Ec/output/pyrrole_opt.fci.out
2021-07-30 11:29:51 +02:00

6162 lines
381 KiB
Plaintext

~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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 pyrrole_opt
as a single-node job before re-submitting the current job.
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Date: 19/06/2021 03:50:32
===============
Quantum Package
===============
Git Commit: Merge branch 'master' into dev
Git Date : Sat Jun 19 00:36:08 2021 +0200
Git SHA1 : 50111861f21670f8006ee5e5bece89a713b5d9b6
EZFIO Dir : pyrrole_opt
Task server running : tcp://10.131.16.143:41279
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.015263 GB ] [ VIRT MEM : 0.202171 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.000308 s ] [ CPU TIME: 0.043708 s ] <<<<< ..
* mo_num 95
MO map initialized: 10399080
.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.018604 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.090317 s ] [ CPU TIME: 0.335100 s ] <<<<< ..
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.018948 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.404546 s ] [ CPU TIME: 39.801104 s ] <<<<< ..
* N_int 2
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.018948 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.444128 s ] [ CPU TIME: 39.801928 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.018948 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.455949 s ] [ CPU TIME: 39.802538 s ] <<<<< ..
AO map initialized : 12753775
Providing the AO integrals
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019165 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.623292 s ] [ CPU TIME: 61.026443 s ] <<<<< ..
.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.019165 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.624160 s ] [ CPU TIME: 61.137445 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.019222 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.856218 s ] [ CPU TIME: 90.555746 s ] <<<<< ..
.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.019222 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.859861 s ] [ CPU TIME: 91.019505 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.019276 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.918337 s ] [ CPU TIME: 98.398426 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.019325 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.994346 s ] [ CPU TIME: 107.994617 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.019325 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.997952 s ] [ CPU TIME: 108.452471 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.019501 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.114808 s ] [ CPU TIME: 123.289306 s ] <<<<< ..
.. >>>>> [ IO READ: is_periodic ] <<<<< ..
.. >>>>> [ RES MEM : 0.022118 GB ] [ VIRT MEM : 8.797890 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.214271 s ] [ CPU TIME: 131.687284 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.022232 GB ] [ VIRT MEM : 8.797890 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.218107 s ] [ CPU TIME: 132.178426 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.022354 GB ] [ VIRT MEM : 8.797890 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.419399 s ] [ CPU TIME: 157.743737 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.022366 GB ] [ VIRT MEM : 8.797890 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.581028 s ] [ CPU TIME: 178.269523 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.022388 GB ] [ VIRT MEM : 8.797890 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.790454 s ] [ CPU TIME: 204.869451 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 1.121457 0.331670
C 6.000000 0.000000 -1.121457 0.331670
C 6.000000 0.000000 0.712108 -0.981660
C 6.000000 0.000000 -0.712108 -0.981660
N 7.000000 0.000000 0.000000 1.116217
H 1.000000 0.000000 0.000000 2.118071
H 1.000000 0.000000 2.104265 0.766408
H 1.000000 0.000000 -2.104265 0.766408
H 1.000000 0.000000 1.358539 -1.840675
H 1.000000 0.000000 -1.358539 -1.840675
================ ============ ============ ============ ============
Minimal interatomic distance found: 1.0019 Angstrom
Sorting the map
AO integrals provided:
Size of AO map : 79.9365100860596 MB
Number of AO integrals : 6728921
cpu time : 402.024698000000 s
wall time : 3.44854712486267 s ( x 116.577991671205 )
AO -> MO integrals transformation
---------------------------------
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.117405 GB ] [ VIRT MEM : 8.955414 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.920649 s ] [ CPU TIME: 443.663761 s ] <<<<< ..
Read mo_coef
Buffers : 29.57607 MB / core
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 0.765774 GB ] [ VIRT MEM : 11.693024 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.245428 s ] [ CPU TIME: 463.468641 s ] <<<<< ..
.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.765774 GB ] [ VIRT MEM : 11.693024 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.251170 s ] [ CPU TIME: 464.201817 s ] <<<<< ..
2.000000 % in 2.69755911827087 s 195.232471466064 MB
Molecular integrals provided:
Size of MO map 195.232471466064 MB
Number of MO integrals: 10399080
cpu time : 331.296231000000 s
wall time : 3.58547496795654 s ( x 92.3995381255763 )
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 0.660347 GB ] [ VIRT MEM : 9.508167 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.501420 s ] [ CPU TIME: 774.571837 s ] <<<<< ..
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.660347 GB ] [ VIRT MEM : 9.508167 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.519645 s ] [ CPU TIME: 776.887147 s ] <<<<< ..
* mo_label MCSCF
* Number of determinants 1
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.660347 GB ] [ VIRT MEM : 9.508167 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.536811 s ] [ CPU TIME: 779.067803 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.660347 GB ] [ VIRT MEM : 9.508167 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.537761 s ] [ CPU TIME: 779.189073 s ] <<<<< ..
* Dimension of the psi arrays 163840
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.665234 GB ] [ VIRT MEM : 9.513062 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.542978 s ] [ CPU TIME: 779.852778 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 0.665966 GB ] [ VIRT MEM : 9.513062 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.558068 s ] [ CPU TIME: 781.773031 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 0.665966 GB ] [ VIRT MEM : 9.513062 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.559039 s ] [ CPU TIME: 781.895720 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 1.413303 GB ] [ VIRT MEM : 11.400856 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.861281 s ] [ CPU TIME: 816.738373 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 1.413303 GB ] [ VIRT MEM : 11.400856 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.862113 s ] [ CPU TIME: 816.786417 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.413303 GB ] [ VIRT MEM : 11.400856 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.964822 s ] [ CPU TIME: 818.118205 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.421001 GB ] [ VIRT MEM : 11.456341 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.143712 s ] [ CPU TIME: 840.738274 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.421001 GB ] [ VIRT MEM : 11.456341 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.144748 s ] [ CPU TIME: 840.873136 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 1.422050 GB ] [ VIRT MEM : 11.456341 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.240551 s ] [ CPU TIME: 853.134991 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 1.422050 GB ] [ VIRT MEM : 11.456341 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.241642 s ] [ CPU TIME: 853.274095 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.422050 GB ] [ VIRT MEM : 11.456341 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.241896 s ] [ CPU TIME: 853.307644 s ] <<<<< ..
* Nuclear repulsion energy 161.2755758666519
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 1.422050 GB ] [ VIRT MEM : 11.456341 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.242819 s ] [ CPU TIME: 853.424191 s ] <<<<< ..
.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< ..
.. >>>>> [ RES MEM : 1.430950 GB ] [ VIRT MEM : 11.464931 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.426000 s ] [ CPU TIME: 876.689155 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.431381 GB ] [ VIRT MEM : 11.465065 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.091066 s ] [ CPU TIME: 963.503918 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.431381 GB ] [ VIRT MEM : 11.469959 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.111580 s ] [ CPU TIME: 966.062767 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 1.431381 GB ] [ VIRT MEM : 11.469959 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.112659 s ] [ CPU TIME: 966.201333 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.431381 GB ] [ VIRT MEM : 11.469959 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.117763 s ] [ CPU TIME: 966.848903 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.431381 GB ] [ VIRT MEM : 11.469959 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.121798 s ] [ CPU TIME: 967.361944 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.431381 GB ] [ VIRT MEM : 11.469959 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.125825 s ] [ CPU TIME: 967.874078 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.431381 GB ] [ VIRT MEM : 11.469959 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.126838 s ] [ CPU TIME: 968.002934 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 1.431381 GB ] [ VIRT MEM : 11.469959 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.127578 s ] [ CPU TIME: 968.097413 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 1.431381 GB ] [ VIRT MEM : 11.469959 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.128532 s ] [ CPU TIME: 968.219150 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 1.431381 GB ] [ VIRT MEM : 11.469959 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.129636 s ] [ CPU TIME: 968.359873 s ] <<<<< ..
* Target maximum memory (GB) 250
.. >>>>> [ IO READ: csf_based ] <<<<< ..
.. >>>>> [ RES MEM : 1.473789 GB ] [ VIRT MEM : 11.519814 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.145047 s ] [ CPU TIME: 970.186128 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 1.473789 GB ] [ VIRT MEM : 11.519814 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.145906 s ] [ CPU TIME: 970.298532 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.473789 GB ] [ VIRT MEM : 11.519814 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.146954 s ] [ CPU TIME: 970.427845 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.473995 GB ] [ VIRT MEM : 11.519814 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.155200 s ] [ CPU TIME: 971.474288 s ] <<<<< ..
* Energy of state 1 -208.8264042465374
* S^2 of state 1 0.000000000000000
* Saved determinants 1
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.474152 GB ] [ VIRT MEM : 11.520004 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.329203 s ] [ CPU TIME: 1077.649049 s ] <<<<< ..
* Number of generators 1
* Number of comb teeth 1
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 1.474152 GB ] [ VIRT MEM : 11.520004 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.337115 s ] [ CPU TIME: 1078.657348 s ] <<<<< ..
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 1.474152 GB ] [ VIRT MEM : 11.520004 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.344941 s ] [ CPU TIME: 1079.648183 s ] <<<<< ..
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 1.474152 GB ] [ VIRT MEM : 11.520004 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.353591 s ] [ CPU TIME: 1080.749387 s ] <<<<< ..
* Number of unique beta determinants 1
* Number of unique alpha determinants 1
.. >>>>> [ RES MEM : 1.475334 GB ] [ VIRT MEM : 11.531036 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.354226 s ] [ CPU TIME: 1080.830731 s ] <<<<< ..
* Number of selectors 1
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
.. >>>>> [ RES MEM : 1.475559 GB ] [ VIRT MEM : 11.538490 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.355483 s ] [ CPU TIME: 1080.990906 s ] <<<<< ..
* Number of core MOs 5
* pt2_n_tasks_max 1
* PT2 Energy denominator -208.8264042465374
* Estimated memory/thread (Gb) 0.1490116119384766E-06
* Number of active MOs 90
Active MOs:
6 7 8 9 10 11
12 13 14 15 16 17
18 19 20 21 22 23
24 25 26 27 28 29
30 31 32 33 34 35
36 37 38 39 40 41
42 43 44 45 46 47
48 49 50 51 52 53
54 55 56 57 58 59
60 61 62 63 64 65
66 67 68 69 70 71
72 73 74 75 76 77
78 79 80 81 82 83
84 85 86 87 88 89
90 91 92 93 94 95
* Number of virtual MOs 0
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 1.480316 GB ] [ VIRT MEM : 11.545597 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.855501 s ] [ CPU TIME: 1108.712766 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.480392 GB ] [ VIRT MEM : 11.545597 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.960903 s ] [ CPU TIME: 1108.812168 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.480392 GB ] [ VIRT MEM : 11.545597 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.968830 s ] [ CPU TIME: 1108.812443 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.480392 GB ] [ VIRT MEM : 11.545597 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.969767 s ] [ CPU TIME: 1108.812671 s ] <<<<< ..
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.480392 GB ] [ VIRT MEM : 11.545597 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.971210 s ] [ CPU TIME: 1108.812906 s ] <<<<< ..
Overlap of perturbed states:
0.391521542904672
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio -0.3560666556270633E-02
Summary at N_det = 1
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -208.82640425
# PT2 -0.86692646 0.00000000
# rPT2 -0.62300614 0.00000000
#
# E+PT2 -209.69333071 0.00000000
# E+rPT2 -209.44941039 0.00000000
# ============ =============================
N_det = 1
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -208.826404246537
Variance = 2.29627806413918 +/- 0.000000000000000E+000
PT norm = 0.625716823255274 +/- 0.000000000000000E+000
PT2 = -0.866926464931123 +/- 0.000000000000000E+000
rPT2 = -0.623006139826980 +/- 0.000000000000000E+000
E+PT2 = -209.693330711468 +/- 0.000000000000000E+000
E+rPT2 = -209.449410386364 +/- 0.000000000000000E+000
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.480644 GB ] [ VIRT MEM : 11.545597 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.284323 s ] [ CPU TIME: 1109.129274 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 = 161.275575866652
Ven = -810.181455513756
Vee = 231.262145294634
Vecp = 0.000000000000000E+000
T = 208.817330105933
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.488747 GB ] [ VIRT MEM : 11.580753 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.845386 s ] [ CPU TIME: 1156.803848 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.488750 GB ] [ VIRT MEM : 11.580753 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.034346 s ] [ CPU TIME: 1173.128826 s ] <<<<< ..
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.488750 GB ] [ VIRT MEM : 11.580753 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.276596 s ] [ CPU TIME: 1196.286624 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 1.488750 GB ] [ VIRT MEM : 11.580753 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.846240 s ] [ CPU TIME: 1251.758486 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.489193 GB ] [ VIRT MEM : 11.580753 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.869642 s ] [ CPU TIME: 1254.715827 s ] <<<<< ..
* Energy of state 1 -208.8863955315194
* S^2 of state 1 0.000000000000000
* Saved determinants 5
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.489414 GB ] [ VIRT MEM : 11.580753 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.731958 s ] [ CPU TIME: 1285.864064 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 : 1.489414 GB ] [ VIRT MEM : 11.580753 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.732553 s ] [ CPU TIME: 1285.946407 s ] <<<<< ..
* Number of selectors 5
* pt2_n_tasks_max 1
* PT2 Energy denominator -208.8863955315194
* Estimated memory/thread (Gb) 0.7450580596923828E-06
Overlap of perturbed states:
0.298163063939331
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9155524378072070E-01
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -208.88639553
# PT2 -0.74426636 0.00000000
# rPT2 -0.57332270 0.00000000
#
# E+PT2 -209.63066189 0.00000000
# E+rPT2 -209.45971823 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -208.886395531519
Variance = 2.13161630145676 +/- 0.000000000000000E+000
PT norm = 0.546043097144659 +/- 0.000000000000000E+000
PT2 = -0.744266355672429 +/- 0.000000000000000E+000
rPT2 = -0.573322702168032 +/- 0.000000000000000E+000
E+PT2 = -209.630661887192 +/- 0.000000000000000E+000
E+rPT2 = -209.459718233687 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.275575866652
Ven = -810.326434225299
Vee = 231.222301884420
Vecp = 0.000000000000000E+000
T = 208.942160942708
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6230 -209.57866578
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.501633 GB ] [ VIRT MEM : 11.589344 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.094993 s ] [ CPU TIME: 1401.144594 s ] <<<<< ..
* Energy of state 1 -208.9433366716340
* S^2 of state 1 0.000000000000000
* Saved determinants 10
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.501801 GB ] [ VIRT MEM : 11.589344 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.002451 s ] [ CPU TIME: 1433.027338 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 : 1.501801 GB ] [ VIRT MEM : 11.589344 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.002848 s ] [ CPU TIME: 1433.081812 s ] <<<<< ..
* Number of selectors 10
* pt2_n_tasks_max 1
* PT2 Energy denominator -208.9433366716340
* Estimated memory/thread (Gb) 0.1490116119384766E-05
Overlap of perturbed states:
0.246064238001757
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.1805213252422513
Summary at N_det = 10
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -208.94333667
# PT2 -0.64892754 0.00000000
# rPT2 -0.52078177 0.00000000
#
# E+PT2 -209.59226421 0.00000000
# E+rPT2 -209.46411844 0.00000000
# ============ =============================
N_det = 10
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -208.943336671634
Variance = 1.96574187607281 +/- 0.000000000000000E+000
PT norm = 0.496048624634478 +/- 0.000000000000000E+000
PT2 = -0.648927537559791 +/- 0.000000000000000E+000
rPT2 = -0.520781768522977 +/- 0.000000000000000E+000
E+PT2 = -209.592264209194 +/- 0.000000000000000E+000
E+rPT2 = -209.464118440157 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.275575866652
Ven = -810.349586038107
Vee = 231.121811675611
Vecp = 0.000000000000000E+000
T = 209.008861824210
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5733 -209.50773295
-0.6230 -209.53977213
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.502686 GB ] [ VIRT MEM : 11.589344 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.187304 s ] [ CPU TIME: 1596.117313 s ] <<<<< ..
* Energy of state 1 -209.0034556430129
* S^2 of state 1 0.2051460117889737E-01
* Saved determinants 20
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.503868 GB ] [ VIRT MEM : 11.589344 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.460311 s ] [ CPU TIME: 1747.570870 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 : 1.503868 GB ] [ VIRT MEM : 11.589344 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.461154 s ] [ CPU TIME: 1747.650190 s ] <<<<< ..
* Number of selectors 20
* pt2_n_tasks_max 1
* PT2 Energy denominator -209.0034556430129
* Estimated memory/thread (Gb) 0.2980232238769531E-05
Overlap of perturbed states:
0.197229951024965
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.2741076635413833
Summary at N_det = 20
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -209.00345564
# PT2 -0.55433432 0.00000000
# rPT2 -0.46301407 0.00000000
#
# E+PT2 -209.55778996 0.00000000
# E+rPT2 -209.46646972 0.00000000
# ============ =============================
N_det = 20
N_states = 1
* State 1
< S^2 > = 2.051460117889737E-002
E = -209.003455643013
Variance = 1.79157072749280 +/- 0.000000000000000E+000
PT norm = 0.444105788101174 +/- 0.000000000000000E+000
PT2 = -0.554334315836657 +/- 0.000000000000000E+000
rPT2 = -0.463014072912295 +/- 0.000000000000000E+000
E+PT2 = -209.557789958850 +/- 0.000000000000000E+000
E+rPT2 = -209.466469715925 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.275575866652
Ven = -810.385684450192
Vee = 231.027059187719
Vecp = 0.000000000000000E+000
T = 209.079593752809
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5208 -209.48531544
-0.5733 -209.49502756
-0.6230 -209.51614700
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.506927 GB ] [ VIRT MEM : 11.589344 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.945098 s ] [ CPU TIME: 1935.163154 s ] <<<<< ..
