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Ec/output/pyrazine_opt.fci.out

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2021-07-30 11:29:51 +02:00
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Warning:
Two-electron integrals were not saved to disk in a previous run.
If the 4-index transformation takes time, you may consider
killing this job and running
qp_run four_idx_transform pyrazine_opt
as a single-node job before re-submitting the current job.
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Date: 19/06/2021 02:58:44
===============
Quantum Package
===============
Git Commit: Merge branch 'master' into dev
Git Date : Sat Jun 19 00:36:08 2021 +0200
Git SHA1 : 50111861f21670f8006ee5e5bece89a713b5d9b6
EZFIO Dir : pyrazine_opt
Task server running : tcp://10.131.14.170:41279
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.015259 GB ] [ VIRT MEM : 0.202171 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.000293 s ] [ CPU TIME: 0.042151 s ] <<<<< ..
* mo_num 104
MO map initialized: 14908530
.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.018833 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.160021 s ] [ CPU TIME: 0.340071 s ] <<<<< ..
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.019005 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.356295 s ] [ CPU TIME: 25.265961 s ] <<<<< ..
* N_int 2
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.019005 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.448202 s ] [ CPU TIME: 36.938063 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019005 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.656063 s ] [ CPU TIME: 43.980759 s ] <<<<< ..
AO map initialized : 18638565
Providing the AO integrals
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019241 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.726223 s ] [ CPU TIME: 52.856824 s ] <<<<< ..
.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.019241 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.727006 s ] [ CPU TIME: 52.957296 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.019295 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.838373 s ] [ CPU TIME: 67.075017 s ] <<<<< ..
.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.019295 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.842074 s ] [ CPU TIME: 67.545655 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.019344 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.878687 s ] [ CPU TIME: 72.138686 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.019405 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.110659 s ] [ CPU TIME: 101.544214 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.019405 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.111890 s ] [ CPU TIME: 101.701982 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.019573 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.207040 s ] [ CPU TIME: 113.776813 s ] <<<<< ..
.. >>>>> [ IO READ: is_periodic ] <<<<< ..
.. >>>>> [ RES MEM : 0.022053 GB ] [ VIRT MEM : 8.809608 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.327046 s ] [ CPU TIME: 124.774937 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.022243 GB ] [ VIRT MEM : 8.809608 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.329990 s ] [ CPU TIME: 125.152887 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.022331 GB ] [ VIRT MEM : 8.809608 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.468915 s ] [ CPU TIME: 142.726447 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.022343 GB ] [ VIRT MEM : 8.809608 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.808391 s ] [ CPU TIME: 185.829522 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.022366 GB ] [ VIRT MEM : 8.809608 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.003310 s ] [ CPU TIME: 210.584518 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
N 7.000000 -1.410893 0.000000 0.000000
N 7.000000 1.410893 0.000000 0.000000
C 6.000000 -0.695926 1.128146 0.000000
C 6.000000 -0.695926 -1.128146 0.000000
C 6.000000 0.695926 1.128146 0.000000
C 6.000000 0.695926 -1.128146 0.000000
H 1.000000 -1.244806 2.057184 0.000000
H 1.000000 -1.244806 -2.057184 0.000000
H 1.000000 1.244806 2.057184 0.000000
H 1.000000 1.244806 -2.057184 0.000000
================ ============ ============ ============ ============
Minimal interatomic distance found: 1.0791 Angstrom
Sorting the map
AO integrals provided:
Size of AO map : 113.836784362793 MB
Number of AO integrals : 9730229
cpu time : 559.171018000000 s
wall time : 4.60432481765747 s ( x 121.444737316445 )
AO -> MO integrals transformation
---------------------------------
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.150238 GB ] [ VIRT MEM : 8.992683 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.262227 s ] [ CPU TIME: 603.181369 s ] <<<<< ..
Read mo_coef
Buffers : 39.22267 MB / core
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 1.084373 GB ] [ VIRT MEM : 12.748535 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.608213 s ] [ CPU TIME: 625.842390 s ] <<<<< ..
.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 1.084373 GB ] [ VIRT MEM : 12.748535 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.608917 s ] [ CPU TIME: 625.938720 s ] <<<<< ..
13.63636 % in 3.31768798828125 s 277.981925964355 MB
Molecular integrals provided:
Size of MO map 284.365058898926 MB
Number of MO integrals: 14908530
cpu time : 414.252935000000 s
wall time : 4.38346695899963 s ( x 94.5034920702444 )
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 0.928684 GB ] [ VIRT MEM : 9.793770 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.696062 s ] [ CPU TIME: 1023.988877 s ] <<<<< ..
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.928684 GB ] [ VIRT MEM : 9.793770 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.760841 s ] [ CPU TIME: 1032.216777 s ] <<<<< ..
* mo_label MCSCF
* Number of determinants 1
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.928684 GB ] [ VIRT MEM : 9.793770 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.825050 s ] [ CPU TIME: 1040.372164 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.928684 GB ] [ VIRT MEM : 9.793770 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.825900 s ] [ CPU TIME: 1040.480391 s ] <<<<< ..
* Dimension of the psi arrays 163840
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.933571 GB ] [ VIRT MEM : 9.798664 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.832012 s ] [ CPU TIME: 1041.260457 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 0.934776 GB ] [ VIRT MEM : 9.798664 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.910147 s ] [ CPU TIME: 1042.448671 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 0.934776 GB ] [ VIRT MEM : 9.798664 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.911130 s ] [ CPU TIME: 1042.448975 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 1.894138 GB ] [ VIRT MEM : 11.691250 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.234047 s ] [ CPU TIME: 1080.694046 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 1.894138 GB ] [ VIRT MEM : 11.691250 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.234758 s ] [ CPU TIME: 1080.756141 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.894138 GB ] [ VIRT MEM : 11.691250 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.310476 s ] [ CPU TIME: 1084.478202 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.902851 GB ] [ VIRT MEM : 11.746735 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.525390 s ] [ CPU TIME: 1111.545682 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.902851 GB ] [ VIRT MEM : 11.746735 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.526430 s ] [ CPU TIME: 1111.682078 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 1.904568 GB ] [ VIRT MEM : 11.746735 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.656765 s ] [ CPU TIME: 1128.363535 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 1.904568 GB ] [ VIRT MEM : 11.746735 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.657902 s ] [ CPU TIME: 1128.508500 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.904568 GB ] [ VIRT MEM : 11.746735 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.658205 s ] [ CPU TIME: 1128.546381 s ] <<<<< ..
* Nuclear repulsion energy 209.0820441706551
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 1.904568 GB ] [ VIRT MEM : 11.746735 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.660214 s ] [ CPU TIME: 1128.802603 s ] <<<<< ..
.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< ..
.. >>>>> [ RES MEM : 1.913757 GB ] [ VIRT MEM : 11.758259 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.887966 s ] [ CPU TIME: 1157.732585 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.914406 GB ] [ VIRT MEM : 11.758392 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.020346 s ] [ CPU TIME: 1244.600924 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.914406 GB ] [ VIRT MEM : 11.763287 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.022282 s ] [ CPU TIME: 1244.765717 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 1.914406 GB ] [ VIRT MEM : 11.763287 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.025139 s ] [ CPU TIME: 1245.127712 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.914406 GB ] [ VIRT MEM : 11.763287 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.026246 s ] [ CPU TIME: 1245.273071 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.914406 GB ] [ VIRT MEM : 11.763287 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.027019 s ] [ CPU TIME: 1245.374175 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.914406 GB ] [ VIRT MEM : 11.763287 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.027822 s ] [ CPU TIME: 1245.475101 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.914406 GB ] [ VIRT MEM : 11.763287 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.028666 s ] [ CPU TIME: 1245.583250 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 1.914406 GB ] [ VIRT MEM : 11.763287 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.029598 s ] [ CPU TIME: 1245.702066 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 1.914406 GB ] [ VIRT MEM : 11.763287 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.030416 s ] [ CPU TIME: 1245.806741 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 1.914406 GB ] [ VIRT MEM : 11.763287 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.031306 s ] [ CPU TIME: 1245.917381 s ] <<<<< ..
* Target maximum memory (GB) 250
.. >>>>> [ IO READ: csf_based ] <<<<< ..
.. >>>>> [ RES MEM : 1.954056 GB ] [ VIRT MEM : 11.798489 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.062136 s ] [ CPU TIME: 1249.752952 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 1.954056 GB ] [ VIRT MEM : 11.798489 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.063187 s ] [ CPU TIME: 1249.890515 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.954056 GB ] [ VIRT MEM : 11.798489 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.064443 s ] [ CPU TIME: 1250.050689 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.954220 GB ] [ VIRT MEM : 11.798489 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.070577 s ] [ CPU TIME: 1250.829885 s ] <<<<< ..
* Energy of state 1 -262.7000792511063
* S^2 of state 1 0.000000000000000
* Saved determinants 1
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.954376 GB ] [ VIRT MEM : 11.798676 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.024507 s ] [ CPU TIME: 1376.147501 s ] <<<<< ..
* Number of generators 1
* Number of comb teeth 1
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 1.954376 GB ] [ VIRT MEM : 11.798676 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.025332 s ] [ CPU TIME: 1376.147913 s ] <<<<< ..
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 1.954376 GB ] [ VIRT MEM : 11.798679 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.028256 s ] [ CPU TIME: 1376.472555 s ] <<<<< ..
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 1.954376 GB ] [ VIRT MEM : 11.798679 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.029349 s ] [ CPU TIME: 1376.615117 s ] <<<<< ..
* Number of unique beta determinants 1
* Number of unique alpha determinants 1
.. >>>>> [ RES MEM : 1.954567 GB ] [ VIRT MEM : 11.814617 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.030352 s ] [ CPU TIME: 1376.739283 s ] <<<<< ..
* Number of selectors 1
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
.. >>>>> [ RES MEM : 1.954784 GB ] [ VIRT MEM : 11.822067 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.031425 s ] [ CPU TIME: 1376.879063 s ] <<<<< ..
* Number of core MOs 6
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.7000792511063
* Estimated memory/thread (Gb) 0.1490116119384766E-06
* Number of active MOs 98
Active MOs:
7 8 9 10 11 12
13 14 15 16 17 18
19 20 21 22 23 24
25 26 27 28 29 30
31 32 33 34 35 36
37 38 39 40 41 42
43 44 45 46 47 48
49 50 51 52 53 54
55 56 57 58 59 60
61 62 63 64 65 66
67 68 69 70 71 72
73 74 75 76 77 78
79 80 81 82 83 84
85 86 87 88 89 90
91 92 93 94 95 96
97 98 99 100 101 102
103 104
* Number of virtual MOs 0
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 1.959255 GB ] [ VIRT MEM : 11.829178 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.700403 s ] [ CPU TIME: 1403.837547 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.959358 GB ] [ VIRT MEM : 11.829178 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.840882 s ] [ CPU TIME: 1403.976789 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.959358 GB ] [ VIRT MEM : 11.829178 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.841496 s ] [ CPU TIME: 1403.977052 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.959358 GB ] [ VIRT MEM : 11.829178 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.842355 s ] [ CPU TIME: 1403.977309 s ] <<<<< ..
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.959358 GB ] [ VIRT MEM : 11.829178 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.846179 s ] [ CPU TIME: 1403.977550 s ] <<<<< ..
Overlap of perturbed states:
0.482026928947609
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio -0.4186632990252253E-02
Summary at N_det = 1
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.70007925
# PT2 -1.04213577 0.00000000
# rPT2 -0.70318275 0.00000000
#
# E+PT2 -263.74221503 0.00000000
# E+rPT2 -263.40326200 0.00000000
# ============ =============================
N_det = 1
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -262.700079251106
Variance = 2.77215785671911 +/- 0.000000000000000E+000
PT norm = 0.694281591969432 +/- 0.000000000000000E+000
PT2 = -1.04213577390730 +/- 0.000000000000000E+000
rPT2 = -0.703182751643605 +/- 0.000000000000000E+000
E+PT2 = -263.742215025014 +/- 0.000000000000000E+000
E+rPT2 = -263.403262002750 +/- 0.000000000000000E+000
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.959618 GB ] [ VIRT MEM : 11.829178 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.301660 s ] [ CPU TIME: 1404.442511 s ] <<<<< ..
Energy components
=================
Vnn : Nucleus-Nucleus potential energy
Ven : Electron-Nucleus potential energy
Vee : Electron-Electron potential energy
Vecp : Potential energy of the pseudo-potentials
T : Electronic kinetic energy
State 1
---------
Vnn = 209.082044170655
Ven = -1031.95241285352
Vee = 297.549090967071
Vecp = 0.000000000000000E+000
T = 262.621198464687
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.964760 GB ] [ VIRT MEM : 11.864334 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.455343 s ] [ CPU TIME: 1484.595915 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.964764 GB ] [ VIRT MEM : 11.864334 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.508653 s ] [ CPU TIME: 1491.358839 s ] <<<<< ..
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.964794 GB ] [ VIRT MEM : 11.864334 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.793765 s ] [ CPU TIME: 1524.683799 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 1.964798 GB ] [ VIRT MEM : 11.864334 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.742414 s ] [ CPU TIME: 1610.691054 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.965462 GB ] [ VIRT MEM : 11.864334 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.767657 s ] [ CPU TIME: 1613.861566 s ] <<<<< ..
* Energy of state 1 -262.7558502928216
* S^2 of state 1 0.000000000000000
* Saved determinants 5
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.966808 GB ] [ VIRT MEM : 11.864334 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31.294460 s ] [ CPU TIME: 1772.992953 s ] <<<<< ..
* Number of generators 5
* Number of comb teeth 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Number of unique beta determinants 5
* Number of unique alpha determinants 5
.. >>>>> [ RES MEM : 1.966896 GB ] [ VIRT MEM : 11.864334 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31.294959 s ] [ CPU TIME: 1773.058794 s ] <<<<< ..
* Number of selectors 5
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.7558502928216
* Estimated memory/thread (Gb) 0.7450580596923828E-06
Overlap of perturbed states:
0.392857809406751
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.7426378541735962E-01
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.75585029
# PT2 -0.91743309 0.00000000
# rPT2 -0.65866960 0.00000000
#
# E+PT2 -263.67328338 0.00000000
# E+rPT2 -263.41451989 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -262.755850292822
Variance = 2.59629016056895 +/- 0.000000000000000E+000
PT norm = 0.626783702250426 +/- 0.000000000000000E+000
PT2 = -0.917433091194351 +/- 0.000000000000000E+000
rPT2 = -0.658669596421408 +/- 0.000000000000000E+000
E+PT2 = -263.673283384016 +/- 0.000000000000000E+000
E+rPT2 = -263.414519889243 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 209.082044170655
Ven = -1032.08151747094
Vee = 297.499778924158
Vecp = 0.000000000000000E+000
T = 262.743844083307
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.7032 -263.58110497
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.979691 GB ] [ VIRT MEM : 11.872925 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.480890 s ] [ CPU TIME: 1946.639915 s ] <<<<< ..
* Energy of state 1 -262.8171339038686
* S^2 of state 1 0.000000000000000
* Saved determinants 10
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.979702 GB ] [ VIRT MEM : 11.872925 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 44.103578 s ] [ CPU TIME: 2122.127735 s ] <<<<< ..
* Number of generators 10
* Number of comb teeth 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Number of unique beta determinants 10
* Number of unique alpha determinants 10
.. >>>>> [ RES MEM : 1.979702 GB ] [ VIRT MEM : 11.872925 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 44.104252 s ] [ CPU TIME: 2122.195130 s ] <<<<< ..
* Number of selectors 10
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.8171339038686
* Estimated memory/thread (Gb) 0.1490116119384766E-05
Overlap of perturbed states:
0.327273286759912
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.1582528032137977
Summary at N_det = 10
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.81713390
# PT2 -0.80568197 0.00000000
# rPT2 -0.60702040 0.00000000
#
# E+PT2 -263.62281587 0.00000000
# E+rPT2 -263.42415431 0.00000000
# ============ =============================
N_det = 10
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -262.817133903869
Variance = 2.40603441500080 +/- 0.000000000000000E+000
PT norm = 0.572078042543071 +/- 0.000000000000000E+000
PT2 = -0.805681966208719 +/- 0.000000000000000E+000
rPT2 = -0.607020403594137 +/- 0.000000000000000E+000
E+PT2 = -263.622815870077 +/- 0.000000000000000E+000
E+rPT2 = -263.424154307463 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 209.082044170655
Ven = -1032.12948693758
Vee = 297.401724043261
Vecp = 0.000000000000000E+000
T = 262.828584819796
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6587 -263.53738528
-0.7032 -263.55603017
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.981644 GB ] [ VIRT MEM : 11.872925 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50.280070 s ] [ CPU TIME: 2305.159285 s ] <<<<< ..
* Energy of state 1 -262.8865257418136
* S^2 of state 1 0.1719213936388110E-01
* Saved determinants 20
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.981796 GB ] [ VIRT MEM : 11.872925 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 61.030986 s ] [ CPU TIME: 2480.666852 s ] <<<<< ..
* Number of generators 20
* Number of comb teeth 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Number of unique beta determinants 16
* Number of unique alpha determinants 16
.. >>>>> [ RES MEM : 1.981808 GB ] [ VIRT MEM : 11.872925 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 61.031797 s ] [ CPU TIME: 2480.742638 s ] <<<<< ..
* Number of selectors 20
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.8865257418136
* Estimated memory/thread (Gb) 0.2980232238769531E-05
Overlap of perturbed states:
0.256303844629816
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.2503475447959247
Summary at N_det = 20
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.88652574
# PT2 -0.69037079 0.00000000
# rPT2 -0.54952533 0.00000000
#
# E+PT2 -263.57689653 0.00000000
# E+rPT2 -263.43605107 0.00000000
# ============ =============================
N_det = 20
N_states = 1
* State 1
< S^2 > = 1.719213936388110E-002
E = -262.886525741814
Variance = 2.21807716585144 +/- 0.000000000000000E+000
PT norm = 0.506264599423875 +/- 0.000000000000000E+000
PT2 = -0.690370787888217 +/- 0.000000000000000E+000
rPT2 = -0.549525332457804 +/- 0.000000000000000E+000
E+PT2 = -263.576896529702 +/- 0.000000000000000E+000
E+rPT2 = -263.436051074271 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 209.082044170655
Ven = -1032.16380972179
Vee = 297.293753550013
Vecp = 0.000000000000000E+000
T = 262.901486259306
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6070 -263.54975777
-0.6587 -263.54438225
-0.7032 -263.55180621
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.982491 GB ] [ VIRT MEM : 11.872925 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 66.245697 s ] [ CPU TIME: 2670.043917 s ] <<<<< ..
* Energy of state 1 -262.9373409104335
* S^2 of state 1 0.5748624407575352E-01
* Saved determinants 40
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.982555 GB ] [ VIRT MEM : 11.872925 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 75.176579 s ] [ CPU TIME: 2845.548067 s ] <<<<< ..
* Number of generators 40
* Number of comb teeth 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Number of unique beta determinants 28
* Number of unique alpha determinants 28
.. >>>>> [ RES MEM : 1.982555 GB ] [ VIRT MEM : 11.872925 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 75.178168 s ] [ CPU TIME: 2845.698823 s ] <<<<< ..
* Number of selectors 40
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.9373409104335
* Estimated memory/thread (Gb) 0.5960464477539062E-05
Overlap of perturbed states:
0.208738574343670
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.3152493297232891
Summary at N_det = 40
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.93734091
# PT2 -0.61523142 0.00000000
# rPT2 -0.50898633 0.00000000
#
# E+PT2 -263.55257233 0.00000000
# E+rPT2 -263.44632724 0.00000000
# ============ =============================
N_det = 40
N_states = 1
* State 1
< S^2 > = 5.748624407575352E-002
E = -262.937340910433
Variance = 2.09637210042828 +/- 0.000000000000000E+000
PT norm = 0.456879168209353 +/- 0.000000000000000E+000
PT2 = -0.615231415986245 +/- 0.000000000000000E+000
rPT2 = -0.508986334220622 +/- 0.000000000000000E+000
E+PT2 = -263.552572326420 +/- 0.000000000000000E+000
E+rPT2 = -263.446327244654 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 209.082044170655
Ven = -1032.17495141406
Vee = 297.214710344072
Vecp = 0.000000000000000E+000
T = 262.940855988902
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5495 -263.57534943
-0.6070 -263.56036270
-0.6587 -263.55294313
-0.7032 -263.55559559
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.983688 GB ] [ VIRT MEM : 11.876186 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 80.977040 s ] [ CPU TIME: 3022.573486 s ] <<<<< ..
* Energy of state 1 -262.9850204006232
* S^2 of state 1 0.4353717799795151E-01
* Saved determinants 80
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.983818 GB ] [ VIRT MEM : 11.876316 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 87.780527 s ] [ CPU TIME: 3157.790778 s ] <<<<< ..
* Number of generators 80
* Number of comb teeth 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Number of unique beta determinants 48
* Number of unique alpha determinants 47
.. >>>>> [ RES MEM : 1.983818 GB ] [ VIRT MEM : 11.876316 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 87.781432 s ] [ CPU TIME: 3157.886954 s ] <<<<< ..
* Number of selectors 80
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.9850204006232
* Estimated memory/thread (Gb) 0.1192092895507812E-04
Overlap of perturbed states:
0.180973464130346
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.3746077486501069
Summary at N_det = 80
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.98502040
# PT2 -0.55600609 0.00000000
# rPT2 -0.47080320 0.00000000
#
# E+PT2 -263.54102649 0.00000000
# E+rPT2 -263.45582360 0.00000000
# ============ =============================
N_det = 80
N_states = 1
* State 1
< S^2 > = 4.353717799795151E-002
E = -262.985020400623
Variance = 1.96552937392907 +/- 0.000000000000000E+000
PT norm = 0.425409760266905 +/- 0.000000000000000E+000
PT2 = -0.556006090336231 +/- 0.000000000000000E+000
rPT2 = -0.470803203648328 +/- 0.000000000000000E+000
E+PT2 = -263.541026490959 +/- 0.000000000000000E+000
E+rPT2 = -263.455823604272 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 209.082044170655
Ven = -1032.16551428294
Vee = 297.147235937128
Vecp = 0.000000000000000E+000
T = 262.951213774529
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5090 -263.57291501
-0.5495 -263.57411810
-0.6070 -263.56513432
-0.6587 -263.55837907
-0.7032 -263.55899367
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.992458 GB ] [ VIRT MEM : 11.881077 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 92.275832 s ] [ CPU TIME: 3364.915779 s ] <<<<< ..
* Energy of state 1 -263.0362066436360
* S^2 of state 1 0.2906132518816175E-01
* Saved determinants 160
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.992535 GB ] [ VIRT MEM : 11.881077 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 99.495345 s ] [ CPU TIME: 3505.962830 s ] <<<<< ..
* Number of generators 160
* Number of comb teeth 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Number of unique beta determinants 82
* Number of unique alpha determinants 82
.. >>>>> [ RES MEM : 1.992535 GB ] [ VIRT MEM : 11.881077 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 99.496383 s ] [ CPU TIME: 3506.050500 s ] <<<<< ..
* Number of selectors 160
* pt2_n_tasks_max 1
* PT2 Energy denominator -263.0362066436360
* Estimated memory/thread (Gb) 0.2384185791015625E-04
Overlap of perturbed states:
0.151519310581429
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.4373955868176410
Summary at N_det = 160
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.03620664
# PT2 -0.49351385 0.00000000
# rPT2 -0.42857627 0.00000000
#
# E+PT2 -263.52972050 0.00000000
# E+rPT2 -263.46478292 0.00000000
# ============ =============================
N_det = 160
N_states = 1
* State 1
< S^2 > = 2.906132518816175E-002
E = -263.036206643636
Variance = 1.82590472412402 +/- 0.000000000000000E+000
PT norm = 0.389254814461465 +/- 0.000000000000000E+000
PT2 = -0.493513854207730 +/- 0.000000000000000E+000
rPT2 = -0.428576272818684 +/- 0.000000000000000E+000
E+PT2 = -263.529720497844 +/- 0.000000000000000E+000
E+rPT2 = -263.464782916455 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 209.082044170655
Ven = -1032.14758310813
Vee = 297.065492155496
Vecp = 0.000000000000000E+000
T = 262.963840138345
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4708 -263.55571419
-0.5090 -263.56325042
-0.5495 -263.56747264
-0.6070 -263.56412304
-0.6587 -263.55962227
-0.7032 -263.55980823
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.003651 GB ] [ VIRT MEM : 11.885178 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 103.648401 s ] [ CPU TIME: 3776.842548 s ] <<<<< ..
