 0.0090266748 2345.3217
30 -225.5659697687 0.388E-03 0.5699372668 0.0090188105 2369.3020
31 -225.5659918908 0.376E-03 0.5705380901 0.0090156790 2416.3821
32 -225.5660414319 0.356E-03 0.5713723395 0.0090161556 2484.5859
34 -225.5659422102 0.337E-03 0.5703321040 0.0090054717 2492.1552
35 -225.5659916611 0.331E-03 0.5708764149 0.0090104089 2607.9581
36 -225.5661825697 0.382E-03 0.5730923814 0.0090252901 2630.0067
40 -225.5662695435 0.358E-03 0.5737968545 0.0090361051 2702.1821
42 -225.5662499793 0.342E-03 0.5734384379 0.0090359915 2782.6632
43 -225.5662753402 0.339E-03 0.5738394568 0.0090353600 2792.2710
44 -225.5662613149 0.331E-03 0.5736018205 0.0090346659 2820.2875
45 -225.5662405627 0.327E-03 0.5732640317 0.0090340676 2859.7451
47 -225.5661014075 0.328E-03 0.5720078820 0.0090174213 2899.5367
48 -225.5660875132 0.316E-03 0.5719016696 0.0090157115 2910.6558
49 -225.5660639251 0.310E-03 0.5715711429 0.0090146253 2934.0560
50 -225.5660764051 0.296E-03 0.5715401167 0.0090179395 2977.1830
51 -225.5660561004 0.291E-03 0.5713759768 0.0090150524 3020.5590
58 -225.5658426723 0.265E-03 0.5689092930 0.0089972177 3041.4420
60 -225.5657962912 0.258E-03 0.5683780873 0.0089933180 3068.0407
61 -225.5657705053 0.253E-03 0.5680635187 0.0089918457 3080.0291
62 -225.5657466571 0.250E-03 0.5677909884 0.0089898802 3110.1692
63 -225.5657824979 0.249E-03 0.5682046177 0.0089929572 3123.4432
65 -225.5658273541 0.249E-03 0.5686104674 0.0089977193 3135.0106
67 -225.5658795336 0.239E-03 0.5688756772 0.0090066369 3136.4322
68 -225.5658553238 0.237E-03 0.5685850293 0.0090047231 3162.8940
69 -225.5658687762 0.234E-03 0.5687185334 0.0090058517 3192.4383
71 -225.5658734662 0.228E-03 0.5687968448 0.0090055096 3201.3840
73 -225.5658514678 0.223E-03 0.5685976180 0.0090025454 3224.1122
74 -225.5658742357 0.220E-03 0.5685869529 0.0090084546 3227.3797
75 -225.5658933825 0.218E-03 0.5687788470 0.0090105718 3262.2510
78 -225.5659345548 0.209E-03 0.5691089488 0.0090158923 3353.0333
80 -225.5659692129 0.210E-03 0.5694224412 0.0090201339 3381.9021
82 -225.5659831021 0.205E-03 0.5695797729 0.0090214459 3385.9361
83 -225.5659908293 0.203E-03 0.5696667145 0.0090219738 3400.5861
84 -225.5659871574 0.201E-03 0.5695809673 0.0090222678 3405.0354
85 -225.5659982150 0.199E-03 0.5697879966 0.0090222157 3446.9261
86 -225.5660266513 0.199E-03 0.5700100390 0.0090257390 3465.4360
87 -225.5660120761 0.197E-03 0.5698144549 0.0090249392 3470.2543
89 -225.5660149393 0.193E-03 0.5698189977 0.0090252966 3523.2541
92 -225.5660017875 0.188E-03 0.5697243726 0.0090235228 3533.8721
93 -225.5660670083 0.183E-03 0.5701748372 0.0090334229 3556.7513
95 -225.5660786582 0.180E-03 0.5702772689 0.0090347417 3581.4066
96 -225.5660581451 0.179E-03 0.5700614558 0.0090327369 3583.7938
97 -225.5660489235 0.178E-03 0.5699191426 0.0090324675 3596.4592
98 -225.5660458566 0.176E-03 0.5698416735 0.0090326941 3616.8698
100 -225.5660214048 0.171E-03 0.5696710885 0.0090289810 3655.5535
103 -225.5660189008 0.167E-03 0.5696258925 0.0090290976 3670.7159
104 -225.5660235045 0.166E-03 0.5697164684 0.0090289725 3737.8217
111 -225.5660249528 0.158E-03 0.5697321570 0.0090286473 3802.8950
114 -225.5660410127 0.156E-03 0.5699169368 0.0090303429 3803.9245
115 -225.5659951741 0.155E-03 0.5694810472 0.0090254122 3811.8606
117 -225.5659783024 0.154E-03 0.5693167182 0.0090234102 3886.1115
120 -225.5659813131 0.151E-03 0.5693358260 0.0090239167 3898.9721
122 -225.5659996728 0.150E-03 0.5695444131 0.0090255727 3902.0232
123 -225.5659757721 0.149E-03 0.5693548738 0.0090223332 3953.9550
125 -225.5659811332 0.147E-03 0.5694329394 0.0090224512 4008.1127
128 -225.5659935553 0.147E-03 0.5695416677 0.0090241496 4045.0542
131 -225.5660221219 0.145E-03 0.5698669646 0.0090266646 4066.9400
134 -225.5660183132 0.142E-03 0.5697491011 0.0090276644 4093.9983
135 -225.5660190522 0.141E-03 0.5697716042 0.0090276019 4116.4543
136 -225.5660029969 0.141E-03 0.5696220204 0.0090258108 4132.7515
138 -225.5660088323 0.139E-03 0.5696454385 0.0090268465 4152.6314
139 -225.5660128633 0.138E-03 0.5696968987 0.0090270518 4155.1841
142 -225.5659979548 0.136E-03 0.5695641468 0.0090256401 4173.9149
143 -225.5660030916 0.135E-03 0.5696221147 0.0090262607 4178.3690
144 -225.5660014931 0.134E-03 0.5696047262 0.0090261115 4197.8499
146 -225.5660244341 0.133E-03 0.5698222655 0.0090285276 4230.3047
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 18.704620 GB ] [ VIRT MEM : 40.618130 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13799.435679 s ] [ CPU TIME: 897320.497182 s ] <<<<< ..