* Energy of state 1 -209.0385100498534
* S^2 of state 1 0.3327763096018613E-01
* Saved determinants 40
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.506935 GB ] [ VIRT MEM : 11.589344 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34.229457 s ] [ CPU TIME: 2102.055368 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 24
* Number of unique alpha determinants 24
.. >>>>> [ RES MEM : 1.506935 GB ] [ VIRT MEM : 11.589344 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34.229897 s ] [ CPU TIME: 2102.115763 s ] <<<<< ..
* Number of selectors 40
* pt2_n_tasks_max 1
* PT2 Energy denominator -209.0385100498534
* Estimated memory/thread (Gb) 0.5960464477539062E-05
Overlap of perturbed states:
0.174048243353397
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.3285848890203910
Summary at N_det = 40
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -209.03851005
# PT2 -0.50353806 0.00000000
# rPT2 -0.42889043 0.00000000
#
# E+PT2 -209.54204811 0.00000000
# E+rPT2 -209.46740048 0.00000000
# ============ =============================
N_det = 40
N_states = 1
* State 1
< S^2 > = 3.327763096018613E-002
E = -209.038510049853
Variance = 1.68349146891129 +/- 0.000000000000000E+000
PT norm = 0.417190895578267 +/- 0.000000000000000E+000
PT2 = -0.503538055831604 +/- 0.000000000000000E+000
rPT2 = -0.428890429913991 +/- 0.000000000000000E+000
E+PT2 = -209.542048105685 +/- 0.000000000000000E+000
E+rPT2 = -209.467400479767 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.275575866652
Ven = -810.378447401626
Vee = 230.963437834913
Vecp = 0.000000000000000E+000
T = 209.100923650207
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4630 -209.47909899
-0.5208 -209.48306267
-0.5733 -209.49045342
-0.6230 -209.50649794
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.509579 GB ] [ VIRT MEM : 11.592613 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.072678 s ] [ CPU TIME: 2292.590013 s ] <<<<< ..
* Energy of state 1 -209.0809046757907
* S^2 of state 1 0.2929114444624810E-01
* Saved determinants 80
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.509834 GB ] [ VIRT MEM : 11.592796 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.876949 s ] [ CPU TIME: 2468.110640 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 49
* Number of unique alpha determinants 49
.. >>>>> [ RES MEM : 1.509834 GB ] [ VIRT MEM : 11.592796 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.878138 s ] [ CPU TIME: 2468.213785 s ] <<<<< ..
* Number of selectors 80
* pt2_n_tasks_max 1
* PT2 Energy denominator -209.0809046757907
* Estimated memory/thread (Gb) 0.1192092895507812E-04
Overlap of perturbed states:
0.150219015550818
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.3904420904127893
Summary at N_det = 80
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -209.08090468
# PT2 -0.45304244 0.00000000
# rPT2 -0.39387494 0.00000000
#
# E+PT2 -209.53394712 0.00000000
# E+rPT2 -209.47477961 0.00000000
# ============ =============================
N_det = 80
N_states = 1
* State 1
< S^2 > = 2.929114444624810E-002
E = -209.080904675791
Variance = 1.56251101658514 +/- 0.000000000000000E+000
PT norm = 0.387580979346017 +/- 0.000000000000000E+000
PT2 = -0.453042444512168 +/- 0.000000000000000E+000
rPT2 = -0.393874938935186 +/- 0.000000000000000E+000
E+PT2 = -209.533947120303 +/- 0.000000000000000E+000
E+rPT2 = -209.474779614726 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.275575866652
Ven = -810.364091698685
Vee = 230.894473187877
Vecp = 0.000000000000000E+000
T = 209.113137968366
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4289 -209.55778449
-0.4630 -209.52123197
-0.5208 -209.50239733
-0.5733 -209.50087784
-0.6230 -209.51006689
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.519112 GB ] [ VIRT MEM : 11.597496 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 44.474587 s ] [ CPU TIME: 2574.733649 s ] <<<<< ..
* Energy of state 1 -209.1251556705161
* S^2 of state 1 0.3405976345545979E-01
* Saved determinants 160
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.519222 GB ] [ VIRT MEM : 11.597496 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47.083365 s ] [ CPU TIME: 2720.070280 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 73
* Number of unique alpha determinants 73
.. >>>>> [ RES MEM : 1.519222 GB ] [ VIRT MEM : 11.597496 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47.084187 s ] [ CPU TIME: 2720.155362 s ] <<<<< ..
* Number of selectors 160
* pt2_n_tasks_max 1
* PT2 Energy denominator -209.1251556705161
* Estimated memory/thread (Gb) 0.2384185791015625E-04
Overlap of perturbed states:
0.122710782553329
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.4548688344108505
Summary at N_det = 160
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -209.12515567
# PT2 -0.39899499 0.00000000
# rPT2 -0.35538537 0.00000000
#
# E+PT2 -209.52415066 0.00000000
# E+rPT2 -209.48054104 0.00000000
# ============ =============================
N_det = 160
N_states = 1
* State 1
< S^2 > = 3.405976345545979E-002
E = -209.125155670516
Variance = 1.45466419827542 +/- 0.000000000000000E+000
PT norm = 0.350300988513205 +/- 0.000000000000000E+000
PT2 = -0.398994986118282 +/- 0.000000000000000E+000
rPT2 = -0.355385369338724 +/- 0.000000000000000E+000
E+PT2 = -209.524150656634 +/- 0.000000000000000E+000
E+rPT2 = -209.480541039855 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.275575866652
Ven = -810.372758143006
Vee = 230.835319358026
Vecp = 0.000000000000000E+000
T = 209.136707247812
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3939 -209.53373795
-0.4289 -209.54425840
-0.4630 -209.52937587
-0.5208 -209.51382217
-0.5733 -209.50923212
-0.6230 -209.51417368
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.533184 GB ] [ VIRT MEM : 11.601597 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51.585837 s ] [ CPU TIME: 2962.634082 s ] <<<<< ..
* Energy of state 1 -209.1744333849211
* S^2 of state 1 0.2651545776552888E-01
* Saved determinants 320
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.533287 GB ] [ VIRT MEM : 11.601597 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 57.320703 s ] [ CPU TIME: 3138.186984 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 130
* Number of unique alpha determinants 129
.. >>>>> [ RES MEM : 1.533287 GB ] [ VIRT MEM : 11.601597 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 57.322594 s ] [ CPU TIME: 3138.351954 s ] <<<<< ..
* Number of selectors 320
* pt2_n_tasks_max 1
* PT2 Energy denominator -209.1744333849211
* Estimated memory/thread (Gb) 0.4768371582031250E-04
Overlap of perturbed states:
0.101587222546282
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.5230294087651314
Summary at N_det = 320
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -209.17443338
# PT2 -0.34740243 0.00000000
# rPT2 -0.31536534 0.00000000
#
# E+PT2 -209.52183581 0.00000000
# E+rPT2 -209.48979872 0.00000000
# ============ =============================
N_det = 320
N_states = 1
* State 1
< S^2 > = 2.651545776552888E-002
E = -209.174433384921
Variance = 1.32146848823242 +/- 0.000000000000000E+000
PT norm = 0.318727505161199 +/- 0.000000000000000E+000
PT2 = -0.347402426071393 +/- 0.000000000000000E+000
rPT2 = -0.315365337361470 +/- 0.000000000000000E+000
E+PT2 = -209.521835810992 +/- 0.000000000000000E+000
E+rPT2 = -209.489798722283 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.275575866652
Ven = -810.358969787618
Vee = 230.756196600549
Vecp = 0.000000000000000E+000
T = 209.152763935496
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3554 -209.56275099
-0.3939 -209.54968917
-0.4289 -209.55002357
-0.4630 -209.53960738
-0.5208 -209.52594623
-0.5733 -209.51944441
-0.6230 -209.52104317
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.547470 GB ] [ VIRT MEM : 11.610996 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 62.634719 s ] [ CPU TIME: 3453.951620 s ] <<<<< ..
* Energy of state 1 -209.2207134428257
* S^2 of state 1 0.1895862740529331E-01
* Saved determinants 640
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.547470 GB ] [ VIRT MEM : 11.610996 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 68.038198 s ] [ CPU TIME: 3629.448909 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 236
* Number of unique alpha determinants 236
.. >>>>> [ RES MEM : 1.547470 GB ] [ VIRT MEM : 11.610996 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 68.039698 s ] [ CPU TIME: 3629.601429 s ] <<<<< ..
* Number of selectors 640
* pt2_n_tasks_max 1
* PT2 Energy denominator -209.2207134428257
* Estimated memory/thread (Gb) 0.9536743164062500E-04
Overlap of perturbed states:
8.314499498466552E-002
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.5852791580777217
Summary at N_det = 640
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -209.22071344
# PT2 -0.30093649 0.00000000
# rPT2 -0.27783584 0.00000000
#
# E+PT2 -209.52164994 0.00000000
# E+rPT2 -209.49854928 0.00000000
# ============ =============================
N_det = 640
N_states = 1
* State 1
< S^2 > = 1.895862740529331E-002
E = -209.220713442826
Variance = 1.20172515472017 +/- 0.000000000000000E+000
PT norm = 0.288348738482875 +/- 0.000000000000000E+000
PT2 = -0.300936494202694 +/- 0.000000000000000E+000
rPT2 = -0.277835835087762 +/- 0.000000000000000E+000
E+PT2 = -209.521649937028 +/- 0.000000000000000E+000
E+rPT2 = -209.498549277913 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.275575866652
Ven = -810.354316807839
Vee = 230.686433169176
Vecp = 0.000000000000000E+000
T = 209.171594329185
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3154 -209.56333079
-0.3554 -209.56305221
-0.3939 -209.55557600
-0.4289 -209.55420691
-0.4630 -209.54645901
-0.5208 -209.53511321
-0.5733 -209.52823600
=========== ===================
* Number of unique alpha determinants 409
* Number of unique beta determinants 410
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.562263 GB ] [ VIRT MEM : 11.611008 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 71.101590 s ] [ CPU TIME: 3948.993498 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 1.562378 GB ] [ VIRT MEM : 11.611008 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 71.102659 s ] [ CPU TIME: 3949.133083 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.562378 GB ] [ VIRT MEM : 11.611008 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 71.103628 s ] [ CPU TIME: 3949.256862 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 1.562378 GB ] [ VIRT MEM : 11.611008 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 71.104890 s ] [ CPU TIME: 3949.416737 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.562378 GB ] [ VIRT MEM : 11.611008 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 71.105185 s ] [ CPU TIME: 3949.455030 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) 0.4088532179594040E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -209.2207134428 0.018959 0.154E-01
1 -209.2688929031 0.020491 0.166E-03
2 -209.2693098379 0.020785 0.343E-05
3 -209.2693187818 0.020718 0.670E-07
4 -209.2693189610 0.020715 0.134E-08
5 -209.2693189648 0.020714 0.282E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.562717 GB ] [ VIRT MEM : 11.611008 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 71.117455 s ] [ CPU TIME: 3951.021776 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.562717 GB ] [ VIRT MEM : 11.611008 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 71.117715 s ] [ CPU TIME: 3951.057291 s ] <<<<< ..
* Energy of state 1 -209.2693189647542
* S^2 of state 1 0.2071430006588092E-01
* Saved determinants 1280
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.562897 GB ] [ VIRT MEM : 11.611008 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 77.131729 s ] [ CPU TIME: 4126.699685 s ] <<<<< ..
* Number of generators 1280
* Number of comb teeth 53
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.562897 GB ] [ VIRT MEM : 11.611008 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 77.139045 s ] [ CPU TIME: 4126.795070 s ] <<<<< ..
* Number of selectors 1280
* pt2_n_tasks_max 1
* PT2 Energy denominator -209.2693189647542
.. >>>>> [ RES MEM : 1.562973 GB ] [ VIRT MEM : 11.611008 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 77.141904 s ] [ CPU TIME: 4127.167844 s ] <<<<< ..
* Number of generators 1280
* Number of comb teeth 53
.. >>>>> [ RES MEM : 1.562973 GB ] [ VIRT MEM : 11.611008 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 77.148408 s ] [ CPU TIME: 4127.997020 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) 0.3322847038507461E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -209.524214 0.171E-03 1.077155 0.467E-02 0.066458 0.666E-04 1.2888
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
6.645477724895177E-002
-------
.. >>>>> [ RES MEM : 1.580929 GB ] [ VIRT MEM : 11.640091 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 78.789495 s ] [ CPU TIME: 4333.541930 s ] <<<<< ..
* Number of generators 1280
* Number of comb teeth 53
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.580929 GB ] [ VIRT MEM : 11.640091 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 78.796689 s ] [ CPU TIME: 4334.123117 s ] <<<<< ..
* Number of selectors 1280
* pt2_n_tasks_max 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.6485586791550468
Summary at N_det = 1280
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -209.26931896
# PT2 -0.25467907 0.00014010
# rPT2 -0.23880906 0.00013137
#
# E+PT2 -209.52399803 0.00014010
# E+rPT2 -209.50812803 0.00013137
# ============ =============================
N_det = 1280
N_states = 1
* State 1
< S^2 > = 2.071430006588092E-002
E = -209.269318964754
Variance = 1.07450488485381 +/- 1.513970590257295E-003
PT norm = 0.257788241099069 +/- 6.238776710254346E-005
PT2 = -0.254679067562395 +/- 1.400999099371272E-004
rPT2 = -0.238809064383742 +/- 1.313697616869717E-004
E+PT2 = -209.523998032317 +/- 1.400999099371272E-004
E+rPT2 = -209.508128029138 +/- 1.313697616869717E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.275575866652
Ven = -810.356644948840
Vee = 230.612778243370
Vecp = 0.000000000000000E+000
T = 209.198971874063
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2778 -209.56674145
-0.3154 -209.56523714
-0.3554 -209.56439911
-0.3939 -209.55945117
-0.4289 -209.55770093
-0.4630 -209.55175312
-0.5208 -209.54247118
=========== ===================
* Number of unique alpha determinants 679
* Number of unique beta determinants 679
.. >>>>> [ RES MEM : 1.585361 GB ] [ VIRT MEM : 11.640091 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 81.598888 s ] [ CPU TIME: 4480.358064 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) 0.7293403148651123E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -209.2693189648 0.020714 0.143E-01
1 -209.3174866598 0.017062 0.229E-03
2 -209.3180407497 0.016757 0.545E-05
3 -209.3180561956 0.016719 0.136E-06
4 -209.3180566098 0.016724 0.459E-08
5 -209.3180566235 0.016725 0.138E-09
6 -209.3180566239 0.016725 0.392E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.578106 GB ] [ VIRT MEM : 11.636433 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 81.617007 s ] [ CPU TIME: 4482.675216 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.578106 GB ] [ VIRT MEM : 11.636433 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 81.617277 s ] [ CPU TIME: 4482.715231 s ] <<<<< ..
* Energy of state 1 -209.3180566239064
* S^2 of state 1 0.1672469078086789E-01
* Saved determinants 2560
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.578686 GB ] [ VIRT MEM : 11.636433 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 85.725928 s ] [ CPU TIME: 4658.448345 s ] <<<<< ..
* Number of generators 2560
* Number of comb teeth 66
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.579613 GB ] [ VIRT MEM : 11.636433 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 85.746830 s ] [ CPU TIME: 4660.334900 s ] <<<<< ..
* Number of selectors 2560
* pt2_n_tasks_max 1
* PT2 Energy denominator -209.3180566239064
.. >>>>> [ RES MEM : 1.579674 GB ] [ VIRT MEM : 11.636433 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 85.750461 s ] [ CPU TIME: 4660.801660 s ] <<<<< ..
* Number of generators 2560
* Number of comb teeth 66
.. >>>>> [ RES MEM : 1.579674 GB ] [ VIRT MEM : 11.636433 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 85.755712 s ] [ CPU TIME: 4661.471342 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) 0.5778249055147171E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -209.529064 0.690E-03 0.948058 0.517E-02 0.051943 0.843E-04 2.2199
29 -209.529176 0.101E-03 0.948408 0.656E-03 0.051969 0.179E-04 3.2202
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
5.197695467288566E-002
-------
.. >>>>> [ RES MEM : 1.640640 GB ] [ VIRT MEM : 11.703880 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 89.371936 s ] [ CPU TIME: 5116.104605 s ] <<<<< ..
* Number of generators 2560
* Number of comb teeth 66
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.640640 GB ] [ VIRT MEM : 11.703880 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 89.378083 s ] [ CPU TIME: 5116.495963 s ] <<<<< ..