* Energy of state 1 -263.0851363986083
* S^2 of state 1 0.3461019384716969E-01
* Saved determinants 320
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.003689 GB ] [ VIRT MEM : 11.885178 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 110.151539 s ] [ CPU TIME: 3930.748563 s ] <<<<< ..
* Number of generators 320
* Number of comb teeth 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Number of unique beta determinants 133
* Number of unique alpha determinants 134
.. >>>>> [ RES MEM : 2.003689 GB ] [ VIRT MEM : 11.885178 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 110.152442 s ] [ CPU TIME: 3930.844068 s ] <<<<< ..
* Number of selectors 320
* pt2_n_tasks_max 1
* PT2 Energy denominator -263.0851363986083
* Estimated memory/thread (Gb) 0.4768371582031250E-04
Overlap of perturbed states:
0.126892356410258
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.4966854774174472
Summary at N_det = 320
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.08513640
# PT2 -0.43636147 0.00000000
# rPT2 -0.38722552 0.00000000
#
# E+PT2 -263.52149787 0.00000000
# E+rPT2 -263.47236191 0.00000000
# ============ =============================
N_det = 320
N_states = 1
* State 1
< S^2 > = 3.461019384716969E-002
E = -263.085136398608
Variance = 1.68753367730016 +/- 0.000000000000000E+000
PT norm = 0.356219534009939 +/- 0.000000000000000E+000
PT2 = -0.436361473786749 +/- 0.000000000000000E+000
rPT2 = -0.387225515644447 +/- 0.000000000000000E+000
E+PT2 = -263.521497872395 +/- 0.000000000000000E+000
E+rPT2 = -263.472361914253 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 209.082044170655
Ven = -1032.15581696282
Vee = 296.999481874520
Vecp = 0.000000000000000E+000
T = 262.989154519040
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4286 -263.54333477
-0.4708 -263.54920870
-0.5090 -263.55561600
-0.5495 -263.56044782
-0.6070 -263.56030562
-0.6587 -263.55797371
-0.7032 -263.55843335
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.016560 GB ] [ VIRT MEM : 11.894516 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 117.408884 s ] [ CPU TIME: 4313.181519 s ] <<<<< ..
* Energy of state 1 -263.1383858637548
* S^2 of state 1 0.2818659411047873E-01
* Saved determinants 640
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.016560 GB ] [ VIRT MEM : 11.894516 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 127.480430 s ] [ CPU TIME: 4488.580517 s ] <<<<< ..
* Number of generators 640
* Number of comb teeth 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Number of unique beta determinants 225
* Number of unique alpha determinants 225
.. >>>>> [ RES MEM : 2.016560 GB ] [ VIRT MEM : 11.894516 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 127.481710 s ] [ CPU TIME: 4488.718142 s ] <<<<< ..
* Number of selectors 640
* pt2_n_tasks_max 1
* PT2 Energy denominator -263.1383858637548
* Estimated memory/thread (Gb) 0.9536743164062500E-04
Overlap of perturbed states:
0.103652243936782
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.5578695515531359
Summary at N_det = 640
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.13838586
# PT2 -0.38081445 0.00000000
# rPT2 -0.34504932 0.00000000
#
# E+PT2 -263.51920032 0.00000000
# E+rPT2 -263.48343518 0.00000000
# ============ =============================
N_det = 640
N_states = 1
* State 1
< S^2 > = 2.818659411047873E-002
E = -263.138385863755
Variance = 1.55153508453722 +/- 0.000000000000000E+000
PT norm = 0.321950685566567 +/- 0.000000000000000E+000
PT2 = -0.380814453385592 +/- 0.000000000000000E+000
rPT2 = -0.345049317371211 +/- 0.000000000000000E+000
E+PT2 = -263.519200317140 +/- 0.000000000000000E+000
E+rPT2 = -263.483435181126 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 209.082044170655
Ven = -1032.15410986715
Vee = 296.923260511602
Vecp = 0.000000000000000E+000
T = 263.010419321142
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3872 -263.57402711
-0.4286 -263.55998642
-0.4708 -263.55722045
-0.5090 -263.55895292
-0.5495 -263.56134456
-0.6070 -263.56101860
-0.6587 -263.55913361
=========== ===================
* Number of unique alpha determinants 420
* Number of unique beta determinants 420
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 2.030674 GB ] [ VIRT MEM : 11.894527 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 135.257511 s ] [ CPU TIME: 4993.009431 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 2.030674 GB ] [ VIRT MEM : 11.894527 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 135.293417 s ] [ CPU TIME: 4997.573411 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 2.030674 GB ] [ VIRT MEM : 11.894527 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 135.342494 s ] [ CPU TIME: 5003.807920 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 2.030674 GB ] [ VIRT MEM : 11.894527 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 135.397534 s ] [ CPU TIME: 5010.797887 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.030674 GB ] [ VIRT MEM : 11.894527 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 135.397878 s ] [ CPU TIME: 5010.842573 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 1280
* Number of threads for diagonalization 128
* Memory(Gb) 0.4141021519899368E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -263.1383858638 0.028187 0.163E-01
1 -263.1919751739 0.023025 0.185E-03
2 -263.1924650646 0.021986 0.393E-05
3 -263.1924766054 0.021830 0.804E-07
4 -263.1924768564 0.021814 0.163E-08
5 -263.1924768626 0.021815 0.511E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.032001 GB ] [ VIRT MEM : 11.894527 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 135.413032 s ] [ CPU TIME: 5012.775496 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.032001 GB ] [ VIRT MEM : 11.894527 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 135.413321 s ] [ CPU TIME: 5012.812919 s ] <<<<< ..
* Energy of state 1 -263.1924768626131
* S^2 of state 1 0.2181544144726207E-01
* Saved determinants 1280
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.032017 GB ] [ VIRT MEM : 11.894527 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 140.817432 s ] [ CPU TIME: 5188.344155 s ] <<<<< ..
* Number of generators 1280
* Number of comb teeth 54
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.032017 GB ] [ VIRT MEM : 11.894527 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 140.824920 s ] [ CPU TIME: 5188.459591 s ] <<<<< ..
* Number of selectors 1280
* pt2_n_tasks_max 1
* PT2 Energy denominator -263.1924768626131
.. >>>>> [ RES MEM : 2.032040 GB ] [ VIRT MEM : 11.894527 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 140.828600 s ] [ CPU TIME: 5188.935746 s ] <<<<< ..
* Number of generators 1280
* Number of comb teeth 54
.. >>>>> [ RES MEM : 2.032040 GB ] [ VIRT MEM : 11.894527 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 140.835082 s ] [ CPU TIME: 5189.762618 s ] <<<<< ..
* Number of selectors 1280
* pt2_n_tasks_max 1
* Number of tasks 1280
* Number of fragmented tasks 0
* Number of threads for PT2 128
* Memory (Gb) 0.3493653088808060E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -263.520222 0.173E-03 1.400198 0.271E-02 0.085146 0.439E-04 1.6781
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
8.508025255148650E-002
-------
.. >>>>> [ RES MEM : 2.057323 GB ] [ VIRT MEM : 11.939236 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 143.088707 s ] [ CPU TIME: 5456.184047 s ] <<<<< ..
* Number of generators 1280
* Number of comb teeth 54
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.057323 GB ] [ VIRT MEM : 11.939236 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 143.094887 s ] [ CPU TIME: 5456.554878 s ] <<<<< ..
* Number of selectors 1280
* pt2_n_tasks_max 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.6185778413311995
Summary at N_det = 1280
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.19247686
# PT2 -0.32748837 0.00025969
# rPT2 -0.30181027 0.00023933
#
# E+PT2 -263.51996523 0.00025969
# E+rPT2 -263.49428713 0.00023933
# ============ =============================
N_det = 1280
N_states = 1
* State 1
< S^2 > = 2.181544144726207E-002
E = -263.192476862613
Variance = 1.39957341964998 +/- 2.282992776125330E-003
PT norm = 0.291685194261701 +/- 6.360917708017570E-005
PT2 = -0.327488366579716 +/- 2.596874072699214E-004
rPT2 = -0.301810272382758 +/- 2.393255306778329E-004
E+PT2 = -263.519965229193 +/- 2.596874072699214E-004
E+rPT2 = -263.494287134996 +/- 2.393255306778329E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.082044170655
Ven = -1032.15632663039
Vee = 296.840072729983
Vecp = 0.000000000000000E+000
T = 263.041732867139
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3450 -263.57003421
-0.3872 -263.57183284
-0.4286 -263.56496454
-0.4708 -263.56185814
-0.5090 -263.56194139
-0.5495 -263.56299388
-0.6070 -263.56241192
=========== ===================
* Number of unique alpha determinants 745
* Number of unique beta determinants 745
.. >>>>> [ RES MEM : 2.057716 GB ] [ VIRT MEM : 11.939236 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 147.285791 s ] [ CPU TIME: 5593.006935 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 2560
* Number of threads for diagonalization 128
* Memory(Gb) 0.7639832794666290E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -263.1924768626 0.021815 0.163E-01
1 -263.2461414027 0.016619 0.271E-03
2 -263.2467725249 0.016379 0.781E-05
3 -263.2467923158 0.016302 0.245E-06
4 -263.2467930451 0.016290 0.670E-08
5 -263.2467930696 0.016292 0.184E-09
6 -263.2467930702 0.016292 0.465E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.049431 GB ] [ VIRT MEM : 11.935577 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 147.304669 s ] [ CPU TIME: 5595.422864 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.049431 GB ] [ VIRT MEM : 11.935577 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 147.304921 s ] [ CPU TIME: 5595.459434 s ] <<<<< ..
* Energy of state 1 -263.2467930702241
* S^2 of state 1 0.1629232669616621E-01
* Saved determinants 2560
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.049706 GB ] [ VIRT MEM : 11.935577 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 155.354043 s ] [ CPU TIME: 5771.179417 s ] <<<<< ..
* Number of generators 2560
* Number of comb teeth 68
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.049706 GB ] [ VIRT MEM : 11.935577 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 155.360905 s ] [ CPU TIME: 5771.339361 s ] <<<<< ..
* Number of selectors 2560
* pt2_n_tasks_max 1
* PT2 Energy denominator -263.2467930702241
.. >>>>> [ RES MEM : 2.049763 GB ] [ VIRT MEM : 11.935577 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 155.363889 s ] [ CPU TIME: 5771.722859 s ] <<<<< ..
* Number of generators 2560
* Number of comb teeth 68
.. >>>>> [ RES MEM : 2.049763 GB ] [ VIRT MEM : 11.935577 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 155.369025 s ] [ CPU TIME: 5772.377489 s ] <<<<< ..
* Number of selectors 2560
* pt2_n_tasks_max 1
* Number of tasks 2560
* Number of fragmented tasks 0
* Number of threads for PT2 128
* Memory (Gb) 0.5949058085680008E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -263.524547 0.561E-03 1.258161 0.510E-02 0.068058 0.518E-04 2.7025
14 -263.524333 0.177E-03 1.255826 0.134E-02 0.068045 0.284E-04 3.7283
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
6.804011181043694E-002
-------
.. >>>>> [ RES MEM : 2.095135 GB ] [ VIRT MEM : 11.971737 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 159.839928 s ] [ CPU TIME: 6312.364189 s ] <<<<< ..
* Number of generators 2560
* Number of comb teeth 68
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.095135 GB ] [ VIRT MEM : 11.971737 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 159.845554 s ] [ CPU TIME: 6312.426281 s ] <<<<< ..
* Number of selectors 2560
* pt2_n_tasks_max 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.6766336798803834
Summary at N_det = 2560
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.24679307
# PT2 -0.27755795 0.00013744
# rPT2 -0.25987596 0.00012868
#
# E+PT2 -263.52435102 0.00013744
# E+rPT2 -263.50666903 0.00012868
# ============ =============================
N_det = 2560
N_states = 1
* State 1
< S^2 > = 1.629232669616621E-002
E = -263.246793070224
Variance = 1.25626914038654 +/- 1.101620945705932E-003
PT norm = 0.260844995755021 +/- 3.948232473788574E-005
PT2 = -0.277557945525602 +/- 1.374373164145750E-004
rPT2 = -0.259875956395601 +/- 1.286817928416609E-004
E+PT2 = -263.524351015750 +/- 1.374373164145750E-004
E+rPT2 = -263.506669026620 +/- 1.286817928416609E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.082044170655
Ven = -1032.15726839883
Vee = 296.760342716161
Vecp = 0.000000000000000E+000
T = 263.068088441795
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3018 -263.58340227
-0.3450 -263.57721030
-0.3872 -263.57571561
-0.4286 -263.57045737
-0.4708 -263.56714896
-0.5090 -263.56620847
-0.5495 -263.56624794
=========== ===================
* Number of unique alpha determinants 1230
* Number of unique beta determinants 1231
.. >>>>> [ RES MEM : 2.099941 GB ] [ VIRT MEM : 11.971737 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 165.057330 s ] [ CPU TIME: 6465.629114 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 5120
* Number of threads for diagonalization 128
* Memory(Gb) 0.1377663016319275E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -263.2467930702 0.016292 0.146E-01
1 -263.2979449520 0.015509 0.205E-03
2 -263.2985131384 0.015630 0.620E-05
3 -263.2985308388 0.015701 0.293E-06
4 -263.2985316254 0.015717 0.123E-07
5 -263.2985316582 0.015724 0.451E-09
6 -263.2985316594 0.015724 0.141E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.105202 GB ] [ VIRT MEM : 11.971737 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 165.092808 s ] [ CPU TIME: 6470.170483 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.105202 GB ] [ VIRT MEM : 11.971737 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 165.093070 s ] [ CPU TIME: 6470.207468 s ] <<<<< ..
* Energy of state 1 -263.2985316593752
* S^2 of state 1 0.1572417102572362E-01
* Saved determinants 5120
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.105488 GB ] [ VIRT MEM : 11.971737 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 174.546692 s ] [ CPU TIME: 6646.094401 s ] <<<<< ..
* Number of generators 5120
* Number of comb teeth 79
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.105629 GB ] [ VIRT MEM : 11.971737 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 174.553130 s ] [ CPU TIME: 6646.370925 s ] <<<<< ..
* Number of selectors 5120
* pt2_n_tasks_max 1
* PT2 Energy denominator -263.2985316593752
.. >>>>> [ RES MEM : 2.105751 GB ] [ VIRT MEM : 11.971737 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 174.556312 s ] [ CPU TIME: 6646.783007 s ] <<<<< ..
* Number of generators 5120
* Number of comb teeth 79
.. >>>>> [ RES MEM : 2.105751 GB ] [ VIRT MEM : 11.971737 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 174.560361 s ] [ CPU TIME: 6647.297876 s ] <<<<< ..
* Number of selectors 5120
* pt2_n_tasks_max 1
* Number of tasks 5120
* Number of fragmented tasks 0
* Number of threads for PT2 128
* Memory (Gb) 0.1085981741547584
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -263.531194 0.758E-03 1.122348 0.833E-02 0.053535 0.665E-04 4.7589
21 -263.531838 0.147E-03 1.126370 0.152E-02 0.053621 0.285E-04 5.8348
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
5.362685044896911E-002
-------
.. >>>>> [ RES MEM : 2.203499 GB ] [ VIRT MEM : 12.057903 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 181.006038 s ] [ CPU TIME: 7455.200492 s ] <<<<< ..
* Number of generators 5120
* Number of comb teeth 79
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.203499 GB ] [ VIRT MEM : 12.057903 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 181.011149 s ] [ CPU TIME: 7455.477794 s ] <<<<< ..
* Number of selectors 5120
* pt2_n_tasks_max 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.7289419449405279
Summary at N_det = 5120
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.29853166
# PT2 -0.23332060 0.00015315
# rPT2 -0.22144519 0.00014536
#
# E+PT2 -263.53185226 0.00015315
# E+rPT2 -263.51997685 0.00014536
# ============ =============================
N_det = 5120
N_states = 1
* State 1
< S^2 > = 1.572417102572362E-002
E = -263.298531659375
Variance = 1.12629545288494 +/- 1.598872048216935E-003
PT norm = 0.231574718933154 +/- 5.133870247359003E-005
PT2 = -0.233320596659563 +/- 1.531531403158788E-004
rPT2 = -0.221445188645431 +/- 1.453580461152993E-004
E+PT2 = -263.531852256035 +/- 1.531531403158788E-004
E+rPT2 = -263.519976848021 +/- 1.453580461152993E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.082044170655
Ven = -1032.15148743317
Vee = 296.680810822302
Vecp = 0.000000000000000E+000
T = 263.090100780841
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2599 -263.59665898
-0.3018 -263.59032711
-0.3450 -263.58430952
-0.3872 -263.58138928
-0.4286 -263.57660697
-0.4708 -263.57311258
-0.5090 -263.57148017
=========== ===================
* Number of unique alpha determinants 2233
* Number of unique beta determinants 2233
.. >>>>> [ RES MEM : 2.204338 GB ] [ VIRT MEM : 12.057903 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 186.449278 s ] [ CPU TIME: 7610.433136 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 10240
* Number of threads for diagonalization 128
* Memory(Gb) 0.2620769292116165E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -263.2985316594 0.015724 0.130E-01
1 -263.3452951007 0.011682 0.196E-03
2 -263.3458985739 0.011474 0.816E-05
3 -263.3459224430 0.011429 0.508E-06
4 -263.3459238862 0.011405 0.330E-07
5 -263.3459239792 0.011402 0.176E-08
6 -263.3459239846 0.011402 0.108E-09
7 -263.3459239849 0.011402 0.441E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.212078 GB ] [ VIRT MEM : 12.070145 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 186.522864 s ] [ CPU TIME: 7619.851525 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.209415 GB ] [ VIRT MEM : 12.065250 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 186.523596 s ] [ CPU TIME: 7619.948641 s ] <<<<< ..
* Energy of state 1 -263.3459239848930
* S^2 of state 1 0.1140162672973835E-01
* Saved determinants 10240
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.208168 GB ] [ VIRT MEM : 12.062798 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 195.493939 s ] [ CPU TIME: 7796.715178 s ] <<<<< ..
* Number of generators 10240
* Number of comb teeth 89
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.208168 GB ] [ VIRT MEM : 12.062798 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 195.501717 s ] [ CPU TIME: 7797.255396 s ] <<<<< ..
* Number of selectors 10240
* pt2_n_tasks_max 2
* PT2 Energy denominator -263.3459239848930
.. >>>>> [ RES MEM : 2.204121 GB ] [ VIRT MEM : 12.061226 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 195.507898 s ] [ CPU TIME: 7798.048386 s ] <<<<< ..
* Number of generators 10240
* Number of comb teeth 89
.. >>>>> [ RES MEM : 2.204121 GB ] [ VIRT MEM : 12.061226 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 195.510899 s ] [ CPU TIME: 7798.432007 s ] <<<<< ..
* Number of selectors 10240
* pt2_n_tasks_max 2
* Number of tasks 10559
* Number of fragmented tasks 319
* Number of threads for PT2 128
* Memory (Gb) 0.2068793207406998
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -263.540028 0.955E-03 1.003879 0.543E-02 0.041394 0.167E-03 4.8617
13 -263.540234 0.264E-03 1.006586 0.147E-02 0.041385 0.542E-04 5.8680
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
4.138421536295921E-002
-------
.. >>>>> [ RES MEM : 2.456070 GB ] [ VIRT MEM : 12.308342 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 202.068610 s ] [ CPU TIME: 8607.915322 s ] <<<<< ..
* Number of generators 10240
* Number of comb teeth 89
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.456070 GB ] [ VIRT MEM : 12.308342 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 202.071469 s ] [ CPU TIME: 8607.960518 s ] <<<<< ..
* Number of selectors 10240
* pt2_n_tasks_max 2
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.7751190216898232
Summary at N_det = 10240
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.34592398
# PT2 -0.19424397 0.00023260
# rPT2 -0.18652479 0.00022335
#
# E+PT2 -263.54016796 0.00023260
# E+rPT2 -263.53244878 0.00022335
# ============ =============================
N_det = 10240
N_states = 1
* State 1
< S^2 > = 1.140162672973835E-002
E = -263.345923984893
Variance = 1.00578340521960 +/- 1.460311517015848E-003
PT norm = 0.203431107166429 +/- 1.205160141726082E-004
PT2 = -0.194243972845339 +/- 2.325955549350177E-004
rPT2 = -0.186524790735029 +/- 2.233522954387684E-004
E+PT2 = -263.540167957738 +/- 2.325955549350177E-004
E+rPT2 = -263.532448775628 +/- 2.233522954387684E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.082044170655
Ven = -1032.13331611058
Vee = 296.603785514760
Vecp = 0.000000000000000E+000
T = 263.101562440270
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2214 -263.59906668
-0.2599 -263.59791858
-0.3018 -263.59381979
-0.3450 -263.58897392
-0.3872 -263.58591108
-0.4286 -263.58166785
-0.4708 -263.57828248
=========== ===================
* Number of unique alpha determinants 4182
* Number of unique beta determinants 4182
.. >>>>> [ RES MEM : 2.457836 GB ] [ VIRT MEM : 12.308342 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 205.576385 s ] [ CPU TIME: 8766.101141 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 20480
* Number of threads for diagonalization 128
* Memory(Gb) 0.5078112706542015E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -263.3459239849 0.011402 0.101E-01
1 -263.3841632127 0.008590 0.172E-03
2 -263.3846952190 0.008557 0.739E-05
3 -263.3847167547 0.008580 0.375E-06
4 -263.3847179146 0.008575 0.207E-07
5 -263.3847179784 0.008576 0.128E-08
6 -263.3847179824 0.008576 0.746E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.471489 GB ] [ VIRT MEM : 12.333752 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 205.697347 s ] [ CPU TIME: 8781.583927 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.469051 GB ] [ VIRT MEM : 12.328857 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 205.698025 s ] [ CPU TIME: 8781.675086 s ] <<<<< ..
* Energy of state 1 -263.3847179823500
* S^2 of state 1 0.8576033596337282E-02
* Saved determinants 20480
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.470295 GB ] [ VIRT MEM : 12.332767 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 212.321534 s ] [ CPU TIME: 8939.407105 s ] <<<<< ..
* Number of generators 20480
* Number of comb teeth 98
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.469433 GB ] [ VIRT MEM : 12.328857 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 212.330552 s ] [ CPU TIME: 8940.287901 s ] <<<<< ..
* Number of selectors 20480
* pt2_n_tasks_max 3
* PT2 Energy denominator -263.3847179823500
.. >>>>> [ RES MEM : 2.471149 GB ] [ VIRT MEM : 12.332516 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 212.336861 s ] [ CPU TIME: 8941.095848 s ] <<<<< ..
* Number of generators 20480
* Number of comb teeth 98
.. >>>>> [ RES MEM : 2.467590 GB ] [ VIRT MEM : 12.328857 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 212.339452 s ] [ CPU TIME: 8941.428143 s ] <<<<< ..
* Number of selectors 20480
* pt2_n_tasks_max 3
* Number of tasks 21174
* Number of fragmented tasks 347
* Number of threads for PT2 128
* Memory (Gb) 0.4033749684691429
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -263.548336 0.132E-02 0.905502 0.107E-01 0.032292 0.161E-03 6.3274
11 -263.547043 0.539E-03 0.898623 0.435E-02 0.032039 0.826E-04 7.3841
14 -263.547048 0.355E-03 0.898647 0.265E-02 0.032043 0.648E-04 8.4426
19 -263.547291 0.278E-03 0.899881 0.193E-02 0.032090 0.505E-04 9.8556
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
3.210072004707844E-002
-------
.. >>>>> [ RES MEM : 2.778660 GB ] [ VIRT MEM : 12.625893 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 223.414196 s ] [ CPU TIME: 10277.888714 s ] <<<<< ..
* Number of generators 20480
* Number of comb teeth 98
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.778660 GB ] [ VIRT MEM : 12.625893 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 223.416133 s ] [ CPU TIME: 10277.896269 s ] <<<<< ..