* Number of generators 5241179
.. >>>>> [ RES MEM : 18.704620 GB ] [ VIRT MEM : 40.618130 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13799.446812 s ] [ CPU TIME: 897320.508229 s ] <<<<< ..
* Number of selectors 5241179
* Number of comb teeth 100
* pt2_n_tasks_max 525
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.9040662870055062
Summary at N_det = 5242880
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.49535711
# PT2 -0.07066732 0.00013348
# rPT2 -0.07003501 0.00013228
#
# E+PT2 -225.56602443 0.00013348
# E+rPT2 -225.56539212 0.00013228
# ============ =============================
N_det = 5242880
N_states = 1
* State 1
< S^2 > = 3.217771034301276E-003
E = -225.495357113928
Variance = 0.569822265520594
PT norm = 9.501856436476459E-002
PT2 = -7.066732013358742E-002
rPT2 = -7.003500714047846E-002
E+PT2 = -225.566024434061 +/- 1.334761706712945E-004
E+rPT2 = -225.565392121068 +/- 1.322818602485087E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -853.038274933701
Vee = 238.797703357434
Vecp = 0.000000000000000E+000
T = 225.240864741276
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0711 -225.58408214
-0.0715 -225.61939986
-0.0734 -225.61684001
-0.0765 -225.61884168
-0.0820 -225.61888383
-0.0908 -225.61888604
-0.1041 -225.61595626
=========== ===================
* Number of unique beta determinants 1136019
* Number of unique alpha determinants 1132649
.. >>>>> [ RES MEM : 19.029942 GB ] [ VIRT MEM : 41.913059 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14788.982677 s ] [ CPU TIME: 964626.221712 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 10485760
* Number of threads for diagonalization 72
* Memory(Gb) 17.26235102117062
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -225.4953571150 0.003218 0.181E-03
2 -225.4969149888 0.003651 0.977E-05
3 -225.4969513833 0.003701 0.235E-05
4 -225.4969544364 0.003710 0.140E-06
5 -225.4969548873 0.003711 0.110E-07
6 -225.4969549546 0.003711 0.276E-08
7 -225.4969549698 0.003711 0.679E-09
8 -225.4969549734 0.003711 0.140E-09
9 -225.4969549741 0.003711 0.297E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 29.577923 GB ] [ VIRT MEM : 54.811066 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23469.201773 s ] [ CPU TIME: 1557646.516805 s ] <<<<< ..
.. >>>>> [ RES MEM : 19.890537 GB ] [ VIRT MEM : 42.777847 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23470.152065 s ] [ CPU TIME: 1557653.634633 s ] <<<<< ..
* Energy of state 1 -225.4969549741445
* S^2 of state 1 0.3711295129972190E-02
* Saved determinants 10485760
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 18.488899 GB ] [ VIRT MEM : 39.573246 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23611.057971 s ] [ CPU TIME: 1559451.178684 s ] <<<<< ..
* Number of generators 10481761
.. >>>>> [ RES MEM : 18.488899 GB ] [ VIRT MEM : 39.573246 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23611.081864 s ] [ CPU TIME: 1559452.894258 s ] <<<<< ..
* Number of selectors 10481761
* Number of comb teeth 100
* pt2_n_tasks_max 638
* PT2 Energy denominator -225.4969549741445
.. >>>>> [ RES MEM : 20.053596 GB ] [ VIRT MEM : 40.904629 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23621.658425 s ] [ CPU TIME: 1559851.577873 s ] <<<<< ..
* Number of generators 10481761
.. >>>>> [ RES MEM : 20.053844 GB ] [ VIRT MEM : 40.904629 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23621.681449 s ] [ CPU TIME: 1559851.600786 s ] <<<<< ..
* Number of selectors 10481761
* Number of comb teeth 100
* pt2_n_tasks_max 638
* Number of tasks 10945506
* Number of fragmented tasks 8774
* Number of threads for PT2 72
* Memory (Gb) 19.11326209630817
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -225.5668577410 0.983E-03 0.5649356512 0.0089045813 1338.9052
4 -225.5669320784 0.683E-03 0.5647895827 0.0089311962 1697.6600
5 -225.5670620876 0.473E-03 0.5648990302 0.0089631705 1811.6008
6 -225.5670235231 0.328E-03 0.5630248220 0.0089801801 1998.0923
7 -225.5668158948 0.323E-03 0.5625523694 0.0089402811 2245.7170
8 -225.5665139302 0.335E-03 0.5620173216 0.0088720916 2466.2919
9 -225.5664528211 0.277E-03 0.5619804890 0.0088583939 2640.4591
10 -225.5664672265 0.229E-03 0.5623625337 0.0088592183 2674.7469
12 -225.5664413064 0.284E-03 0.5617541174 0.0088589181 2881.2273
14 -225.5664733066 0.252E-03 0.5621311015 0.0088615722 3073.3229
17 -225.5668571825 0.357E-03 0.5657671641 0.0089088311 3151.5818
18 -225.5668215816 0.338E-03 0.5654390382 0.0089039861 3202.1049
19 -225.5666995239 0.343E-03 0.5647247386 0.0088841389 3344.8713