* Number of selectors 2560
* pt2_n_tasks_max 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.7091580575709101
Summary at N_det = 2560
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -209.31805662
# PT2 -0.21116474 0.00007219
# rPT2 -0.20073133 0.00006862
#
# E+PT2 -209.52922136 0.00007219
# E+rPT2 -209.51878796 0.00006862
# ============ =============================
N_det = 2560
N_states = 1
* State 1
< S^2 > = 1.672469078086789E-002
E = -209.318056623906
Variance = 0.948713321410538 +/- 5.252170724156853E-004
PT norm = 0.227984549197716 +/- 2.535722612990581E-005
PT2 = -0.211164735932272 +/- 7.219049918146615E-005
rPT2 = -0.200731332558453 +/- 6.862365079462595E-005
E+PT2 = -209.529221359839 +/- 7.219049918146615E-005
E+rPT2 = -209.518787956465 +/- 6.862365079462595E-005
-----
Energy components
=================
State 1
---------
Vnn = 161.275575866652
Ven = -810.339359815000
Vee = 230.528518177841
Vecp = 0.000000000000000E+000
T = 209.217209146601
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2388 -209.57498304
-0.2778 -209.57123803
-0.3154 -209.56891615
-0.3554 -209.56737448
-0.3939 -209.56347100
-0.4289 -209.56153366
-0.4630 -209.55671921
=========== ===================
* Number of unique alpha determinants 1196
* Number of unique beta determinants 1196
.. >>>>> [ RES MEM : 1.641483 GB ] [ VIRT MEM : 11.703880 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 91.549626 s ] [ CPU TIME: 5240.826915 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) 0.1359291747212410E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -209.3180566239 0.016725 0.124E-01
1 -209.3612274002 0.012584 0.182E-03
2 -209.3617994956 0.012352 0.583E-05
3 -209.3618172464 0.012272 0.240E-06
4 -209.3618179866 0.012252 0.971E-08
5 -209.3618180182 0.012251 0.411E-09
6 -209.3618180195 0.012251 0.169E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.645245 GB ] [ VIRT MEM : 11.703880 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 91.584081 s ] [ CPU TIME: 5245.237266 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.645245 GB ] [ VIRT MEM : 11.703880 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 91.584351 s ] [ CPU TIME: 5245.275222 s ] <<<<< ..
* Energy of state 1 -209.3618180195003
* S^2 of state 1 0.1225087564309509E-01
* Saved determinants 5120
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.645382 GB ] [ VIRT MEM : 11.703880 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 95.828435 s ] [ CPU TIME: 5421.249723 s ] <<<<< ..
* Number of generators 5120
* Number of comb teeth 76
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.645382 GB ] [ VIRT MEM : 11.703880 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 95.834950 s ] [ CPU TIME: 5421.540057 s ] <<<<< ..
* Number of selectors 5120
* pt2_n_tasks_max 1
* PT2 Energy denominator -209.3618180195003
.. >>>>> [ RES MEM : 1.645500 GB ] [ VIRT MEM : 11.703880 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 95.840015 s ] [ CPU TIME: 5422.190877 s ] <<<<< ..
* Number of generators 5120
* Number of comb teeth 76
.. >>>>> [ RES MEM : 1.645500 GB ] [ VIRT MEM : 11.703880 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 95.844351 s ] [ CPU TIME: 5422.746831 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) 0.1068900540471077
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -209.534508 0.181E-03 0.830622 0.279E-02 0.039710 0.367E-04 3.9506
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
3.980718052668915E-002
-------
.. >>>>> [ RES MEM : 1.751762 GB ] [ VIRT MEM : 11.797863 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 100.238002 s ] [ CPU TIME: 5974.617523 s ] <<<<< ..
* Number of generators 5120
* Number of comb teeth 76
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.751762 GB ] [ VIRT MEM : 11.797863 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 100.242207 s ] [ CPU TIME: 5974.830637 s ] <<<<< ..
* Number of selectors 5120
* pt2_n_tasks_max 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.7619170989414814
Summary at N_det = 5120
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -209.36181802
# PT2 -0.17324717 0.00013342
# rPT2 -0.16661471 0.00012831
#
# E+PT2 -209.53506519 0.00013342
# E+rPT2 -209.52843273 0.00012831
# ============ =============================
N_det = 5120
N_states = 1
* State 1
< S^2 > = 1.225087564309509E-002
E = -209.361818019500
Variance = 0.833879302152137 +/- 9.381869185082620E-004
PT norm = 0.199517368984981 +/- 5.572491189300668E-005
PT2 = -0.173247169577790 +/- 1.334156631968322E-004
rPT2 = -0.166614707824999 +/- 1.283080802820132E-004
E+PT2 = -209.535065189078 +/- 1.334156631968322E-004
E+rPT2 = -209.528432727325 +/- 1.283080802820132E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.275575866652
Ven = -810.326272778690
Vee = 230.455984832298
Vecp = 0.000000000000000E+000
T = 209.232894060240
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2007 -209.57553471
-0.2388 -209.57527165
-0.2778 -209.57305994
-0.3154 -209.57113361
-0.3554 -209.56960888
-0.3939 -209.56648044
-0.4289 -209.56462268
=========== ===================
* Number of unique alpha determinants 2222
* Number of unique beta determinants 2222
.. >>>>> [ RES MEM : 1.752850 GB ] [ VIRT MEM : 11.797863 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 103.218526 s ] [ CPU TIME: 6129.158880 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) 0.2614995464682579E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -209.3618180195 0.012251 0.101E-01
1 -209.3978760628 0.008806 0.158E-03
2 -209.3983544857 0.008730 0.666E-05
3 -209.3983730147 0.008719 0.328E-06
4 -209.3983739994 0.008705 0.145E-07
5 -209.3983740441 0.008703 0.705E-09
6 -209.3983740463 0.008703 0.376E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.759491 GB ] [ VIRT MEM : 11.810104 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 103.279637 s ] [ CPU TIME: 6136.980028 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.757038 GB ] [ VIRT MEM : 11.805210 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 103.280334 s ] [ CPU TIME: 6137.072242 s ] <<<<< ..
* Energy of state 1 -209.3983740462940
* S^2 of state 1 0.8703120578588545E-02
* Saved determinants 10240
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.751129 GB ] [ VIRT MEM : 11.797863 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 108.296866 s ] [ CPU TIME: 6314.059909 s ] <<<<< ..
* Number of generators 10240
* Number of comb teeth 83
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.751129 GB ] [ VIRT MEM : 11.797863 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 108.304265 s ] [ CPU TIME: 6314.534210 s ] <<<<< ..
* Number of selectors 10240
* pt2_n_tasks_max 2
* PT2 Energy denominator -209.3983740462940
.. >>>>> [ RES MEM : 1.752052 GB ] [ VIRT MEM : 11.800964 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 108.309119 s ] [ CPU TIME: 6315.156482 s ] <<<<< ..
* Number of generators 10240
* Number of comb teeth 83
.. >>>>> [ RES MEM : 1.752052 GB ] [ VIRT MEM : 11.800964 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 108.312856 s ] [ CPU TIME: 6315.633965 s ] <<<<< ..
* Number of selectors 10240
* pt2_n_tasks_max 2
* Number of tasks 10501
* Number of fragmented tasks 261
* Number of threads for PT2 128
* Memory (Gb) 0.2051711112260818
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -209.541095 0.534E-03 0.734891 0.693E-02 0.030426 0.987E-04 3.6253
20 -209.541384 0.160E-03 0.737169 0.139E-02 0.030456 0.273E-04 5.0133
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
3.044419246175278E-002
-------
.. >>>>> [ RES MEM : 1.989094 GB ] [ VIRT MEM : 12.036560 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 113.983688 s ] [ CPU TIME: 7014.889465 s ] <<<<< ..
* Number of generators 10240
* Number of comb teeth 83
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.989094 GB ] [ VIRT MEM : 12.036560 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 113.987315 s ] [ CPU TIME: 7014.971929 s ] <<<<< ..
* Number of selectors 10240
* pt2_n_tasks_max 2
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8040739646950332
Summary at N_det = 10240
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -209.39837405
# PT2 -0.14305798 0.00013341
# rPT2 -0.13883137 0.00012946
#
# E+PT2 -209.54143203 0.00013341
# E+rPT2 -209.53720542 0.00012946
# ============ =============================
N_det = 10240
N_states = 1
* State 1
< S^2 > = 8.703120578588545E-003
E = -209.398374046294
Variance = 0.738180488422077 +/- 1.216604496723993E-003
PT norm = 0.174482642293590 +/- 5.334067055647778E-005
PT2 = -0.143057980317544 +/- 1.334057799110996E-004
rPT2 = -0.138831371329072 +/- 1.294643425495857E-004
E+PT2 = -209.541432026612 +/- 1.334057799110996E-004
E+rPT2 = -209.537205417623 +/- 1.294643425495857E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.275575866652
Ven = -810.309029158687
Vee = 230.390440293241
Vecp = 0.000000000000000E+000
T = 209.244638952500
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1666 -209.58104193
-0.2007 -209.57825024
-0.2388 -209.57705429
-0.2778 -209.57509723
-0.3154 -209.57331660
-0.3554 -209.57180928
-0.3939 -209.56915308
=========== ===================
* Number of unique alpha determinants 4139
* Number of unique beta determinants 4139
.. >>>>> [ RES MEM : 1.990810 GB ] [ VIRT MEM : 12.036560 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 114.571743 s ] [ CPU TIME: 7083.953247 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) 0.5055542290210724E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -209.3983740463 0.008703 0.763E-02
1 -209.4276452998 0.006419 0.156E-03
2 -209.4280831924 0.006438 0.756E-05
3 -209.4281061939 0.006464 0.403E-06
4 -209.4281075110 0.006460 0.249E-07
5 -209.4281075882 0.006461 0.181E-08
6 -209.4281075937 0.006462 0.115E-09
7 -209.4281075941 0.006462 0.779E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.006699 GB ] [ VIRT MEM : 12.061970 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 114.715083 s ] [ CPU TIME: 7102.296419 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.998447 GB ] [ VIRT MEM : 12.046818 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 114.716587 s ] [ CPU TIME: 7102.494583 s ] <<<<< ..
* Energy of state 1 -209.4281075940856
* S^2 of state 1 0.6462063661334306E-02
* Saved determinants 20480
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.999542 GB ] [ VIRT MEM : 12.046818 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 116.483605 s ] [ CPU TIME: 7257.837603 s ] <<<<< ..
* Number of generators 20480
* Number of comb teeth 90
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.989765 GB ] [ VIRT MEM : 12.036560 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 116.493836 s ] [ CPU TIME: 7258.747430 s ] <<<<< ..
* Number of selectors 20480
* pt2_n_tasks_max 3
* PT2 Energy denominator -209.4281075940856
.. >>>>> [ RES MEM : 1.992210 GB ] [ VIRT MEM : 12.041153 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 116.500409 s ] [ CPU TIME: 7259.588912 s ] <<<<< ..
* Number of generators 20480
* Number of comb teeth 90
.. >>>>> [ RES MEM : 1.992210 GB ] [ VIRT MEM : 12.041153 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 116.503534 s ] [ CPU TIME: 7259.989423 s ] <<<<< ..
* Number of selectors 20480
* pt2_n_tasks_max 3
* Number of tasks 21056
* Number of fragmented tasks 288
* Number of threads for PT2 128
* Memory (Gb) 0.4016666993498802
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -209.544773 0.634E-03 0.637655 0.164E-02 0.023227 0.205E-03 4.5425
14 -209.546385 0.374E-03 0.649127 0.290E-02 0.023468 0.636E-04 5.5441
20 -209.546385 0.262E-03 0.648645 0.198E-02 0.023479 0.424E-04 6.7501
27 -209.546589 0.272E-03 0.650058 0.187E-02 0.023512 0.445E-04 7.7701
32 -209.546843 0.261E-03 0.651483 0.184E-02 0.023559 0.399E-04 8.8277
41 -209.546933 0.214E-03 0.652036 0.152E-02 0.023574 0.321E-04 9.8800
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
2.358121056749920E-002
-------
.. >>>>> [ RES MEM : 2.343990 GB ] [ VIRT MEM : 12.380150 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 127.090564 s ] [ CPU TIME: 8581.317486 s ] <<<<< ..
* Number of generators 20480
* Number of comb teeth 90
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.343990 GB ] [ VIRT MEM : 12.380150 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 127.094549 s ] [ CPU TIME: 8581.340727 s ] <<<<< ..
* Number of selectors 20480
* pt2_n_tasks_max 3
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8377092978525243
Summary at N_det = 20480
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -209.42810759
# PT2 -0.11887941 0.00019057
# rPT2 -0.11614068 0.00018618
#
# E+PT2 -209.54698701 0.00019057
# E+rPT2 -209.54424827 0.00018618
# ============ =============================
N_det = 20480
N_states = 1
* State 1
< S^2 > = 6.462063661334306E-003
E = -209.428107594086
Variance = 0.652460631714110 +/- 1.360452804500609E-003
PT norm = 0.153561748386436 +/- 9.306263837071341E-005
PT2 = -0.118879413376213 +/- 1.905731158261325E-004
rPT2 = -0.116140675648299 +/- 1.861827023187285E-004
E+PT2 = -209.546987007462 +/- 1.905731158261325E-004
E+rPT2 = -209.544248269734 +/- 1.861827023187285E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.275575866652
Ven = -810.298507399153
Vee = 230.327247000234
Vecp = 0.000000000000000E+000
T = 209.267576938181
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1388 -209.58029660
-0.1666 -209.58067468
-0.2007 -209.57912417
-0.2388 -209.57804271
-0.2778 -209.57640902
-0.3154 -209.57484448
-0.3554 -209.57345256
=========== ===================
* Number of unique alpha determinants 7644
* Number of unique beta determinants 7645
.. >>>>> [ RES MEM : 2.346909 GB ] [ VIRT MEM : 12.380150 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 129.878145 s ] [ CPU TIME: 8744.501236 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) 0.9764470905065536E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -209.4281075941 0.006462 0.541E-02
1 -209.4503309825 0.004776 0.209E-03
2 -209.4507087151 0.004726 0.150E-04
3 -209.4507419053 0.004732 0.949E-06
4 -209.4507448485 0.004724 0.687E-07
5 -209.4507450589 0.004724 0.575E-08
6 -209.4507450762 0.004724 0.471E-09
7 -209.4507450776 0.004724 0.388E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.381416 GB ] [ VIRT MEM : 12.430454 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 130.239022 s ] [ CPU TIME: 8790.691013 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.364922 GB ] [ VIRT MEM : 12.400173 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 130.241528 s ] [ CPU TIME: 8791.016053 s ] <<<<< ..
* Energy of state 1 -209.4507450775980
* S^2 of state 1 0.4723882238366261E-02
* Saved determinants 40960
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.365379 GB ] [ VIRT MEM : 12.400173 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 135.695891 s ] [ CPU TIME: 8969.960405 s ] <<<<< ..
* Number of generators 40960
* Number of comb teeth 96
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.345837 GB ] [ VIRT MEM : 12.380150 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 135.712780 s ] [ CPU TIME: 8971.789700 s ] <<<<< ..
* Number of selectors 40960
* pt2_n_tasks_max 5
* PT2 Energy denominator -209.4507450775980
.. >>>>> [ RES MEM : 2.346970 GB ] [ VIRT MEM : 12.380150 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 135.731131 s ] [ CPU TIME: 8974.139362 s ] <<<<< ..
* Number of generators 40960
* Number of comb teeth 96
.. >>>>> [ RES MEM : 2.346970 GB ] [ VIRT MEM : 12.380150 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 135.733826 s ] [ CPU TIME: 8974.484571 s ] <<<<< ..
* Number of selectors 40960
* pt2_n_tasks_max 5
* Number of tasks 46145
* Number of fragmented tasks 4207
* Number of threads for PT2 128
* Memory (Gb) 0.7946576371788978
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -209.551959 0.849E-03 0.584257 0.868E-02 0.018890 0.743E-04 5.3288
9 -209.551831 0.580E-03 0.583867 0.478E-02 0.018869 0.793E-04 6.7289
14 -209.551427 0.471E-03 0.579894 0.385E-02 0.018836 0.618E-04 8.0765
19 -209.551392 0.321E-03 0.580407 0.272E-02 0.018813 0.429E-04 9.3518
24 -209.551351 0.271E-03 0.580604 0.209E-02 0.018794 0.409E-04 10.4960
28 -209.551460 0.257E-03 0.581189 0.205E-02 0.018813 0.375E-04 11.5293
32 -209.551582 0.255E-03 0.581984 0.196E-02 0.018832 0.386E-04 12.7210
38 -209.551561 0.227E-03 0.581566 0.165E-02 0.018834 0.346E-04 13.7815
43 -209.551632 0.195E-03 0.582497 0.143E-02 0.018834 0.297E-04 15.0076
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.883320884138722E-002
-------
.. >>>>> [ RES MEM : 2.964130 GB ] [ VIRT MEM : 13.002159 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 151.508839 s ] [ CPU TIME: 10965.801395 s ] <<<<< ..
* Number of generators 40960
* Number of comb teeth 96
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.964130 GB ] [ VIRT MEM : 13.002159 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 151.511237 s ] [ CPU TIME: 10965.851597 s ] <<<<< ..