* Number of selectors 20480
* pt2_n_tasks_max 3
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8121746364773024
Summary at N_det = 20480
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.38471798
# PT2 -0.16271391 0.00024238
# rPT2 -0.15765313 0.00023484
#
# E+PT2 -263.54743189 0.00024238
# E+rPT2 -263.54237111 0.00023484
# ============ =============================
N_det = 20480
N_states = 1
* State 1
< S^2 > = 8.576033596337282E-003
E = -263.384717982350
Variance = 0.901329065336160 +/- 1.856855144947355E-003
PT norm = 0.179166738115864 +/- 1.229562508309908E-004
PT2 = -0.162713907091438 +/- 2.423784403752102E-004
rPT2 = -0.157653128159833 +/- 2.348399101631809E-004
E+PT2 = -263.547431889441 +/- 2.423784403752102E-004
E+rPT2 = -263.542371110510 +/- 2.348399101631809E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.082044170655
Ven = -1032.22649311257
Vee = 296.602169938640
Vecp = 0.000000000000000E+000
T = 263.157561020927
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1865 -263.59655182
-0.2214 -263.59782611
-0.2599 -263.59761793
-0.3018 -263.59502964
-0.3450 -263.59136288
-0.3872 -263.58866859
-0.4286 -263.58504825
=========== ===================
* Number of unique alpha determinants 7861
* Number of unique beta determinants 7862
.. >>>>> [ RES MEM : 2.783737 GB ] [ VIRT MEM : 12.625893 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 224.220277 s ] [ CPU TIME: 10350.540055 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 40960
* Number of threads for diagonalization 128
* Memory(Gb) 0.9878372773528099E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -263.3847179824 0.008576 0.717E-02
1 -263.4140349001 0.006776 0.206E-03
2 -263.4145087787 0.006718 0.131E-04
3 -263.4145457116 0.006773 0.830E-06
4 -263.4145483058 0.006782 0.662E-07
5 -263.4145485024 0.006789 0.513E-08
6 -263.4145485181 0.006792 0.388E-09
7 -263.4145485192 0.006792 0.253E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.814312 GB ] [ VIRT MEM : 12.676197 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 224.554773 s ] [ CPU TIME: 10393.356565 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.797836 GB ] [ VIRT MEM : 12.645916 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 224.557406 s ] [ CPU TIME: 10393.697478 s ] <<<<< ..
* Energy of state 1 -263.4145485192171
* S^2 of state 1 0.6792181077947027E-02
* Saved determinants 40960
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.798206 GB ] [ VIRT MEM : 12.645916 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 229.986320 s ] [ CPU TIME: 10571.952695 s ] <<<<< ..
* Number of generators 40960
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.798206 GB ] [ VIRT MEM : 12.645916 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 230.000861 s ] [ CPU TIME: 10573.535111 s ] <<<<< ..
* Number of selectors 40960
* pt2_n_tasks_max 5
* PT2 Energy denominator -263.4145485192171
.. >>>>> [ RES MEM : 2.798931 GB ] [ VIRT MEM : 12.645916 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 230.011488 s ] [ CPU TIME: 10574.894901 s ] <<<<< ..
* Number of generators 40960
* Number of comb teeth 100
.. >>>>> [ RES MEM : 2.798931 GB ] [ VIRT MEM : 12.645916 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 230.013360 s ] [ CPU TIME: 10575.135925 s ] <<<<< ..
* Number of selectors 40960
* pt2_n_tasks_max 5
* Number of tasks 47347
* Number of fragmented tasks 5292
* Number of threads for PT2 128
* Memory (Gb) 0.7963657870888710
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -263.554005 0.113E-02 0.814989 0.119E-01 0.025842 0.715E-04 6.6141
7 -263.554301 0.804E-03 0.819396 0.754E-02 0.025831 0.104E-03 8.0568
9 -263.553521 0.837E-03 0.812283 0.783E-02 0.025755 0.958E-04 9.4053
12 -263.553765 0.630E-03 0.813240 0.563E-02 0.025808 0.804E-04 10.5612
15 -263.553666 0.519E-03 0.813014 0.482E-02 0.025780 0.602E-04 11.9478
19 -263.553283 0.432E-03 0.811229 0.385E-02 0.025705 0.581E-04 13.3353
22 -263.553062 0.390E-03 0.809730 0.339E-02 0.025673 0.534E-04 14.3751
25 -263.553022 0.358E-03 0.809436 0.312E-02 0.025668 0.495E-04 15.3898
28 -263.552991 0.315E-03 0.808630 0.269E-02 0.025677 0.441E-04 16.6629
30 -263.553052 0.292E-03 0.809415 0.249E-02 0.025677 0.411E-04 17.7618
33 -263.553040 0.272E-03 0.809230 0.223E-02 0.025676 0.381E-04 18.8064
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
2.566638263426609E-002
-------
.. >>>>> [ RES MEM : 3.457676 GB ] [ VIRT MEM : 13.298019 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 249.647044 s ] [ CPU TIME: 13059.016526 s ] <<<<< ..
* Number of generators 40960
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.457676 GB ] [ VIRT MEM : 13.298019 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 249.649852 s ] [ CPU TIME: 13059.089740 s ] <<<<< ..
* Number of selectors 40960
* pt2_n_tasks_max 5
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8405821059241227
Summary at N_det = 40960
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.41454852
# PT2 -0.13840790 0.00027703
# rPT2 -0.13494437 0.00027010
#
# E+PT2 -263.55295642 0.00027703
# E+rPT2 -263.54949289 0.00027010
# ============ =============================
N_det = 40960
N_states = 1
* State 1
< S^2 > = 6.792181077947027E-003
E = -263.414548519217
Variance = 0.808522506322992 +/- 2.276098299833237E-003
PT norm = 0.160207311425746 +/- 1.194875416279808E-004
PT2 = -0.138407902461970 +/- 2.770307515129668E-004
rPT2 = -0.134944368661563 +/- 2.700983050662693E-004
E+PT2 = -263.552956421679 +/- 2.770307515129668E-004
E+rPT2 = -263.549492887879 +/- 2.700983050662693E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.082044170655
Ven = -1032.22100829110
Vee = 296.538742878298
Vecp = 0.000000000000000E+000
T = 263.185672722930
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1577 -263.59181329
-0.1865 -263.59430471
-0.2214 -263.59602818
-0.2599 -263.59646846
-0.3018 -263.59491304
-0.3450 -263.59220361
-0.3872 -263.58999214
=========== ===================
* Number of unique alpha determinants 14426
* Number of unique beta determinants 14426
.. >>>>> [ RES MEM : 3.463768 GB ] [ VIRT MEM : 13.298019 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 253.054628 s ] [ CPU TIME: 13228.453927 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 81920
* Number of threads for diagonalization 128
* Memory(Gb) 0.1906107775866985
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -263.4145485192 0.006792 0.518E-02
1 -263.4377496410 0.005654 0.109E-03
2 -263.4380809317 0.005558 0.699E-05
3 -263.4381020832 0.005561 0.497E-06
4 -263.4381036977 0.005552 0.392E-07
5 -263.4381038239 0.005551 0.346E-08
6 -263.4381038349 0.005551 0.351E-09
7 -263.4381038359 0.005551 0.330E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.543022 GB ] [ VIRT MEM : 13.397152 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 253.985874 s ] [ CPU TIME: 13347.355998 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.510071 GB ] [ VIRT MEM : 13.337574 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 253.990594 s ] [ CPU TIME: 13347.962036 s ] <<<<< ..
* Energy of state 1 -263.4381038359100
* S^2 of state 1 0.5551043494883090E-02
* Saved determinants 81920
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 3.468781 GB ] [ VIRT MEM : 13.298019 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 261.804108 s ] [ CPU TIME: 13527.377213 s ] <<<<< ..
* Number of generators 81920
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.468781 GB ] [ VIRT MEM : 13.298019 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 261.835282 s ] [ CPU TIME: 13531.065683 s ] <<<<< ..
* Number of selectors 81920
* pt2_n_tasks_max 9
* PT2 Energy denominator -263.4381038359100
.. >>>>> [ RES MEM : 3.480270 GB ] [ VIRT MEM : 13.307808 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 261.858883 s ] [ CPU TIME: 13534.086564 s ] <<<<< ..
* Number of generators 81920
* Number of comb teeth 100
.. >>>>> [ RES MEM : 3.480270 GB ] [ VIRT MEM : 13.307808 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 261.860915 s ] [ CPU TIME: 13534.347333 s ] <<<<< ..
* Number of selectors 81920
* pt2_n_tasks_max 9
* Number of tasks 96656
* Number of fragmented tasks 6255
* Number of threads for PT2 128
* Memory (Gb) 1.582347305119038
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -263.559321 0.779E-03 0.737222 0.531E-02 0.021415 0.249E-03 9.3356
4 -263.559981 0.909E-03 0.741829 0.603E-02 0.021503 0.197E-03 10.8159
5 -263.559638 0.766E-03 0.737185 0.647E-02 0.021498 0.149E-03 12.2579
6 -263.559939 0.699E-03 0.740672 0.610E-02 0.021517 0.120E-03 13.6070
7 -263.559495 0.768E-03 0.737152 0.652E-02 0.021458 0.116E-03 14.7907
8 -263.559729 0.719E-03 0.738162 0.583E-02 0.021508 0.114E-03 16.1564
10 -263.560028 0.794E-03 0.741064 0.626E-02 0.021536 0.115E-03 17.5768
12 -263.560107 0.703E-03 0.742552 0.569E-02 0.021528 0.992E-04 18.9992
14 -263.559744 0.657E-03 0.739512 0.541E-02 0.021488 0.889E-04 20.4257
17 -263.559111 0.557E-03 0.735197 0.440E-02 0.021393 0.823E-04 21.7765
19 -263.559162 0.499E-03 0.736556 0.408E-02 0.021381 0.732E-04 23.5817
21 -263.559254 0.486E-03 0.737525 0.402E-02 0.021389 0.697E-04 24.8859
24 -263.559034 0.446E-03 0.736520 0.361E-02 0.021346 0.657E-04 26.4604
27 -263.558943 0.440E-03 0.735995 0.349E-02 0.021331 0.651E-04 28.1792
28 -263.559081 0.447E-03 0.736952 0.350E-02 0.021352 0.664E-04 29.2153
30 -263.559022 0.414E-03 0.735878 0.314E-02 0.021357 0.623E-04 30.8238
32 -263.558993 0.409E-03 0.735341 0.318E-02 0.021360 0.594E-04 32.0218
34 -263.559136 0.406E-03 0.736586 0.317E-02 0.021376 0.585E-04 33.3109
37 -263.559141 0.376E-03 0.736459 0.293E-02 0.021382 0.544E-04 34.5048
40 -263.559112 0.348E-03 0.735962 0.275E-02 0.021384 0.503E-04 35.6425
42 -263.559100 0.333E-03 0.735730 0.263E-02 0.021384 0.479E-04 37.1017
45 -263.559073 0.325E-03 0.735500 0.252E-02 0.021380 0.473E-04 38.4879
48 -263.558994 0.317E-03 0.735197 0.244E-02 0.021363 0.461E-04 39.5652
51 -263.559209 0.307E-03 0.737101 0.233E-02 0.021387 0.453E-04 40.8469
54 -263.559113 0.295E-03 0.736181 0.225E-02 0.021378 0.431E-04 41.8612
58 -263.559090 0.288E-03 0.736386 0.221E-02 0.021368 0.419E-04 43.0449
62 -263.559109 0.262E-03 0.736348 0.204E-02 0.021374 0.377E-04 44.2028
68 -263.559098 0.253E-03 0.736097 0.193E-02 0.021375 0.365E-04 45.5372
71 -263.559133 0.241E-03 0.736565 0.184E-02 0.021375 0.349E-04 46.8089
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
2.138209455902281E-002
-------
.. >>>>> [ RES MEM : 4.683399 GB ] [ VIRT MEM : 14.570137 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 309.988681 s ] [ CPU TIME: 19632.199348 s ] <<<<< ..
* Number of generators 81920
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.683399 GB ] [ VIRT MEM : 14.570137 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 309.991694 s ] [ CPU TIME: 19632.208285 s ] <<<<< ..
* Number of selectors 81920
* pt2_n_tasks_max 9
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8611357230211583
Summary at N_det = 81920
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.43810384
# PT2 -0.12107358 0.00023745
# rPT2 -0.11853897 0.00023248
#
# E+PT2 -263.55917742 0.00023745
# E+rPT2 -263.55664281 0.00023248
# ============ =============================
N_det = 81920
N_states = 1
* State 1
< S^2 > = 5.551043494883090E-003
E = -263.438103835910
Variance = 0.736871090559602 +/- 1.823186079797995E-003
PT norm = 0.146226176039117 +/- 1.165658004383442E-004
PT2 = -0.121073582807898 +/- 2.374487222710001E-004
rPT2 = -0.118538971314326 +/- 2.324778587131171E-004
E+PT2 = -263.559177418718 +/- 2.374487222710001E-004
E+rPT2 = -263.556642807224 +/- 2.324778587131171E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.082044170655
Ven = -1032.18514020754
Vee = 296.469242553241
Vecp = 0.000000000000000E+000
T = 263.195749647737
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1349 -263.60830532
-0.1577 -263.59907205
-0.1865 -263.59748975
-0.2214 -263.59757717
-0.2599 -263.59746691
-0.3018 -263.59603333
-0.3450 -263.59367635
=========== ===================
* Number of unique alpha determinants 25184
* Number of unique beta determinants 25184
.. >>>>> [ RES MEM : 4.699146 GB ] [ VIRT MEM : 14.570137 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 332.040044 s ] [ CPU TIME: 19854.112716 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 163840
* Number of threads for diagonalization 128
* Memory(Gb) 0.3618249036371708
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -263.4381038359 0.005551 0.401E-02
1 -263.4573471806 0.005277 0.201E-03
2 -263.4576750624 0.005218 0.995E-05
3 -263.4577067587 0.005251 0.964E-06
4 -263.4577100159 0.005247 0.103E-06
5 -263.4577103545 0.005244 0.116E-07
6 -263.4577103924 0.005243 0.140E-08
7 -263.4577103966 0.005243 0.165E-09
8 -263.4577103971 0.005243 0.171E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.849731 GB ] [ VIRT MEM : 14.766926 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 486.713212 s ] [ CPU TIME: 20289.588527 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.776501 GB ] [ VIRT MEM : 14.648754 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 486.724011 s ] [ CPU TIME: 20290.975069 s ] <<<<< ..
* Energy of state 1 -263.4577103971287
* S^2 of state 1 0.5242602892976777E-02
* Saved determinants 163840
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 4.691654 GB ] [ VIRT MEM : 14.570137 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 492.109688 s ] [ CPU TIME: 20439.496117 s ] <<<<< ..
* Number of generators 163840
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.694702 GB ] [ VIRT MEM : 14.571369 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 492.204910 s ] [ CPU TIME: 20451.682755 s ] <<<<< ..
* Number of selectors 163840
* pt2_n_tasks_max 17
* PT2 Energy denominator -263.4577103971287
.. >>>>> [ RES MEM : 4.717091 GB ] [ VIRT MEM : 14.591885 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 492.257851 s ] [ CPU TIME: 20458.457576 s ] <<<<< ..
* Number of generators 163840
* Number of comb teeth 100
.. >>>>> [ RES MEM : 4.717091 GB ] [ VIRT MEM : 14.591885 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 492.260270 s ] [ CPU TIME: 20458.765721 s ] <<<<< ..
* Number of selectors 163840
* pt2_n_tasks_max 17
* Number of tasks 189898
* Number of fragmented tasks 7074
* Number of threads for PT2 128
* Memory (Gb) 3.154310341179371
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -263.562171 0.452E-03 0.651663 0.364E-02 0.017875 0.163E-03 33.4648
4 -263.563079 0.104E-02 0.656499 0.586E-02 0.018047 0.223E-03 38.4259
5 -263.563198 0.781E-03 0.656944 0.435E-02 0.018076 0.173E-03 42.9327
6 -263.563292 0.632E-03 0.658095 0.304E-02 0.018077 0.140E-03 47.8598
7 -263.563579 0.578E-03 0.661425 0.424E-02 0.018095 0.118E-03 51.1665
8 -263.563661 0.547E-03 0.663381 0.436E-02 0.018080 0.105E-03 55.6352
9 -263.563395 0.532E-03 0.662200 0.412E-02 0.018028 0.998E-04 59.2308
10 -263.563424 0.500E-03 0.662822 0.381E-02 0.018026 0.928E-04 60.9460
12 -263.563363 0.413E-03 0.663257 0.321E-02 0.017994 0.822E-04 64.7403
13 -263.563041 0.506E-03 0.661117 0.377E-02 0.017944 0.908E-04 66.6713
14 -263.563262 0.519E-03 0.663202 0.391E-02 0.017966 0.873E-04 69.6552
15 -263.563128 0.479E-03 0.661917 0.375E-02 0.017949 0.815E-04 71.3430
17 -263.563352 0.555E-03 0.663676 0.415E-02 0.017978 0.888E-04 73.1080
18 -263.563574 0.532E-03 0.664391 0.375E-02 0.018028 0.919E-04 74.9616
19 -263.563507 0.501E-03 0.664195 0.347E-02 0.018012 0.882E-04 78.6255
20 -263.563339 0.505E-03 0.663422 0.339E-02 0.017977 0.908E-04 81.1465
22 -263.563492 0.522E-03 0.663777 0.333E-02 0.018016 0.949E-04 83.3074
23 -263.563550 0.500E-03 0.664676 0.326E-02 0.018016 0.912E-04 84.6655
24 -263.563662 0.492E-03 0.665604 0.326E-02 0.018029 0.882E-04 86.9576
25 -263.563535 0.488E-03 0.664437 0.334E-02 0.018016 0.856E-04 88.0070
26 -263.563392 0.487E-03 0.663444 0.334E-02 0.017993 0.838E-04 89.3322
27 -263.563362 0.469E-03 0.663381 0.321E-02 0.017984 0.811E-04 92.3452
28 -263.563488 0.470E-03 0.664436 0.327E-02 0.017998 0.794E-04 95.9373
29 -263.563495 0.450E-03 0.664775 0.308E-02 0.017990 0.758E-04 97.6111
30 -263.563662 0.468E-03 0.666086 0.326E-02 0.018013 0.757E-04 100.6440
32 -263.563668 0.439E-03 0.666212 0.307E-02 0.018012 0.709E-04 104.0963
34 -263.563621 0.454E-03 0.665903 0.327E-02 0.018003 0.701E-04 107.8278
36 -263.563673 0.446E-03 0.666120 0.324E-02 0.018015 0.681E-04 110.0121
37 -263.563683 0.434E-03 0.666274 0.315E-02 0.018014 0.662E-04 111.4854
39 -263.563544 0.416E-03 0.665367 0.302E-02 0.017991 0.641E-04 113.3233
41 -263.563502 0.400E-03 0.665405 0.290E-02 0.017979 0.616E-04 117.2735
42 -263.563753 0.465E-03 0.667379 0.346E-02 0.018012 0.689E-04 118.4136
43 -263.563765 0.455E-03 0.667372 0.337E-02 0.018016 0.674E-04 119.9597
45 -263.563823 0.445E-03 0.668018 0.333E-02 0.018020 0.657E-04 122.2643
47 -263.563787 0.423E-03 0.667661 0.313E-02 0.018017 0.632E-04 124.0182
48 -263.563788 0.409E-03 0.667755 0.301E-02 0.018015 0.612E-04 125.3154
50 -263.563905 0.405E-03 0.668640 0.300E-02 0.018031 0.601E-04 127.4716
52 -263.563973 0.394E-03 0.669142 0.291E-02 0.018040 0.583E-04 129.2289
53 -263.563988 0.387E-03 0.669264 0.286E-02 0.018042 0.572E-04 132.6614
58 -263.563997 0.354E-03 0.669366 0.265E-02 0.018044 0.519E-04 134.4627
61 -263.563993 0.350E-03 0.669532 0.259E-02 0.018039 0.517E-04 136.4143
63 -263.564047 0.339E-03 0.669995 0.252E-02 0.018045 0.499E-04 138.1370
65 -263.563996 0.333E-03 0.669429 0.249E-02 0.018042 0.487E-04 139.4894
68 -263.563945 0.322E-03 0.669150 0.240E-02 0.018033 0.471E-04 140.6869
69 -263.563957 0.317E-03 0.669378 0.238E-02 0.018032 0.464E-04 141.9600
71 -263.564019 0.314E-03 0.670087 0.237E-02 0.018036 0.454E-04 143.5448
73 -263.564022 0.308E-03 0.670214 0.233E-02 0.018034 0.447E-04 144.8699
74 -263.563993 0.298E-03 0.669943 0.224E-02 0.018031 0.434E-04 146.0796
77 -263.564010 0.290E-03 0.670012 0.217E-02 0.018034 0.424E-04 148.8255
79 -263.563931 0.290E-03 0.669364 0.217E-02 0.018025 0.422E-04 150.1947
80 -263.563934 0.286E-03 0.669303 0.214E-02 0.018027 0.417E-04 152.0340
83 -263.563876 0.274E-03 0.668768 0.205E-02 0.018021 0.400E-04 153.1577
85 -263.563864 0.270E-03 0.668707 0.203E-02 0.018019 0.393E-04 155.2276
87 -263.563845 0.265E-03 0.668583 0.199E-02 0.018016 0.385E-04 157.2603
91 -263.563922 0.262E-03 0.669141 0.196E-02 0.018027 0.383E-04 159.6592
93 -263.563905 0.258E-03 0.669027 0.193E-02 0.018024 0.377E-04 162.7000
97 -263.563959 0.250E-03 0.669495 0.189E-02 0.018030 0.362E-04 163.8679
98 -263.563945 0.248E-03 0.669422 0.188E-02 0.018028 0.359E-04 165.1324
103 -263.563907 0.242E-03 0.669113 0.184E-02 0.018023 0.349E-04 167.1278
104 -263.563903 0.243E-03 0.669035 0.184E-02 0.018023 0.349E-04 168.3625
106 -263.563885 0.239E-03 0.668960 0.181E-02 0.018020 0.343E-04 169.8887
110 -263.563873 0.232E-03 0.668959 0.177E-02 0.018017 0.334E-04 171.3845
112 -263.563819 0.231E-03 0.668466 0.177E-02 0.018011 0.330E-04 172.6209
114 -263.563804 0.230E-03 0.668357 0.175E-02 0.018009 0.328E-04 174.0667
115 -263.563804 0.230E-03 0.668338 0.175E-02 0.018010 0.328E-04 175.5667
120 -263.563826 0.222E-03 0.668348 0.169E-02 0.018016 0.318E-04 177.7660
123 -263.563788 0.222E-03 0.668028 0.169E-02 0.018011 0.317E-04 179.9529
124 -263.563797 0.221E-03 0.668090 0.168E-02 0.018013 0.315E-04 181.3070
125 -263.563777 0.218E-03 0.667891 0.166E-02 0.018011 0.311E-04 182.3811
127 -263.563783 0.218E-03 0.667948 0.165E-02 0.018011 0.312E-04 183.6368
129 -263.563773 0.215E-03 0.667905 0.163E-02 0.018009 0.307E-04 185.0258
131 -263.563770 0.212E-03 0.667908 0.161E-02 0.018009 0.303E-04 186.1178
135 -263.563740 0.201E-03 0.667694 0.153E-02 0.018004 0.288E-04 187.1786
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.800376352974364E-002
-------
.. >>>>> [ RES MEM : 4.843365 GB ] [ VIRT MEM : 14.645496 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 680.518932 s ] [ CPU TIME: 44446.245307 s ] <<<<< ..
* Number of generators 163840
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.843365 GB ] [ VIRT MEM : 14.645496 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 680.522237 s ] [ CPU TIME: 44446.248538 s ] <<<<< ..