20 -225.5665259250 0.361E-03 0.5626567171 0.0088704530 3547.1647
23 -225.5664586124 0.325E-03 0.5618508586 0.0088631538 3561.0776
24 -225.5664808616 0.312E-03 0.5621610556 0.0088636729 3717.5000
26 -225.5663786979 0.290E-03 0.5615260133 0.0088468716 3813.1661
27 -225.5664028343 0.280E-03 0.5616493437 0.0088520556 3971.2445
28 -225.5664618863 0.276E-03 0.5619112692 0.0088632712 4099.6589
29 -225.5665390115 0.285E-03 0.5627371124 0.0088698530 4126.5839
30 -225.5666043485 0.283E-03 0.5634443397 0.0088765200 4264.6399
31 -225.5665277377 0.296E-03 0.5625585161 0.0088705764 4341.9979
32 -225.5666708260 0.321E-03 0.5641612753 0.0088824168 4504.7392
34 -225.5666779584 0.306E-03 0.5641283123 0.0088855623 4568.1581
37 -225.5666794122 0.286E-03 0.5640349184 0.0088870677 4754.2279
38 -225.5666696551 0.274E-03 0.5637545237 0.0088889031 4768.0879
39 -225.5666948978 0.268E-03 0.5640699584 0.0088903888 4778.7379
41 -225.5667227444 0.258E-03 0.5640155329 0.0088981266 4868.0629
42 -225.5667345808 0.252E-03 0.5639145489 0.0089022046 4903.5070
43 -225.5667917137 0.253E-03 0.5644692914 0.0089079998 4971.6300
45 -225.5668265491 0.247E-03 0.5648216202 0.0089120148 5062.1591
46 -225.5668276052 0.242E-03 0.5648765292 0.0089121420 5136.0430
47 -225.5668656506 0.235E-03 0.5653975202 0.0089136451 5282.7489
49 -225.5668114916 0.228E-03 0.5646161135 0.0089112610 5306.5310
51 -225.5669941999 0.243E-03 0.5662794906 0.0089325625 5369.9387
52 -225.5669228436 0.241E-03 0.5656819480 0.0089235718 5408.5456
53 -225.5669281884 0.236E-03 0.5656327048 0.0089255726 5426.6603
55 -225.5669267864 0.221E-03 0.5656473875 0.0089254863 5507.4160
56 -225.5669170735 0.217E-03 0.5654982991 0.0089255638 5617.9090
67 -225.5669376484 0.197E-03 0.5661528027 0.0089201771 5628.4719
68 -225.5669222973 0.195E-03 0.5659564853 0.0089193331 5652.8189
69 -225.5669053852 0.193E-03 0.5657810991 0.0089174977 5709.0606
71 -225.5669000600 0.187E-03 0.5656583146 0.0089175339 5727.1078
72 -225.5668705371 0.187E-03 0.5653767021 0.0089141678 5737.1484
73 -225.5668834076 0.185E-03 0.5655068813 0.0089152422 5759.3634
74 -225.5668738819 0.173E-03 0.5652853280 0.0089160167 5816.4899
75 -225.5668719072 0.170E-03 0.5651951734 0.0089166641 5824.4229
76 -225.5668589161 0.169E-03 0.5650375555 0.0089157244 5857.1919
77 -225.5668954581 0.170E-03 0.5653310768 0.0089202437 5883.2600
78 -225.5668973773 0.171E-03 0.5653712900 0.0089199786 5936.7999
80 -225.5668644370 0.169E-03 0.5649509258 0.0089177930 5989.0370
82 -225.5668242051 0.169E-03 0.5645234348 0.0089141018 6030.2610
83 -225.5668082068 0.168E-03 0.5643582138 0.0089124894 6045.1941
84 -225.5667605589 0.167E-03 0.5639669316 0.0089062853 6077.9680
85 -225.5667736618 0.166E-03 0.5640850070 0.0089077552 6096.8209
86 -225.5667706726 0.164E-03 0.5639755005 0.0089084214 6105.2279
87 -225.5667597790 0.163E-03 0.5638930140 0.0089069909 6141.2259
89 -225.5667792661 0.160E-03 0.5640167981 0.0089100193 6148.8030
90 -225.5667658880 0.158E-03 0.5638727878 0.0089088335 6178.8009
91 -225.5667522911 0.156E-03 0.5637732331 0.0089069844 6268.9329
92 -225.5667697502 0.155E-03 0.5639361611 0.0089089502 6309.0249
96 -225.5667506357 0.153E-03 0.5637080546 0.0089071261 6351.7279
97 -225.5667699241 0.151E-03 0.5638673964 0.0089094317 6382.8437
100 -225.5667650669 0.146E-03 0.5637613235 0.0089096100 6421.8150
101 -225.5667672719 0.145E-03 0.5637414634 0.0089103525 6460.4942
104 -225.5667607897 0.141E-03 0.5637357252 0.0089087882 6506.9899
105 -225.5667722103 0.140E-03 0.5638515729 0.0089101106 6547.7043
109 -225.5668514538 0.144E-03 0.5648000340 0.0089164632 6596.9959
110 -225.5668653413 0.143E-03 0.5649130126 0.0089183020 6628.0255
111 -225.5668477707 0.143E-03 0.5647175283 0.0089167465 6643.9079
113 -225.5668579649 0.141E-03 0.5646482951 0.0089199829 6761.0382
118 -225.5669080464 0.140E-03 0.5652394787 0.0089239899 6786.5390
119 -225.5669224248 0.140E-03 0.5653842033 0.0089253365 6795.1857
120 -225.5669448660 0.140E-03 0.5656916369 0.0089263651 6826.2046
122 -225.5669440628 0.138E-03 0.5656399739 0.0089267518 6838.2870
123 -225.5669317787 0.137E-03 0.5655038167 0.0089256359 6891.5756
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 23.526054 GB ] [ VIRT MEM : 55.659428 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30559.578515 s ] [ CPU TIME: 2053199.118734 s ] <<<<< ..
* Number of generators 10481761
.. >>>>> [ RES MEM : 23.526054 GB ] [ VIRT MEM : 55.659428 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30559.601161 s ] [ CPU TIME: 2053199.140760 s ] <<<<< ..