* Number of selectors 40960
* pt2_n_tasks_max 5
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8626890766288364
Summary at N_det = 40960
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -209.45074508
# PT2 -0.10088702 0.00018357
# rPT2 -0.09902212 0.00018017
#
# E+PT2 -209.55163210 0.00018357
# E+rPT2 -209.54976719 0.00018017
# ============ =============================
N_det = 40960
N_states = 1
* State 1
< S^2 > = 4.723882238366261E-003
E = -209.450745077598
Variance = 0.582531842949656 +/- 1.352680241032285E-003
PT norm = 0.137234138760686 +/- 1.019201869378589E-004
PT2 = -0.100887019893388 +/- 1.835666687950547E-004
rPT2 = -9.902211570833722E-002 +/- 1.801734250533568E-004
E+PT2 = -209.551632097491 +/- 1.835666687950547E-004
E+rPT2 = -209.549767193306 +/- 1.801734250533568E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.275575866652
Ven = -810.299471171360
Vee = 230.283040725553
Vecp = 0.000000000000000E+000
T = 209.290109501557
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1161 -209.58169134
-0.1388 -209.58094228
-0.1666 -209.58091017
-0.2007 -209.57975668
-0.2388 -209.57878948
-0.2778 -209.57738604
-0.3154 -209.57600105
=========== ===================
* Number of unique alpha determinants 13665
* Number of unique beta determinants 13666
.. >>>>> [ RES MEM : 2.970570 GB ] [ VIRT MEM : 13.002159 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 154.104672 s ] [ CPU TIME: 11114.923683 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) 0.1866215877234936
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -209.4507450776 0.004724 0.396E-02
1 -209.4684990859 0.004325 0.232E-03
2 -209.4688152249 0.004364 0.205E-04
3 -209.4688555898 0.004405 0.120E-05
4 -209.4688593254 0.004408 0.100E-06
5 -209.4688596402 0.004410 0.808E-08
6 -209.4688596658 0.004412 0.672E-09
7 -209.4688596680 0.004412 0.643E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.045673 GB ] [ VIRT MEM : 13.101292 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 155.000629 s ] [ CPU TIME: 11229.088186 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.012749 GB ] [ VIRT MEM : 13.041714 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 155.005423 s ] [ CPU TIME: 11229.705060 s ] <<<<< ..
* Energy of state 1 -209.4688596679827
* S^2 of state 1 0.4412126254946282E-02
* Saved determinants 81920
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.973595 GB ] [ VIRT MEM : 13.002159 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 160.598737 s ] [ CPU TIME: 11386.058839 s ] <<<<< ..
* Number of generators 81918
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.979252 GB ] [ VIRT MEM : 13.002159 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 160.630976 s ] [ CPU TIME: 11390.180485 s ] <<<<< ..
* Number of selectors 81918
* pt2_n_tasks_max 9
* PT2 Energy denominator -209.4688596679827
.. >>>>> [ RES MEM : 2.990562 GB ] [ VIRT MEM : 13.011948 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 160.656351 s ] [ CPU TIME: 11393.432730 s ] <<<<< ..
* Number of generators 81918
* Number of comb teeth 100
.. >>>>> [ RES MEM : 2.990562 GB ] [ VIRT MEM : 13.011948 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 160.658381 s ] [ CPU TIME: 11393.692870 s ] <<<<< ..
* Number of selectors 81918
* pt2_n_tasks_max 9
* Number of tasks 93926
* Number of fragmented tasks 4981
* Number of threads for PT2 128
* Memory (Gb) 1.580639205351472
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -209.554275 0.109E-02 0.513733 0.617E-02 0.015210 0.207E-03 9.2624
4 -209.555021 0.110E-02 0.517447 0.609E-02 0.015353 0.203E-03 10.9139
5 -209.555192 0.851E-03 0.518877 0.478E-02 0.015369 0.154E-03 12.1779
6 -209.555132 0.677E-03 0.517084 0.413E-02 0.015392 0.126E-03 13.5857
7 -209.555511 0.708E-03 0.519511 0.430E-02 0.015453 0.126E-03 14.7808
8 -209.555573 0.640E-03 0.520356 0.417E-02 0.015451 0.106E-03 15.9050
9 -209.555557 0.590E-03 0.521156 0.404E-02 0.015425 0.963E-04 17.1942
12 -209.555650 0.495E-03 0.522415 0.340E-02 0.015425 0.808E-04 18.4452
14 -209.555770 0.432E-03 0.522782 0.298E-02 0.015455 0.700E-04 19.8799
17 -209.555587 0.371E-03 0.521495 0.271E-02 0.015429 0.588E-04 21.1018
19 -209.555607 0.329E-03 0.522042 0.247E-02 0.015422 0.521E-04 22.6620
21 -209.555494 0.304E-03 0.521266 0.219E-02 0.015406 0.498E-04 23.7977
24 -209.555581 0.271E-03 0.521938 0.204E-02 0.015417 0.419E-04 25.3295
27 -209.555519 0.242E-03 0.521268 0.179E-02 0.015415 0.388E-04 26.7307
29 -209.555380 0.249E-03 0.520105 0.188E-02 0.015400 0.382E-04 28.2512
31 -209.555415 0.248E-03 0.520367 0.188E-02 0.015405 0.364E-04 29.3186
33 -209.555286 0.224E-03 0.519268 0.171E-02 0.015391 0.326E-04 30.4388
35 -209.555233 0.218E-03 0.518721 0.167E-02 0.015388 0.315E-04 31.6121
39 -209.555200 0.217E-03 0.518809 0.166E-02 0.015374 0.307E-04 32.7642
41 -209.555184 0.205E-03 0.518874 0.157E-02 0.015366 0.292E-04 33.9643
44 -209.555304 0.199E-03 0.519625 0.147E-02 0.015386 0.293E-04 35.1119
47 -209.555317 0.189E-03 0.519792 0.140E-02 0.015386 0.277E-04 36.2393
50 -209.555274 0.180E-03 0.519282 0.131E-02 0.015384 0.271E-04 37.2598
54 -209.555248 0.174E-03 0.519147 0.127E-02 0.015379 0.260E-04 38.4283
58 -209.555229 0.168E-03 0.518748 0.122E-02 0.015383 0.249E-04 39.5493
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.537352192363331E-002
-------
.. >>>>> [ RES MEM : 4.248672 GB ] [ VIRT MEM : 14.346512 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 201.169556 s ] [ CPU TIME: 16545.059473 s ] <<<<< ..
* Number of generators 81918
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.248672 GB ] [ VIRT MEM : 14.346512 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 201.171499 s ] [ CPU TIME: 16545.141240 s ] <<<<< ..
* Number of selectors 81918
* pt2_n_tasks_max 9
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8828004570784302
Summary at N_det = 81920
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -209.46885967
# PT2 -0.08630489 0.00016372
# rPT2 -0.08499816 0.00016124
#
# E+PT2 -209.55516455 0.00016372
# E+rPT2 -209.55385783 0.00016124
# ============ =============================
N_det = 81920
N_states = 1
* State 1
< S^2 > = 4.412126254946282E-003
E = -209.468859667983
Variance = 0.518273045990794 +/- 1.190101317694718E-003
PT norm = 0.123990007353953 +/- 9.815374267820269E-005
PT2 = -8.630488559281096E-002 +/- 1.637209021820813E-004
rPT2 = -8.499816444819801E-002 +/- 1.612420440823695E-004
E+PT2 = -209.555164553576 +/- 1.637209021820813E-004
E+rPT2 = -209.553857832431 +/- 1.612420440823695E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.275575866652
Ven = -810.303177313745
Vee = 230.246370254608
Vecp = 0.000000000000000E+000
T = 209.312371524503
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0990 -209.57865090
-0.1161 -209.58021460
-0.1388 -209.58038850
-0.1666 -209.58056421
-0.2007 -209.57981287
-0.2388 -209.57905165
-0.2778 -209.57788641
=========== ===================
* Number of unique alpha determinants 23782
* Number of unique beta determinants 23780
.. >>>>> [ RES MEM : 4.267471 GB ] [ VIRT MEM : 14.346512 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 221.270244 s ] [ CPU TIME: 16759.214361 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) 0.3544658981263638
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -209.4688596680 0.004412 0.308E-02
1 -209.4836528152 0.003905 0.246E-03
2 -209.4839257810 0.003946 0.215E-04
3 -209.4839691579 0.003971 0.121E-05
4 -209.4839732267 0.003978 0.127E-06
5 -209.4839736291 0.003980 0.137E-07
6 -209.4839736735 0.003982 0.151E-08
7 -209.4839736785 0.003982 0.164E-09
8 -209.4839736791 0.003983 0.166E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.420498 GB ] [ VIRT MEM : 14.543301 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 375.109810 s ] [ CPU TIME: 17209.563874 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.347286 GB ] [ VIRT MEM : 14.425129 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 375.121809 s ] [ CPU TIME: 17211.101198 s ] <<<<< ..
* Energy of state 1 -209.4839736790760
* S^2 of state 1 0.3982629092317158E-02
* Saved determinants 163840
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 4.262512 GB ] [ VIRT MEM : 14.346512 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 380.739706 s ] [ CPU TIME: 17399.418373 s ] <<<<< ..
* Number of generators 163840
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.264912 GB ] [ VIRT MEM : 14.346512 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 380.840503 s ] [ CPU TIME: 17411.908685 s ] <<<<< ..
* Number of selectors 163840
* pt2_n_tasks_max 17
* PT2 Energy denominator -209.4839736790760
.. >>>>> [ RES MEM : 4.287376 GB ] [ VIRT MEM : 14.367027 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 380.910155 s ] [ CPU TIME: 17420.823727 s ] <<<<< ..
* Number of generators 163840
* Number of comb teeth 100
.. >>>>> [ RES MEM : 4.287376 GB ] [ VIRT MEM : 14.367027 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 380.912578 s ] [ CPU TIME: 17421.134034 s ] <<<<< ..
* Number of selectors 163840
* pt2_n_tasks_max 17
* Number of tasks 184207
* Number of fragmented tasks 5398
* Number of threads for PT2 128
* Memory (Gb) 3.152602310478687
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -209.559524 0.167E-02 0.470020 0.136E-01 0.012925 0.222E-03 29.0867
4 -209.558696 0.145E-02 0.463008 0.120E-01 0.012826 0.183E-03 33.8127
5 -209.559219 0.121E-02 0.467260 0.980E-02 0.012893 0.158E-03 37.7523
6 -209.560143 0.133E-02 0.475740 0.115E-01 0.012980 0.152E-03 41.9290
7 -209.559738 0.116E-02 0.473744 0.970E-02 0.012904 0.144E-03 44.8233
8 -209.559649 0.968E-03 0.472872 0.812E-02 0.012899 0.121E-03 48.5578
9 -209.559819 0.879E-03 0.474415 0.767E-02 0.012920 0.106E-03 52.1511
10 -209.559471 0.881E-03 0.471997 0.741E-02 0.012866 0.111E-03 53.8630
12 -209.559052 0.794E-03 0.469477 0.634E-02 0.012794 0.107E-03 55.6481
13 -209.559132 0.733E-03 0.469677 0.586E-02 0.012812 0.985E-04 57.3480
14 -209.559036 0.689E-03 0.468888 0.556E-02 0.012798 0.915E-04 59.4509
15 -209.559204 0.677E-03 0.470685 0.556E-02 0.012809 0.879E-04 61.4400
17 -209.559226 0.584E-03 0.470508 0.476E-02 0.012819 0.773E-04 62.6895
18 -209.559245 0.550E-03 0.470623 0.448E-02 0.012822 0.719E-04 64.3564
19 -209.559150 0.528E-03 0.469664 0.435E-02 0.012814 0.684E-04 66.5733
20 -209.559097 0.508E-03 0.468919 0.413E-02 0.012815 0.668E-04 68.7295
22 -209.559171 0.470E-03 0.469389 0.372E-02 0.012825 0.637E-04 70.2267
23 -209.559144 0.450E-03 0.469138 0.354E-02 0.012821 0.621E-04 71.4562
24 -209.559094 0.434E-03 0.468910 0.340E-02 0.012813 0.600E-04 72.7492
26 -209.559010 0.424E-03 0.467982 0.336E-02 0.012808 0.574E-04 74.6263
27 -209.559015 0.408E-03 0.467888 0.324E-02 0.012812 0.553E-04 76.4367
28 -209.559064 0.396E-03 0.468217 0.314E-02 0.012820 0.539E-04 78.5327
29 -209.559079 0.383E-03 0.468421 0.303E-02 0.012821 0.520E-04 80.4120
30 -209.558949 0.383E-03 0.467201 0.311E-02 0.012809 0.504E-04 83.3468
32 -209.558855 0.371E-03 0.466519 0.300E-02 0.012796 0.494E-04 84.6023
33 -209.558847 0.360E-03 0.466426 0.291E-02 0.012796 0.479E-04 85.7181
34 -209.558843 0.349E-03 0.466381 0.282E-02 0.012796 0.464E-04 87.1015
36 -209.558763 0.339E-03 0.465604 0.270E-02 0.012789 0.456E-04 88.9051
38 -209.558685 0.334E-03 0.464957 0.266E-02 0.012779 0.447E-04 90.2620
40 -209.558718 0.322E-03 0.465284 0.255E-02 0.012782 0.434E-04 92.3142
41 -209.558729 0.311E-03 0.465413 0.246E-02 0.012782 0.419E-04 93.8843
42 -209.558735 0.303E-03 0.465533 0.240E-02 0.012781 0.409E-04 95.0322
43 -209.558723 0.295E-03 0.465494 0.231E-02 0.012778 0.403E-04 96.2405
46 -209.558654 0.281E-03 0.465016 0.216E-02 0.012767 0.394E-04 97.9620
48 -209.558666 0.261E-03 0.464886 0.200E-02 0.012774 0.369E-04 99.5301
50 -209.558602 0.251E-03 0.464507 0.194E-02 0.012763 0.354E-04 101.3518
52 -209.558567 0.243E-03 0.464187 0.189E-02 0.012760 0.340E-04 102.8773
54 -209.558619 0.245E-03 0.464530 0.189E-02 0.012767 0.345E-04 104.1509
58 -209.558763 0.243E-03 0.465558 0.186E-02 0.012788 0.342E-04 106.2701
61 -209.558827 0.235E-03 0.466057 0.181E-02 0.012797 0.327E-04 107.5059
63 -209.558781 0.229E-03 0.465799 0.176E-02 0.012789 0.321E-04 109.0828
67 -209.558779 0.221E-03 0.465762 0.170E-02 0.012788 0.307E-04 110.1479
69 -209.558684 0.220E-03 0.465019 0.170E-02 0.012776 0.306E-04 111.5309
71 -209.558696 0.215E-03 0.465192 0.167E-02 0.012776 0.298E-04 112.9378
74 -209.558757 0.213E-03 0.465655 0.165E-02 0.012784 0.293E-04 114.9141
77 -209.558747 0.203E-03 0.465540 0.158E-02 0.012784 0.281E-04 116.6948
78 -209.558699 0.201E-03 0.465130 0.155E-02 0.012778 0.280E-04 117.7528
81 -209.558700 0.199E-03 0.465114 0.154E-02 0.012779 0.275E-04 119.0500
84 -209.558695 0.192E-03 0.465091 0.149E-02 0.012778 0.265E-04 120.5836
86 -209.558723 0.193E-03 0.465287 0.149E-02 0.012782 0.268E-04 122.3182
87 -209.558723 0.191E-03 0.465295 0.147E-02 0.012782 0.265E-04 123.6269
91 -209.558815 0.196E-03 0.465967 0.150E-02 0.012795 0.273E-04 126.0625
96 -209.558776 0.192E-03 0.465729 0.147E-02 0.012789 0.266E-04 127.4843
100 -209.558733 0.189E-03 0.465367 0.144E-02 0.012783 0.263E-04 128.8594
103 -209.558724 0.184E-03 0.465316 0.141E-02 0.012782 0.256E-04 129.9320
104 -209.558712 0.183E-03 0.465207 0.140E-02 0.012780 0.254E-04 131.2012
105 -209.558684 0.183E-03 0.464986 0.140E-02 0.012777 0.254E-04 132.2095
109 -209.558651 0.182E-03 0.464757 0.140E-02 0.012772 0.251E-04 133.3499
113 -209.558677 0.177E-03 0.464916 0.136E-02 0.012776 0.245E-04 134.8058
115 -209.558745 0.181E-03 0.465430 0.139E-02 0.012785 0.250E-04 135.9961
120 -209.558728 0.176E-03 0.465286 0.135E-02 0.012783 0.243E-04 137.7350
123 -209.558779 0.175E-03 0.465667 0.134E-02 0.012790 0.241E-04 139.1685
124 -209.558807 0.175E-03 0.465869 0.134E-02 0.012794 0.242E-04 140.4008
126 -209.558787 0.173E-03 0.465743 0.132E-02 0.012791 0.238E-04 141.7151
128 -209.558783 0.170E-03 0.465698 0.130E-02 0.012790 0.235E-04 143.1346
134 -209.558871 0.173E-03 0.466422 0.132E-02 0.012801 0.237E-04 144.3451
137 -209.558911 0.172E-03 0.466696 0.132E-02 0.012807 0.237E-04 146.1980
141 -209.558910 0.171E-03 0.466671 0.130E-02 0.012808 0.236E-04 147.6953
144 -209.558938 0.170E-03 0.466829 0.129E-02 0.012813 0.235E-04 149.1973
147 -209.558999 0.172E-03 0.467258 0.131E-02 0.012821 0.239E-04 150.5790
151 -209.559024 0.170E-03 0.467385 0.129E-02 0.012827 0.238E-04 151.9954
153 -209.559002 0.169E-03 0.467258 0.127E-02 0.012823 0.236E-04 153.6283
156 -209.559017 0.165E-03 0.467394 0.124E-02 0.012825 0.229E-04 154.6501
159 -209.558996 0.163E-03 0.467269 0.123E-02 0.012821 0.227E-04 156.3465
163 -209.558972 0.160E-03 0.467068 0.121E-02 0.012818 0.222E-04 157.7812
167 -209.558962 0.157E-03 0.466997 0.119E-02 0.012817 0.219E-04 158.9310
169 -209.558973 0.157E-03 0.467086 0.119E-02 0.012818 0.218E-04 159.9868
171 -209.558997 0.154E-03 0.467279 0.117E-02 0.012821 0.214E-04 161.2660
174 -209.558998 0.152E-03 0.467274 0.115E-02 0.012821 0.211E-04 162.5217
177 -209.559039 0.151E-03 0.467613 0.114E-02 0.012826 0.209E-04 163.9171
181 -209.559011 0.149E-03 0.467393 0.113E-02 0.012822 0.206E-04 164.9957
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.282659591677826E-002
-------
.. >>>>> [ RES MEM : 4.486229 GB ] [ VIRT MEM : 14.483112 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 548.245636 s ] [ CPU TIME: 38733.615446 s ] <<<<< ..