* Number of selectors 163840
* pt2_n_tasks_max 17
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8787282442529553
Summary at N_det = 163840
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.45771040
# PT2 -0.10602994 0.00020119
# rPT2 -0.10415476 0.00019763
#
# E+PT2 -263.56374033 0.00020119
# E+rPT2 -263.56186516 0.00019763
# ============ =============================
N_det = 163840
N_states = 1
* State 1
< S^2 > = 5.242602892976777E-003
E = -263.457710397129
Variance = 0.667694203279395 +/- 1.529318475279184E-003
PT norm = 0.134178103764152 +/- 1.073951457950856E-004
PT2 = -0.106029935585448 +/- 2.011909602565889E-004
rPT2 = -0.104154757952769 +/- 1.976328255987932E-004
E+PT2 = -263.563740332714 +/- 2.011909602565889E-004
E+rPT2 = -263.561865155081 +/- 1.976328255987932E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.082044170655
Ven = -1032.19912865198
Vee = 296.433311233085
Vecp = 0.000000000000000E+000
T = 263.226062851110
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1185 -263.59967969
-0.1349 -263.60399819
-0.1577 -263.60012453
-0.1865 -263.59860517
-0.2214 -263.59831700
-0.2599 -263.59804112
-0.3018 -263.59676680
=========== ===================
* Number of unique alpha determinants 43459
* Number of unique beta determinants 43462
.. >>>>> [ RES MEM : 4.963078 GB ] [ VIRT MEM : 14.753098 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 726.321070 s ] [ CPU TIME: 44713.770250 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 327680
* Number of threads for diagonalization 128
* Memory(Gb) 0.6872571073472500
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -263.4577103971 0.005243 0.332E-02
1 -263.4746272228 0.005092 0.165E-03
2 -263.4749006218 0.005052 0.855E-05
3 -263.4749286641 0.005086 0.952E-06
4 -263.4749318540 0.005089 0.121E-06
5 -263.4749322645 0.005089 0.161E-07
6 -263.4749323208 0.005089 0.225E-08
7 -263.4749323279 0.005088 0.287E-09
8 -263.4749323288 0.005088 0.338E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 5.259762 GB ] [ VIRT MEM : 15.145199 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1105.828743 s ] [ CPU TIME: 45416.133788 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.956993 GB ] [ VIRT MEM : 14.753098 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1105.864696 s ] [ CPU TIME: 45420.735658 s ] <<<<< ..
* Energy of state 1 -263.4749323288215
* S^2 of state 1 0.5087518657235173E-02
* Saved determinants 327680
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 4.950912 GB ] [ VIRT MEM : 14.753098 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1114.973702 s ] [ CPU TIME: 45620.678338 s ] <<<<< ..
* Number of generators 327680
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.956921 GB ] [ VIRT MEM : 14.753098 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1115.192325 s ] [ CPU TIME: 45645.957115 s ] <<<<< ..
* Number of selectors 327680
* pt2_n_tasks_max 33
* PT2 Energy denominator -263.4749323288215
.. >>>>> [ RES MEM : 4.999821 GB ] [ VIRT MEM : 14.793144 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1115.327470 s ] [ CPU TIME: 45663.255121 s ] <<<<< ..
* Number of generators 327680
* Number of comb teeth 100
.. >>>>> [ RES MEM : 5.001106 GB ] [ VIRT MEM : 14.793144 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1115.343602 s ] [ CPU TIME: 45665.319922 s ] <<<<< ..
* Number of selectors 327680
* pt2_n_tasks_max 33
* Number of tasks 369944
* Number of fragmented tasks 7899
* Number of threads for PT2 128
* Memory (Gb) 6.298236413300037
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -263.564558 0.194E-02 0.582172 0.162E-01 0.014701 0.258E-03 72.8287
4 -263.566569 0.255E-02 0.600798 0.231E-01 0.014919 0.290E-03 84.4305
5 -263.566906 0.196E-02 0.602338 0.175E-01 0.014986 0.230E-03 94.0956
6 -263.566494 0.166E-02 0.598331 0.150E-01 0.014949 0.189E-03 105.1992
7 -263.566874 0.145E-02 0.599232 0.127E-01 0.015041 0.185E-03 112.1230
8 -263.566712 0.129E-02 0.596956 0.114E-01 0.015042 0.162E-03 121.5517
9 -263.567190 0.126E-02 0.601366 0.109E-01 0.015087 0.158E-03 130.7208
10 -263.567300 0.113E-02 0.601827 0.985E-02 0.015109 0.142E-03 132.7393
11 -263.567636 0.107E-02 0.603918 0.913E-02 0.015167 0.136E-03 135.7995
12 -263.567596 0.967E-03 0.603358 0.826E-02 0.015167 0.124E-03 142.2006
13 -263.567795 0.897E-03 0.605722 0.790E-02 0.015179 0.113E-03 145.6968
14 -263.567999 0.862E-03 0.607381 0.760E-02 0.015204 0.107E-03 150.9108
15 -263.567892 0.809E-03 0.606597 0.711E-02 0.015190 0.100E-03 155.9821
17 -263.567946 0.702E-03 0.607156 0.611E-02 0.015191 0.900E-04 158.7794
18 -263.567925 0.661E-03 0.607046 0.575E-02 0.015184 0.850E-04 162.5522
19 -263.568001 0.630E-03 0.607242 0.544E-02 0.015202 0.822E-04 169.2128
20 -263.567977 0.598E-03 0.606428 0.514E-02 0.015212 0.803E-04 176.4334
21 -263.568059 0.575E-03 0.607164 0.494E-02 0.015219 0.766E-04 177.9750
22 -263.568345 0.649E-03 0.608992 0.527E-02 0.015264 0.889E-04 180.6949
23 -263.568315 0.620E-03 0.608543 0.505E-02 0.015264 0.849E-04 183.4555
24 -263.568289 0.594E-03 0.608368 0.484E-02 0.015261 0.814E-04 186.9858
25 -263.568415 0.579E-03 0.609213 0.470E-02 0.015281 0.793E-04 189.3552
26 -263.568379 0.557E-03 0.609056 0.451E-02 0.015273 0.765E-04 190.8627
27 -263.568363 0.536E-03 0.608405 0.439E-02 0.015282 0.741E-04 197.1001
28 -263.568369 0.517E-03 0.608844 0.429E-02 0.015272 0.717E-04 203.5986
29 -263.568453 0.499E-03 0.609198 0.406E-02 0.015291 0.708E-04 207.3769
30 -263.568434 0.482E-03 0.609169 0.392E-02 0.015286 0.686E-04 213.0351
31 -263.568374 0.478E-03 0.608725 0.387E-02 0.015279 0.681E-04 215.2018
32 -263.568531 0.489E-03 0.610190 0.403E-02 0.015296 0.683E-04 218.2058
33 -263.568626 0.483E-03 0.611202 0.403E-02 0.015303 0.665E-04 221.2596
34 -263.568565 0.475E-03 0.610502 0.396E-02 0.015300 0.647E-04 227.6888
36 -263.568415 0.451E-03 0.609661 0.378E-02 0.015273 0.615E-04 230.2201
37 -263.568423 0.439E-03 0.609953 0.369E-02 0.015269 0.599E-04 231.6339
38 -263.568436 0.429E-03 0.610157 0.357E-02 0.015269 0.588E-04 232.9393
39 -263.568330 0.431E-03 0.609335 0.358E-02 0.015255 0.590E-04 234.3520
40 -263.568368 0.430E-03 0.609425 0.354E-02 0.015264 0.592E-04 237.2348
41 -263.568340 0.414E-03 0.609229 0.343E-02 0.015260 0.564E-04 240.6515
42 -263.568346 0.404E-03 0.609115 0.335E-02 0.015264 0.552E-04 244.8843
43 -263.568272 0.402E-03 0.608448 0.334E-02 0.015257 0.544E-04 248.4109
45 -263.568366 0.394E-03 0.609386 0.328E-02 0.015265 0.533E-04 252.1360
47 -263.568387 0.387E-03 0.609671 0.323E-02 0.015266 0.523E-04 256.0528
48 -263.568424 0.384E-03 0.609743 0.319E-02 0.015276 0.523E-04 257.2236
49 -263.568510 0.386E-03 0.610278 0.317E-02 0.015291 0.533E-04 260.0955
50 -263.568473 0.378E-03 0.609992 0.308E-02 0.015285 0.523E-04 262.4267
51 -263.568569 0.382E-03 0.610823 0.314E-02 0.015297 0.527E-04 264.2752
52 -263.568571 0.375E-03 0.610633 0.308E-02 0.015301 0.518E-04 266.2063
53 -263.568566 0.368E-03 0.610602 0.302E-02 0.015300 0.507E-04 267.5983
54 -263.568454 0.378E-03 0.609778 0.308E-02 0.015284 0.523E-04 269.0731
55 -263.568380 0.378E-03 0.609122 0.309E-02 0.015275 0.520E-04 270.7693
56 -263.568368 0.372E-03 0.609222 0.304E-02 0.015270 0.513E-04 272.4744
58 -263.568451 0.371E-03 0.609827 0.302E-02 0.015282 0.512E-04 274.5633
60 -263.568440 0.359E-03 0.609839 0.292E-02 0.015279 0.496E-04 276.3709
61 -263.568415 0.356E-03 0.609693 0.290E-02 0.015276 0.490E-04 277.6091
62 -263.568375 0.352E-03 0.609350 0.287E-02 0.015271 0.485E-04 279.2485
63 -263.568326 0.350E-03 0.608877 0.286E-02 0.015266 0.480E-04 282.1615
67 -263.568341 0.332E-03 0.608660 0.267E-02 0.015274 0.462E-04 284.1099
68 -263.568390 0.331E-03 0.608990 0.265E-02 0.015282 0.462E-04 286.6262
69 -263.568361 0.328E-03 0.608686 0.263E-02 0.015279 0.456E-04 287.7014
71 -263.568360 0.325E-03 0.608701 0.259E-02 0.015279 0.454E-04 290.8123
73 -263.568368 0.320E-03 0.608633 0.255E-02 0.015282 0.446E-04 292.0089
74 -263.568313 0.314E-03 0.608293 0.248E-02 0.015274 0.443E-04 294.2673
76 -263.568320 0.324E-03 0.608208 0.254E-02 0.015277 0.457E-04 296.6530
77 -263.568374 0.326E-03 0.608507 0.256E-02 0.015287 0.457E-04 298.7159
78 -263.568365 0.322E-03 0.608376 0.253E-02 0.015287 0.451E-04 299.8826
80 -263.568447 0.353E-03 0.609029 0.273E-02 0.015297 0.500E-04 302.5481
81 -263.568412 0.351E-03 0.608748 0.271E-02 0.015293 0.495E-04 303.8748
82 -263.568418 0.346E-03 0.608779 0.267E-02 0.015295 0.490E-04 305.5611
84 -263.568461 0.347E-03 0.609212 0.268E-02 0.015298 0.490E-04 307.5345
85 -263.568484 0.343E-03 0.609415 0.265E-02 0.015300 0.485E-04 308.9104
86 -263.568461 0.340E-03 0.609225 0.263E-02 0.015298 0.480E-04 310.4740
87 -263.568424 0.338E-03 0.608937 0.261E-02 0.015293 0.477E-04 312.6279
89 -263.568426 0.331E-03 0.608925 0.256E-02 0.015294 0.467E-04 314.1769
90 -263.568423 0.328E-03 0.608817 0.253E-02 0.015295 0.462E-04 315.2794
91 -263.568342 0.329E-03 0.608258 0.255E-02 0.015283 0.462E-04 317.0130
92 -263.568359 0.326E-03 0.608378 0.252E-02 0.015285 0.457E-04 318.2944
93 -263.568358 0.322E-03 0.608375 0.249E-02 0.015285 0.452E-04 322.7239
97 -263.568336 0.310E-03 0.608264 0.240E-02 0.015281 0.435E-04 324.2958
100 -263.568259 0.306E-03 0.607549 0.239E-02 0.015273 0.427E-04 325.4778
101 -263.568206 0.308E-03 0.607135 0.240E-02 0.015266 0.428E-04 327.4112
103 -263.568181 0.302E-03 0.606989 0.236E-02 0.015261 0.421E-04 329.4106
104 -263.568202 0.300E-03 0.607089 0.234E-02 0.015265 0.419E-04 331.1815
105 -263.568234 0.299E-03 0.607298 0.232E-02 0.015270 0.418E-04 333.3262
109 -263.568279 0.299E-03 0.607565 0.232E-02 0.015277 0.416E-04 335.0987
111 -263.568232 0.297E-03 0.607205 0.230E-02 0.015271 0.413E-04 337.7339
113 -263.568207 0.292E-03 0.606987 0.227E-02 0.015268 0.407E-04 339.7142
114 -263.568233 0.290E-03 0.607200 0.226E-02 0.015271 0.404E-04 341.7999
115 -263.568262 0.289E-03 0.607365 0.224E-02 0.015276 0.404E-04 342.9641
119 -263.568287 0.289E-03 0.607551 0.223E-02 0.015280 0.404E-04 345.6723
120 -263.568288 0.287E-03 0.607535 0.221E-02 0.015280 0.400E-04 347.3648
122 -263.568313 0.285E-03 0.607720 0.220E-02 0.015284 0.398E-04 349.3815
123 -263.568320 0.283E-03 0.607794 0.218E-02 0.015285 0.395E-04 350.9963
124 -263.568302 0.281E-03 0.607671 0.216E-02 0.015282 0.393E-04 354.1202
126 -263.568300 0.278E-03 0.607609 0.213E-02 0.015284 0.390E-04 356.8178
128 -263.568311 0.274E-03 0.607732 0.210E-02 0.015284 0.384E-04 358.2583
131 -263.568279 0.270E-03 0.607603 0.208E-02 0.015278 0.379E-04 361.1524
135 -263.568313 0.265E-03 0.607825 0.204E-02 0.015283 0.371E-04 363.3641
137 -263.568289 0.262E-03 0.607636 0.202E-02 0.015280 0.367E-04 365.4922
139 -263.568281 0.259E-03 0.607629 0.199E-02 0.015278 0.362E-04 367.3711
142 -263.568291 0.253E-03 0.607689 0.194E-02 0.015280 0.355E-04 369.5956
143 -263.568306 0.251E-03 0.607824 0.193E-02 0.015281 0.353E-04 371.1211
144 -263.568331 0.251E-03 0.608056 0.193E-02 0.015284 0.351E-04 372.7986
147 -263.568308 0.249E-03 0.607940 0.191E-02 0.015280 0.349E-04 374.8575
149 -263.568296 0.247E-03 0.607831 0.189E-02 0.015279 0.348E-04 377.5867
151 -263.568315 0.246E-03 0.607973 0.188E-02 0.015282 0.346E-04 379.0667
152 -263.568291 0.245E-03 0.607800 0.187E-02 0.015278 0.346E-04 380.4377
153 -263.568290 0.244E-03 0.607791 0.186E-02 0.015278 0.343E-04 381.6123
154 -263.568271 0.243E-03 0.607635 0.186E-02 0.015275 0.342E-04 383.3226
155 -263.568322 0.244E-03 0.607890 0.185E-02 0.015285 0.344E-04 384.6611
157 -263.568326 0.242E-03 0.607935 0.184E-02 0.015285 0.342E-04 386.3777
159 -263.568300 0.240E-03 0.607688 0.183E-02 0.015283 0.340E-04 388.2528
160 -263.568321 0.240E-03 0.607883 0.183E-02 0.015285 0.338E-04 389.8661
163 -263.568306 0.237E-03 0.607741 0.181E-02 0.015283 0.334E-04 392.2928
165 -263.568225 0.235E-03 0.607120 0.179E-02 0.015272 0.331E-04 393.9233
167 -263.568233 0.232E-03 0.607220 0.177E-02 0.015273 0.327E-04 394.9354
169 -263.568236 0.230E-03 0.607256 0.175E-02 0.015273 0.323E-04 396.6456
170 -263.568298 0.237E-03 0.607729 0.181E-02 0.015281 0.332E-04 398.2424
171 -263.568307 0.235E-03 0.607731 0.180E-02 0.015284 0.331E-04 399.7465
172 -263.568322 0.235E-03 0.607891 0.179E-02 0.015285 0.330E-04 401.2536
174 -263.568292 0.231E-03 0.607647 0.177E-02 0.015281 0.324E-04 402.5216
175 -263.568291 0.230E-03 0.607625 0.176E-02 0.015281 0.322E-04 403.5528
176 -263.568323 0.231E-03 0.607898 0.177E-02 0.015285 0.323E-04 404.5566
177 -263.568344 0.230E-03 0.608090 0.177E-02 0.015287 0.322E-04 405.9589
180 -263.568349 0.231E-03 0.608099 0.177E-02 0.015289 0.324E-04 407.4527
182 -263.568304 0.230E-03 0.607732 0.177E-02 0.015283 0.323E-04 409.7102
186 -263.568328 0.227E-03 0.607873 0.174E-02 0.015287 0.319E-04 410.7957
188 -263.568371 0.227E-03 0.608183 0.174E-02 0.015294 0.320E-04 412.6782
190 -263.568394 0.226E-03 0.608308 0.172E-02 0.015298 0.319E-04 414.5079
191 -263.568411 0.225E-03 0.608428 0.172E-02 0.015300 0.319E-04 415.5952
193 -263.568363 0.217E-03 0.608073 0.166E-02 0.015293 0.305E-04 417.3165
194 -263.568366 0.216E-03 0.608118 0.165E-02 0.015293 0.303E-04 418.5037
197 -263.568388 0.213E-03 0.608289 0.163E-02 0.015296 0.299E-04 419.8152
198 -263.568383 0.212E-03 0.608252 0.162E-02 0.015296 0.298E-04 421.1793
199 -263.568367 0.212E-03 0.608138 0.162E-02 0.015293 0.297E-04 422.4610
204 -263.568324 0.210E-03 0.607733 0.161E-02 0.015289 0.294E-04 423.8012
206 -263.568298 0.209E-03 0.607536 0.160E-02 0.015285 0.292E-04 424.9246
207 -263.568289 0.208E-03 0.607484 0.160E-02 0.015284 0.291E-04 426.7177
210 -263.568298 0.206E-03 0.607555 0.158E-02 0.015285 0.288E-04 427.7997
213 -263.568325 0.200E-03 0.607730 0.154E-02 0.015289 0.281E-04 429.2415
216 -263.568336 0.200E-03 0.607774 0.153E-02 0.015291 0.280E-04 432.1822
218 -263.568349 0.198E-03 0.607880 0.152E-02 0.015293 0.278E-04 433.6492
220 -263.568350 0.197E-03 0.607857 0.151E-02 0.015294 0.276E-04 435.9234
224 -263.568362 0.194E-03 0.607988 0.148E-02 0.015295 0.272E-04 438.6880
228 -263.568313 0.191E-03 0.607574 0.146E-02 0.015289 0.270E-04 439.8846
230 -263.568331 0.190E-03 0.607686 0.145E-02 0.015292 0.270E-04 441.8800
232 -263.568326 0.189E-03 0.607651 0.144E-02 0.015291 0.268E-04 443.5031
235 -263.568350 0.189E-03 0.607878 0.144E-02 0.015294 0.267E-04 444.9193
236 -263.568364 0.189E-03 0.607989 0.144E-02 0.015296 0.266E-04 446.0135
241 -263.568345 0.186E-03 0.607858 0.142E-02 0.015293 0.262E-04 448.0718
244 -263.568337 0.183E-03 0.607810 0.140E-02 0.015291 0.259E-04 449.8567
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.529349022712399E-002
-------
.. >>>>> [ RES MEM : 5.316086 GB ] [ VIRT MEM : 15.092323 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1567.193569 s ] [ CPU TIME: 103239.105641 s ] <<<<< ..
* Number of generators 327680
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.316086 GB ] [ VIRT MEM : 15.092323 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1567.200503 s ] [ CPU TIME: 103239.112451 s ] <<<<< ..
* Number of selectors 327680
* pt2_n_tasks_max 33
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8934961969878465
Summary at N_det = 327680
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.47493233
# PT2 -0.09341940 0.00018231
# rPT2 -0.09201221 0.00017956
#
# E+PT2 -263.56835173 0.00018231
# E+rPT2 -263.56694454 0.00017956
# ============ =============================
N_det = 327680
N_states = 1
* State 1
< S^2 > = 5.087518657235173E-003
E = -263.474932328822
Variance = 0.607925641002850 +/- 1.394675023078074E-003
PT norm = 0.123666851771702 +/- 1.038571724014820E-004
PT2 = -9.341940154061672E-002 +/- 1.823092959302916E-004
rPT2 = -9.201221365037861E-002 +/- 1.795631486709410E-004
E+PT2 = -263.568351730362 +/- 1.823092959302916E-004
E+rPT2 = -263.566944542472 +/- 1.795631486709410E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.082044170655
Ven = -1032.20739362444
Vee = 296.398556377311
Vecp = 0.000000000000000E+000
T = 263.251860747656
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1042 -263.60543447
-0.1185 -263.60247560
-0.1349 -263.60398007
-0.1577 -263.60131063
-0.1865 -263.59977901
-0.2214 -263.59921772
-0.2599 -263.59878343
=========== ===================
* Number of unique alpha determinants 75428
* Number of unique beta determinants 75423
.. >>>>> [ RES MEM : 5.568874 GB ] [ VIRT MEM : 15.338078 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1678.768278 s ] [ CPU TIME: 103530.051185 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 655360
* Number of threads for diagonalization 128
* Memory(Gb) 1.314028907567263
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -263.4749323288 0.005088 0.285E-02
1 -263.4902072869 0.005023 0.589E-04
2 -263.4903955632 0.005006 0.498E-05
3 -263.4904120747 0.005031 0.877E-06
4 -263.4904147223 0.005040 0.135E-06
5 -263.4904151673 0.005042 0.215E-07
6 -263.4904152366 0.005044 0.279E-08
7 -263.4904152463 0.005044 0.344E-09
8 -263.4904152475 0.005044 0.428E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 6.153393 GB ] [ VIRT MEM : 16.099442 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2680.255160 s ] [ CPU TIME: 105252.205874 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.547890 GB ] [ VIRT MEM : 15.316715 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2680.311602 s ] [ CPU TIME: 105259.434035 s ] <<<<< ..
* Energy of state 1 -263.4904152474816
* S^2 of state 1 0.5043695119825456E-02
* Saved determinants 655360
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 5.535080 GB ] [ VIRT MEM : 15.316715 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2689.256252 s ] [ CPU TIME: 105474.117575 s ] <<<<< ..
* Number of generators 655357
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.496597 GB ] [ VIRT MEM : 15.262833 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2689.632408 s ] [ CPU TIME: 105517.991488 s ] <<<<< ..
* Number of selectors 655357
* pt2_n_tasks_max 66
* PT2 Energy denominator -263.4904152474816
.. >>>>> [ RES MEM : 5.574902 GB ] [ VIRT MEM : 15.341454 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2689.859026 s ] [ CPU TIME: 105546.995429 s ] <<<<< ..
* Number of generators 655357
* Number of comb teeth 100
.. >>>>> [ RES MEM : 5.574902 GB ] [ VIRT MEM : 15.341454 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2689.868125 s ] [ CPU TIME: 105548.161329 s ] <<<<< ..