* Number of selectors 10481761
* Number of comb teeth 100
* pt2_n_tasks_max 638
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.9051136560597642
Summary at N_det = 10485760
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.49695497
# PT2 -0.06997680 0.00013723
# rPT2 -0.06935774 0.00013602
#
# E+PT2 -225.56693178 0.00013723
# E+rPT2 -225.56631272 0.00013602
# ============ =============================
N_det = 10485760
N_states = 1
* State 1
< S^2 > = 3.711295129972190E-003
E = -225.496954974145
Variance = 0.565503816661294
PT norm = 9.447558345238560E-002
PT2 = -6.997680456114098E-002
rPT2 = -6.935774260596728E-002
E+PT2 = -225.566931778706 +/- 1.372307085436587E-004
E+rPT2 = -225.566312716750 +/- 1.360166732461955E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -853.039223511196
Vee = 238.793747199803
Vecp = 0.000000000000000E+000
T = 225.244171616184
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0700 -225.66058967
-0.0711 -225.61089812
-0.0715 -225.62709811
-0.0734 -225.62109728
-0.0765 -225.62044243
-0.0820 -225.61960948
-0.0908 -225.61926069
=========== ===================
* Number of unique beta determinants 1956077
* Number of unique alpha determinants 1940584
.. >>>>> [ RES MEM : 23.267601 GB ] [ VIRT MEM : 45.667126 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34409.302255 s ] [ CPU TIME: 2315919.362182 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 20971303
* Number of threads for diagonalization 72
* Memory(Gb) 33.59089184552431
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -225.4969548830 0.003711 0.251E-03
2 -225.4991307244 0.004300 0.169E-04
3 -225.4991861875 0.004374 0.407E-05
4 -225.4991914989 0.004389 0.194E-06
5 -225.4991922045 0.004391 0.168E-07
6 -225.4991923035 0.004391 0.405E-08
7 -225.4991923260 0.004392 0.101E-08
8 -225.4991923315 0.004392 0.223E-09
9 -225.4991923327 0.004392 0.488E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 42.646427 GB ] [ VIRT MEM : 69.729641 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 68597.300138 s ] [ CPU TIME: 4654332.535609 s ] <<<<< ..
.. >>>>> [ RES MEM : 23.115459 GB ] [ VIRT MEM : 45.510872 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 68599.161340 s ] [ CPU TIME: 4654338.939757 s ] <<<<< ..
* Energy of state 1 -225.4991923327299
* S^2 of state 1 0.4391752999371488E-02
* Saved determinants 20971303
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 22.181339 GB ] [ VIRT MEM : 41.526623 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 68877.225328 s ] [ CPU TIME: 4657986.640131 s ] <<<<< ..
* Number of generators 20961253
.. >>>>> [ RES MEM : 22.181339 GB ] [ VIRT MEM : 41.526623 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 68877.272677 s ] [ CPU TIME: 4657990.041221 s ] <<<<< ..
* Number of selectors 20961253
* Number of comb teeth 100
* pt2_n_tasks_max 638
* PT2 Energy denominator -225.4991923327299
.. >>>>> [ RES MEM : 25.466431 GB ] [ VIRT MEM : 44.342388 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 68897.369033 s ] [ CPU TIME: 4658858.994273 s ] <<<<< ..
* Number of generators 20961253
.. >>>>> [ RES MEM : 25.466431 GB ] [ VIRT MEM : 44.342388 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 68897.414610 s ] [ CPU TIME: 4658859.039682 s ] <<<<< ..
* Number of selectors 20961253
* Number of comb teeth 100
* pt2_n_tasks_max 638
* Number of tasks 21426857
* Number of fragmented tasks 8877
* Number of threads for PT2 72
* Memory (Gb) 20.17831054817885
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -225.5664938419 0.230E-02 0.5405104543 0.0086454362 2259.7213
4 -225.5679149002 0.213E-02 0.5525751058 0.0088142686 2756.1133
5 -225.5673846509 0.173E-02 0.5484393620 0.0087476286 3014.3413
6 -225.5671858972 0.135E-02 0.5477904356 0.0087067205 3314.3323
7 -225.5674933115 0.113E-02 0.5520233517 0.0087156519 3669.3630
8 -225.5676205577 0.979E-03 0.5527605192 0.0087382521 4000.4072
9 -225.5677332397 0.861E-03 0.5543123178 0.0087382081 4372.7192
11 -225.5679486443 0.666E-03 0.5569012210 0.0087520183 4557.2243
12 -225.5677375129 0.600E-03 0.5553953535 0.0087207695 4817.2741
14 -225.5679284284 0.524E-03 0.5577485906 0.0087371741 5030.8690
15 -225.5680589037 0.488E-03 0.5581313326 0.0087659662 5297.7363
18 -225.5681091437 0.408E-03 0.5585175172 0.0087722105 5480.1045
19 -225.5679996605 0.401E-03 0.5573625807 0.0087605952 5753.6854
20 -225.5679152101 0.390E-03 0.5562567107 0.0087551626 6024.9024
21 -225.5677532294 0.405E-03 0.5546003809 0.0087399481 6117.7283
23 -225.5676606234 0.359E-03 0.5537579118 0.0087293817 6319.9325
24 -225.5676324364 0.345E-03 0.5534302156 0.0087268335 6337.7053
26 -225.5675483841 0.342E-03 0.5530063494 0.0087125881 6363.2492
27 -225.5674966542 0.333E-03 0.5524372117 0.0087082942 6711.6863
28 -225.5676122125 0.334E-03 0.5529006442 0.0087310787 6956.1483