* Number of generators 163840
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.486229 GB ] [ VIRT MEM : 14.483112 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 548.248861 s ] [ CPU TIME: 38733.618550 s ] <<<<< ..
* Number of selectors 163840
* pt2_n_tasks_max 17
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8983992991671977
Summary at N_det = 163840
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -209.48397368
# PT2 -0.07506572 0.00014542
# rPT2 -0.07411508 0.00014358
#
# E+PT2 -209.55903940 0.00014542
# E+rPT2 -209.55808876 0.00014358
# ============ =============================
N_det = 163840
N_states = 1
* State 1
< S^2 > = 3.982629092317158E-003
E = -209.483973679076
Variance = 0.467590754757084 +/- 1.106662496811828E-003
PT norm = 0.113254562454580 +/- 8.866605051456618E-005
PT2 = -7.506572007049914E-002 +/- 1.454220979155066E-004
rPT2 = -7.411507594007448E-002 +/- 1.435804495081166E-004
E+PT2 = -209.559039399147 +/- 1.454220979155066E-004
E+rPT2 = -209.558088755016 +/- 1.435804495081166E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.275575866652
Ven = -810.309891894813
Vee = 230.215357422996
Vecp = 0.000000000000000E+000
T = 209.334984926089
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0850 -209.58690182
-0.0990 -209.58248084
-0.1161 -209.58184388
-0.1388 -209.58136139
-0.1666 -209.58118822
-0.2007 -209.58043222
-0.2388 -209.57968076
=========== ===================
* Number of unique alpha determinants 40803
* Number of unique beta determinants 40802
.. >>>>> [ RES MEM : 4.564182 GB ] [ VIRT MEM : 14.551804 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 594.004249 s ] [ CPU TIME: 39010.614026 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) 0.6733001917600632
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -209.4839736791 0.003983 0.251E-02
1 -209.4967612541 0.003790 0.234E-03
2 -209.4970070998 0.003846 0.182E-04
3 -209.4970465092 0.003879 0.128E-05
4 -209.4970509354 0.003893 0.167E-06
5 -209.4970514912 0.003896 0.202E-07
6 -209.4970515616 0.003899 0.283E-08
7 -209.4970515710 0.003900 0.342E-09
8 -209.4970515722 0.003900 0.399E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.863174 GB ] [ VIRT MEM : 14.943905 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 971.175673 s ] [ CPU TIME: 39720.522575 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.560406 GB ] [ VIRT MEM : 14.551804 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 971.210686 s ] [ CPU TIME: 39725.003810 s ] <<<<< ..
* Energy of state 1 -209.4970515722044
* S^2 of state 1 0.3900188875147682E-02
* Saved determinants 327680
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 4.552223 GB ] [ VIRT MEM : 14.551804 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 978.651008 s ] [ CPU TIME: 39924.362940 s ] <<<<< ..
* Number of generators 327679
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.558258 GB ] [ VIRT MEM : 14.547356 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 978.889490 s ] [ CPU TIME: 39952.448298 s ] <<<<< ..
* Number of selectors 327679
* pt2_n_tasks_max 33
* PT2 Energy denominator -209.4970515722044
.. >>>>> [ RES MEM : 4.600376 GB ] [ VIRT MEM : 14.587402 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 979.036868 s ] [ CPU TIME: 39971.312459 s ] <<<<< ..
* Number of generators 327679
* Number of comb teeth 100
.. >>>>> [ RES MEM : 4.601448 GB ] [ VIRT MEM : 14.587402 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 979.053371 s ] [ CPU TIME: 39973.425280 s ] <<<<< ..
* Number of selectors 327679
* pt2_n_tasks_max 33
* Number of tasks 360623
* Number of fragmented tasks 5961
* Number of threads for PT2 128
* Memory (Gb) 6.296528348065912
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -209.560909 0.885E-03 0.410054 0.654E-02 0.010534 0.152E-03 66.1726
4 -209.561810 0.112E-02 0.416090 0.754E-02 0.010678 0.187E-03 76.3936
5 -209.562317 0.982E-03 0.420850 0.735E-02 0.010729 0.153E-03 86.3136
6 -209.562147 0.805E-03 0.419180 0.606E-02 0.010719 0.125E-03 94.1925
7 -209.562210 0.704E-03 0.417338 0.565E-02 0.010778 0.119E-03 100.7100
8 -209.562644 0.742E-03 0.420230 0.542E-02 0.010848 0.127E-03 108.2834
9 -209.562126 0.854E-03 0.415634 0.683E-02 0.010792 0.126E-03 114.5209
10 -209.562034 0.748E-03 0.414415 0.595E-02 0.010791 0.111E-03 115.7443
11 -209.562115 0.687E-03 0.414623 0.548E-02 0.010807 0.102E-03 118.0935
12 -209.562057 0.629E-03 0.414000 0.516E-02 0.010804 0.914E-04 121.3495
13 -209.562037 0.576E-03 0.414516 0.477E-02 0.010787 0.851E-04 123.5481
14 -209.561847 0.568E-03 0.413551 0.453E-02 0.010749 0.864E-04 128.1183
15 -209.561736 0.544E-03 0.412507 0.442E-02 0.010741 0.814E-04 131.2411
17 -209.561720 0.525E-03 0.412441 0.437E-02 0.010735 0.730E-04 133.4260
18 -209.562117 0.622E-03 0.415818 0.518E-02 0.010781 0.820E-04 136.8903
19 -209.561870 0.633E-03 0.414109 0.520E-02 0.010745 0.839E-04 140.6599
20 -209.561774 0.608E-03 0.413786 0.494E-02 0.010724 0.823E-04 145.6261
22 -209.561844 0.584E-03 0.414439 0.466E-02 0.010730 0.797E-04 148.3805
23 -209.561863 0.558E-03 0.414479 0.445E-02 0.010735 0.764E-04 149.7741
24 -209.561914 0.543E-03 0.414709 0.427E-02 0.010745 0.754E-04 152.1471
25 -209.561915 0.521E-03 0.415086 0.411E-02 0.010738 0.726E-04 153.8704
26 -209.561883 0.501E-03 0.415354 0.396E-02 0.010723 0.713E-04 155.2401
27 -209.561906 0.477E-03 0.415636 0.371E-02 0.010724 0.683E-04 159.3696
28 -209.561869 0.461E-03 0.415260 0.359E-02 0.010721 0.658E-04 162.7540
29 -209.561940 0.443E-03 0.415618 0.344E-02 0.010736 0.631E-04 165.5896
30 -209.562048 0.445E-03 0.416482 0.342E-02 0.010750 0.640E-04 168.9683
31 -209.561992 0.421E-03 0.416208 0.319E-02 0.010739 0.614E-04 170.5549
32 -209.562109 0.412E-03 0.417190 0.315E-02 0.010752 0.599E-04 173.6601
33 -209.562193 0.408E-03 0.417594 0.308E-02 0.010768 0.601E-04 175.5068
34 -209.562232 0.398E-03 0.418102 0.304E-02 0.010769 0.582E-04 178.5902
35 -209.562356 0.406E-03 0.419060 0.310E-02 0.010786 0.589E-04 179.9230
36 -209.562358 0.397E-03 0.419073 0.305E-02 0.010787 0.572E-04 181.5693
37 -209.562283 0.393E-03 0.418454 0.304E-02 0.010778 0.564E-04 182.7593
38 -209.562168 0.394E-03 0.417586 0.299E-02 0.010762 0.564E-04 185.0316
40 -209.562359 0.396E-03 0.418786 0.298E-02 0.010793 0.575E-04 186.6129
41 -209.562430 0.393E-03 0.419364 0.297E-02 0.010801 0.567E-04 189.4157
42 -209.562362 0.390E-03 0.418991 0.292E-02 0.010789 0.567E-04 191.7281
43 -209.562404 0.380E-03 0.419381 0.286E-02 0.010793 0.548E-04 193.8968
44 -209.562369 0.372E-03 0.419188 0.280E-02 0.010787 0.540E-04 195.0552
45 -209.562424 0.368E-03 0.419743 0.279E-02 0.010791 0.529E-04 196.1643
47 -209.562324 0.359E-03 0.419184 0.270E-02 0.010773 0.522E-04 198.9516
48 -209.562326 0.352E-03 0.419227 0.264E-02 0.010772 0.511E-04 200.1757
50 -209.562233 0.345E-03 0.418374 0.258E-02 0.010763 0.498E-04 202.9843
51 -209.562270 0.340E-03 0.418659 0.255E-02 0.010768 0.491E-04 204.5472
52 -209.562291 0.329E-03 0.418881 0.247E-02 0.010770 0.474E-04 205.5746
54 -209.562374 0.338E-03 0.419487 0.254E-02 0.010781 0.484E-04 207.6942
55 -209.562356 0.332E-03 0.419419 0.249E-02 0.010778 0.475E-04 208.9880
58 -209.562466 0.326E-03 0.420129 0.244E-02 0.010795 0.468E-04 211.3836
61 -209.562564 0.329E-03 0.420873 0.247E-02 0.010808 0.470E-04 213.6235
63 -209.562596 0.321E-03 0.421094 0.240E-02 0.010813 0.462E-04 216.1010
67 -209.562664 0.307E-03 0.421563 0.229E-02 0.010824 0.440E-04 218.0246
68 -209.562626 0.305E-03 0.421298 0.228E-02 0.010818 0.437E-04 219.6447
69 -209.562628 0.300E-03 0.421305 0.224E-02 0.010818 0.431E-04 220.7840
71 -209.562680 0.302E-03 0.421690 0.227E-02 0.010825 0.429E-04 222.7468
73 -209.562817 0.313E-03 0.422568 0.232E-02 0.010847 0.448E-04 223.8053
74 -209.562815 0.308E-03 0.422563 0.229E-02 0.010846 0.442E-04 225.4829
76 -209.562805 0.298E-03 0.422418 0.222E-02 0.010847 0.427E-04 227.3532
77 -209.562889 0.306E-03 0.423062 0.228E-02 0.010858 0.436E-04 228.8579
78 -209.562881 0.302E-03 0.423014 0.225E-02 0.010857 0.430E-04 230.0357
80 -209.562814 0.298E-03 0.422481 0.223E-02 0.010849 0.423E-04 232.8659
82 -209.562738 0.296E-03 0.421964 0.220E-02 0.010837 0.423E-04 233.8773
84 -209.562688 0.298E-03 0.421580 0.221E-02 0.010830 0.425E-04 235.2538
86 -209.562698 0.296E-03 0.421663 0.220E-02 0.010831 0.422E-04 237.6630
87 -209.562677 0.295E-03 0.421528 0.220E-02 0.010828 0.420E-04 239.1889
90 -209.562616 0.288E-03 0.421163 0.214E-02 0.010818 0.410E-04 240.4016
91 -209.562564 0.289E-03 0.420767 0.215E-02 0.010811 0.411E-04 242.2416
93 -209.562625 0.286E-03 0.421248 0.213E-02 0.010819 0.406E-04 243.8932
95 -209.562640 0.280E-03 0.421401 0.209E-02 0.010820 0.394E-04 244.9238
96 -209.562627 0.277E-03 0.421285 0.208E-02 0.010819 0.390E-04 246.5746
97 -209.562602 0.276E-03 0.421119 0.206E-02 0.010815 0.388E-04 247.6640
100 -209.562617 0.268E-03 0.421266 0.200E-02 0.010817 0.377E-04 249.0553
103 -209.562668 0.266E-03 0.421631 0.198E-02 0.010824 0.375E-04 251.5773
104 -209.562665 0.263E-03 0.421633 0.197E-02 0.010823 0.372E-04 253.5381
107 -209.562640 0.258E-03 0.421368 0.193E-02 0.010821 0.364E-04 255.2946
110 -209.562628 0.249E-03 0.421160 0.185E-02 0.010822 0.353E-04 256.5953
111 -209.562615 0.247E-03 0.421034 0.184E-02 0.010820 0.350E-04 257.9904
113 -209.562589 0.246E-03 0.420825 0.184E-02 0.010817 0.346E-04 259.5041
115 -209.562628 0.245E-03 0.421179 0.184E-02 0.010822 0.344E-04 261.5494
120 -209.562623 0.241E-03 0.421196 0.180E-02 0.010819 0.338E-04 264.4035
122 -209.562630 0.239E-03 0.421237 0.179E-02 0.010820 0.335E-04 266.0069
123 -209.562632 0.237E-03 0.421265 0.178E-02 0.010821 0.332E-04 267.3649
124 -209.562613 0.236E-03 0.421140 0.177E-02 0.010817 0.331E-04 269.0298
125 -209.562610 0.234E-03 0.421161 0.176E-02 0.010816 0.329E-04 270.1963
126 -209.562594 0.233E-03 0.421047 0.175E-02 0.010814 0.327E-04 271.4104
128 -209.562648 0.234E-03 0.421504 0.176E-02 0.010820 0.327E-04 273.5402
131 -209.562654 0.230E-03 0.421513 0.173E-02 0.010822 0.322E-04 275.7837
136 -209.562642 0.224E-03 0.421431 0.169E-02 0.010821 0.311E-04 278.0892
137 -209.562638 0.222E-03 0.421377 0.168E-02 0.010820 0.309E-04 279.1024
139 -209.562672 0.219E-03 0.421638 0.165E-02 0.010825 0.305E-04 280.5163
141 -209.562696 0.217E-03 0.421819 0.164E-02 0.010828 0.302E-04 281.5766
142 -209.562698 0.216E-03 0.421838 0.163E-02 0.010828 0.300E-04 282.7675
144 -209.562676 0.213E-03 0.421667 0.161E-02 0.010825 0.297E-04 284.4514
146 -209.562666 0.211E-03 0.421575 0.159E-02 0.010824 0.293E-04 285.7139
148 -209.562611 0.208E-03 0.421117 0.157E-02 0.010818 0.291E-04 287.1353
149 -209.562601 0.207E-03 0.421048 0.156E-02 0.010816 0.289E-04 288.1831
151 -209.562599 0.205E-03 0.421046 0.154E-02 0.010815 0.286E-04 289.4417
152 -209.562601 0.203E-03 0.421043 0.153E-02 0.010816 0.284E-04 290.5963
153 -209.562640 0.206E-03 0.421403 0.156E-02 0.010820 0.285E-04 292.8966
155 -209.562629 0.200E-03 0.421389 0.152E-02 0.010817 0.276E-04 294.2667
157 -209.562595 0.200E-03 0.421148 0.152E-02 0.010812 0.276E-04 295.7829
159 -209.562595 0.197E-03 0.421177 0.150E-02 0.010812 0.273E-04 296.9011
161 -209.562572 0.196E-03 0.421023 0.149E-02 0.010808 0.271E-04 298.8559
162 -209.562560 0.195E-03 0.420937 0.148E-02 0.010807 0.270E-04 300.4454
165 -209.562582 0.191E-03 0.421144 0.145E-02 0.010809 0.266E-04 301.9846
169 -209.562554 0.184E-03 0.420980 0.141E-02 0.010804 0.254E-04 304.3851
171 -209.562561 0.182E-03 0.421042 0.139E-02 0.010805 0.251E-04 305.7140
172 -209.562561 0.181E-03 0.421045 0.139E-02 0.010805 0.249E-04 307.1360
174 -209.562562 0.181E-03 0.421060 0.139E-02 0.010805 0.250E-04 308.5534
175 -209.562574 0.181E-03 0.421177 0.139E-02 0.010806 0.249E-04 309.7581
179 -209.562606 0.180E-03 0.421400 0.138E-02 0.010811 0.248E-04 311.6476
181 -209.562561 0.178E-03 0.421108 0.137E-02 0.010804 0.245E-04 312.9758
184 -209.562594 0.177E-03 0.421379 0.136E-02 0.010808 0.243E-04 314.1304
186 -209.562566 0.176E-03 0.421168 0.135E-02 0.010804 0.242E-04 315.4970
188 -209.562533 0.174E-03 0.420877 0.133E-02 0.010800 0.239E-04 316.7292
190 -209.562504 0.173E-03 0.420618 0.133E-02 0.010797 0.238E-04 318.1213
192 -209.562526 0.172E-03 0.420754 0.132E-02 0.010801 0.237E-04 320.0351
194 -209.562528 0.171E-03 0.420771 0.131E-02 0.010801 0.237E-04 321.6548
198 -209.562518 0.165E-03 0.420686 0.127E-02 0.010800 0.228E-04 323.4376
201 -209.562523 0.164E-03 0.420691 0.125E-02 0.010801 0.226E-04 324.5675
205 -209.562483 0.162E-03 0.420392 0.125E-02 0.010795 0.224E-04 325.9543
207 -209.562491 0.158E-03 0.420446 0.121E-02 0.010797 0.219E-04 327.2232
210 -209.562503 0.156E-03 0.420544 0.119E-02 0.010798 0.216E-04 328.5655
213 -209.562493 0.154E-03 0.420471 0.118E-02 0.010796 0.214E-04 330.5124
216 -209.562475 0.153E-03 0.420336 0.117E-02 0.010794 0.212E-04 332.2425
218 -209.562467 0.152E-03 0.420283 0.117E-02 0.010793 0.210E-04 333.4065
222 -209.562445 0.149E-03 0.420142 0.114E-02 0.010789 0.206E-04 334.6123
224 -209.562420 0.149E-03 0.419968 0.114E-02 0.010786 0.205E-04 335.8096
226 -209.562431 0.147E-03 0.420010 0.113E-02 0.010788 0.204E-04 337.2047
229 -209.562404 0.148E-03 0.419820 0.113E-02 0.010784 0.204E-04 339.3052
232 -209.562396 0.145E-03 0.419737 0.111E-02 0.010784 0.201E-04 341.1397
236 -209.562449 0.147E-03 0.420158 0.113E-02 0.010790 0.202E-04 342.2865
241 -209.562445 0.145E-03 0.420153 0.111E-02 0.010789 0.199E-04 343.8381
244 -209.562444 0.143E-03 0.420141 0.110E-02 0.010789 0.197E-04 345.3505
247 -209.562417 0.142E-03 0.419911 0.110E-02 0.010786 0.196E-04 346.9823
251 -209.562428 0.142E-03 0.420047 0.109E-02 0.010787 0.196E-04 348.4503
253 -209.562425 0.141E-03 0.420049 0.109E-02 0.010786 0.194E-04 349.4701
257 -209.562403 0.140E-03 0.419873 0.108E-02 0.010783 0.193E-04 351.0885
259 -209.562417 0.140E-03 0.419968 0.108E-02 0.010785 0.193E-04 352.3944
260 -209.562447 0.138E-03 0.420193 0.106E-02 0.010789 0.191E-04 353.4806
264 -209.562466 0.138E-03 0.420366 0.106E-02 0.010792 0.190E-04 355.2477
266 -209.562463 0.137E-03 0.420337 0.105E-02 0.010791 0.189E-04 356.5585
269 -209.562494 0.136E-03 0.420560 0.105E-02 0.010795 0.189E-04 357.5840
271 -209.562492 0.135E-03 0.420556 0.104E-02 0.010795 0.187E-04 358.6962
272 -209.562489 0.135E-03 0.420529 0.104E-02 0.010795 0.187E-04 359.7290
276 -209.562451 0.135E-03 0.420281 0.103E-02 0.010788 0.187E-04 360.8825
279 -209.562458 0.133E-03 0.420356 0.102E-02 0.010789 0.185E-04 362.1044
281 -209.562441 0.133E-03 0.420212 0.102E-02 0.010787 0.185E-04 363.2893
286 -209.562416 0.130E-03 0.419990 0.995E-03 0.010784 0.180E-04 364.7517
288 -209.562407 0.129E-03 0.419913 0.989E-03 0.010783 0.179E-04 366.0980
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.078213073959792E-002
-------
.. >>>>> [ RES MEM : 4.570065 GB ] [ VIRT MEM : 14.545635 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1347.356048 s ] [ CPU TIME: 86878.769182 s ] <<<<< ..