* Number of selectors 655357
* pt2_n_tasks_max 66
* Number of tasks 738896
* Number of fragmented tasks 8769
* Number of threads for PT2 128
* Memory (Gb) 12.58615477155894
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -263.570801 0.358E-02 0.536167 0.272E-01 0.012781 0.488E-03 156.9963
4 -263.571280 0.246E-02 0.536270 0.183E-01 0.012915 0.356E-03 180.5362
5 -263.570736 0.192E-02 0.533437 0.142E-01 0.012806 0.286E-03 198.8159
6 -263.570402 0.156E-02 0.531599 0.110E-01 0.012751 0.238E-03 219.3841
7 -263.570743 0.135E-02 0.533970 0.952E-02 0.012799 0.205E-03 232.7579
8 -263.570891 0.116E-02 0.536571 0.836E-02 0.012793 0.177E-03 254.2503
9 -263.570771 0.104E-02 0.536216 0.742E-02 0.012769 0.161E-03 270.4855
10 -263.570945 0.947E-03 0.537364 0.667E-02 0.012799 0.149E-03 271.9032
11 -263.571338 0.955E-03 0.541241 0.723E-02 0.012839 0.142E-03 276.3279
12 -263.570970 0.954E-03 0.538749 0.713E-02 0.012786 0.140E-03 286.9508
13 -263.570881 0.882E-03 0.538519 0.660E-02 0.012763 0.131E-03 291.5281
14 -263.570844 0.816E-03 0.538025 0.615E-02 0.012761 0.121E-03 302.4707
15 -263.571099 0.769E-03 0.540428 0.594E-02 0.012785 0.111E-03 310.7887
17 -263.571036 0.677E-03 0.539950 0.528E-02 0.012778 0.978E-04 316.5699
18 -263.571132 0.626E-03 0.540628 0.482E-02 0.012789 0.921E-04 322.9914
19 -263.570951 0.620E-03 0.538847 0.490E-02 0.012772 0.887E-04 336.4366
20 -263.570995 0.589E-03 0.538967 0.465E-02 0.012785 0.850E-04 347.3706
21 -263.571036 0.573E-03 0.539225 0.454E-02 0.012789 0.817E-04 350.7803
22 -263.571227 0.579E-03 0.541067 0.471E-02 0.012809 0.806E-04 356.7531
23 -263.571568 0.652E-03 0.543875 0.532E-02 0.012853 0.889E-04 360.4381
24 -263.571469 0.632E-03 0.542895 0.518E-02 0.012844 0.861E-04 367.0932
25 -263.571551 0.612E-03 0.543636 0.502E-02 0.012852 0.829E-04 370.4347
26 -263.571351 0.622E-03 0.542201 0.504E-02 0.012822 0.851E-04 372.9204
27 -263.571512 0.615E-03 0.543940 0.509E-02 0.012834 0.831E-04 385.6271
28 -263.571470 0.594E-03 0.543619 0.491E-02 0.012830 0.802E-04 395.9671
29 -263.571606 0.593E-03 0.544855 0.495E-02 0.012845 0.786E-04 405.3070
30 -263.571743 0.592E-03 0.545984 0.492E-02 0.012864 0.782E-04 415.2138
31 -263.571800 0.575E-03 0.546770 0.483E-02 0.012865 0.757E-04 418.3463
32 -263.571956 0.578E-03 0.547714 0.477E-02 0.012892 0.779E-04 425.2310
33 -263.571878 0.568E-03 0.547353 0.470E-02 0.012877 0.759E-04 430.0097
34 -263.571865 0.551E-03 0.547484 0.457E-02 0.012871 0.739E-04 441.1666
35 -263.571870 0.535E-03 0.547507 0.443E-02 0.012870 0.718E-04 444.6318
36 -263.571742 0.532E-03 0.546422 0.443E-02 0.012854 0.702E-04 447.7905
37 -263.571822 0.524E-03 0.546886 0.433E-02 0.012867 0.695E-04 450.8469
38 -263.571907 0.513E-03 0.547585 0.426E-02 0.012879 0.678E-04 453.1801
39 -263.572042 0.518E-03 0.548727 0.431E-02 0.012895 0.681E-04 457.2543
40 -263.572046 0.511E-03 0.548664 0.427E-02 0.012897 0.667E-04 461.2029
41 -263.571993 0.494E-03 0.548428 0.410E-02 0.012885 0.653E-04 467.7436
42 -263.572108 0.496E-03 0.549100 0.406E-02 0.012905 0.667E-04 474.4284
43 -263.572056 0.487E-03 0.548360 0.403E-02 0.012905 0.651E-04 481.3387
44 -263.571873 0.502E-03 0.546724 0.423E-02 0.012885 0.656E-04 483.2175
45 -263.572021 0.513E-03 0.547800 0.427E-02 0.012905 0.674E-04 488.4979
46 -263.571936 0.510E-03 0.547263 0.422E-02 0.012891 0.673E-04 489.6382
47 -263.572064 0.515E-03 0.548055 0.421E-02 0.012912 0.691E-04 495.9073
48 -263.572055 0.504E-03 0.547863 0.412E-02 0.012913 0.676E-04 497.7995
49 -263.572012 0.494E-03 0.547419 0.406E-02 0.012909 0.660E-04 501.4236
50 -263.572043 0.485E-03 0.547656 0.399E-02 0.012912 0.648E-04 505.7621
51 -263.572015 0.479E-03 0.547276 0.395E-02 0.012912 0.639E-04 508.8027
52 -263.571995 0.470E-03 0.547214 0.387E-02 0.012907 0.628E-04 512.2408
53 -263.571996 0.461E-03 0.547190 0.380E-02 0.012908 0.616E-04 514.8335
54 -263.571943 0.454E-03 0.546786 0.372E-02 0.012901 0.608E-04 518.4983
55 -263.571999 0.449E-03 0.547228 0.368E-02 0.012908 0.601E-04 521.3186
56 -263.571964 0.443E-03 0.546865 0.363E-02 0.012906 0.591E-04 522.4840
58 -263.572087 0.433E-03 0.547843 0.353E-02 0.012922 0.581E-04 528.0253
60 -263.572046 0.428E-03 0.547485 0.351E-02 0.012917 0.565E-04 531.3701
61 -263.572090 0.423E-03 0.547865 0.347E-02 0.012923 0.559E-04 533.8546
62 -263.572162 0.423E-03 0.548367 0.345E-02 0.012934 0.560E-04 536.7122
63 -263.572247 0.424E-03 0.548833 0.343E-02 0.012949 0.572E-04 541.3655
65 -263.572131 0.419E-03 0.547768 0.341E-02 0.012938 0.561E-04 542.8355
67 -263.572210 0.417E-03 0.548235 0.337E-02 0.012951 0.563E-04 551.4109
69 -263.572152 0.408E-03 0.547724 0.330E-02 0.012944 0.550E-04 553.9370
70 -263.572097 0.406E-03 0.547360 0.327E-02 0.012936 0.548E-04 556.3803
71 -263.572083 0.401E-03 0.547288 0.322E-02 0.012933 0.541E-04 558.6333
73 -263.572086 0.398E-03 0.547200 0.322E-02 0.012935 0.531E-04 560.2723
74 -263.572051 0.394E-03 0.546807 0.320E-02 0.012932 0.524E-04 565.2155
75 -263.572007 0.391E-03 0.546584 0.316E-02 0.012924 0.523E-04 569.9076
77 -263.571978 0.381E-03 0.546418 0.308E-02 0.012919 0.512E-04 573.7563
78 -263.571965 0.377E-03 0.546240 0.305E-02 0.012919 0.506E-04 578.2543
80 -263.571985 0.367E-03 0.546373 0.297E-02 0.012922 0.494E-04 583.4340
82 -263.571969 0.362E-03 0.546085 0.293E-02 0.012923 0.483E-04 587.5444
84 -263.572018 0.359E-03 0.546480 0.293E-02 0.012930 0.476E-04 591.2179
85 -263.572012 0.354E-03 0.546381 0.289E-02 0.012930 0.471E-04 594.7260
86 -263.572013 0.350E-03 0.546393 0.286E-02 0.012930 0.465E-04 598.2750
87 -263.572014 0.346E-03 0.546359 0.283E-02 0.012931 0.460E-04 602.0771
89 -263.572075 0.338E-03 0.546751 0.273E-02 0.012941 0.454E-04 604.8934
91 -263.572068 0.331E-03 0.546676 0.268E-02 0.012941 0.447E-04 610.1490
92 -263.572067 0.327E-03 0.546613 0.265E-02 0.012942 0.442E-04 611.8876
93 -263.572119 0.328E-03 0.547046 0.265E-02 0.012948 0.442E-04 615.1541
95 -263.572134 0.329E-03 0.547143 0.265E-02 0.012951 0.442E-04 616.6582
96 -263.572150 0.325E-03 0.547232 0.265E-02 0.012953 0.436E-04 620.7896
97 -263.572145 0.322E-03 0.547235 0.262E-02 0.012952 0.431E-04 623.6280
98 -263.572174 0.320E-03 0.547523 0.261E-02 0.012955 0.428E-04 624.9433
100 -263.572147 0.317E-03 0.547321 0.257E-02 0.012951 0.426E-04 628.7175
103 -263.572103 0.310E-03 0.547143 0.251E-02 0.012943 0.418E-04 633.4351
104 -263.572066 0.308E-03 0.546810 0.249E-02 0.012939 0.414E-04 637.7156
105 -263.572057 0.305E-03 0.546721 0.247E-02 0.012938 0.411E-04 641.0892
107 -263.572108 0.301E-03 0.546955 0.243E-02 0.012948 0.409E-04 643.2249
109 -263.572113 0.297E-03 0.546989 0.240E-02 0.012949 0.403E-04 645.5046
110 -263.572140 0.296E-03 0.547187 0.239E-02 0.012953 0.401E-04 648.4363
111 -263.572164 0.294E-03 0.547301 0.237E-02 0.012957 0.400E-04 650.3228
112 -263.572137 0.293E-03 0.547093 0.236E-02 0.012954 0.398E-04 652.4848
113 -263.572103 0.289E-03 0.546840 0.233E-02 0.012949 0.392E-04 654.7907
114 -263.572092 0.286E-03 0.546718 0.231E-02 0.012948 0.388E-04 658.3235
115 -263.572120 0.285E-03 0.546950 0.230E-02 0.012951 0.387E-04 660.7521
117 -263.572148 0.282E-03 0.547117 0.227E-02 0.012956 0.385E-04 661.8821
118 -263.572162 0.280E-03 0.547212 0.225E-02 0.012958 0.382E-04 663.0477
119 -263.572191 0.279E-03 0.547417 0.224E-02 0.012962 0.381E-04 664.3454
120 -263.572181 0.277E-03 0.547311 0.223E-02 0.012961 0.378E-04 668.0265
121 -263.572181 0.275E-03 0.547317 0.221E-02 0.012961 0.375E-04 669.4027
122 -263.572183 0.273E-03 0.547340 0.219E-02 0.012961 0.372E-04 671.5803
123 -263.572237 0.274E-03 0.547779 0.220E-02 0.012968 0.374E-04 675.3156
124 -263.572258 0.273E-03 0.547946 0.219E-02 0.012970 0.372E-04 680.1294
125 -263.572242 0.271E-03 0.547784 0.217E-02 0.012969 0.369E-04 683.9739
126 -263.572231 0.269E-03 0.547698 0.216E-02 0.012968 0.367E-04 687.0237
128 -263.572262 0.266E-03 0.547980 0.213E-02 0.012971 0.362E-04 690.0409
129 -263.572268 0.264E-03 0.548063 0.212E-02 0.012971 0.359E-04 693.8994
132 -263.572269 0.266E-03 0.547966 0.214E-02 0.012974 0.362E-04 695.1042
134 -263.572366 0.271E-03 0.548789 0.219E-02 0.012986 0.367E-04 699.2243
136 -263.572391 0.268E-03 0.548957 0.216E-02 0.012989 0.363E-04 702.3540
137 -263.572368 0.267E-03 0.548736 0.215E-02 0.012987 0.360E-04 705.4848
138 -263.572387 0.265E-03 0.548845 0.214E-02 0.012990 0.359E-04 709.8007
141 -263.572402 0.261E-03 0.548938 0.211E-02 0.012993 0.352E-04 712.7003
142 -263.572445 0.263E-03 0.549272 0.213E-02 0.012999 0.354E-04 714.9668
143 -263.572468 0.262E-03 0.549443 0.212E-02 0.013002 0.353E-04 717.7337
144 -263.572449 0.261E-03 0.549272 0.211E-02 0.013001 0.351E-04 720.1923
146 -263.572416 0.261E-03 0.548920 0.211E-02 0.012998 0.352E-04 722.7291
147 -263.572445 0.261E-03 0.549133 0.211E-02 0.013002 0.352E-04 725.6995
148 -263.572437 0.259E-03 0.549042 0.210E-02 0.013001 0.349E-04 727.4769
149 -263.572492 0.261E-03 0.549327 0.208E-02 0.013011 0.356E-04 729.9825
151 -263.572497 0.257E-03 0.549306 0.205E-02 0.013013 0.351E-04 733.3291
152 -263.572471 0.257E-03 0.549122 0.205E-02 0.013009 0.351E-04 736.1508
153 -263.572481 0.255E-03 0.549186 0.204E-02 0.013011 0.349E-04 738.7170
154 -263.572521 0.257E-03 0.549513 0.205E-02 0.013016 0.350E-04 742.9493
155 -263.572501 0.256E-03 0.549349 0.204E-02 0.013014 0.349E-04 745.6528
156 -263.572461 0.257E-03 0.549056 0.205E-02 0.013008 0.352E-04 747.1196
157 -263.572489 0.257E-03 0.549252 0.205E-02 0.013012 0.352E-04 749.5251
159 -263.572536 0.251E-03 0.549712 0.200E-02 0.013016 0.344E-04 753.1159
160 -263.572522 0.250E-03 0.549620 0.199E-02 0.013014 0.342E-04 755.8521
162 -263.572467 0.250E-03 0.549157 0.200E-02 0.013007 0.341E-04 758.2813
163 -263.572467 0.249E-03 0.549192 0.199E-02 0.013007 0.339E-04 761.4196
165 -263.572495 0.250E-03 0.549424 0.200E-02 0.013010 0.340E-04 763.4790
167 -263.572497 0.247E-03 0.549462 0.198E-02 0.013010 0.336E-04 765.4307
168 -263.572528 0.248E-03 0.549720 0.198E-02 0.013014 0.337E-04 768.1805
169 -263.572528 0.247E-03 0.549753 0.197E-02 0.013014 0.335E-04 770.7319
170 -263.572515 0.246E-03 0.549652 0.196E-02 0.013012 0.334E-04 773.3570
171 -263.572502 0.245E-03 0.549549 0.195E-02 0.013010 0.332E-04 775.9339
172 -263.572501 0.243E-03 0.549549 0.194E-02 0.013010 0.330E-04 779.8693
174 -263.572536 0.242E-03 0.549914 0.194E-02 0.013013 0.327E-04 782.0452
175 -263.572509 0.242E-03 0.549699 0.194E-02 0.013009 0.327E-04 786.1181
176 -263.572494 0.241E-03 0.549562 0.193E-02 0.013008 0.326E-04 787.3625
177 -263.572468 0.241E-03 0.549371 0.193E-02 0.013004 0.328E-04 788.8875
179 -263.572465 0.239E-03 0.549347 0.191E-02 0.013004 0.324E-04 791.5380
181 -263.572432 0.237E-03 0.549039 0.190E-02 0.013000 0.322E-04 797.1868
184 -263.572457 0.236E-03 0.549200 0.188E-02 0.013004 0.320E-04 798.5562
185 -263.572433 0.234E-03 0.548931 0.187E-02 0.013003 0.319E-04 799.5837
186 -263.572442 0.233E-03 0.549064 0.186E-02 0.013003 0.317E-04 800.9843
187 -263.572439 0.232E-03 0.549073 0.185E-02 0.013002 0.316E-04 803.4729
188 -263.572444 0.231E-03 0.549085 0.184E-02 0.013003 0.314E-04 804.9487
189 -263.572420 0.231E-03 0.548915 0.184E-02 0.012999 0.314E-04 807.3155
190 -263.572440 0.231E-03 0.549051 0.184E-02 0.013003 0.314E-04 809.1072
191 -263.572427 0.230E-03 0.548963 0.183E-02 0.013000 0.314E-04 811.6522
193 -263.572454 0.228E-03 0.549166 0.182E-02 0.013004 0.311E-04 814.3918
194 -263.572438 0.228E-03 0.549045 0.181E-02 0.013002 0.311E-04 816.7909
195 -263.572428 0.226E-03 0.548995 0.179E-02 0.013000 0.310E-04 818.7332
197 -263.572425 0.224E-03 0.548976 0.177E-02 0.012999 0.307E-04 822.5287
198 -263.572431 0.223E-03 0.548990 0.176E-02 0.013001 0.306E-04 823.8341
201 -263.572447 0.221E-03 0.549188 0.175E-02 0.013002 0.304E-04 827.4946
203 -263.572458 0.220E-03 0.549233 0.174E-02 0.013004 0.301E-04 829.9326
205 -263.572441 0.218E-03 0.549094 0.173E-02 0.013002 0.299E-04 831.6615
207 -263.572463 0.217E-03 0.549244 0.172E-02 0.013005 0.297E-04 833.9410
209 -263.572486 0.216E-03 0.549464 0.171E-02 0.013007 0.295E-04 835.5114
210 -263.572505 0.216E-03 0.549569 0.171E-02 0.013011 0.296E-04 836.5640
212 -263.572539 0.215E-03 0.549835 0.170E-02 0.013015 0.295E-04 837.8023
213 -263.572552 0.215E-03 0.549929 0.170E-02 0.013017 0.294E-04 838.8492
214 -263.572537 0.214E-03 0.549835 0.169E-02 0.013015 0.294E-04 840.8061
215 -263.572534 0.213E-03 0.549799 0.169E-02 0.013015 0.293E-04 843.3215
216 -263.572532 0.212E-03 0.549778 0.168E-02 0.013014 0.291E-04 844.9907
217 -263.572537 0.211E-03 0.549809 0.167E-02 0.013015 0.290E-04 847.3734
218 -263.572513 0.212E-03 0.549627 0.167E-02 0.013012 0.291E-04 849.8011
220 -263.572513 0.211E-03 0.549644 0.167E-02 0.013012 0.288E-04 851.4124
221 -263.572515 0.210E-03 0.549649 0.166E-02 0.013012 0.287E-04 853.6790
224 -263.572484 0.210E-03 0.549450 0.166E-02 0.013007 0.287E-04 857.4985
226 -263.572488 0.210E-03 0.549467 0.166E-02 0.013008 0.287E-04 858.7537
227 -263.572503 0.210E-03 0.549560 0.166E-02 0.013010 0.287E-04 861.3879
228 -263.572489 0.209E-03 0.549476 0.165E-02 0.013008 0.287E-04 862.9173
229 -263.572482 0.208E-03 0.549424 0.164E-02 0.013007 0.285E-04 866.6004
231 -263.572477 0.207E-03 0.549392 0.163E-02 0.013006 0.283E-04 868.9357
232 -263.572479 0.206E-03 0.549403 0.162E-02 0.013007 0.282E-04 870.9750
234 -263.572481 0.204E-03 0.549416 0.161E-02 0.013007 0.280E-04 872.3842
235 -263.572478 0.203E-03 0.549396 0.160E-02 0.013006 0.278E-04 875.1132
237 -263.572388 0.196E-03 0.548753 0.155E-02 0.012993 0.268E-04 876.9777
239 -263.572379 0.195E-03 0.548682 0.154E-02 0.012992 0.267E-04 879.4769
242 -263.572350 0.194E-03 0.548391 0.154E-02 0.012989 0.265E-04 880.6354
244 -263.572372 0.193E-03 0.548562 0.153E-02 0.012992 0.263E-04 883.9538
247 -263.572372 0.191E-03 0.548625 0.151E-02 0.012991 0.261E-04 885.8557
248 -263.572354 0.191E-03 0.548497 0.151E-02 0.012988 0.261E-04 887.4021
250 -263.572341 0.189E-03 0.548351 0.150E-02 0.012988 0.258E-04 889.4444
251 -263.572314 0.190E-03 0.548156 0.150E-02 0.012984 0.260E-04 891.8030
253 -263.572303 0.189E-03 0.548121 0.150E-02 0.012981 0.259E-04 893.1466
254 -263.572309 0.189E-03 0.548170 0.149E-02 0.012982 0.258E-04 894.5056
255 -263.572282 0.190E-03 0.547949 0.150E-02 0.012979 0.259E-04 895.9893
257 -263.572303 0.189E-03 0.548134 0.150E-02 0.012981 0.258E-04 899.5323
258 -263.572308 0.188E-03 0.548146 0.149E-02 0.012982 0.257E-04 901.8384
259 -263.572298 0.188E-03 0.548067 0.149E-02 0.012981 0.257E-04 903.0911
260 -263.572301 0.187E-03 0.548110 0.148E-02 0.012981 0.256E-04 906.0592
263 -263.572332 0.186E-03 0.548397 0.148E-02 0.012985 0.254E-04 908.8871
264 -263.572302 0.187E-03 0.548126 0.149E-02 0.012981 0.254E-04 910.3343
265 -263.572291 0.186E-03 0.548035 0.149E-02 0.012980 0.253E-04 911.4205
266 -263.572301 0.186E-03 0.548149 0.148E-02 0.012981 0.252E-04 913.6555
268 -263.572329 0.186E-03 0.548358 0.148E-02 0.012984 0.252E-04 916.0733
270 -263.572310 0.185E-03 0.548203 0.147E-02 0.012982 0.250E-04 918.7896
272 -263.572325 0.184E-03 0.548301 0.147E-02 0.012984 0.249E-04 922.4309
275 -263.572298 0.183E-03 0.548108 0.146E-02 0.012980 0.249E-04 924.7134
276 -263.572290 0.183E-03 0.548029 0.146E-02 0.012980 0.248E-04 925.7987
277 -263.572290 0.182E-03 0.548012 0.145E-02 0.012980 0.247E-04 927.2634
279 -263.572274 0.182E-03 0.547886 0.145E-02 0.012978 0.246E-04 930.2204
281 -263.572258 0.179E-03 0.547785 0.143E-02 0.012975 0.242E-04 932.8726
284 -263.572260 0.177E-03 0.547822 0.141E-02 0.012975 0.239E-04 935.3946
286 -263.572257 0.176E-03 0.547857 0.141E-02 0.012974 0.239E-04 936.8649
287 -263.572246 0.176E-03 0.547776 0.141E-02 0.012973 0.238E-04 938.0892
288 -263.572256 0.176E-03 0.547894 0.141E-02 0.012973 0.238E-04 940.2409
290 -263.572272 0.175E-03 0.548044 0.140E-02 0.012975 0.236E-04 942.0566
292 -263.572295 0.175E-03 0.548267 0.141E-02 0.012977 0.236E-04 943.4362
293 -263.572302 0.175E-03 0.548308 0.141E-02 0.012979 0.235E-04 945.7251
294 -263.572295 0.174E-03 0.548234 0.141E-02 0.012978 0.234E-04 947.6859
296 -263.572283 0.173E-03 0.548168 0.140E-02 0.012976 0.233E-04 949.0649
297 -263.572279 0.173E-03 0.548134 0.139E-02 0.012975 0.233E-04 950.9420
298 -263.572278 0.172E-03 0.548135 0.139E-02 0.012975 0.232E-04 951.9878
299 -263.572281 0.172E-03 0.548171 0.139E-02 0.012975 0.231E-04 953.5959
300 -263.572290 0.171E-03 0.548232 0.138E-02 0.012976 0.231E-04 954.6969
302 -263.572304 0.170E-03 0.548282 0.136E-02 0.012979 0.229E-04 957.3756
305 -263.572305 0.168E-03 0.548308 0.135E-02 0.012979 0.228E-04 959.5264
306 -263.572298 0.168E-03 0.548252 0.135E-02 0.012979 0.227E-04 961.5518
307 -263.572313 0.168E-03 0.548353 0.135E-02 0.012981 0.228E-04 963.9568
308 -263.572299 0.168E-03 0.548238 0.135E-02 0.012979 0.228E-04 965.0712
310 -263.572283 0.168E-03 0.548082 0.135E-02 0.012978 0.226E-04 967.0233
311 -263.572282 0.167E-03 0.548060 0.134E-02 0.012978 0.226E-04 970.8931
314 -263.572287 0.166E-03 0.548060 0.133E-02 0.012979 0.224E-04 972.5141
316 -263.572285 0.166E-03 0.548056 0.133E-02 0.012979 0.224E-04 974.2102
317 -263.572288 0.165E-03 0.548088 0.133E-02 0.012979 0.224E-04 976.8542
319 -263.572281 0.164E-03 0.548028 0.132E-02 0.012978 0.222E-04 979.0147
322 -263.572244 0.163E-03 0.547803 0.131E-02 0.012972 0.220E-04 981.9059
323 -263.572246 0.162E-03 0.547782 0.130E-02 0.012973 0.220E-04 983.0669
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.296907082835917E-002
-------
.. >>>>> [ RES MEM : 4.227791 GB ] [ VIRT MEM : 14.008720 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3677.387377 s ] [ CPU TIME: 231204.656262 s ] <<<<< ..
* Number of generators 655357
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.227791 GB ] [ VIRT MEM : 14.008720 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3677.400049 s ] [ CPU TIME: 231204.668811 s ] <<<<< ..
* Number of selectors 655357
* pt2_n_tasks_max 66
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9069814841260192
Summary at N_det = 655360
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.49041525
# PT2 -0.08180219 0.00016216
# rPT2 -0.08075488 0.00016009
#
# E+PT2 -263.57221744 0.00016216
# E+rPT2 -263.57117013 0.00016009
# ============ =============================
N_det = 655360
N_states = 1
* State 1
< S^2 > = 5.043695119825456E-003
E = -263.490415247482
Variance = 0.547538438691294 +/- 1.297588832333581E-003
PT norm = 0.113881828350089 +/- 9.633725345532703E-005
PT2 = -8.180219427338400E-002 +/- 1.621634193928905E-004
rPT2 = -8.075487853394177E-002 +/- 1.600872366816499E-004
E+PT2 = -263.572217441755 +/- 1.621634193928905E-004
E+rPT2 = -263.571170126015 +/- 1.600872366816499E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.082044170655
Ven = -1032.21588626964
Vee = 296.365932260888
Vecp = 0.000000000000000E+000
T = 263.277494590616
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0920 -263.60148249
-0.1042 -263.60339092
-0.1185 -263.60245961
-0.1349 -263.60346699
-0.1577 -263.60169602
-0.1865 -263.60039975
-0.2214 -263.59978702
=========== ===================
* Number of unique alpha determinants 129161
* Number of unique beta determinants 129150
.. >>>>> [ RES MEM : 4.772778 GB ] [ VIRT MEM : 14.632900 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3985.850140 s ] [ CPU TIME: 231836.146442 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 1310720
* Number of threads for diagonalization 128
* Memory(Gb) 2.514038629829884
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -263.4904152475 0.005044 0.247E-02
1 -263.5042399927 0.004878 0.582E-04
2 -263.5044153334 0.004822 0.584E-05
3 -263.5044342746 0.004833 0.103E-05
4 -263.5044379436 0.004832 0.191E-06
5 -263.5044385840 0.004829 0.312E-07
6 -263.5044386936 0.004828 0.531E-08
7 -263.5044387122 0.004827 0.851E-09
8 -263.5044387152 0.004826 0.150E-09
9 -263.5044387157 0.004825 0.296E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 6.047565 GB ] [ VIRT MEM : 16.179749 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7060.709885 s ] [ CPU TIME: 236070.528935 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.778000 GB ] [ VIRT MEM : 14.615772 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7060.816241 s ] [ CPU TIME: 236084.141062 s ] <<<<< ..