29 -225.5676137284 0.322E-03 0.5527763775 0.0087336659 6980.4383
30 -225.5677084700 0.326E-03 0.5538173386 0.0087419445 7211.8693
32 -225.5677162691 0.309E-03 0.5537987322 0.0087435428 7533.8393
34 -225.5677560275 0.295E-03 0.5541284147 0.0087495224 7677.5131
35 -225.5677480485 0.286E-03 0.5540791541 0.0087477995 7719.1482
36 -225.5678215229 0.284E-03 0.5546833841 0.0087566706 7920.5892
37 -225.5678813540 0.283E-03 0.5551952326 0.0087637126 7941.5033
38 -225.5678843684 0.273E-03 0.5550608391 0.0087669453 7963.6883
39 -225.5678783641 0.266E-03 0.5549108194 0.0087673638 8127.5713
41 -225.5678669783 0.250E-03 0.5548695927 0.0087646487 8132.3810
42 -225.5678705264 0.244E-03 0.5549640861 0.0087639949 8290.7853
43 -225.5679099876 0.239E-03 0.5553116577 0.0087683115 8362.7216
44 -225.5678954032 0.234E-03 0.5551335969 0.0087671177 8597.1583
46 -225.5678816845 0.229E-03 0.5549249576 0.0087674332 8680.7613
47 -225.5678611374 0.225E-03 0.5549375650 0.0087616911 8684.7053
48 -225.5678883954 0.222E-03 0.5551087318 0.0087657640 8774.6543
49 -225.5678494771 0.212E-03 0.5548752199 0.0087589897 8832.7017
50 -225.5679077273 0.216E-03 0.5552626616 0.0087673162 8839.7833
51 -225.5678960740 0.208E-03 0.5553134706 0.0087633386 8940.9023
52 -225.5678946837 0.204E-03 0.5553271447 0.0087631024 9080.4673
53 -225.5678746429 0.201E-03 0.5551339420 0.0087612742 9149.5480
58 -225.5678094160 0.194E-03 0.5545157026 0.0087541435 9251.8741
60 -225.5678273890 0.187E-03 0.5545293326 0.0087586226 9303.5034
61 -225.5678632257 0.188E-03 0.5549241058 0.0087620356 9356.0084
62 -225.5678603292 0.185E-03 0.5548966762 0.0087617779 9377.7723
63 -225.5678378764 0.183E-03 0.5546607251 0.0087592473 9483.3286
64 -225.5678125932 0.182E-03 0.5544046769 0.0087563699 9498.6728
67 -225.5677474192 0.177E-03 0.5538030115 0.0087489466 9528.1913
68 -225.5677345925 0.175E-03 0.5536386844 0.0087481333 9580.7393
69 -225.5677503105 0.173E-03 0.5538477152 0.0087487738 9645.9175
70 -225.5677967946 0.177E-03 0.5542852611 0.0087539407 9689.6673
71 -225.5678849830 0.191E-03 0.5553849285 0.0087599468 9725.2429
72 -225.5678996042 0.189E-03 0.5555762950 0.0087607556 9748.4214
73 -225.5678748163 0.188E-03 0.5552737372 0.0087588758 9787.9803
74 -225.5678395924 0.189E-03 0.5549045245 0.0087554235 9862.3984
75 -225.5678444528 0.186E-03 0.5548444318 0.0087572551 9876.4892
76 -225.5678264781 0.185E-03 0.5546190679 0.0087561457 9942.4024
77 -225.5678243012 0.184E-03 0.5545803487 0.0087561809 9991.0796
78 -225.5678295994 0.182E-03 0.5545812286 0.0087572842 10068.0753
80 -225.5678258124 0.178E-03 0.5545171903 0.0087572977 10168.3293
82 -225.5677789103 0.177E-03 0.5540460577 0.0087527932 10241.1226
84 -225.5677507862 0.169E-03 0.5537869437 0.0087497314 10254.2873
85 -225.5677489958 0.167E-03 0.5537481618 0.0087497007 10321.4333
86 -225.5677774443 0.167E-03 0.5540421708 0.0087524566 10345.0085
87 -225.5677795348 0.165E-03 0.5540310283 0.0087529801 10464.8143
89 -225.5677795378 0.162E-03 0.5540180345 0.0087530363 10479.7843
90 -225.5677911534 0.160E-03 0.5541739867 0.0087540776 10503.5003
91 -225.5677671997 0.159E-03 0.5539884802 0.0087509436 10601.8483
92 -225.5677857756 0.158E-03 0.5542277869 0.0087521501 10618.6867
93 -225.5677576021 0.159E-03 0.5539558644 0.0087491978 10671.6643
95 -225.5677110413 0.161E-03 0.5534630843 0.0087448743 10706.6334
96 -225.5677069638 0.159E-03 0.5534439992 0.0087442884 10747.7983
97 -225.5676938462 0.158E-03 0.5533333917 0.0087426492 10827.6423
100 -225.5677253712 0.157E-03 0.5537006119 0.0087444778 10872.2964
101 -225.5677467177 0.157E-03 0.5539422533 0.0087462703 10887.8033
103 -225.5677458832 0.154E-03 0.5538924417 0.0087466001 10970.5273
104 -225.5677319661 0.153E-03 0.5537371661 0.0087453781 11101.6093
105 -225.5677277194 0.152E-03 0.5536548316 0.0087453095 11146.8169
107 -225.5676868484 0.151E-03 0.5532306135 0.0087414642 11152.9754
109 -225.5676715671 0.149E-03 0.5530874328 0.0087397394 11177.7254
110 -225.5676617003 0.148E-03 0.5529742061 0.0087391709 11226.2733
111 -225.5676796390 0.147E-03 0.5531807435 0.0087406231 11276.4423
113 -225.5677001396 0.146E-03 0.5534353416 0.0087421051 11328.2894
114 -225.5676827243 0.144E-03 0.5533463363 0.0087389350 11413.2701
115 -225.5676725537 0.143E-03 0.5532464513 0.0087377018 11459.1503
118 -225.5676833801 0.140E-03 0.5532295492 0.0087401921 11503.6603
119 -225.5676647477 0.140E-03 0.5530308782 0.0087384739 11508.6793
120 -225.5676445268 0.140E-03 0.5528225538 0.0087364426 11569.0656
122 -225.5676223573 0.137E-03 0.5526587209 0.0087336343 11599.6209
123 -225.5676258586 0.136E-03 0.5527105901 0.0087336858 11696.8632
124 -225.5676108874 0.136E-03 0.5525693860 0.0087319785 11755.1293
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 28.079678 GB ] [ VIRT MEM : 46.722111 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 80737.098459 s ] [ CPU TIME: 5498968.416207 s ] <<<<< ..