* Number of generators 327679
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.570065 GB ] [ VIRT MEM : 14.545635 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1347.362948 s ] [ CPU TIME: 86878.775954 s ] <<<<< ..
* Number of selectors 327679
* pt2_n_tasks_max 33
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9118093656563708
Summary at N_det = 327680
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -209.49705157
# PT2 -0.06534861 0.00012895
# rPT2 -0.06465153 0.00012757
#
# E+PT2 -209.56240019 0.00012895
# E+rPT2 -209.56170310 0.00012757
# ============ =============================
N_det = 327680
N_states = 1
* State 1
< S^2 > = 3.900188875147682E-003
E = -209.497051572204
Variance = 0.419861124276038 +/- 9.872170240433553E-004
PT norm = 0.103837039343377 +/- 8.606748346529410E-005
PT2 = -6.534861328605707E-002 +/- 1.289468287536984E-004
rPT2 = -6.465153201535224E-002 +/- 1.275713379097302E-004
E+PT2 = -209.562400185490 +/- 1.289468287536984E-004
E+rPT2 = -209.561703104220 +/- 1.275713379097302E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.275575866652
Ven = -810.314811579230
Vee = 230.186584195205
Vecp = 0.000000000000000E+000
T = 209.355599945169
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0741 -209.58639504
-0.0850 -209.58664893
-0.0990 -209.58402501
-0.1161 -209.58302792
-0.1388 -209.58228508
-0.1666 -209.58189067
-0.2007 -209.58110753
=========== ===================
* Number of unique alpha determinants 70107
* Number of unique beta determinants 70104
.. >>>>> [ RES MEM : 4.806011 GB ] [ VIRT MEM : 14.760418 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1463.626593 s ] [ CPU TIME: 87287.012323 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) 1.286099329590797
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -209.4970515722 0.003900 0.214E-02
1 -209.5084934989 0.003647 0.194E-03
2 -209.5087152369 0.003692 0.148E-04
3 -209.5087495384 0.003725 0.169E-05
4 -209.5087552685 0.003737 0.243E-06
5 -209.5087561380 0.003740 0.345E-07
6 -209.5087562627 0.003742 0.554E-08
7 -209.5087562820 0.003743 0.830E-09
8 -209.5087562849 0.003743 0.118E-09
9 -209.5087562853 0.003743 0.148E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 5.442509 GB ] [ VIRT MEM : 15.544777 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2583.242006 s ] [ CPU TIME: 89086.925024 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.807709 GB ] [ VIRT MEM : 14.762051 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2583.302444 s ] [ CPU TIME: 89094.657461 s ] <<<<< ..
* Energy of state 1 -209.5087562852615
* S^2 of state 1 0.3743221562669953E-02
* Saved determinants 655360
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 4.796230 GB ] [ VIRT MEM : 14.762051 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2589.252514 s ] [ CPU TIME: 89235.979662 s ] <<<<< ..
* Number of generators 655358
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.755035 GB ] [ VIRT MEM : 14.709526 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2589.720070 s ] [ CPU TIME: 89294.540034 s ] <<<<< ..
* Number of selectors 655358
* pt2_n_tasks_max 66
* PT2 Energy denominator -209.5087562852615
.. >>>>> [ RES MEM : 4.819519 GB ] [ VIRT MEM : 14.773544 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2589.975210 s ] [ CPU TIME: 89327.192796 s ] <<<<< ..
* Number of generators 655358
* Number of comb teeth 100
.. >>>>> [ RES MEM : 4.819580 GB ] [ VIRT MEM : 14.773544 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2589.985446 s ] [ CPU TIME: 89328.505339 s ] <<<<< ..
* Number of selectors 655358
* pt2_n_tasks_max 66
* Number of tasks 719748
* Number of fragmented tasks 6514
* Number of threads for PT2 128
* Memory (Gb) 12.58444677539170
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -209.564621 0.116E-02 0.370736 0.122E-01 0.008917 0.100E-03 143.3844
4 -209.565972 0.167E-02 0.379832 0.127E-01 0.009122 0.238E-03 166.1966
5 -209.565444 0.139E-02 0.376548 0.102E-01 0.009031 0.207E-03 184.3902
6 -209.565512 0.112E-02 0.376866 0.814E-02 0.009039 0.167E-03 203.0020
7 -209.565336 0.952E-03 0.375387 0.699E-02 0.009016 0.142E-03 212.7686
8 -209.564980 0.893E-03 0.372349 0.678E-02 0.008970 0.129E-03 229.6356
9 -209.565235 0.821E-03 0.374655 0.631E-02 0.008996 0.117E-03 244.7717
10 -209.565273 0.734E-03 0.374838 0.574E-02 0.009002 0.102E-03 248.7151
11 -209.565193 0.668E-03 0.373868 0.528E-02 0.008998 0.920E-04 251.6961
12 -209.565752 0.847E-03 0.378563 0.706E-02 0.009069 0.109E-03 259.7057
13 -209.565799 0.783E-03 0.379007 0.651E-02 0.009076 0.101E-03 265.0712
14 -209.565744 0.728E-03 0.378854 0.604E-02 0.009065 0.942E-04 273.9250
15 -209.565762 0.677E-03 0.379265 0.564E-02 0.009062 0.875E-04 279.9510
17 -209.565739 0.707E-03 0.379288 0.584E-02 0.009058 0.908E-04 283.1252
18 -209.565484 0.713E-03 0.377372 0.581E-02 0.009022 0.934E-04 288.4566
19 -209.565593 0.680E-03 0.377847 0.549E-02 0.009042 0.903E-04 297.6797
20 -209.565745 0.664E-03 0.379412 0.544E-02 0.009054 0.863E-04 307.4930
21 -209.565642 0.640E-03 0.378631 0.524E-02 0.009040 0.833E-04 309.4645
22 -209.565418 0.639E-03 0.376769 0.521E-02 0.009012 0.841E-04 313.9400
23 -209.565442 0.611E-03 0.376791 0.497E-02 0.009017 0.804E-04 317.2281
24 -209.565280 0.594E-03 0.375422 0.487E-02 0.008997 0.775E-04 322.4232
25 -209.565407 0.584E-03 0.376423 0.477E-02 0.009013 0.762E-04 327.6372
27 -209.565383 0.544E-03 0.375995 0.440E-02 0.009016 0.719E-04 338.8109
28 -209.565473 0.532E-03 0.376748 0.431E-02 0.009028 0.703E-04 345.5030
29 -209.565446 0.513E-03 0.376585 0.419E-02 0.009022 0.671E-04 352.6755
30 -209.565443 0.496E-03 0.376493 0.402E-02 0.009023 0.646E-04 359.8781
31 -209.565436 0.478E-03 0.376265 0.390E-02 0.009027 0.619E-04 362.6359
32 -209.565402 0.463E-03 0.375856 0.381E-02 0.009025 0.594E-04 368.6756
33 -209.565331 0.454E-03 0.375214 0.375E-02 0.009017 0.581E-04 371.8999
34 -209.565246 0.449E-03 0.374357 0.374E-02 0.009009 0.568E-04 376.7968
35 -209.565104 0.459E-03 0.373258 0.380E-02 0.008990 0.583E-04 380.9694
36 -209.564964 0.467E-03 0.372219 0.384E-02 0.008971 0.599E-04 383.9142
37 -209.564984 0.455E-03 0.372270 0.374E-02 0.008976 0.584E-04 386.0007
38 -209.564871 0.457E-03 0.371265 0.373E-02 0.008963 0.594E-04 388.3560
39 -209.564907 0.447E-03 0.371422 0.363E-02 0.008970 0.583E-04 390.9358
40 -209.564816 0.444E-03 0.370815 0.360E-02 0.008956 0.583E-04 395.0063
41 -209.564809 0.430E-03 0.370758 0.347E-02 0.008957 0.566E-04 399.3545
42 -209.564877 0.425E-03 0.371132 0.345E-02 0.008969 0.554E-04 403.3757
43 -209.564814 0.420E-03 0.370581 0.342E-02 0.008961 0.546E-04 408.4261
44 -209.564851 0.412E-03 0.370879 0.335E-02 0.008966 0.536E-04 409.4942
45 -209.564809 0.409E-03 0.370576 0.333E-02 0.008960 0.532E-04 413.9465
47 -209.564774 0.392E-03 0.370289 0.319E-02 0.008956 0.510E-04 418.5771
48 -209.564771 0.382E-03 0.370401 0.310E-02 0.008951 0.500E-04 420.4263
49 -209.564785 0.375E-03 0.370569 0.304E-02 0.008952 0.490E-04 422.8441
50 -209.564769 0.369E-03 0.370275 0.301E-02 0.008953 0.481E-04 426.0872
51 -209.564701 0.368E-03 0.369705 0.300E-02 0.008945 0.478E-04 429.5408
52 -209.564692 0.361E-03 0.369567 0.295E-02 0.008945 0.469E-04 431.2121
53 -209.564635 0.352E-03 0.369206 0.288E-02 0.008936 0.457E-04 433.2453
54 -209.564706 0.353E-03 0.369843 0.290E-02 0.008943 0.455E-04 435.6872
55 -209.564614 0.358E-03 0.369111 0.294E-02 0.008932 0.463E-04 439.0611
58 -209.564595 0.345E-03 0.368975 0.282E-02 0.008929 0.444E-04 443.9512
60 -209.564562 0.334E-03 0.368710 0.274E-02 0.008925 0.430E-04 445.3730
61 -209.564509 0.333E-03 0.368265 0.273E-02 0.008918 0.428E-04 447.8293
62 -209.564508 0.327E-03 0.368193 0.268E-02 0.008919 0.421E-04 449.9564
63 -209.564542 0.319E-03 0.368486 0.260E-02 0.008923 0.414E-04 454.4700
65 -209.564483 0.312E-03 0.368020 0.254E-02 0.008915 0.405E-04 456.0946
67 -209.564447 0.305E-03 0.367723 0.249E-02 0.008911 0.397E-04 458.3674
68 -209.564474 0.304E-03 0.367835 0.248E-02 0.008917 0.394E-04 459.6103
69 -209.564462 0.300E-03 0.367787 0.245E-02 0.008914 0.389E-04 462.2200
70 -209.564481 0.296E-03 0.367945 0.242E-02 0.008917 0.385E-04 463.3309
71 -209.564465 0.292E-03 0.367741 0.239E-02 0.008916 0.379E-04 466.5032
73 -209.564464 0.293E-03 0.367806 0.241E-02 0.008915 0.377E-04 467.8072
74 -209.564449 0.291E-03 0.367794 0.240E-02 0.008911 0.374E-04 471.9801
76 -209.564477 0.284E-03 0.367994 0.234E-02 0.008915 0.365E-04 474.5598
77 -209.564461 0.280E-03 0.367831 0.231E-02 0.008913 0.361E-04 478.1969
78 -209.564497 0.279E-03 0.368094 0.230E-02 0.008919 0.360E-04 480.1790
80 -209.564483 0.276E-03 0.367900 0.227E-02 0.008918 0.358E-04 484.0004
81 -209.564520 0.275E-03 0.368210 0.226E-02 0.008923 0.356E-04 485.1066
82 -209.564538 0.273E-03 0.368290 0.224E-02 0.008926 0.354E-04 487.8591
84 -209.564611 0.271E-03 0.368810 0.223E-02 0.008937 0.350E-04 490.5396
85 -209.564591 0.269E-03 0.368643 0.221E-02 0.008934 0.347E-04 492.0300
86 -209.564575 0.266E-03 0.368543 0.218E-02 0.008931 0.344E-04 495.2085
87 -209.564563 0.263E-03 0.368423 0.216E-02 0.008930 0.340E-04 498.5061
89 -209.564618 0.258E-03 0.368864 0.212E-02 0.008937 0.332E-04 500.3209
91 -209.564600 0.255E-03 0.368731 0.209E-02 0.008935 0.329E-04 504.4698
92 -209.564613 0.252E-03 0.368832 0.207E-02 0.008936 0.325E-04 505.8141
93 -209.564595 0.250E-03 0.368700 0.205E-02 0.008934 0.323E-04 508.0265
95 -209.564595 0.250E-03 0.368611 0.206E-02 0.008936 0.320E-04 510.0884
96 -209.564611 0.247E-03 0.368704 0.204E-02 0.008939 0.318E-04 511.8948
97 -209.564677 0.254E-03 0.369135 0.206E-02 0.008949 0.332E-04 515.0173
98 -209.564705 0.253E-03 0.369405 0.206E-02 0.008952 0.329E-04 516.0581
101 -209.564646 0.251E-03 0.368940 0.205E-02 0.008944 0.326E-04 517.9381
103 -209.564619 0.249E-03 0.368785 0.203E-02 0.008939 0.324E-04 520.7514
104 -209.564673 0.252E-03 0.369155 0.204E-02 0.008947 0.330E-04 524.5096
105 -209.564661 0.250E-03 0.369103 0.202E-02 0.008945 0.328E-04 526.7205
107 -209.564682 0.246E-03 0.369185 0.199E-02 0.008950 0.324E-04 527.9812
109 -209.564649 0.244E-03 0.368957 0.197E-02 0.008945 0.321E-04 529.6401
111 -209.564674 0.240E-03 0.369156 0.195E-02 0.008949 0.316E-04 534.2374
113 -209.564633 0.238E-03 0.368841 0.192E-02 0.008943 0.313E-04 537.1628
114 -209.564632 0.236E-03 0.368822 0.191E-02 0.008943 0.310E-04 539.3935
115 -209.564665 0.236E-03 0.369180 0.192E-02 0.008946 0.309E-04 541.3829
117 -209.564597 0.236E-03 0.368702 0.193E-02 0.008935 0.309E-04 542.7776
119 -209.564574 0.233E-03 0.368505 0.190E-02 0.008932 0.304E-04 543.8058
120 -209.564563 0.231E-03 0.368405 0.189E-02 0.008931 0.302E-04 546.9350
122 -209.564512 0.230E-03 0.367999 0.188E-02 0.008924 0.301E-04 548.3916
123 -209.564517 0.230E-03 0.367977 0.188E-02 0.008926 0.300E-04 551.9496
124 -209.564524 0.229E-03 0.368057 0.187E-02 0.008927 0.298E-04 554.7126
125 -209.564541 0.227E-03 0.368170 0.186E-02 0.008929 0.296E-04 558.0825
126 -209.564567 0.227E-03 0.368361 0.185E-02 0.008933 0.296E-04 559.9387
127 -209.564549 0.226E-03 0.368242 0.184E-02 0.008930 0.295E-04 561.3568
128 -209.564573 0.225E-03 0.368443 0.184E-02 0.008933 0.294E-04 563.8591
131 -209.564585 0.223E-03 0.368574 0.182E-02 0.008934 0.289E-04 566.2691