* Energy of state 1 -263.5044387156686
* S^2 of state 1 0.4825479548542940E-02
* Saved determinants 1310720
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 4.762096 GB ] [ VIRT MEM : 14.615772 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7070.939611 s ] [ CPU TIME: 236275.065612 s ] <<<<< ..
* Number of generators 1310716
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.704544 GB ] [ VIRT MEM : 14.549805 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7071.632829 s ] [ CPU TIME: 236351.091516 s ] <<<<< ..
* Number of selectors 1310716
* pt2_n_tasks_max 132
* PT2 Energy denominator -263.5044387156686
.. >>>>> [ RES MEM : 4.821903 GB ] [ VIRT MEM : 14.667484 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7072.119809 s ] [ CPU TIME: 236408.552652 s ] <<<<< ..
* Number of generators 1310716
* Number of comb teeth 100
.. >>>>> [ RES MEM : 4.821903 GB ] [ VIRT MEM : 14.667484 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7072.136751 s ] [ CPU TIME: 236408.569472 s ] <<<<< ..
* Number of selectors 1310716
* pt2_n_tasks_max 132
* Number of tasks 1453681
* Number of fragmented tasks 9638
* Number of threads for PT2 128
* Memory (Gb) 25.16199166074395
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -263.574349 0.191E-02 0.479177 0.135E-01 0.010777 0.297E-03 406.1730
4 -263.574103 0.136E-02 0.477907 0.959E-02 0.010725 0.213E-03 472.6672
5 -263.573731 0.109E-02 0.472492 0.921E-02 0.010733 0.158E-03 531.0140
6 -263.574128 0.977E-03 0.475358 0.805E-02 0.010796 0.144E-03 596.0982
7 -263.575152 0.134E-02 0.484513 0.117E-01 0.010915 0.172E-03 640.5023
8 -263.574780 0.121E-02 0.482045 0.102E-01 0.010857 0.162E-03 695.2607
9 -263.575393 0.124E-02 0.487077 0.104E-01 0.010940 0.167E-03 744.8020
10 -263.574811 0.125E-02 0.482481 0.104E-01 0.010861 0.166E-03 758.4295
11 -263.575541 0.135E-02 0.490618 0.125E-01 0.010918 0.160E-03 767.7002
12 -263.575598 0.124E-02 0.491212 0.113E-01 0.010926 0.148E-03 799.3737
13 -263.575420 0.115E-02 0.489737 0.105E-01 0.010898 0.139E-03 811.5236
14 -263.575834 0.114E-02 0.492792 0.102E-01 0.010957 0.140E-03 843.0625
15 -263.575850 0.106E-02 0.492465 0.946E-02 0.010966 0.131E-03 866.3896
16 -263.576149 0.104E-02 0.494170 0.900E-02 0.011018 0.134E-03 870.0706
17 -263.576246 0.981E-03 0.495004 0.848E-02 0.011028 0.126E-03 879.9656
18 -263.576192 0.923E-03 0.494318 0.803E-02 0.011026 0.119E-03 904.5367
19 -263.576284 0.877E-03 0.495569 0.769E-02 0.011031 0.112E-03 935.2207
20 -263.576278 0.822E-03 0.495392 0.720E-02 0.011032 0.105E-03 969.2909
21 -263.576409 0.793E-03 0.496238 0.690E-02 0.011054 0.103E-03 974.6211
22 -263.576376 0.756E-03 0.496292 0.658E-02 0.011043 0.985E-04 987.8602
23 -263.576169 0.750E-03 0.494624 0.653E-02 0.011016 0.966E-04 997.3319
24 -263.576145 0.718E-03 0.494796 0.625E-02 0.011006 0.930E-04 1017.4772
25 -263.576108 0.690E-03 0.494473 0.600E-02 0.011001 0.893E-04 1028.6950
26 -263.576368 0.718E-03 0.496593 0.614E-02 0.011031 0.926E-04 1035.7281
27 -263.576400 0.691E-03 0.496586 0.591E-02 0.011041 0.896E-04 1066.3518
28 -263.576416 0.666E-03 0.496782 0.570E-02 0.011041 0.863E-04 1090.7093
29 -263.576349 0.643E-03 0.496097 0.547E-02 0.011035 0.838E-04 1113.5062
30 -263.576459 0.631E-03 0.496664 0.532E-02 0.011055 0.834E-04 1138.4610
31 -263.576351 0.620E-03 0.495958 0.519E-02 0.011037 0.827E-04 1148.0188
32 -263.576364 0.600E-03 0.496097 0.503E-02 0.011038 0.801E-04 1166.5236
33 -263.576182 0.607E-03 0.494678 0.497E-02 0.011014 0.828E-04 1176.0609
34 -263.576096 0.595E-03 0.494106 0.485E-02 0.011000 0.816E-04 1201.5685
35 -263.576033 0.582E-03 0.493525 0.477E-02 0.010994 0.793E-04 1210.0290
36 -263.576153 0.578E-03 0.494620 0.476E-02 0.011006 0.780E-04 1219.3542
37 -263.576098 0.566E-03 0.493788 0.469E-02 0.011006 0.757E-04 1227.2420
38 -263.576056 0.552E-03 0.493537 0.457E-02 0.010998 0.741E-04 1233.2783
39 -263.575910 0.552E-03 0.492149 0.458E-02 0.010982 0.740E-04 1244.0317
40 -263.575860 0.541E-03 0.491718 0.449E-02 0.010976 0.724E-04 1259.5988
41 -263.575740 0.547E-03 0.490971 0.452E-02 0.010955 0.738E-04 1266.5562
42 -263.575670 0.539E-03 0.490422 0.445E-02 0.010945 0.727E-04 1283.9162
43 -263.575736 0.532E-03 0.490854 0.438E-02 0.010955 0.719E-04 1301.6262
44 -263.575563 0.548E-03 0.489584 0.447E-02 0.010931 0.745E-04 1306.9600
45 -263.575664 0.543E-03 0.490574 0.445E-02 0.010940 0.733E-04 1316.6745
46 -263.575541 0.545E-03 0.489550 0.448E-02 0.010924 0.734E-04 1318.5509
47 -263.575623 0.540E-03 0.490065 0.441E-02 0.010937 0.730E-04 1331.1971
48 -263.575556 0.532E-03 0.489514 0.436E-02 0.010929 0.719E-04 1339.2343
49 -263.575440 0.534E-03 0.488489 0.439E-02 0.010916 0.716E-04 1345.4411
50 -263.575459 0.524E-03 0.488632 0.430E-02 0.010919 0.702E-04 1353.3962
51 -263.575378 0.516E-03 0.487756 0.426E-02 0.010913 0.687E-04 1363.2244
52 -263.575368 0.506E-03 0.487650 0.418E-02 0.010913 0.674E-04 1367.9241
53 -263.575421 0.499E-03 0.488285 0.415E-02 0.010916 0.662E-04 1374.6897
54 -263.575377 0.494E-03 0.487700 0.412E-02 0.010915 0.651E-04 1380.3912
55 -263.575428 0.487E-03 0.488051 0.406E-02 0.010923 0.644E-04 1387.2867
56 -263.575420 0.479E-03 0.488051 0.398E-02 0.010920 0.633E-04 1390.5891
58 -263.575460 0.477E-03 0.488681 0.395E-02 0.010920 0.632E-04 1399.1919
59 -263.575427 0.470E-03 0.488504 0.389E-02 0.010914 0.624E-04 1400.8719
60 -263.575450 0.462E-03 0.488740 0.383E-02 0.010916 0.614E-04 1406.4299
61 -263.575534 0.463E-03 0.489501 0.384E-02 0.010926 0.611E-04 1411.4157
62 -263.575541 0.455E-03 0.489556 0.378E-02 0.010926 0.601E-04 1417.6941
63 -263.575517 0.448E-03 0.489387 0.372E-02 0.010923 0.593E-04 1428.0703
65 -263.575546 0.438E-03 0.489733 0.364E-02 0.010924 0.581E-04 1431.8439
67 -263.575634 0.439E-03 0.490459 0.363E-02 0.010935 0.582E-04 1436.4743
68 -263.575701 0.437E-03 0.490713 0.359E-02 0.010950 0.591E-04 1442.0107
69 -263.575667 0.432E-03 0.490387 0.355E-02 0.010946 0.583E-04 1449.9145
70 -263.575677 0.426E-03 0.490674 0.351E-02 0.010944 0.575E-04 1453.6059
71 -263.575701 0.420E-03 0.490897 0.348E-02 0.010947 0.563E-04 1462.8113
73 -263.575800 0.418E-03 0.491820 0.348E-02 0.010958 0.556E-04 1467.5738
74 -263.575895 0.423E-03 0.492568 0.351E-02 0.010969 0.561E-04 1474.3470
75 -263.575815 0.425E-03 0.491867 0.354E-02 0.010960 0.561E-04 1478.8081
76 -263.575867 0.424E-03 0.492276 0.353E-02 0.010967 0.558E-04 1483.2563
77 -263.575897 0.420E-03 0.492424 0.348E-02 0.010972 0.554E-04 1492.2559
78 -263.575898 0.414E-03 0.492603 0.344E-02 0.010969 0.547E-04 1498.9022
79 -263.575913 0.409E-03 0.492699 0.340E-02 0.010971 0.541E-04 1500.2850
80 -263.575939 0.405E-03 0.492939 0.336E-02 0.010974 0.534E-04 1510.5264
81 -263.575927 0.400E-03 0.492805 0.333E-02 0.010973 0.528E-04 1512.6580
82 -263.575953 0.396E-03 0.493026 0.329E-02 0.010977 0.523E-04 1518.2489
83 -263.575948 0.391E-03 0.493030 0.325E-02 0.010975 0.516E-04 1520.6343
84 -263.575935 0.384E-03 0.492780 0.318E-02 0.010977 0.509E-04 1528.0756
85 -263.575892 0.382E-03 0.492343 0.318E-02 0.010972 0.504E-04 1531.5090
86 -263.575859 0.379E-03 0.492000 0.316E-02 0.010969 0.499E-04 1541.8893
87 -263.575880 0.375E-03 0.492079 0.312E-02 0.010974 0.496E-04 1548.4384
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349 -263.576113 0.189E-03 0.493908 0.152E-02 0.011002 0.253E-04 2361.3291
350 -263.576106 0.189E-03 0.493861 0.151E-02 0.011001 0.253E-04 2365.2938
351 -263.576123 0.189E-03 0.493972 0.151E-02 0.011004 0.254E-04 2367.4693
352 -263.576122 0.189E-03 0.493962 0.151E-02 0.011004 0.253E-04 2370.5032
355 -263.576115 0.186E-03 0.493937 0.149E-02 0.011002 0.250E-04 2374.4879
356 -263.576112 0.186E-03 0.493924 0.148E-02 0.011002 0.250E-04 2377.9694
359 -263.576114 0.185E-03 0.493906 0.147E-02 0.011002 0.248E-04 2381.7889
360 -263.576101 0.185E-03 0.493801 0.147E-02 0.011001 0.248E-04 2384.2560
361 -263.576100 0.184E-03 0.493797 0.147E-02 0.011000 0.248E-04 2390.3401
364 -263.576100 0.183E-03 0.493827 0.147E-02 0.011000 0.246E-04 2394.0101
367 -263.576106 0.182E-03 0.493938 0.146E-02 0.010999 0.244E-04 2397.6085
369 -263.576088 0.182E-03 0.493796 0.145E-02 0.010997 0.244E-04 2400.1892
370 -263.576081 0.181E-03 0.493746 0.145E-02 0.010996 0.243E-04 2401.6007
371 -263.576085 0.181E-03 0.493800 0.145E-02 0.010996 0.243E-04 2406.8774
372 -263.576079 0.180E-03 0.493730 0.144E-02 0.010996 0.242E-04 2408.4083
373 -263.576079 0.180E-03 0.493746 0.144E-02 0.010996 0.241E-04 2409.8897
374 -263.576091 0.180E-03 0.493802 0.144E-02 0.010998 0.243E-04 2416.8449
378 -263.576085 0.181E-03 0.493751 0.144E-02 0.010997 0.244E-04 2419.4002
379 -263.576092 0.181E-03 0.493788 0.144E-02 0.010998 0.244E-04 2422.1349
380 -263.576092 0.180E-03 0.493813 0.143E-02 0.010998 0.243E-04 2425.3473
381 -263.576095 0.180E-03 0.493826 0.143E-02 0.010999 0.242E-04 2427.0001
382 -263.576096 0.179E-03 0.493821 0.143E-02 0.010999 0.242E-04 2428.6812
383 -263.576094 0.179E-03 0.493838 0.142E-02 0.010998 0.241E-04 2431.2785
384 -263.576084 0.179E-03 0.493757 0.142E-02 0.010997 0.241E-04 2433.2997
385 -263.576104 0.179E-03 0.493892 0.142E-02 0.011000 0.242E-04 2435.4774
386 -263.576106 0.179E-03 0.493906 0.142E-02 0.011000 0.242E-04 2438.0201
387 -263.576089 0.179E-03 0.493775 0.142E-02 0.010998 0.242E-04 2440.9932
388 -263.576076 0.179E-03 0.493670 0.142E-02 0.010996 0.242E-04 2444.8158
390 -263.576077 0.178E-03 0.493668 0.142E-02 0.010997 0.241E-04 2447.0163
392 -263.576095 0.178E-03 0.493806 0.141E-02 0.010999 0.241E-04 2450.4156
394 -263.576096 0.177E-03 0.493812 0.141E-02 0.010999 0.240E-04 2454.3321
395 -263.576095 0.177E-03 0.493790 0.141E-02 0.010999 0.239E-04 2457.7761
397 -263.576143 0.179E-03 0.494163 0.142E-02 0.011006 0.242E-04 2459.0260
399 -263.576161 0.179E-03 0.494299 0.142E-02 0.011008 0.242E-04 2461.3215
401 -263.576183 0.179E-03 0.494486 0.142E-02 0.011011 0.242E-04 2463.1842
402 -263.576181 0.178E-03 0.494469 0.141E-02 0.011011 0.241E-04 2465.3420
403 -263.576188 0.178E-03 0.494521 0.141E-02 0.011012 0.241E-04 2469.1208
405 -263.576177 0.177E-03 0.494446 0.140E-02 0.011010 0.240E-04 2472.1119
406 -263.576173 0.177E-03 0.494421 0.140E-02 0.011010 0.239E-04 2474.3251
407 -263.576176 0.176E-03 0.494430 0.140E-02 0.011010 0.239E-04 2475.7938
409 -263.576153 0.176E-03 0.494228 0.140E-02 0.011008 0.238E-04 2476.9998
410 -263.576146 0.176E-03 0.494170 0.140E-02 0.011007 0.238E-04 2478.7611
411 -263.576148 0.176E-03 0.494173 0.139E-02 0.011007 0.237E-04 2480.7117
413 -263.576161 0.175E-03 0.494286 0.139E-02 0.011009 0.237E-04 2482.9617
414 -263.576177 0.175E-03 0.494430 0.140E-02 0.011011 0.237E-04 2485.0268
417 -263.576175 0.174E-03 0.494401 0.139E-02 0.011011 0.235E-04 2486.3280
418 -263.576166 0.174E-03 0.494356 0.138E-02 0.011009 0.235E-04 2489.3629
420 -263.576153 0.174E-03 0.494243 0.138E-02 0.011008 0.235E-04 2491.9282
421 -263.576157 0.173E-03 0.494301 0.138E-02 0.011008 0.234E-04 2495.6653
422 -263.576146 0.173E-03 0.494227 0.138E-02 0.011006 0.234E-04 2498.3129
423 -263.576134 0.173E-03 0.494133 0.138E-02 0.011004 0.234E-04 2500.2960
424 -263.576134 0.173E-03 0.494123 0.137E-02 0.011005 0.234E-04 2502.0797
427 -263.576143 0.172E-03 0.494239 0.137E-02 0.011005 0.233E-04 2504.4241
428 -263.576143 0.172E-03 0.494217 0.137E-02 0.011005 0.232E-04 2505.8720
430 -263.576144 0.171E-03 0.494216 0.136E-02 0.011006 0.231E-04 2509.3754
431 -263.576142 0.171E-03 0.494190 0.136E-02 0.011006 0.231E-04 2510.4023
432 -263.576133 0.171E-03 0.494115 0.136E-02 0.011004 0.230E-04 2513.9039
436 -263.576112 0.170E-03 0.493948 0.136E-02 0.011002 0.230E-04 2515.8871
437 -263.576108 0.170E-03 0.493923 0.135E-02 0.011001 0.229E-04 2517.2919
438 -263.576091 0.170E-03 0.493796 0.136E-02 0.010999 0.230E-04 2519.3830
439 -263.576101 0.170E-03 0.493870 0.136E-02 0.011000 0.230E-04 2521.0439
440 -263.576099 0.170E-03 0.493853 0.135E-02 0.011000 0.229E-04 2523.2904
441 -263.576106 0.170E-03 0.493922 0.135E-02 0.011001 0.229E-04 2526.1335
442 -263.576093 0.170E-03 0.493825 0.135E-02 0.010999 0.229E-04 2528.2260
444 -263.576101 0.169E-03 0.493890 0.135E-02 0.011000 0.228E-04 2529.6704
445 -263.576091 0.169E-03 0.493805 0.135E-02 0.010998 0.228E-04 2532.6664
448 -263.576074 0.169E-03 0.493677 0.135E-02 0.010996 0.228E-04 2536.6528
452 -263.576094 0.163E-03 0.493839 0.131E-02 0.010999 0.220E-04 2538.6827
453 -263.576090 0.163E-03 0.493798 0.131E-02 0.010998 0.219E-04 2539.8029
454 -263.576095 0.163E-03 0.493823 0.130E-02 0.010999 0.219E-04 2542.5668
455 -263.576093 0.162E-03 0.493800 0.130E-02 0.010999 0.218E-04 2544.8787
456 -263.576097 0.162E-03 0.493848 0.130E-02 0.010999 0.218E-04 2546.5877
459 -263.576085 0.162E-03 0.493749 0.129E-02 0.010998 0.217E-04 2548.9190
460 -263.576081 0.161E-03 0.493714 0.129E-02 0.010997 0.217E-04 2550.4308
462 -263.576093 0.161E-03 0.493825 0.129E-02 0.010999 0.217E-04 2552.4362
463 -263.576096 0.161E-03 0.493857 0.129E-02 0.010999 0.217E-04 2553.6542
466 -263.576089 0.162E-03 0.493760 0.129E-02 0.010999 0.217E-04 2554.9055
467 -263.576083 0.161E-03 0.493716 0.129E-02 0.010998 0.217E-04 2556.8106
468 -263.576075 0.161E-03 0.493647 0.129E-02 0.010997 0.217E-04 2557.8813
471 -263.576078 0.160E-03 0.493674 0.128E-02 0.010997 0.215E-04 2559.3326
472 -263.576088 0.160E-03 0.493748 0.128E-02 0.010999 0.215E-04 2560.7005
473 -263.576071 0.161E-03 0.493614 0.128E-02 0.010996 0.216E-04 2563.3118
474 -263.576078 0.161E-03 0.493676 0.128E-02 0.010997 0.216E-04 2564.9859
476 -263.576081 0.160E-03 0.493698 0.128E-02 0.010998 0.215E-04 2566.6881
479 -263.576093 0.160E-03 0.493789 0.128E-02 0.010999 0.215E-04 2571.5310
481 -263.576097 0.159E-03 0.493842 0.127E-02 0.010999 0.214E-04 2573.6100
482 -263.576107 0.159E-03 0.493924 0.127E-02 0.011001 0.214E-04 2575.5181
483 -263.576100 0.159E-03 0.493871 0.127E-02 0.011000 0.214E-04 2577.7178
484 -263.576102 0.159E-03 0.493886 0.127E-02 0.011000 0.213E-04 2579.5573
485 -263.576094 0.158E-03 0.493836 0.127E-02 0.010999 0.213E-04 2580.8429
487 -263.576101 0.156E-03 0.493917 0.125E-02 0.010999 0.208E-04 2586.2908
489 -263.576104 0.155E-03 0.493956 0.125E-02 0.010999 0.208E-04 2588.7117
490 -263.576111 0.155E-03 0.493997 0.125E-02 0.011001 0.207E-04 2590.5245
492 -263.576119 0.155E-03 0.494071 0.124E-02 0.011001 0.207E-04 2594.1477
493 -263.576113 0.154E-03 0.494036 0.124E-02 0.011000 0.207E-04 2595.6906
495 -263.576117 0.154E-03 0.494048 0.124E-02 0.011001 0.206E-04 2598.1621
496 -263.576106 0.154E-03 0.493953 0.124E-02 0.011000 0.206E-04 2600.2246
497 -263.576105 0.154E-03 0.493940 0.123E-02 0.011000 0.205E-04 2602.6313
498 -263.576105 0.153E-03 0.493924 0.123E-02 0.011000 0.205E-04 2603.7723
502 -263.576097 0.152E-03 0.493840 0.122E-02 0.010999 0.204E-04 2606.0128
504 -263.576104 0.152E-03 0.493885 0.122E-02 0.011000 0.203E-04 2608.2705
507 -263.576113 0.151E-03 0.493952 0.122E-02 0.011002 0.203E-04 2611.7656
511 -263.576122 0.150E-03 0.494038 0.121E-02 0.011003 0.201E-04 2613.7384
513 -263.576111 0.150E-03 0.493961 0.120E-02 0.011001 0.201E-04 2619.3670
519 -263.576128 0.149E-03 0.494103 0.120E-02 0.011003 0.199E-04 2621.7457
521 -263.576130 0.149E-03 0.494144 0.119E-02 0.011003 0.199E-04 2623.3908
523 -263.576118 0.148E-03 0.494041 0.119E-02 0.011001 0.199E-04 2624.9662
525 -263.576128 0.148E-03 0.494096 0.119E-02 0.011003 0.198E-04 2627.5471
527 -263.576127 0.148E-03 0.494091 0.119E-02 0.011003 0.198E-04 2628.7013
528 -263.576125 0.148E-03 0.494070 0.119E-02 0.011003 0.197E-04 2630.7291
530 -263.576133 0.147E-03 0.494141 0.118E-02 0.011004 0.197E-04 2633.0512
531 -263.576133 0.147E-03 0.494144 0.118E-02 0.011004 0.197E-04 2639.9494
536 -263.576110 0.147E-03 0.493971 0.118E-02 0.011000 0.197E-04 2641.9456
538 -263.576107 0.147E-03 0.493951 0.118E-02 0.011000 0.196E-04 2643.1925
539 -263.576117 0.147E-03 0.494032 0.118E-02 0.011001 0.196E-04 2645.0956
540 -263.576118 0.146E-03 0.494032 0.118E-02 0.011001 0.196E-04 2646.2086
541 -263.576119 0.146E-03 0.494037 0.117E-02 0.011002 0.196E-04 2647.7248
542 -263.576116 0.146E-03 0.494025 0.117E-02 0.011001 0.195E-04 2648.9623
544 -263.576114 0.145E-03 0.494011 0.117E-02 0.011001 0.195E-04 2652.1440
545 -263.576113 0.145E-03 0.493994 0.117E-02 0.011001 0.194E-04 2655.3073
547 -263.576130 0.145E-03 0.494117 0.117E-02 0.011003 0.195E-04 2656.5930
548 -263.576127 0.145E-03 0.494092 0.116E-02 0.011003 0.194E-04 2658.9389
550 -263.576133 0.145E-03 0.494129 0.116E-02 0.011004 0.194E-04 2660.0573
552 -263.576120 0.144E-03 0.494034 0.116E-02 0.011002 0.193E-04 2662.8587
554 -263.576110 0.144E-03 0.493955 0.116E-02 0.011001 0.193E-04 2664.6133
555 -263.576108 0.144E-03 0.493942 0.116E-02 0.011000 0.193E-04 2665.7159
556 -263.576105 0.144E-03 0.493918 0.115E-02 0.011000 0.192E-04 2669.3898
558 -263.576097 0.144E-03 0.493846 0.115E-02 0.010999 0.192E-04 2671.9968
559 -263.576104 0.144E-03 0.493901 0.115E-02 0.011000 0.192E-04 2674.0849
561 -263.576106 0.143E-03 0.493918 0.115E-02 0.011000 0.191E-04 2676.7941
562 -263.576106 0.143E-03 0.493919 0.115E-02 0.011000 0.191E-04 2679.1574
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.099974622580393E-002
-------
.. >>>>> [ RES MEM : 5.244133 GB ] [ VIRT MEM : 15.119881 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9759.735468 s ] [ CPU TIME: 578383.959395 s ] <<<<< ..