* Number of generators 20961253
.. >>>>> [ RES MEM : 28.079678 GB ] [ VIRT MEM : 46.722111 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 80737.141983 s ] [ CPU TIME: 5498968.459566 s ] <<<<< ..
* Number of selectors 20961253
* Number of comb teeth 100
* pt2_n_tasks_max 638
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.9072983087637686
Summary at N_det = 20971303
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.49919233
# PT2 -0.06841855 0.00013597
# rPT2 -0.06782630 0.00013480
#
# E+PT2 -225.56761089 0.00013597
# E+rPT2 -225.56701863 0.00013480
# ============ =============================
N_det = 20971303
N_states = 1
* State 1
< S^2 > = 4.391752999371488E-003
E = -225.499192332730
Variance = 0.552569385965447
PT norm = 9.344505585054595E-002
PT2 = -6.841855468331348E-002
rPT2 = -6.782629691939428E-002
E+PT2 = -225.567610887413 +/- 1.359728990965564E-004
E+rPT2 = -225.567018629649 +/- 1.347958645107589E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -853.038836102067
Vee = 238.787377678439
Vecp = 0.000000000000000E+000
T = 225.247916369834
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0694 -225.59828285
-0.0700 -225.61386714
-0.0711 -225.60877384
-0.0715 -225.61751554
-0.0734 -225.61748224
-0.0765 -225.61873390
-0.0820 -225.61890874
=========== ===================
* Number of unique beta determinants 3177558
* Number of unique alpha determinants 3128692
.. >>>>> [ RES MEM : 31.759640 GB ] [ VIRT MEM : 52.390308 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 96574.117478 s ] [ CPU TIME: 6574191.745308 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 41915805
* Number of threads for diagonalization 72
* Memory(Gb) 64.97600493952632
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -225.4991424601 0.004410 0.418E-03
2 -225.5027570130 0.005251 0.402E-04
3 -225.5028641801 0.005384 0.814E-05
4 -225.5028765130 0.005419 0.430E-06
5 -225.5028781115 0.005423 0.476E-07
6 -225.5028783721 0.005424 0.108E-07
7 -225.5028784340 0.005424 0.255E-08
8 -225.5028784486 0.005424 0.635E-09
9 -225.5028784520 0.005424 0.149E-09
10 -225.5028784527 0.005424 0.354E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 72.337700 GB ] [ VIRT MEM : 100.430283 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 254153.225907 s ] [ CPU TIME: ************** s ] <<<<< ..
.. >>>>> [ RES MEM : 31.426991 GB ] [ VIRT MEM : 52.022549 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 254157.174948 s ] [ CPU TIME: ************** s ] <<<<< ..
* Energy of state 1 -225.5028784527394
* S^2 of state 1 0.5424137717240733E-02
* Saved determinants 41915805
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 29.314182 GB ] [ VIRT MEM : 45.328640 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 254700.473775 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41895237
.. >>>>> [ RES MEM : 29.314182 GB ] [ VIRT MEM : 45.328640 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 254700.567408 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41895237
* Number of comb teeth 100
* pt2_n_tasks_max 638
* PT2 Energy denominator -225.5028784527394
.. >>>>> [ RES MEM : 35.715618 GB ] [ VIRT MEM : 50.797230 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 254737.951420 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41895237
.. >>>>> [ RES MEM : 35.715618 GB ] [ VIRT MEM : 50.797230 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 254738.041943 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41895237
* Number of comb teeth 100
* pt2_n_tasks_max 638
* Number of tasks 42365569
* Number of fragmented tasks 9074
* Number of threads for PT2 72
* Memory (Gb) 22.30574971806258
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -225.5674696679 0.475E-03 0.5206914663 0.0082458998 3683.6953
4 -225.5681808332 0.831E-03 0.5285427349 0.0083056283 4412.1344
5 -225.5687110580 0.844E-03 0.5336311899 0.0083683565 4957.5106
6 -225.5689681197 0.772E-03 0.5361409353 0.0083948872 5635.4659
7 -225.5691600207 0.714E-03 0.5383202600 0.0084117494 6172.1615
8 -225.5693139549 0.635E-03 0.5413425714 0.0084135732 6831.7122
9 -225.5696892705 0.683E-03 0.5445152787 0.0084616365 7464.5246
10 -225.5698160858 0.591E-03 0.5442859485 0.0084946257 7778.3589
12 -225.5698212576 0.462E-03 0.5437657801 0.0085018405 8107.5973
13 -225.5698339885 0.424E-03 0.5435224953 0.0085073500 8232.8906
14 -225.5697344668 0.405E-03 0.5426431526 0.0084935071 8658.5162
15 -225.5696530118 0.382E-03 0.5414277493 0.0084899994 9047.4607
17 -225.5697012838 0.451E-03 0.5424854694 0.0084897048 9062.8221
18 -225.5698351125 0.446E-03 0.5438158123 0.0085054554 9356.3920
19 -225.5697170776 0.453E-03 0.5426753965 0.0084928763 9762.0237
20 -225.5696358725 0.430E-03 0.5418924272 0.0084852744 10160.6458
21 -225.5697023652 0.415E-03 0.5425908845 0.0084930508 10445.8849
22 -225.5696950409 0.395E-03 0.5422730064 0.0084947569 10469.4667
23 -225.5698055687 0.382E-03 0.5433017985 0.0085069499 10509.3625