134 -209.564600 0.218E-03 0.368687 0.179E-02 0.008936 0.283E-04 568.7411
135 -209.564610 0.217E-03 0.368761 0.177E-02 0.008938 0.282E-04 569.8947
136 -209.564648 0.218E-03 0.368981 0.177E-02 0.008944 0.287E-04 571.5538
137 -209.564646 0.217E-03 0.368957 0.176E-02 0.008944 0.285E-04 576.1329
141 -209.564657 0.211E-03 0.369020 0.171E-02 0.008946 0.277E-04 579.6406
142 -209.564663 0.209E-03 0.369062 0.170E-02 0.008947 0.275E-04 581.1732
143 -209.564630 0.211E-03 0.368802 0.171E-02 0.008942 0.277E-04 583.2675
144 -209.564634 0.208E-03 0.368835 0.168E-02 0.008943 0.274E-04 585.3270
146 -209.564658 0.206E-03 0.368978 0.166E-02 0.008947 0.272E-04 587.1815
147 -209.564639 0.205E-03 0.368836 0.166E-02 0.008944 0.271E-04 589.5382
149 -209.564661 0.203E-03 0.368996 0.164E-02 0.008947 0.269E-04 591.8714
151 -209.564635 0.202E-03 0.368762 0.163E-02 0.008944 0.266E-04 594.5434
152 -209.564619 0.198E-03 0.368598 0.160E-02 0.008943 0.259E-04 597.2618
153 -209.564637 0.197E-03 0.368749 0.160E-02 0.008945 0.258E-04 599.2940
154 -209.564643 0.196E-03 0.368816 0.159E-02 0.008946 0.257E-04 601.5745
155 -209.564644 0.195E-03 0.368846 0.158E-02 0.008945 0.255E-04 603.8099
156 -209.564634 0.194E-03 0.368796 0.157E-02 0.008944 0.254E-04 605.2439
158 -209.564640 0.191E-03 0.368839 0.155E-02 0.008945 0.251E-04 608.1203
159 -209.564653 0.190E-03 0.368908 0.154E-02 0.008947 0.250E-04 609.7162
160 -209.564646 0.191E-03 0.368885 0.154E-02 0.008945 0.251E-04 612.0092
163 -209.564689 0.189E-03 0.369141 0.153E-02 0.008952 0.251E-04 615.4513
165 -209.564681 0.188E-03 0.369051 0.151E-02 0.008952 0.249E-04 617.1973
167 -209.564716 0.190E-03 0.369269 0.152E-02 0.008958 0.255E-04 618.4315
168 -209.564726 0.189E-03 0.369365 0.151E-02 0.008959 0.254E-04 620.0903
169 -209.564727 0.188E-03 0.369387 0.150E-02 0.008958 0.253E-04 622.3489
170 -209.564723 0.187E-03 0.369333 0.149E-02 0.008958 0.250E-04 624.8924
171 -209.564748 0.187E-03 0.369519 0.150E-02 0.008962 0.250E-04 626.1471
172 -209.564752 0.186E-03 0.369550 0.149E-02 0.008962 0.249E-04 629.3857
174 -209.564762 0.184E-03 0.369602 0.147E-02 0.008964 0.246E-04 631.1822
175 -209.564752 0.183E-03 0.369520 0.147E-02 0.008963 0.245E-04 632.5804
176 -209.564752 0.182E-03 0.369504 0.146E-02 0.008963 0.244E-04 633.9047
177 -209.564752 0.181E-03 0.369492 0.145E-02 0.008963 0.242E-04 636.2711
181 -209.564771 0.180E-03 0.369574 0.143E-02 0.008967 0.240E-04 639.5484
182 -209.564758 0.179E-03 0.369480 0.143E-02 0.008965 0.240E-04 640.8841
185 -209.564748 0.177E-03 0.369412 0.141E-02 0.008964 0.236E-04 642.2684
186 -209.564751 0.176E-03 0.369421 0.140E-02 0.008964 0.235E-04 643.8717
188 -209.564769 0.174E-03 0.369599 0.139E-02 0.008966 0.234E-04 645.4453
189 -209.564767 0.173E-03 0.369620 0.138E-02 0.008965 0.233E-04 646.4932
190 -209.564770 0.173E-03 0.369679 0.138E-02 0.008965 0.232E-04 648.1968
191 -209.564774 0.172E-03 0.369698 0.137E-02 0.008966 0.230E-04 649.7419
192 -209.564792 0.172E-03 0.369843 0.137E-02 0.008968 0.231E-04 650.9695
193 -209.564818 0.173E-03 0.370013 0.137E-02 0.008972 0.233E-04 652.5254
194 -209.564871 0.180E-03 0.370436 0.143E-02 0.008979 0.242E-04 654.6587
196 -209.564878 0.177E-03 0.370442 0.141E-02 0.008981 0.237E-04 656.5734
198 -209.564909 0.177E-03 0.370690 0.141E-02 0.008985 0.237E-04 659.1014
201 -209.564913 0.177E-03 0.370708 0.141E-02 0.008986 0.238E-04 661.3628
202 -209.564906 0.176E-03 0.370644 0.140E-02 0.008985 0.237E-04 663.2737
205 -209.564897 0.173E-03 0.370595 0.137E-02 0.008984 0.233E-04 665.7171
207 -209.564898 0.171E-03 0.370609 0.136E-02 0.008984 0.231E-04 669.3237
214 -209.564900 0.170E-03 0.370578 0.135E-02 0.008984 0.229E-04 671.0977
215 -209.564896 0.169E-03 0.370558 0.134E-02 0.008984 0.228E-04 673.5743
216 -209.564899 0.168E-03 0.370562 0.133E-02 0.008984 0.227E-04 674.5966
217 -209.564894 0.167E-03 0.370527 0.133E-02 0.008984 0.225E-04 676.2258
218 -209.564889 0.166E-03 0.370502 0.132E-02 0.008983 0.224E-04 677.6318
220 -209.564907 0.166E-03 0.370677 0.132E-02 0.008985 0.223E-04 679.8559
222 -209.564926 0.166E-03 0.370840 0.132E-02 0.008987 0.224E-04 680.8644
224 -209.564919 0.165E-03 0.370744 0.131E-02 0.008987 0.222E-04 683.3041
226 -209.564910 0.164E-03 0.370655 0.130E-02 0.008986 0.220E-04 684.6889
228 -209.564895 0.163E-03 0.370539 0.129E-02 0.008984 0.219E-04 687.8806
229 -209.564903 0.162E-03 0.370588 0.129E-02 0.008985 0.218E-04 689.7493
231 -209.564908 0.160E-03 0.370671 0.127E-02 0.008985 0.216E-04 691.5999
232 -209.564908 0.159E-03 0.370663 0.127E-02 0.008985 0.215E-04 693.3577
234 -209.564920 0.159E-03 0.370765 0.126E-02 0.008986 0.214E-04 695.1750
237 -209.564926 0.157E-03 0.370804 0.125E-02 0.008987 0.212E-04 696.7741
241 -209.564949 0.155E-03 0.370933 0.123E-02 0.008991 0.210E-04 699.1290
242 -209.564950 0.155E-03 0.370926 0.123E-02 0.008992 0.209E-04 700.1845
244 -209.564960 0.154E-03 0.371004 0.122E-02 0.008993 0.207E-04 702.4417
247 -209.564952 0.152E-03 0.370948 0.121E-02 0.008992 0.205E-04 704.1974
250 -209.564953 0.151E-03 0.370933 0.120E-02 0.008992 0.204E-04 706.8779
251 -209.564954 0.150E-03 0.370924 0.119E-02 0.008993 0.203E-04 708.2830
254 -209.564947 0.149E-03 0.370873 0.118E-02 0.008992 0.201E-04 710.8973
257 -209.564934 0.148E-03 0.370762 0.117E-02 0.008990 0.200E-04 713.0390
258 -209.564924 0.148E-03 0.370684 0.117E-02 0.008989 0.200E-04 714.4355
259 -209.564909 0.148E-03 0.370568 0.117E-02 0.008987 0.200E-04 715.6635
260 -209.564954 0.147E-03 0.370927 0.117E-02 0.008993 0.199E-04 717.0359
263 -209.564962 0.147E-03 0.370991 0.116E-02 0.008994 0.198E-04 718.9199
264 -209.564977 0.147E-03 0.371099 0.116E-02 0.008996 0.198E-04 720.5770
266 -209.564977 0.146E-03 0.371113 0.116E-02 0.008996 0.197E-04 722.2813
267 -209.564984 0.146E-03 0.371148 0.116E-02 0.008997 0.197E-04 724.4457
270 -209.565016 0.146E-03 0.371417 0.116E-02 0.009001 0.197E-04 725.7889
272 -209.565019 0.145E-03 0.371438 0.115E-02 0.009001 0.195E-04 728.7488
275 -209.565049 0.144E-03 0.371671 0.115E-02 0.009005 0.194E-04 730.0473
276 -209.565059 0.144E-03 0.371751 0.114E-02 0.009007 0.194E-04 733.2351
281 -209.565083 0.142E-03 0.371937 0.113E-02 0.009010 0.192E-04 735.4872
284 -209.565088 0.142E-03 0.371993 0.113E-02 0.009010 0.192E-04 737.1669
287 -209.565073 0.141E-03 0.371911 0.113E-02 0.009008 0.190E-04 738.1870
288 -209.565071 0.141E-03 0.371881 0.112E-02 0.009008 0.190E-04 739.3143
290 -209.565059 0.140E-03 0.371796 0.112E-02 0.009006 0.189E-04 741.9319
292 -209.565001 0.138E-03 0.371336 0.110E-02 0.008998 0.186E-04 743.5083
294 -209.564989 0.138E-03 0.371239 0.110E-02 0.008997 0.185E-04 745.9676
297 -209.564981 0.136E-03 0.371186 0.109E-02 0.008995 0.183E-04 747.4160
299 -209.564960 0.136E-03 0.371029 0.109E-02 0.008993 0.183E-04 750.2320
302 -209.564951 0.135E-03 0.370969 0.108E-02 0.008991 0.182E-04 751.8474
305 -209.564946 0.135E-03 0.370936 0.107E-02 0.008990 0.182E-04 753.0903
306 -209.564946 0.134E-03 0.370944 0.107E-02 0.008990 0.181E-04 754.2677
307 -209.564964 0.135E-03 0.371089 0.108E-02 0.008993 0.182E-04 755.5228
308 -209.564965 0.135E-03 0.371092 0.107E-02 0.008993 0.181E-04 757.0327
310 -209.564957 0.135E-03 0.371015 0.108E-02 0.008992 0.182E-04 758.0737
311 -209.564955 0.135E-03 0.371003 0.107E-02 0.008992 0.181E-04 759.4530
312 -209.564965 0.135E-03 0.371075 0.107E-02 0.008993 0.181E-04 760.4557
316 -209.564970 0.134E-03 0.371096 0.106E-02 0.008994 0.180E-04 762.7125
317 -209.564960 0.133E-03 0.371016 0.106E-02 0.008993 0.180E-04 763.7940
319 -209.564959 0.133E-03 0.371009 0.105E-02 0.008993 0.179E-04 764.8213
320 -209.564959 0.132E-03 0.371000 0.105E-02 0.008993 0.178E-04 766.1650
322 -209.564967 0.132E-03 0.371060 0.105E-02 0.008994 0.177E-04 767.6801
325 -209.564968 0.131E-03 0.371072 0.104E-02 0.008994 0.176E-04 769.4849
328 -209.564954 0.130E-03 0.370958 0.103E-02 0.008992 0.175E-04 770.7059
329 -209.564943 0.129E-03 0.370863 0.103E-02 0.008991 0.175E-04 772.8367
331 -209.564949 0.129E-03 0.370922 0.102E-02 0.008991 0.174E-04 774.1132
336 -209.564951 0.127E-03 0.370951 0.101E-02 0.008992 0.171E-04 775.3350
339 -209.564938 0.126E-03 0.370878 0.100E-02 0.008989 0.171E-04 776.6247
342 -209.564948 0.126E-03 0.370990 0.997E-03 0.008990 0.169E-04 778.2946
343 -209.564950 0.125E-03 0.370997 0.994E-03 0.008991 0.169E-04 779.3090
346 -209.564961 0.124E-03 0.371069 0.988E-03 0.008992 0.168E-04 781.1817
347 -209.564955 0.124E-03 0.371020 0.986E-03 0.008991 0.168E-04 782.7235
350 -209.564966 0.124E-03 0.371117 0.985E-03 0.008993 0.168E-04 784.3630
352 -209.564972 0.124E-03 0.371195 0.981E-03 0.008993 0.167E-04 786.1551
357 -209.565001 0.124E-03 0.371422 0.991E-03 0.008997 0.167E-04 788.2462
359 -209.565004 0.124E-03 0.371444 0.986E-03 0.008997 0.166E-04 790.1061
361 -209.565007 0.123E-03 0.371480 0.981E-03 0.008997 0.165E-04 791.7033
364 -209.565020 0.124E-03 0.371564 0.986E-03 0.009000 0.167E-04 793.3323
369 -209.565005 0.123E-03 0.371437 0.978E-03 0.008998 0.165E-04 795.7480
371 -209.565003 0.122E-03 0.371434 0.973E-03 0.008997 0.164E-04 797.1591
373 -209.564997 0.122E-03 0.371386 0.971E-03 0.008997 0.164E-04 798.6019
374 -209.564998 0.122E-03 0.371402 0.969E-03 0.008996 0.164E-04 799.6148
378 -209.565000 0.121E-03 0.371424 0.961E-03 0.008997 0.162E-04 802.4121
380 -209.565010 0.120E-03 0.371525 0.959E-03 0.008997 0.162E-04 803.4522
382 -209.565024 0.120E-03 0.371645 0.958E-03 0.008999 0.161E-04 804.7289
384 -209.565021 0.119E-03 0.371610 0.953E-03 0.008999 0.160E-04 806.1253
386 -209.565018 0.119E-03 0.371584 0.949E-03 0.008999 0.160E-04 807.3676
388 -209.565014 0.118E-03 0.371566 0.944E-03 0.008998 0.159E-04 809.2182
392 -209.565020 0.118E-03 0.371599 0.937E-03 0.008999 0.158E-04 810.8366
394 -209.565028 0.118E-03 0.371652 0.940E-03 0.009000 0.159E-04 812.4829
395 -209.565030 0.118E-03 0.371672 0.937E-03 0.009000 0.158E-04 813.6362
398 -209.565024 0.117E-03 0.371664 0.931E-03 0.008999 0.157E-04 814.8118
401 -209.565012 0.117E-03 0.371562 0.928E-03 0.008998 0.157E-04 816.2716
403 -209.564999 0.115E-03 0.371444 0.921E-03 0.008996 0.155E-04 818.5961
406 -209.565012 0.115E-03 0.371549 0.919E-03 0.008998 0.154E-04 819.9516
409 -209.565003 0.114E-03 0.371467 0.915E-03 0.008997 0.153E-04 821.0154
411 -209.565008 0.114E-03 0.371510 0.912E-03 0.008997 0.153E-04 822.2035
412 -209.565007 0.114E-03 0.371492 0.910E-03 0.008997 0.152E-04 823.9457
415 -209.565020 0.113E-03 0.371585 0.907E-03 0.008999 0.152E-04 825.0410
420 -209.565016 0.113E-03 0.371563 0.904E-03 0.008999 0.151E-04 826.4398
421 -209.565013 0.113E-03 0.371537 0.902E-03 0.008998 0.151E-04 827.7463
423 -209.565012 0.112E-03 0.371506 0.898E-03 0.008999 0.150E-04 829.5665
424 -209.565014 0.112E-03 0.371525 0.896E-03 0.008999 0.150E-04 830.6520
426 -209.565018 0.112E-03 0.371545 0.893E-03 0.008999 0.149E-04 831.7659
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
8.999815941943910E-003
-------
.. >>>>> [ RES MEM : 3.843708 GB ] [ VIRT MEM : 13.821899 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3426.172971 s ] [ CPU TIME: 195465.509027 s ] <<<<< ..
* Number of generators 655358
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.843708 GB ] [ VIRT MEM : 13.821899 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3426.185792 s ] [ CPU TIME: 195465.521729 s ] <<<<< ..