* Number of generators 1310716
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.244251 GB ] [ VIRT MEM : 15.119881 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9759.762619 s ] [ CPU TIME: 578383.986418 s ] <<<<< ..
* Number of selectors 1310716
* pt2_n_tasks_max 132
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9187406004710661
Summary at N_det = 1310720
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.50443872
# PT2 -0.07166319 0.00014262
# rPT2 -0.07088349 0.00014107
#
# E+PT2 -263.57610191 0.00014262
# E+rPT2 -263.57532220 0.00014107
# ============ =============================
N_det = 1310720
N_states = 1
* State 1
< S^2 > = 4.825479548542940E-003
E = -263.504438715669
Variance = 0.493886207530302 +/- 1.144347420097437E-003
PT norm = 0.104879674989027 +/- 9.100062826966796E-005
PT2 = -7.166318954446491E-002 +/- 1.426168699489580E-004
rPT2 = -7.088348915219127E-002 +/- 1.410651886722679E-004
E+PT2 = -263.576101905213 +/- 1.426168699489580E-004
E+rPT2 = -263.575322204821 +/- 1.410651886722679E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.082044170655
Ven = -1032.22752566663
Vee = 296.337164472071
Vecp = 0.000000000000000E+000
T = 263.303878308236
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0808 -263.60513704
-0.0920 -263.60330863
-0.1042 -263.60373555
-0.1185 -263.60300439
-0.1349 -263.60356558
-0.1577 -263.60219817
-0.1865 -263.60103720
=========== ===================
* Number of unique alpha determinants 220405
* Number of unique beta determinants 220336
.. >>>>> [ RES MEM : 5.128532 GB ] [ VIRT MEM : 14.989574 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10641.766286 s ] [ CPU TIME: 579778.939159 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 2621440
* Number of threads for diagonalization 128
* Memory(Gb) 4.828909866511822
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -263.5044387157 0.004825 0.215E-02
1 -263.5170356012 0.004529 0.619E-04
2 -263.5172034897 0.004463 0.588E-05
3 -263.5172233564 0.004451 0.113E-05
4 -263.5172275308 0.004437 0.229E-06
5 -263.5172283500 0.004425 0.462E-07
6 -263.5172285183 0.004420 0.104E-07
7 -263.5172285549 0.004418 0.234E-08
8 -263.5172285626 0.004417 0.468E-09
9 -263.5172285641 0.004416 0.988E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 7.906609 GB ] [ VIRT MEM : 18.347054 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19419.357377 s ] [ CPU TIME: 590699.910034 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.367630 GB ] [ VIRT MEM : 15.220577 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19419.587694 s ] [ CPU TIME: 590719.352708 s ] <<<<< ..
* Energy of state 1 -263.5172285641335
* S^2 of state 1 0.4415879210133697E-02
* Saved determinants 2621440
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 5.348740 GB ] [ VIRT MEM : 15.215092 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19439.884523 s ] [ CPU TIME: 590958.299595 s ] <<<<< ..
* Number of generators 2621438
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.878162 GB ] [ VIRT MEM : 14.742722 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19441.469401 s ] [ CPU TIME: 591067.950890 s ] <<<<< ..
* Number of selectors 2621438
* pt2_n_tasks_max 263
* PT2 Energy denominator -263.5172285641335
.. >>>>> [ RES MEM : 5.185345 GB ] [ VIRT MEM : 15.050636 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19442.614414 s ] [ CPU TIME: 591165.605679 s ] <<<<< ..
* Number of generators 2621438
* Number of comb teeth 100
.. >>>>> [ RES MEM : 5.185345 GB ] [ VIRT MEM : 15.050636 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19442.648412 s ] [ CPU TIME: 591165.639552 s ] <<<<< ..
* Number of selectors 2621438
* pt2_n_tasks_max 263
* Number of tasks 2874166
* Number of fragmented tasks 10443
* Number of threads for PT2 128
* Memory (Gb) 50.31359925962985
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -263.578621 0.206E-02 0.437225 0.165E-01 0.009121 0.254E-03 2067.2539
4 -263.580880 0.288E-02 0.456250 0.241E-01 0.009396 0.348E-03 2435.6251
5 -263.580579 0.218E-02 0.449948 0.192E-01 0.009426 0.266E-03 2733.0427
6 -263.581908 0.224E-02 0.460641 0.191E-01 0.009598 0.281E-03 3063.2915
7 -263.581483 0.193E-02 0.458027 0.163E-01 0.009535 0.243E-03 3265.2912
8 -263.581591 0.168E-02 0.458548 0.143E-01 0.009552 0.210E-03 3569.0928
9 -263.580643 0.177E-02 0.451498 0.146E-01 0.009422 0.227E-03 3845.8620
10 -263.581105 0.165E-02 0.453856 0.132E-01 0.009508 0.222E-03 3899.7587
11 -263.580882 0.151E-02 0.452201 0.120E-01 0.009473 0.203E-03 3970.1482
12 -263.580627 0.141E-02 0.449526 0.114E-01 0.009450 0.188E-03 4105.8741
13 -263.580144 0.138E-02 0.446116 0.110E-01 0.009380 0.185E-03 4161.8294
14 -263.580293 0.128E-02 0.447324 0.103E-01 0.009395 0.172E-03 4338.3559
15 -263.580460 0.120E-02 0.448670 0.963E-02 0.009417 0.161E-03 4476.4404
16 -263.580211 0.115E-02 0.447211 0.912E-02 0.009375 0.156E-03 4500.6384
17 -263.579997 0.110E-02 0.445249 0.879E-02 0.009351 0.149E-03 4545.7760
18 -263.579806 0.105E-02 0.443550 0.833E-02 0.009329 0.143E-03 4635.1188
19 -263.579688 0.100E-02 0.442652 0.793E-02 0.009310 0.136E-03 4833.6240
20 -263.579748 0.958E-03 0.443180 0.763E-02 0.009317 0.130E-03 5009.9048
21 -263.579645 0.916E-03 0.442474 0.728E-02 0.009302 0.125E-03 5040.0624
22 -263.579384 0.912E-03 0.440343 0.727E-02 0.009269 0.124E-03 5100.5116
23 -263.579073 0.931E-03 0.438257 0.730E-02 0.009220 0.128E-03 5150.7806
24 -263.579066 0.891E-03 0.438098 0.699E-02 0.009220 0.123E-03 5226.0534
25 -263.579371 0.908E-03 0.440552 0.715E-02 0.009261 0.125E-03 5275.4092
26 -263.579445 0.877E-03 0.441051 0.689E-02 0.009271 0.120E-03 5306.7836
27 -263.579319 0.853E-03 0.439897 0.673E-02 0.009260 0.116E-03 5470.7652
28 -263.579557 0.856E-03 0.441853 0.677E-02 0.009287 0.115E-03 5616.5159
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685 -263.579839 0.135E-03 0.443414 0.110E-02 0.009330 0.179E-04 14291.5910
686 -263.579839 0.135E-03 0.443420 0.110E-02 0.009330 0.178E-04 14297.6148
687 -263.579842 0.135E-03 0.443452 0.110E-02 0.009330 0.178E-04 14305.6910
689 -263.579839 0.134E-03 0.443430 0.109E-02 0.009330 0.178E-04 14311.5358
690 -263.579835 0.134E-03 0.443398 0.109E-02 0.009329 0.178E-04 14313.2498
691 -263.579831 0.134E-03 0.443362 0.109E-02 0.009329 0.177E-04 14323.4167
694 -263.579831 0.134E-03 0.443359 0.109E-02 0.009329 0.177E-04 14338.6365
698 -263.579806 0.132E-03 0.443140 0.107E-02 0.009326 0.174E-04 14346.7629
699 -263.579802 0.132E-03 0.443112 0.107E-02 0.009325 0.173E-04 14347.8871
700 -263.579792 0.132E-03 0.443030 0.107E-02 0.009324 0.174E-04 14354.7850
701 -263.579785 0.132E-03 0.442972 0.107E-02 0.009323 0.174E-04 14362.5216
703 -263.579791 0.131E-03 0.443049 0.107E-02 0.009323 0.173E-04 14371.3901
706 -263.579800 0.131E-03 0.443129 0.107E-02 0.009325 0.173E-04 14375.2920
707 -263.579801 0.131E-03 0.443130 0.107E-02 0.009325 0.173E-04 14379.4265
708 -263.579803 0.131E-03 0.443135 0.107E-02 0.009325 0.172E-04 14388.4966
709 -263.579799 0.131E-03 0.443103 0.107E-02 0.009325 0.172E-04 14392.9921
710 -263.579800 0.130E-03 0.443111 0.106E-02 0.009325 0.172E-04 14404.7238
711 -263.579798 0.130E-03 0.443100 0.106E-02 0.009324 0.172E-04 14409.5968
712 -263.579784 0.131E-03 0.442987 0.107E-02 0.009323 0.172E-04 14411.9507
713 -263.579787 0.131E-03 0.443000 0.107E-02 0.009323 0.172E-04 14422.7093
714 -263.579794 0.131E-03 0.443042 0.107E-02 0.009324 0.172E-04 14426.0855
715 -263.579792 0.130E-03 0.443027 0.106E-02 0.009324 0.172E-04 14437.0110
718 -263.579800 0.130E-03 0.443105 0.106E-02 0.009325 0.172E-04 14454.7121
719 -263.579803 0.130E-03 0.443120 0.106E-02 0.009325 0.172E-04 14458.8685
720 -263.579796 0.130E-03 0.443059 0.106E-02 0.009324 0.172E-04 14470.8150
723 -263.579816 0.130E-03 0.443220 0.106E-02 0.009327 0.172E-04 14474.2473
724 -263.579821 0.130E-03 0.443253 0.106E-02 0.009328 0.172E-04 14476.2889
725 -263.579817 0.130E-03 0.443227 0.106E-02 0.009327 0.172E-04 14486.3549
729 -263.579824 0.130E-03 0.443280 0.106E-02 0.009328 0.172E-04 14488.6236
730 -263.579831 0.130E-03 0.443326 0.106E-02 0.009329 0.172E-04 14491.0847
731 -263.579827 0.130E-03 0.443290 0.106E-02 0.009329 0.172E-04 14494.1798
732 -263.579830 0.130E-03 0.443328 0.106E-02 0.009329 0.172E-04 14501.8939
734 -263.579830 0.129E-03 0.443328 0.106E-02 0.009329 0.171E-04 14507.1666
735 -263.579824 0.129E-03 0.443271 0.106E-02 0.009328 0.171E-04 14516.4144
737 -263.579828 0.129E-03 0.443304 0.105E-02 0.009329 0.171E-04 14519.8916
738 -263.579835 0.129E-03 0.443377 0.105E-02 0.009330 0.171E-04 14522.5495
739 -263.579844 0.129E-03 0.443452 0.105E-02 0.009331 0.171E-04 14526.5951
740 -263.579843 0.129E-03 0.443439 0.105E-02 0.009330 0.171E-04 14530.9765
741 -263.579844 0.129E-03 0.443460 0.105E-02 0.009331 0.170E-04 14545.0219
742 -263.579848 0.129E-03 0.443477 0.105E-02 0.009331 0.170E-04 14548.0723
743 -263.579845 0.129E-03 0.443449 0.105E-02 0.009331 0.170E-04 14551.9137
744 -263.579840 0.129E-03 0.443408 0.105E-02 0.009330 0.170E-04 14559.7562
746 -263.579846 0.128E-03 0.443476 0.105E-02 0.009331 0.170E-04 14573.5057
747 -263.579847 0.128E-03 0.443491 0.105E-02 0.009331 0.169E-04 14581.5164
748 -263.579850 0.128E-03 0.443527 0.105E-02 0.009331 0.169E-04 14588.9026
750 -263.579819 0.126E-03 0.443311 0.103E-02 0.009326 0.166E-04 14591.7943
751 -263.579819 0.126E-03 0.443310 0.103E-02 0.009326 0.166E-04 14594.3599
752 -263.579833 0.127E-03 0.443431 0.104E-02 0.009328 0.166E-04 14596.6754
753 -263.579837 0.126E-03 0.443464 0.104E-02 0.009329 0.166E-04 14605.1446
757 -263.579837 0.126E-03 0.443464 0.103E-02 0.009329 0.166E-04 14610.3989
758 -263.579839 0.126E-03 0.443490 0.103E-02 0.009329 0.166E-04 14612.8946
759 -263.579842 0.126E-03 0.443501 0.103E-02 0.009329 0.166E-04 14620.8660
760 -263.579834 0.126E-03 0.443440 0.103E-02 0.009328 0.166E-04 14624.3007
761 -263.579832 0.126E-03 0.443423 0.103E-02 0.009328 0.165E-04 14628.6497
762 -263.579831 0.126E-03 0.443401 0.103E-02 0.009328 0.165E-04 14637.0340
764 -263.579828 0.125E-03 0.443371 0.103E-02 0.009328 0.165E-04 14641.5570
765 -263.579825 0.125E-03 0.443343 0.103E-02 0.009327 0.165E-04 14645.2366
766 -263.579822 0.125E-03 0.443331 0.102E-02 0.009327 0.164E-04 14652.4662
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
9.326496059784414E-003
-------
.. >>>>> [ RES MEM : 4.969627 GB ] [ VIRT MEM : 14.890190 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34107.884454 s ] [ CPU TIME: 2461823.012305 s ] <<<<< ..
* Number of generators 2621438
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.006588 GB ] [ VIRT MEM : 14.928165 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34107.944471 s ] [ CPU TIME: 2461823.071241 s ] <<<<< ..
* Number of selectors 2621438
* pt2_n_tasks_max 263
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9292279656288386
Summary at N_det = 2621440
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.51722856
# PT2 -0.06259096 0.00012490
# rPT2 -0.06201259 0.00012374
#
# E+PT2 -263.57981952 0.00012490
# E+rPT2 -263.57924116 0.00012374
# ============ =============================
N_det = 2621440
N_states = 1
* State 1
< S^2 > = 4.415879210133697E-003
E = -263.517228564133
Variance = 0.443308401500942 +/- 1.023323250027515E-003
PT norm = 9.657378557240269E-002 +/- 8.502315826163640E-005
PT2 = -6.259095501820991E-002 +/- 1.248986622199811E-004
rPT2 = -6.201259479717704E-002 +/- 1.237445590773267E-004
E+PT2 = -263.579819519152 +/- 1.248986622199811E-004
E+rPT2 = -263.579241158931 +/- 1.237445590773267E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.082044170655
Ven = -1032.23814140987
Vee = 296.310715577079
Vecp = 0.000000000000000E+000
T = 263.328153097999
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0709 -263.60663688
-0.0808 -263.60589948
-0.0920 -263.60451039
-0.1042 -263.60440684
-0.1185 -263.60369944
-0.1349 -263.60394489
-0.1577 -263.60278386
=========== ===================
* Number of unique alpha determinants 373080
* Number of unique beta determinants 372844
.. >>>>> [ RES MEM : 6.329399 GB ] [ VIRT MEM : 16.360767 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36866.087037 s ] [ CPU TIME: 2465233.518291 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 5242880
* Number of threads for diagonalization 128
* Memory(Gb) 9.302165869623423
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -263.5172285641 0.004416 0.189E-02
1 -263.5286475039 0.003983 0.183E-03
2 -263.5288751028 0.003988 0.131E-04
3 -263.5289083981 0.004004 0.184E-05
4 -263.5289148383 0.004004 0.362E-06
5 -263.5289163229 0.003995 0.756E-07
6 -263.5289166296 0.003990 0.193E-07
7 -263.5289167024 0.003989 0.465E-08
8 -263.5289167192 0.003989 0.100E-08
9 -263.5289167227 0.003989 0.187E-09
10 -263.5289167233 0.003988 0.347E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 11.340103 GB ] [ VIRT MEM : 22.244328 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 66810.754517 s ] [ CPU TIME: 2498968.375723 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.871376 GB ] [ VIRT MEM : 15.836109 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 66811.284207 s ] [ CPU TIME: 2498984.008787 s ] <<<<< ..
* Energy of state 1 -263.5289167233309
* S^2 of state 1 0.3988435015664863E-02
* Saved determinants 5242880
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 5.855457 GB ] [ VIRT MEM : 15.836109 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 66843.953432 s ] [ CPU TIME: 2499255.291047 s ] <<<<< ..
* Number of generators 5242873
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 6.052509 GB ] [ VIRT MEM : 16.113068 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 66846.695858 s ] [ CPU TIME: 2499379.380021 s ] <<<<< ..
* Number of selectors 5242873
* pt2_n_tasks_max 525
* PT2 Energy denominator -263.5289167233309
.. >>>>> [ RES MEM : 6.677876 GB ] [ VIRT MEM : 16.738564 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 66849.016785 s ] [ CPU TIME: 2499576.835028 s ] <<<<< ..
* Number of generators 5242873
* Number of comb teeth 100
.. >>>>> [ RES MEM : 6.677876 GB ] [ VIRT MEM : 16.738564 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 66849.076986 s ] [ CPU TIME: 2499576.895098 s ] <<<<< ..