24 -225.5698464470 0.368E-03 0.5438732927 0.0085092645 10710.3495
25 -225.5697831399 0.358E-03 0.5430313632 0.0085057231 10842.5837
26 -225.5697360860 0.345E-03 0.5426715403 0.0085004374 11006.4106
27 -225.5696868483 0.335E-03 0.5423336902 0.0084929075 11377.4212
28 -225.5696000401 0.335E-03 0.5412250478 0.0084874100 11792.1267
29 -225.5695623064 0.321E-03 0.5402059105 0.0084922542 12089.2527
30 -225.5694765845 0.322E-03 0.5393533039 0.0084840977 12450.3274
31 -225.5695186017 0.289E-03 0.5400768070 0.0084838691 12537.1220
32 -225.5695219671 0.280E-03 0.5400813310 0.0084843246 12917.4962
33 -225.5694468972 0.282E-03 0.5391845821 0.0084789964 13221.3270
34 -225.5694285796 0.269E-03 0.5390036289 0.0084774600 13355.8584
35 -225.5693240862 0.281E-03 0.5380655504 0.0084647883 13534.1726
36 -225.5692696412 0.274E-03 0.5376035052 0.0084588275 13576.8174
37 -225.5692346375 0.269E-03 0.5372773073 0.0084552714 14026.1232
39 -225.5692805425 0.252E-03 0.5377369838 0.0084587544 14198.4852
41 -225.5693868072 0.251E-03 0.5388312795 0.0084677455 14313.7357
42 -225.5694328218 0.249E-03 0.5393400776 0.0084720580 14559.7534
43 -225.5694247389 0.243E-03 0.5393806303 0.0084692204 14846.7543
44 -225.5695220469 0.250E-03 0.5404936784 0.0084774337 15137.7454
46 -225.5694792737 0.246E-03 0.5401818192 0.0084714448 15308.5445
47 -225.5695216986 0.245E-03 0.5407504016 0.0084741505 15309.9003
48 -225.5694823999 0.243E-03 0.5404321062 0.0084696042 15406.7157
49 -225.5695612788 0.237E-03 0.5412206366 0.0084778743 15558.9364
50 -225.5695687400 0.232E-03 0.5412628814 0.0084790641 15724.7624
51 -225.5695772248 0.228E-03 0.5413873242 0.0084790250 15814.7066
52 -225.5696021810 0.219E-03 0.5416981815 0.0084806982 15971.9035
53 -225.5695914921 0.215E-03 0.5416314825 0.0084789243 16297.8220
56 -225.5695467774 0.209E-03 0.5410806109 0.0084751254 16306.5539
58 -225.5695208834 0.197E-03 0.5409528639 0.0084705375 16460.1254
59 -225.5695003439 0.195E-03 0.5407447272 0.0084684046 16486.8504
60 -225.5696133804 0.223E-03 0.5419764769 0.0084793453 16554.5313
61 -225.5695378927 0.217E-03 0.5414204520 0.0084687768 16632.0906
62 -225.5695010104 0.216E-03 0.5409612240 0.0084659406 16695.1845
63 -225.5695515825 0.219E-03 0.5415229603 0.0084705943 16870.7173
65 -225.5695791429 0.213E-03 0.5418447121 0.0084725327 16906.8910
67 -225.5696067656 0.209E-03 0.5419743511 0.0084770380 16970.6298
68 -225.5695847802 0.207E-03 0.5416814623 0.0084759839 17051.2114
69 -225.5695937653 0.204E-03 0.5417838103 0.0084768767 17240.3529
71 -225.5696198813 0.208E-03 0.5420413744 0.0084798087 17303.5660
72 -225.5695984964 0.207E-03 0.5418098422 0.0084776188 17323.0024
73 -225.5695782618 0.205E-03 0.5415597879 0.0084761995 17367.1738
74 -225.5695734554 0.204E-03 0.5415738510 0.0084748745 17522.8783
75 -225.5695553927 0.202E-03 0.5414190510 0.0084727645 17630.8275
76 -225.5695748010 0.200E-03 0.5416232622 0.0084749113 17645.6878
77 -225.5695520051 0.199E-03 0.5413415825 0.0084731018 17790.9705
78 -225.5695732596 0.197E-03 0.5415414736 0.0084753701 17888.8180
80 -225.5695648629 0.193E-03 0.5413870032 0.0084755217 18056.9964
81 -225.5695722234 0.190E-03 0.5414962570 0.0084759657 18089.0829
82 -225.5695525732 0.189E-03 0.5412480700 0.0084745137 18209.2177
84 -225.5695528168 0.186E-03 0.5411659176 0.0084756692 18350.0320
86 -225.5695511230 0.184E-03 0.5412258830 0.0084750396 18499.4161
87 -225.5695825905 0.184E-03 0.5415136185 0.0084784987 18588.9549
89 -225.5695510724 0.181E-03 0.5411355551 0.0084759619 18715.9979
91 -225.5695553060 0.177E-03 0.5412903201 0.0084750715 18820.0750
92 -225.5695416884 0.176E-03 0.5411385791 0.0084738070 18912.7020
93 -225.5695853904 0.176E-03 0.5417268650 0.0084760265 18966.1453
95 -225.5695534955 0.173E-03 0.5413381541 0.0084735684 19023.8606
96 -225.5695498279 0.172E-03 0.5412680016 0.0084735608 19123.0593
97 -225.5695433825 0.170E-03 0.5411539353 0.0084735245 19239.2884
98 -225.5695416997 0.168E-03 0.5411279282 0.0084735114 19300.6336
100 -225.5695118648 0.166E-03 0.5408385002 0.0084704063 19346.7844
101 -225.5695160226 0.165E-03 0.5408594549 0.0084711269 19399.5945
103 -225.5695315565 0.161E-03 0.5410507160 0.0084725874 19519.2524
104 -225.5695326004 0.159E-03 0.5410463695 0.0084728604 19688.4063
105 -225.5695207592 0.158E-03 0.5408600351 0.0084723459 19758.1336
107 -225.5695123559 0.160E-03 0.5406838840 0.0084728959 19838.0013
109 -225.5694928474 0.158E-03 0.5405247287 0.0084705262 19885.0244
110 -225.5694852611 0.157E-03 0.5404724955 0.0084694701 19967.9382
111 -225.5694712469 0.156E-03 0.5403153904 0.0084682453 20029.6143
112 -225.5695000966 0.157E-03 0.5406402956 0.0084708595 20048.3914
113 -225.5695128567 0.157E-03 0.5407798163 0.0084718793 20168.7054
114 -225.5695064082 0.155E-03 0.5407038803 0.0084712524 20247.9134
115 -225.5695292827 0.156E-03 0.5409572831 0.0084732877 20301.4666
116 -225.5694968790 0.157E-03 0.5405715725 0.0084708522 20336.2993