* Number of selectors 5242873
* pt2_n_tasks_max 525
* Number of tasks 5677619
* Number of fragmented tasks 11241
* Number of threads for PT2 128
* Memory (Gb) 58.56300021227449
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -263.585638 0.115E-02 0.412741 0.132E-01 0.008229 0.112E-03 5520.8615
4 -263.585956 0.854E-03 0.417146 0.102E-01 0.008240 0.762E-04 6535.5262
5 -263.585278 0.974E-03 0.414677 0.803E-02 0.008102 0.161E-03 7436.9791
6 -263.584767 0.946E-03 0.410842 0.764E-02 0.008020 0.155E-03 8355.6725
7 -263.584619 0.804E-03 0.408943 0.667E-02 0.008010 0.129E-03 9051.6473
8 -263.584591 0.692E-03 0.406745 0.607E-02 0.008041 0.115E-03 9870.4480
9 -263.584680 0.614E-03 0.406289 0.533E-02 0.008072 0.106E-03 10602.0948
10 -263.584176 0.749E-03 0.401216 0.709E-02 0.008023 0.105E-03 10703.6841
11 -263.583798 0.777E-03 0.397635 0.734E-02 0.007983 0.104E-03 10830.2311
12 -263.584302 0.895E-03 0.402190 0.824E-02 0.008039 0.113E-03 11271.6671
13 -263.584347 0.826E-03 0.402759 0.758E-02 0.008039 0.104E-03 11410.7910
14 -263.584712 0.849E-03 0.405336 0.744E-02 0.008091 0.111E-03 11875.2974
15 -263.585087 0.876E-03 0.408310 0.755E-02 0.008136 0.113E-03 12080.7750
16 -263.584992 0.824E-03 0.407605 0.709E-02 0.008124 0.106E-03 12137.0835
17 -263.585041 0.772E-03 0.407917 0.665E-02 0.008136 0.100E-03 12255.2463
18 -263.584857 0.751E-03 0.406312 0.647E-02 0.008113 0.974E-04 12581.0299
19 -263.584551 0.777E-03 0.403868 0.663E-02 0.008072 0.100E-03 13045.8424
20 -263.584684 0.749E-03 0.404569 0.633E-02 0.008096 0.980E-04 13513.0657
21 -263.584504 0.735E-03 0.403453 0.612E-02 0.008066 0.978E-04 13569.4353
22 -263.584255 0.743E-03 0.401208 0.625E-02 0.008039 0.972E-04 13707.3792
23 -263.584248 0.710E-03 0.401834 0.600E-02 0.008027 0.936E-04 13820.6377
24 -263.584335 0.685E-03 0.402432 0.578E-02 0.008040 0.906E-04 13990.5062
25 -263.584426 0.661E-03 0.402920 0.555E-02 0.008054 0.879E-04 14109.4141
26 -263.584205 0.673E-03 0.401096 0.564E-02 0.008027 0.888E-04 14204.2640
27 -263.584051 0.666E-03 0.400196 0.550E-02 0.008001 0.894E-04 14648.0799
28 -263.583880 0.663E-03 0.398951 0.546E-02 0.007979 0.886E-04 14978.1803
29 -263.583743 0.655E-03 0.397618 0.544E-02 0.007964 0.867E-04 15305.3578
30 -263.583490 0.681E-03 0.395473 0.566E-02 0.007932 0.896E-04 15601.8194
31 -263.583643 0.676E-03 0.396725 0.562E-02 0.007952 0.889E-04 15707.8006
32 -263.583574 0.658E-03 0.396223 0.546E-02 0.007941 0.867E-04 16041.0294
33 -263.583385 0.665E-03 0.394521 0.553E-02 0.007920 0.873E-04 16183.5025
34 -263.583299 0.651E-03 0.393844 0.541E-02 0.007907 0.856E-04 16519.2395
35 -263.583452 0.647E-03 0.394811 0.533E-02 0.007932 0.860E-04 16625.8596
36 -263.583208 0.675E-03 0.392821 0.555E-02 0.007899 0.896E-04 16746.1910
37 -263.583175 0.656E-03 0.392640 0.540E-02 0.007893 0.867E-04 16840.8543
38 -263.583178 0.638E-03 0.392793 0.526E-02 0.007891 0.844E-04 16927.7470
39 -263.583246 0.625E-03 0.393492 0.517E-02 0.007898 0.825E-04 17043.7794
40 -263.583270 0.610E-03 0.393689 0.505E-02 0.007900 0.804E-04 17167.7221
41 -263.583282 0.595E-03 0.393797 0.492E-02 0.007901 0.784E-04 17345.3359
42 -263.583227 0.583E-03 0.393548 0.481E-02 0.007891 0.771E-04 17519.3608
43 -263.583142 0.575E-03 0.393123 0.471E-02 0.007877 0.768E-04 17748.7247
44 -263.583232 0.569E-03 0.394002 0.469E-02 0.007886 0.755E-04 17818.0743
45 -263.583152 0.562E-03 0.393526 0.461E-02 0.007873 0.749E-04 17931.1545
46 -263.583381 0.593E-03 0.395436 0.486E-02 0.007901 0.786E-04 17994.4481
47 -263.583365 0.580E-03 0.395482 0.475E-02 0.007896 0.771E-04 18146.5287
48 -263.583362 0.568E-03 0.395600 0.465E-02 0.007892 0.755E-04 18248.6760
49 -263.583448 0.561E-03 0.396240 0.458E-02 0.007903 0.748E-04 18342.1072
50 -263.583452 0.549E-03 0.396171 0.449E-02 0.007905 0.733E-04 18433.7277
51 -263.583468 0.539E-03 0.396450 0.442E-02 0.007904 0.719E-04 18512.0364
52 -263.583403 0.533E-03 0.395931 0.436E-02 0.007896 0.710E-04 18585.3372
53 -263.583572 0.549E-03 0.397261 0.448E-02 0.007918 0.731E-04 18628.3448
54 -263.583650 0.546E-03 0.397977 0.447E-02 0.007926 0.723E-04 18708.4050
55 -263.583768 0.549E-03 0.398827 0.447E-02 0.007944 0.731E-04 18779.1213
56 -263.583659 0.550E-03 0.397814 0.451E-02 0.007933 0.727E-04 18804.3199
57 -263.583740 0.546E-03 0.398397 0.446E-02 0.007945 0.725E-04 18808.3283
58 -263.583712 0.538E-03 0.398324 0.439E-02 0.007938 0.714E-04 18907.0095
59 -263.583692 0.529E-03 0.397940 0.433E-02 0.007939 0.702E-04 18913.9009
60 -263.583623 0.525E-03 0.397361 0.430E-02 0.007930 0.695E-04 18966.3377
61 -263.583566 0.519E-03 0.396818 0.426E-02 0.007924 0.686E-04 19019.9898
62 -263.583537 0.512E-03 0.396692 0.419E-02 0.007919 0.677E-04 19082.7251
63 -263.583517 0.504E-03 0.396756 0.413E-02 0.007913 0.669E-04 19175.3508
64 -263.583545 0.496E-03 0.397173 0.407E-02 0.007914 0.659E-04 19187.6308
65 -263.583542 0.489E-03 0.397179 0.401E-02 0.007913 0.648E-04 19232.4873
67 -263.583649 0.481E-03 0.398064 0.395E-02 0.007926 0.638E-04 19283.5167
68 -263.583755 0.484E-03 0.399113 0.400E-02 0.007936 0.634E-04 19347.6704
69 -263.583587 0.506E-03 0.397815 0.415E-02 0.007913 0.665E-04 19434.4910
70 -263.583464 0.514E-03 0.396776 0.423E-02 0.007898 0.673E-04 19446.4750
71 -263.583458 0.506E-03 0.396858 0.417E-02 0.007895 0.664E-04 19547.0266
72 -263.583519 0.503E-03 0.397521 0.416E-02 0.007901 0.657E-04 19562.2925
73 -263.583505 0.496E-03 0.397369 0.411E-02 0.007899 0.648E-04 19601.5060
74 -263.583423 0.493E-03 0.396726 0.405E-02 0.007889 0.648E-04 19695.7282
75 -263.583525 0.497E-03 0.397620 0.409E-02 0.007901 0.651E-04 19742.3431
76 -263.583433 0.499E-03 0.396861 0.411E-02 0.007890 0.652E-04 19794.6627
77 -263.583519 0.500E-03 0.397723 0.415E-02 0.007899 0.649E-04 19876.3284
78 -263.583515 0.493E-03 0.397649 0.410E-02 0.007899 0.640E-04 19960.5014
79 -263.583467 0.489E-03 0.397215 0.407E-02 0.007893 0.634E-04 19973.2110
80 -263.583426 0.485E-03 0.396919 0.403E-02 0.007888 0.629E-04 20074.5894
81 -263.583382 0.481E-03 0.396469 0.400E-02 0.007884 0.622E-04 20101.1469
82 -263.583307 0.481E-03 0.395906 0.399E-02 0.007873 0.623E-04 20176.1331
83 -263.583374 0.480E-03 0.396386 0.395E-02 0.007882 0.629E-04 20183.7716
84 -263.583362 0.475E-03 0.396246 0.391E-02 0.007881 0.621E-04 20271.1546
85 -263.583346 0.469E-03 0.396013 0.387E-02 0.007881 0.614E-04 20329.8757
86 -263.583369 0.464E-03 0.396179 0.383E-02 0.007884 0.608E-04 20406.0413
87 -263.583299 0.464E-03 0.395693 0.381E-02 0.007874 0.609E-04 20485.4453
88 -263.583352 0.462E-03 0.396143 0.380E-02 0.007881 0.606E-04 20490.8904
89 -263.583376 0.459E-03 0.396266 0.378E-02 0.007885 0.601E-04 20541.6383
90 -263.583422 0.457E-03 0.396680 0.376E-02 0.007890 0.597E-04 20565.3392
91 -263.583420 0.452E-03 0.396647 0.372E-02 0.007890 0.590E-04 20664.9866
92 -263.583403 0.447E-03 0.396504 0.368E-02 0.007888 0.584E-04 20725.7857
93 -263.583403 0.442E-03 0.396531 0.364E-02 0.007887 0.578E-04 20787.1345
94 -263.583346 0.441E-03 0.396047 0.364E-02 0.007880 0.576E-04 20799.7977
95 -263.583332 0.438E-03 0.395851 0.361E-02 0.007881 0.573E-04 20838.6259
96 -263.583302 0.434E-03 0.395603 0.358E-02 0.007877 0.568E-04 20905.4046
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972 -263.582930 0.120E-03 0.392841 0.101E-02 0.007825 0.154E-04 38633.6199
973 -263.582929 0.120E-03 0.392846 0.101E-02 0.007824 0.154E-04 38640.9679
974 -263.582927 0.120E-03 0.392824 0.101E-02 0.007824 0.153E-04 38657.9443
975 -263.582924 0.120E-03 0.392797 0.100E-02 0.007824 0.153E-04 38662.9303
976 -263.582918 0.120E-03 0.392748 0.100E-02 0.007823 0.153E-04 38667.0299
977 -263.582920 0.120E-03 0.392758 0.100E-02 0.007823 0.153E-04 38679.2709
979 -263.582938 0.121E-03 0.392920 0.101E-02 0.007825 0.154E-04 38704.7873
981 -263.582935 0.120E-03 0.392910 0.101E-02 0.007825 0.154E-04 38708.8932
982 -263.582930 0.120E-03 0.392867 0.101E-02 0.007824 0.154E-04 38720.4076
983 -263.582930 0.120E-03 0.392873 0.101E-02 0.007824 0.154E-04 38730.9840
984 -263.582931 0.120E-03 0.392882 0.101E-02 0.007824 0.153E-04 38737.5674
985 -263.582933 0.120E-03 0.392886 0.101E-02 0.007825 0.153E-04 38758.6979
986 -263.582928 0.120E-03 0.392843 0.101E-02 0.007824 0.153E-04 38766.5839
987 -263.582928 0.120E-03 0.392849 0.101E-02 0.007824 0.153E-04 38784.9786
989 -263.582926 0.120E-03 0.392819 0.100E-02 0.007824 0.153E-04 38789.6008
990 -263.582924 0.119E-03 0.392805 0.100E-02 0.007824 0.153E-04 38792.5903
991 -263.582922 0.119E-03 0.392784 0.100E-02 0.007824 0.153E-04 38798.5499
992 -263.582920 0.119E-03 0.392775 0.100E-02 0.007823 0.152E-04 38810.9961
994 -263.582911 0.119E-03 0.392693 0.100E-02 0.007822 0.152E-04 38812.9905
995 -263.582921 0.119E-03 0.392778 0.100E-02 0.007823 0.153E-04 38822.1300
996 -263.582925 0.119E-03 0.392811 0.100E-02 0.007824 0.153E-04 38837.3161
997 -263.582925 0.119E-03 0.392808 0.100E-02 0.007824 0.152E-04 38846.0477
998 -263.582930 0.119E-03 0.392839 0.100E-02 0.007825 0.153E-04 38863.2757
1000 -263.582939 0.119E-03 0.392917 0.100E-02 0.007826 0.152E-04 38866.8939
1001 -263.582937 0.119E-03 0.392904 0.100E-02 0.007826 0.152E-04 38870.4183
1002 -263.582932 0.119E-03 0.392864 0.100E-02 0.007825 0.152E-04 38876.6403
1003 -263.582931 0.119E-03 0.392849 0.999E-03 0.007825 0.152E-04 38888.0488
1004 -263.582936 0.119E-03 0.392906 0.100E-02 0.007825 0.152E-04 38893.2282
1005 -263.582940 0.119E-03 0.392931 0.999E-03 0.007826 0.152E-04 38900.1279
1006 -263.582934 0.119E-03 0.392883 0.100E-02 0.007825 0.152E-04 38912.2007
1008 -263.582940 0.119E-03 0.392925 0.999E-03 0.007826 0.152E-04 38915.9177
1009 -263.582934 0.119E-03 0.392882 0.999E-03 0.007825 0.152E-04 38918.8394
1010 -263.582934 0.119E-03 0.392877 0.998E-03 0.007825 0.152E-04 38923.9992
1011 -263.582934 0.119E-03 0.392880 0.997E-03 0.007825 0.152E-04 38937.3267
1013 -263.582938 0.119E-03 0.392929 0.996E-03 0.007826 0.152E-04 38946.1906
1014 -263.582942 0.118E-03 0.392953 0.995E-03 0.007826 0.151E-04 38948.8504
1015 -263.582947 0.118E-03 0.392993 0.995E-03 0.007827 0.151E-04 38963.5212
1016 -263.582947 0.118E-03 0.392999 0.994E-03 0.007827 0.151E-04 38964.7229
1017 -263.582946 0.118E-03 0.392986 0.993E-03 0.007827 0.151E-04 38968.0841
1018 -263.582944 0.118E-03 0.392973 0.992E-03 0.007826 0.151E-04 38974.5033
1019 -263.582938 0.118E-03 0.392925 0.992E-03 0.007826 0.151E-04 38990.4646
1021 -263.582937 0.118E-03 0.392917 0.990E-03 0.007825 0.151E-04 39016.1837
1023 -263.582937 0.118E-03 0.392909 0.989E-03 0.007826 0.150E-04 39043.4137
1026 -263.582929 0.118E-03 0.392845 0.988E-03 0.007825 0.150E-04 39050.7905
1027 -263.582936 0.118E-03 0.392896 0.988E-03 0.007826 0.150E-04 39057.0141
1028 -263.582936 0.118E-03 0.392886 0.987E-03 0.007826 0.150E-04 39067.4949
1029 -263.582934 0.117E-03 0.392872 0.986E-03 0.007825 0.150E-04 39072.6800
1030 -263.582932 0.117E-03 0.392866 0.985E-03 0.007825 0.150E-04 39077.7577
1031 -263.582932 0.117E-03 0.392866 0.984E-03 0.007825 0.150E-04 39084.5550
1032 -263.582935 0.117E-03 0.392880 0.983E-03 0.007825 0.150E-04 39093.2710
1034 -263.582928 0.117E-03 0.392813 0.984E-03 0.007825 0.150E-04 39104.3442
1035 -263.582928 0.117E-03 0.392804 0.983E-03 0.007825 0.150E-04 39124.2762
1039 -263.582941 0.117E-03 0.392927 0.981E-03 0.007826 0.149E-04 39127.8043
1040 -263.582948 0.117E-03 0.392990 0.982E-03 0.007827 0.149E-04 39149.7140
1042 -263.582948 0.117E-03 0.393002 0.981E-03 0.007827 0.149E-04 39164.5014
1043 -263.582951 0.117E-03 0.393025 0.980E-03 0.007827 0.149E-04 39174.6721
1044 -263.582950 0.117E-03 0.393007 0.979E-03 0.007827 0.149E-04 39177.3965
1045 -263.582945 0.117E-03 0.392967 0.979E-03 0.007827 0.149E-04 39185.5009
1046 -263.582947 0.116E-03 0.392981 0.978E-03 0.007827 0.149E-04 39189.0836
1047 -263.582945 0.116E-03 0.392967 0.978E-03 0.007827 0.149E-04 39206.2309
1048 -263.582946 0.116E-03 0.392979 0.977E-03 0.007827 0.148E-04 39207.9289
1049 -263.582943 0.116E-03 0.392959 0.976E-03 0.007826 0.148E-04 39224.6220
1051 -263.582939 0.116E-03 0.392915 0.975E-03 0.007826 0.148E-04 39231.0945
1052 -263.582935 0.116E-03 0.392887 0.974E-03 0.007826 0.148E-04 39237.3217
1053 -263.582937 0.116E-03 0.392896 0.973E-03 0.007826 0.148E-04 39253.0591
1056 -263.582935 0.116E-03 0.392886 0.971E-03 0.007825 0.148E-04 39256.7042
1057 -263.582937 0.115E-03 0.392910 0.970E-03 0.007826 0.148E-04 39280.5403
1060 -263.582932 0.115E-03 0.392863 0.968E-03 0.007825 0.147E-04 39288.0322
1061 -263.582930 0.115E-03 0.392843 0.967E-03 0.007825 0.147E-04 39292.9948
1062 -263.582927 0.115E-03 0.392807 0.967E-03 0.007825 0.147E-04 39308.6938
1064 -263.582952 0.113E-03 0.392970 0.952E-03 0.007829 0.144E-04 39315.0510
1065 -263.582950 0.113E-03 0.392962 0.951E-03 0.007828 0.144E-04 39317.3222
1066 -263.582945 0.113E-03 0.392922 0.951E-03 0.007828 0.144E-04 39325.3653
1067 -263.582943 0.113E-03 0.392913 0.950E-03 0.007827 0.144E-04 39335.3403
1068 -263.582940 0.113E-03 0.392882 0.950E-03 0.007827 0.144E-04 39343.2275
1070 -263.582933 0.113E-03 0.392829 0.949E-03 0.007826 0.144E-04 39360.8125
1071 -263.582937 0.113E-03 0.392850 0.949E-03 0.007827 0.144E-04 39362.7963
1072 -263.582934 0.113E-03 0.392822 0.948E-03 0.007826 0.144E-04 39387.3747
1074 -263.582941 0.113E-03 0.392882 0.949E-03 0.007827 0.144E-04 39415.4207
1076 -263.582941 0.113E-03 0.392887 0.948E-03 0.007827 0.144E-04 39416.5213
1077 -263.582938 0.113E-03 0.392863 0.947E-03 0.007827 0.144E-04 39421.7984
1078 -263.582939 0.113E-03 0.392877 0.947E-03 0.007827 0.144E-04 39441.9454
1080 -263.582940 0.112E-03 0.392897 0.945E-03 0.007827 0.143E-04 39461.8989
1081 -263.582940 0.112E-03 0.392890 0.945E-03 0.007827 0.143E-04 39468.1150
1082 -263.582940 0.112E-03 0.392886 0.944E-03 0.007827 0.143E-04 39471.3355
1084 -263.582937 0.112E-03 0.392870 0.942E-03 0.007827 0.143E-04 39475.2310
1085 -263.582933 0.112E-03 0.392828 0.943E-03 0.007826 0.143E-04 39495.2303
1088 -263.582926 0.112E-03 0.392772 0.941E-03 0.007825 0.143E-04 39499.8239
1089 -263.582931 0.112E-03 0.392812 0.941E-03 0.007826 0.143E-04 39521.0275
1090 -263.582933 0.112E-03 0.392825 0.940E-03 0.007826 0.142E-04 39524.1254
1091 -263.582931 0.112E-03 0.392813 0.939E-03 0.007826 0.142E-04 39534.4800
1092 -263.582931 0.111E-03 0.392810 0.938E-03 0.007826 0.142E-04 39549.2683
1095 -263.582934 0.111E-03 0.392827 0.937E-03 0.007826 0.142E-04 39550.5308
1096 -263.582938 0.111E-03 0.392856 0.936E-03 0.007827 0.142E-04 39573.6708
1097 -263.582934 0.111E-03 0.392818 0.936E-03 0.007826 0.142E-04 39578.9779
1098 -263.582941 0.111E-03 0.392876 0.937E-03 0.007827 0.142E-04 39583.3482
1099 -263.582936 0.112E-03 0.392838 0.937E-03 0.007827 0.142E-04 39588.6293
1100 -263.582934 0.111E-03 0.392818 0.936E-03 0.007827 0.142E-04 39598.9159
1102 -263.582934 0.111E-03 0.392806 0.935E-03 0.007827 0.142E-04 39603.3922
1103 -263.582931 0.111E-03 0.392782 0.935E-03 0.007826 0.142E-04 39611.1050
1104 -263.582926 0.111E-03 0.392747 0.935E-03 0.007826 0.142E-04 39623.2154
1105 -263.582924 0.111E-03 0.392727 0.934E-03 0.007825 0.142E-04 39627.7270
1106 -263.582923 0.111E-03 0.392715 0.933E-03 0.007825 0.142E-04 39643.7343
1107 -263.582924 0.111E-03 0.392731 0.933E-03 0.007825 0.142E-04 39651.3029
1108 -263.582924 0.111E-03 0.392727 0.932E-03 0.007825 0.142E-04 39658.7520
1109 -263.582917 0.111E-03 0.392669 0.933E-03 0.007825 0.142E-04 39663.4343
1110 -263.582913 0.111E-03 0.392640 0.932E-03 0.007824 0.142E-04 39680.0715
1112 -263.582920 0.111E-03 0.392689 0.931E-03 0.007825 0.142E-04 39682.4547
1113 -263.582921 0.111E-03 0.392704 0.931E-03 0.007825 0.141E-04 39684.3317
1114 -263.582922 0.111E-03 0.392706 0.930E-03 0.007825 0.141E-04 39687.4875
1115 -263.582925 0.111E-03 0.392722 0.929E-03 0.007826 0.141E-04 39692.6707
1116 -263.582926 0.111E-03 0.392741 0.928E-03 0.007826 0.141E-04 39704.7587
1117 -263.582924 0.110E-03 0.392738 0.928E-03 0.007825 0.141E-04 39712.4978
1118 -263.582925 0.110E-03 0.392748 0.927E-03 0.007825 0.141E-04 39720.0625
1119 -263.582925 0.110E-03 0.392750 0.926E-03 0.007825 0.141E-04 39734.4589
1120 -263.582925 0.110E-03 0.392741 0.925E-03 0.007825 0.141E-04 39737.9858
1121 -263.582924 0.110E-03 0.392731 0.924E-03 0.007825 0.141E-04 39742.8137
1122 -263.582923 0.110E-03 0.392721 0.924E-03 0.007825 0.140E-04 39761.5788
1123 -263.582921 0.110E-03 0.392704 0.923E-03 0.007825 0.140E-04 39772.9048
1124 -263.582919 0.110E-03 0.392681 0.923E-03 0.007825 0.140E-04 39779.9948
1126 -263.582919 0.110E-03 0.392691 0.921E-03 0.007825 0.140E-04 39790.8512
1127 -263.582917 0.110E-03 0.392667 0.921E-03 0.007825 0.140E-04 39811.7855
1128 -263.582920 0.110E-03 0.392692 0.920E-03 0.007825 0.140E-04 39817.0826
1129 -263.582923 0.109E-03 0.392716 0.920E-03 0.007825 0.140E-04 39819.6329
1130 -263.582919 0.109E-03 0.392684 0.919E-03 0.007825 0.140E-04 39831.6545
1131 -263.582921 0.109E-03 0.392701 0.919E-03 0.007825 0.140E-04 39832.7114
1132 -263.582920 0.109E-03 0.392698 0.918E-03 0.007825 0.140E-04 39837.0870
1133 -263.582920 0.109E-03 0.392692 0.917E-03 0.007825 0.139E-04 39844.5291
1134 -263.582926 0.109E-03 0.392742 0.918E-03 0.007826 0.140E-04 39859.4993
1138 -263.582926 0.109E-03 0.392754 0.916E-03 0.007825 0.139E-04 39883.8446
1140 -263.582921 0.109E-03 0.392708 0.916E-03 0.007825 0.139E-04 39885.7190
1141 -263.582923 0.109E-03 0.392728 0.915E-03 0.007825 0.139E-04 39892.0195
1142 -263.582928 0.109E-03 0.392767 0.915E-03 0.007826 0.139E-04 39897.1411
1143 -263.582925 0.109E-03 0.392747 0.914E-03 0.007826 0.139E-04 39911.6408
1144 -263.582923 0.109E-03 0.392721 0.914E-03 0.007825 0.139E-04 39915.0014
1145 -263.582925 0.109E-03 0.392744 0.913E-03 0.007825 0.139E-04 39916.7437
1146 -263.582926 0.109E-03 0.392750 0.913E-03 0.007826 0.139E-04 39918.6216
1147 -263.582925 0.109E-03 0.392734 0.912E-03 0.007826 0.139E-04 39941.7731
1149 -263.582925 0.108E-03 0.392736 0.911E-03 0.007826 0.138E-04 39953.7746
1151 -263.582928 0.108E-03 0.392757 0.909E-03 0.007826 0.138E-04 39968.6394
1152 -263.582925 0.108E-03 0.392743 0.909E-03 0.007826 0.138E-04 39970.4614
1153 -263.582922 0.108E-03 0.392717 0.908E-03 0.007825 0.138E-04 39977.9151
1154 -263.582922 0.108E-03 0.392724 0.908E-03 0.007825 0.138E-04 39982.3114
1155 -263.582925 0.108E-03 0.392742 0.907E-03 0.007826 0.138E-04 39994.7806
1156 -263.582930 0.108E-03 0.392783 0.907E-03 0.007826 0.138E-04 40004.3505
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
7.827859085960502E-003
-------
.. >>>>> [ RES MEM : 6.458588 GB ] [ VIRT MEM : 16.729313 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 106880.407957 s ] [ CPU TIME: 7605360.372264 s ] <<<<< ..
* Number of generators 5242873
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 6.382046 GB ] [ VIRT MEM : 16.652649 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 106880.572768 s ] [ CPU TIME: 7605360.535966 s ] <<<<< ..
* Number of selectors 5242873
* pt2_n_tasks_max 525
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9390495261683862
Summary at N_det = 5242880
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.52891672
# PT2 -0.05402633 0.00010819
# rPT2 -0.05360670 0.00010735
#
# E+PT2 -263.58294305 0.00010819
# E+rPT2 -263.58252343 0.00010735
# ============ =============================
N_det = 5242880
N_states = 1
* State 1
< S^2 > = 3.988435015664863E-003
E = -263.528916723331
Variance = 0.392885167782832 +/- 9.083961398391626E-004
PT norm = 8.847518909819013E-002 +/- 7.812847133068792E-005
PT2 = -5.402632813822259E-002 +/- 1.081932826016264E-004
rPT2 = -5.360670242557220E-002 +/- 1.073529389232714E-004
E+PT2 = -263.582943051469 +/- 1.081932826016264E-004
E+rPT2 = -263.582523425756 +/- 1.073529389232714E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.082044170655
Ven = -1032.24881314214
Vee = 296.286877017864
Vecp = 0.000000000000000E+000
T = 263.350975230288
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0620 -263.60345535
-0.0709 -263.60495560
-0.0808 -263.60517304
-0.0920 -263.60450889
-0.1042 -263.60443708
-0.1185 -263.60390882
-0.1349 -263.60405133
=========== ===================
* Number of unique alpha determinants 632614
* Number of unique beta determinants 632420
.. >>>>> [ RES MEM : 9.248440 GB ] [ VIRT MEM : 19.614567 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 117271.615934 s ] [ CPU TIME: 7617034.210360 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 10485760
* Number of threads for diagonalization 128
* Memory(Gb) 18.00819271430373
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -263.5289167233 0.003988 0.167E-02
1 -263.5393999840 0.003562 0.961E-04
2 -263.5395851986 0.003537 0.649E-05
3 -263.5396086883 0.003536 0.124E-05
4 -263.5396136131 0.003527 0.261E-06
5 -263.5396146054 0.003516 0.580E-07
6 -263.5396148247 0.003512 0.155E-07
7 -263.5396148841 0.003510 0.451E-08
8 -263.5396149003 0.003510 0.123E-08
9 -263.5396149043 0.003509 0.261E-09
10 -263.5396149052 0.003509 0.515E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 19.827557 GB ] [ VIRT MEM : 31.744240 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 170949.127999 s ] [ CPU TIME: 7676725.843621 s ] <<<<< ..
.. >>>>> [ RES MEM : 8.890079 GB ] [ VIRT MEM : 18.929771 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 170950.207606 s ] [ CPU TIME: 7676731.278346 s ] <<<<< ..
* Energy of state 1 -263.5396149051737
* S^2 of state 1 0.3509050378064752E-02
* Saved determinants 10485760
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 8.910191 GB ] [ VIRT MEM : 18.959557 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 171017.369732 s ] [ CPU TIME: 7677262.557213 s ] <<<<< ..
* Number of generators 10485746
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 9.118084 GB ] [ VIRT MEM : 19.459965 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 171022.912771 s ] [ CPU TIME: 7677439.442770 s ] <<<<< ..
* Number of selectors 10485746
* pt2_n_tasks_max 870
* PT2 Energy denominator -263.5396149051737
.. >>>>> [ RES MEM : 10.524742 GB ] [ VIRT MEM : 20.870937 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 171028.894821 s ] [ CPU TIME: 7677941.558479 s ] <<<<< ..
* Number of generators 10485746
* Number of comb teeth 100
.. >>>>> [ RES MEM : 10.524742 GB ] [ VIRT MEM : 20.870937 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 171029.028678 s ] [ CPU TIME: 7677941.692176 s ] <<<<< ..
* Number of selectors 10485746
* pt2_n_tasks_max 870
* Number of tasks 11122473
* Number of fragmented tasks 11597
* Number of threads for PT2 128
* Memory (Gb) 59.15755923621357
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Samples Energy Variance Norm^2 Seconds
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