117 -225.5694755360 0.157E-03 0.5403251163 0.0084691305 20349.7074
118 -225.5694916351 0.156E-03 0.5404984214 0.0084705646 20413.5111
120 -225.5694721778 0.155E-03 0.5402848433 0.0084688400 20529.2903
121 -225.5694614824 0.154E-03 0.5401692800 0.0084678695 20559.2474
122 -225.5694473275 0.154E-03 0.5400207937 0.0084665847 20623.8784
123 -225.5694442904 0.153E-03 0.5399819718 0.0084663939 20783.0058
124 -225.5694653771 0.151E-03 0.5402825412 0.0084672845 20866.9164
125 -225.5694623759 0.150E-03 0.5402651658 0.0084668715 20970.3223
126 -225.5694773157 0.149E-03 0.5404013561 0.0084686636 21091.4632
127 -225.5694905349 0.149E-03 0.5405571245 0.0084697297 21173.4844
128 -225.5694796891 0.148E-03 0.5404363713 0.0084686651 21246.7405
129 -225.5694883800 0.147E-03 0.5405378559 0.0084694530 21261.1223
131 -225.5694749546 0.145E-03 0.5403577955 0.0084686284 21351.2294
132 -225.5694902075 0.144E-03 0.5405419371 0.0084698401 21400.6545
134 -225.5694939428 0.142E-03 0.5405806872 0.0084701895 21499.1494
135 -225.5694885291 0.141E-03 0.5405571048 0.0084692729 21516.4284
136 -225.5694870105 0.140E-03 0.5405247494 0.0084693783 21635.9478
137 -225.5694635980 0.141E-03 0.5402953236 0.0084668245 21738.5794
138 -225.5694909775 0.143E-03 0.5405976755 0.0084695474 21845.0393
139 -225.5694875306 0.141E-03 0.5405372551 0.0084693510 21884.0044
141 -225.5695067007 0.141E-03 0.5407576546 0.0084709439 21916.3037
142 -225.5695246568 0.141E-03 0.5409643224 0.0084724647 21982.9832
143 -225.5695116877 0.141E-03 0.5408447074 0.0084710444 22120.0983
144 -225.5695137073 0.140E-03 0.5408477114 0.0084715906 22399.5701
149 -225.5694694414 0.138E-03 0.5403960191 0.0084675229 22484.4225
150 -225.5694618729 0.138E-03 0.5403149939 0.0084668232 22521.0084
151 -225.5694707634 0.137E-03 0.5403955286 0.0084678358 22570.5363
152 -225.5694640900 0.136E-03 0.5403405516 0.0084668963 22718.0296
153 -225.5694582094 0.136E-03 0.5403018737 0.0084661205 22784.0164
154 -225.5694732975 0.136E-03 0.5404815080 0.0084673819 22884.5214
155 -225.5694639305 0.135E-03 0.5403928157 0.0084663768 22999.5348
156 -225.5694682662 0.136E-03 0.5404467797 0.0084665208 23010.5694
157 -225.5694551173 0.135E-03 0.5403079919 0.0084652143 23120.7523
158 -225.5694451535 0.135E-03 0.5401904843 0.0084643860 23128.9254
159 -225.5694489732 0.134E-03 0.5402217560 0.0084647880 23212.2163
160 -225.5694387052 0.134E-03 0.5401076140 0.0084638504 23277.3742
161 -225.5694293036 0.133E-03 0.5400054868 0.0084629737 23328.5604
162 -225.5694151966 0.133E-03 0.5398685622 0.0084615300 23333.7192
163 -225.5694424863 0.132E-03 0.5401411196 0.0084640918 23437.9713
164 -225.5694664934 0.133E-03 0.5403914614 0.0084664437 23551.6415
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 38.390575 GB ] [ VIRT MEM : 53.048458 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 278450.065064 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41895237
.. >>>>> [ RES MEM : 38.390575 GB ] [ VIRT MEM : 53.048458 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 278450.151552 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41895237
* Number of comb teeth 100
* pt2_n_tasks_max 638
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.9099811960084871
Summary at N_det = 41915805
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.50287845
# PT2 -0.06659290 0.00013176
# rPT2 -0.06603379 0.00013065
#
# E+PT2 -225.56947135 0.00013176
# E+rPT2 -225.56891224 0.00013065
# ============ =============================
N_det = 41915805
N_states = 1
* State 1
< S^2 > = 5.424137717240733E-003
E = -225.502878452739
Variance = 0.540438312040659
PT norm = 9.201647323953936E-002
PT2 = -6.659290159531801E-002
rPT2 = -6.603379141343001E-002
E+PT2 = -225.569471354335 +/- 1.317573469804240E-004
E+rPT2 = -225.568912244153 +/- 1.306511198530497E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -853.041387503748
Vee = 238.778765554065
Vecp = 0.000000000000000E+000
T = 225.255393775880
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0678 -225.63867077
-0.0694 -225.62091433
-0.0700 -225.62345611
-0.0711 -225.61845693
-0.0715 -225.62189823
-0.0734 -225.62063715
-0.0765 -225.62031126
=========== ===================
* Number of unique beta determinants 4712667
* Number of unique alpha determinants 4740190
.. >>>>> [ RES MEM : 48.315998 GB ] [ VIRT MEM : 63.598602 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 350730.681114 s ] [ CPU TIME: ************** s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 83578518
* Number of threads for diagonalization 72
* Memory(Gb) 124.8454917930067
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -225.5025748740 0.005537 0.898E-03
2 -225.5100212855 0.006739 0.143E-03
3 -225.5103203575 0.007041 0.211E-04
4 -225.5103603227 0.007140 0.168E-05
5 -225.5103663748 0.007152 0.220E-06
6 -225.5103676202 0.007153 0.560E-07
7 -225.5103679353 0.007153 0.137E-07
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