* Number of selectors 655358
* pt2_n_tasks_max 66
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9242267433419644
Summary at N_det = 655360
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -209.50875629
# PT2 -0.05626364 0.00011103
# rPT2 -0.05576180 0.00011004
#
# E+PT2 -209.56501993 0.00011103
# E+rPT2 -209.56451808 0.00011004
# ============ =============================
N_det = 655360
N_states = 1
* State 1
< S^2 > = 3.743221562669953E-003
E = -209.508756285261
Variance = 0.371557638376830 +/- 8.876825547950248E-004
PT norm = 9.486735972896004E-002 +/- 7.844509295265496E-005
PT2 = -5.626364224358865E-002 +/- 1.110282594454955E-004
rPT2 = -5.576179633993705E-002 +/- 1.100379382545734E-004
E+PT2 = -209.565019927505 +/- 1.110282594454955E-004
E+rPT2 = -209.564518081601 +/- 1.100379382545734E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.275575866652
Ven = -810.314022521083
Vee = 230.154766173124
Vecp = 0.000000000000000E+000
T = 209.374924196046
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0647 -209.58217532
-0.0741 -209.58417371
-0.0850 -209.58518753
-0.0990 -209.58396340
-0.1161 -209.58326277
-0.1388 -209.58262585
-0.1666 -209.58222381
=========== ===================
* Number of unique alpha determinants 117553
* Number of unique beta determinants 117585
.. >>>>> [ RES MEM : 4.156666 GB ] [ VIRT MEM : 14.173359 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3736.963434 s ] [ CPU TIME: 196125.558985 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) 2.453276969492435
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -209.5087562853 0.003743 0.185E-02
1 -209.5190989965 0.003429 0.191E-03
2 -209.5193083735 0.003466 0.154E-04
3 -209.5193432738 0.003486 0.166E-05
4 -209.5193492171 0.003496 0.295E-06
5 -209.5193503185 0.003495 0.443E-07
6 -209.5193504811 0.003496 0.810E-08
7 -209.5193505093 0.003497 0.144E-08
8 -209.5193505145 0.003497 0.252E-09
9 -209.5193505153 0.003497 0.377E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 5.623272 GB ] [ VIRT MEM : 15.934612 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6813.562776 s ] [ CPU TIME: 200359.305955 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.353821 GB ] [ VIRT MEM : 14.370636 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6813.672253 s ] [ CPU TIME: 200373.316970 s ] <<<<< ..
* Energy of state 1 -209.5193505153350
* S^2 of state 1 0.3496905860324754E-02
* Saved determinants 1310720
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 4.338577 GB ] [ VIRT MEM : 14.370636 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6823.470878 s ] [ CPU TIME: 200605.539937 s ] <<<<< ..
* Number of generators 1310719
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.099117 GB ] [ VIRT MEM : 14.114269 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6824.287966 s ] [ CPU TIME: 200678.378427 s ] <<<<< ..
* Number of selectors 1310719
* pt2_n_tasks_max 132
* PT2 Energy denominator -209.5193505153350
.. >>>>> [ RES MEM : 4.291885 GB ] [ VIRT MEM : 14.307938 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6824.795862 s ] [ CPU TIME: 200736.438569 s ] <<<<< ..
* Number of generators 1310719
* Number of comb teeth 100
.. >>>>> [ RES MEM : 4.291885 GB ] [ VIRT MEM : 14.307938 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6824.813884 s ] [ CPU TIME: 200736.456471 s ] <<<<< ..
* Number of selectors 1310719
* pt2_n_tasks_max 132
* Number of tasks 1420455
* Number of fragmented tasks 7029
* Number of threads for PT2 128
* Memory (Gb) 25.16028373364359
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -209.569784 0.172E-02 0.345613 0.106E-01 0.007739 0.270E-03 392.0326
4 -209.568764 0.163E-02 0.336734 0.124E-01 0.007629 0.217E-03 457.3950
5 -209.568086 0.143E-02 0.332632 0.104E-01 0.007525 0.200E-03 505.5992
6 -209.568119 0.115E-02 0.332756 0.836E-02 0.007531 0.161E-03 559.1193
7 -209.567937 0.985E-03 0.331010 0.723E-02 0.007514 0.136E-03 585.7902
8 -209.568782 0.123E-02 0.338195 0.985E-02 0.007614 0.155E-03 633.4995
9 -209.568729 0.109E-02 0.337873 0.872E-02 0.007609 0.138E-03 679.4626
10 -209.568540 0.983E-03 0.335959 0.799E-02 0.007598 0.122E-03 689.6463
11 -209.568618 0.884E-03 0.336839 0.719E-02 0.007604 0.110E-03 698.0950
12 -209.568396 0.838E-03 0.335680 0.667E-02 0.007562 0.109E-03 718.8902
13 -209.568214 0.791E-03 0.333962 0.638E-02 0.007540 0.102E-03 729.5056
14 -209.568025 0.757E-03 0.332696 0.607E-02 0.007511 0.981E-04 755.9331
15 -209.568083 0.712E-03 0.332656 0.568E-02 0.007527 0.934E-04 770.3500
16 -209.568056 0.661E-03 0.332446 0.528E-02 0.007524 0.867E-04 774.4933
17 -209.568309 0.658E-03 0.334712 0.540E-02 0.007554 0.839E-04 783.8025
18 -209.568150 0.637E-03 0.333373 0.525E-02 0.007534 0.810E-04 796.1184
19 -209.567962 0.633E-03 0.332208 0.510E-02 0.007504 0.833E-04 818.3376
20 -209.567764 0.633E-03 0.330271 0.522E-02 0.007487 0.808E-04 849.3094
21 -209.567714 0.602E-03 0.329771 0.499E-02 0.007482 0.766E-04 852.1600
22 -209.567747 0.575E-03 0.330346 0.479E-02 0.007481 0.730E-04 862.4614
23 -209.567704 0.550E-03 0.330021 0.458E-02 0.007474 0.700E-04 869.3104
24 -209.567758 0.529E-03 0.330239 0.439E-02 0.007486 0.680E-04 881.9506
25 -209.568024 0.583E-03 0.332055 0.478E-02 0.007528 0.755E-04 889.6228
26 -209.567972 0.562E-03 0.331631 0.461E-02 0.007520 0.729E-04 895.0360
27 -209.567941 0.542E-03 0.331205 0.445E-02 0.007519 0.702E-04 922.4237
28 -209.567920 0.521E-03 0.331179 0.429E-02 0.007513 0.675E-04 939.4120
29 -209.567864 0.507E-03 0.330586 0.420E-02 0.007508 0.651E-04 956.2084
30 -209.567890 0.489E-03 0.330708 0.405E-02 0.007513 0.628E-04 975.3600
31 -209.567727 0.505E-03 0.329448 0.416E-02 0.007490 0.653E-04 982.6969
32 -209.567620 0.501E-03 0.328477 0.415E-02 0.007479 0.642E-04 995.2521
33 -209.567811 0.522E-03 0.329855 0.425E-02 0.007506 0.680E-04 1003.5415
34 -209.567861 0.509E-03 0.330376 0.415E-02 0.007510 0.658E-04 1016.1045
35 -209.567883 0.494E-03 0.330743 0.405E-02 0.007510 0.639E-04 1024.6102
36 -209.567777 0.492E-03 0.329795 0.405E-02 0.007499 0.631E-04 1034.5164
37 -209.567862 0.488E-03 0.330518 0.401E-02 0.007509 0.627E-04 1041.4827
39 -209.567800 0.470E-03 0.329924 0.388E-02 0.007502 0.599E-04 1049.0495
40 -209.567771 0.459E-03 0.329637 0.379E-02 0.007500 0.585E-04 1055.6591
41 -209.567708 0.452E-03 0.329111 0.373E-02 0.007492 0.576E-04 1065.3740
42 -209.567765 0.446E-03 0.329469 0.367E-02 0.007502 0.570E-04 1075.0432
43 -209.567774 0.435E-03 0.329616 0.359E-02 0.007502 0.557E-04 1085.1624
44 -209.567748 0.426E-03 0.329442 0.349E-02 0.007498 0.551E-04 1088.6097
45 -209.567774 0.417E-03 0.329766 0.342E-02 0.007500 0.539E-04 1093.9718
46 -209.567747 0.409E-03 0.329592 0.335E-02 0.007495 0.530E-04 1096.3620
47 -209.567752 0.402E-03 0.329513 0.330E-02 0.007499 0.518E-04 1104.5079
48 -209.567731 0.393E-03 0.329393 0.323E-02 0.007495 0.507E-04 1109.7244
49 -209.567789 0.390E-03 0.329709 0.318E-02 0.007505 0.506E-04 1113.4977
50 -209.567803 0.382E-03 0.329757 0.312E-02 0.007507 0.497E-04 1122.4070
51 -209.567859 0.378E-03 0.330063 0.305E-02 0.007517 0.500E-04 1128.5814
52 -209.567917 0.375E-03 0.330543 0.303E-02 0.007523 0.495E-04 1134.1708
53 -209.567903 0.368E-03 0.330309 0.298E-02 0.007524 0.486E-04 1136.4674
54 -209.567866 0.367E-03 0.330095 0.296E-02 0.007517 0.485E-04 1144.2808
55 -209.567890 0.361E-03 0.330259 0.291E-02 0.007521 0.477E-04 1149.6504
56 -209.567920 0.355E-03 0.330594 0.288E-02 0.007523 0.469E-04 1151.1108
57 -209.567899 0.349E-03 0.330459 0.283E-02 0.007520 0.459E-04 1152.7233
58 -209.567925 0.344E-03 0.330687 0.279E-02 0.007523 0.453E-04 1159.6098
59 -209.567929 0.338E-03 0.330715 0.274E-02 0.007524 0.445E-04 1161.1552
60 -209.567879 0.337E-03 0.330404 0.274E-02 0.007515 0.442E-04 1163.7585
61 -209.567862 0.332E-03 0.330387 0.270E-02 0.007512 0.436E-04 1167.3345
62 -209.567877 0.327E-03 0.330396 0.265E-02 0.007515 0.430E-04 1172.0715
63 -209.567849 0.323E-03 0.330085 0.263E-02 0.007513 0.424E-04 1179.3268
65 -209.567707 0.329E-03 0.328922 0.268E-02 0.007495 0.431E-04 1181.6801
67 -209.567615 0.327E-03 0.328078 0.269E-02 0.007485 0.426E-04 1187.0162
68 -209.567642 0.324E-03 0.328262 0.265E-02 0.007489 0.422E-04 1192.3704
69 -209.567635 0.319E-03 0.328094 0.262E-02 0.007490 0.416E-04 1198.3644
71 -209.567638 0.311E-03 0.328279 0.256E-02 0.007488 0.405E-04 1205.6364
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350 -209.568067 0.144E-03 0.331350 0.116E-02 0.007547 0.192E-04 1893.3237
352 -209.568075 0.143E-03 0.331421 0.115E-02 0.007548 0.191E-04 1896.1954
356 -209.568063 0.142E-03 0.331344 0.114E-02 0.007547 0.189E-04 1898.9398
357 -209.568062 0.141E-03 0.331322 0.114E-02 0.007547 0.189E-04 1901.2320
358 -209.568051 0.141E-03 0.331240 0.114E-02 0.007545 0.189E-04 1902.7911
359 -209.568045 0.141E-03 0.331183 0.114E-02 0.007544 0.189E-04 1905.1861
360 -209.568051 0.141E-03 0.331227 0.114E-02 0.007545 0.188E-04 1906.3054
361 -209.568052 0.141E-03 0.331229 0.113E-02 0.007545 0.188E-04 1909.6498
362 -209.568069 0.141E-03 0.331355 0.114E-02 0.007548 0.189E-04 1910.8292
364 -209.568067 0.141E-03 0.331323 0.113E-02 0.007548 0.188E-04 1913.5293
367 -209.568068 0.140E-03 0.331372 0.112E-02 0.007547 0.187E-04 1916.3185
369 -209.568073 0.139E-03 0.331404 0.112E-02 0.007548 0.186E-04 1917.9226
371 -209.568078 0.139E-03 0.331457 0.112E-02 0.007549 0.186E-04 1921.6738
372 -209.568073 0.138E-03 0.331407 0.111E-02 0.007548 0.185E-04 1923.3261
373 -209.568084 0.138E-03 0.331493 0.112E-02 0.007550 0.185E-04 1924.3447
374 -209.568088 0.138E-03 0.331527 0.111E-02 0.007550 0.185E-04 1926.3024
377 -209.568070 0.138E-03 0.331399 0.111E-02 0.007548 0.184E-04 1928.4361
378 -209.568073 0.137E-03 0.331441 0.111E-02 0.007548 0.184E-04 1930.7579
379 -209.568074 0.137E-03 0.331462 0.110E-02 0.007548 0.183E-04 1932.6436
380 -209.568076 0.137E-03 0.331491 0.110E-02 0.007547 0.183E-04 1935.5717
382 -209.568075 0.136E-03 0.331485 0.110E-02 0.007547 0.182E-04 1937.6034
383 -209.568075 0.136E-03 0.331479 0.109E-02 0.007547 0.181E-04 1940.8857
385 -209.568062 0.135E-03 0.331376 0.109E-02 0.007546 0.181E-04 1942.3279
386 -209.568057 0.135E-03 0.331330 0.109E-02 0.007545 0.181E-04 1944.7027
387 -209.568062 0.135E-03 0.331377 0.109E-02 0.007546 0.180E-04 1947.0616
388 -209.568066 0.135E-03 0.331399 0.108E-02 0.007546 0.180E-04 1948.8669
390 -209.568075 0.134E-03 0.331453 0.108E-02 0.007548 0.180E-04 1951.6091
393 -209.568067 0.134E-03 0.331370 0.108E-02 0.007547 0.179E-04 1954.0328
394 -209.568073 0.133E-03 0.331417 0.107E-02 0.007548 0.178E-04 1956.0629
395 -209.568064 0.133E-03 0.331360 0.107E-02 0.007546 0.178E-04 1957.9277
397 -209.568062 0.133E-03 0.331339 0.107E-02 0.007546 0.177E-04 1959.6081
398 -209.568061 0.130E-03 0.331366 0.105E-02 0.007545 0.173E-04 1961.0654
400 -209.568042 0.130E-03 0.331233 0.105E-02 0.007543 0.174E-04 1962.6843
401 -209.568043 0.130E-03 0.331238 0.105E-02 0.007543 0.173E-04 1965.1437
403 -209.568043 0.129E-03 0.331228 0.104E-02 0.007543 0.172E-04 1967.1554
405 -209.568024 0.129E-03 0.331069 0.104E-02 0.007541 0.172E-04 1969.6561
406 -209.568019 0.129E-03 0.331028 0.104E-02 0.007540 0.172E-04 1970.9366
409 -209.567984 0.130E-03 0.330759 0.105E-02 0.007535 0.173E-04 1973.4987
410 -209.567978 0.130E-03 0.330704 0.105E-02 0.007535 0.173E-04 1974.5094
411 -209.567973 0.129E-03 0.330659 0.104E-02 0.007534 0.172E-04 1976.6995
412 -209.567980 0.129E-03 0.330694 0.104E-02 0.007535 0.172E-04 1977.8688
413 -209.567971 0.129E-03 0.330614 0.104E-02 0.007534 0.172E-04 1978.9390
415 -209.567972 0.129E-03 0.330642 0.104E-02 0.007534 0.171E-04 1981.1922
418 -209.567959 0.128E-03 0.330545 0.103E-02 0.007532 0.171E-04 1984.1480
420 -209.567960 0.127E-03 0.330541 0.103E-02 0.007533 0.170E-04 1985.6875
421 -209.567954 0.127E-03 0.330488 0.103E-02 0.007532 0.169E-04 1987.8159
422 -209.567951 0.127E-03 0.330450 0.103E-02 0.007532 0.169E-04 1990.6033
423 -209.567951 0.127E-03 0.330449 0.102E-02 0.007532 0.169E-04 1991.9989
426 -209.567941 0.126E-03 0.330369 0.102E-02 0.007531 0.168E-04 1994.0414
428 -209.567935 0.126E-03 0.330310 0.102E-02 0.007530 0.167E-04 1996.1499
430 -209.567944 0.126E-03 0.330376 0.101E-02 0.007531 0.167E-04 1999.0386
432 -209.567934 0.125E-03 0.330292 0.101E-02 0.007530 0.167E-04 2001.4232
433 -209.567940 0.125E-03 0.330344 0.101E-02 0.007530 0.167E-04 2002.9424
436 -209.567946 0.124E-03 0.330390 0.100E-02 0.007531 0.166E-04 2004.0146
437 -209.567943 0.124E-03 0.330371 0.100E-02 0.007531 0.166E-04 2005.3172
439 -209.567949 0.124E-03 0.330422 0.999E-03 0.007531 0.165E-04 2007.8460
440 -209.567961 0.124E-03 0.330541 0.100E-02 0.007533 0.165E-04 2009.6403
442 -209.567966 0.124E-03 0.330599 0.100E-02 0.007533 0.165E-04 2012.7526
445 -209.567983 0.124E-03 0.330744 0.100E-02 0.007535 0.164E-04 2014.3402
446 -209.567983 0.123E-03 0.330755 0.998E-03 0.007535 0.164E-04 2016.0490
448 -209.567985 0.123E-03 0.330779 0.994E-03 0.007535 0.163E-04 2018.4188
452 -209.567976 0.122E-03 0.330715 0.986E-03 0.007534 0.162E-04 2021.5302
454 -209.567990 0.120E-03 0.330822 0.973E-03 0.007536 0.159E-04 2023.3395
455 -209.567998 0.120E-03 0.330879 0.972E-03 0.007537 0.159E-04 2026.4541
459 -209.567989 0.119E-03 0.330835 0.965E-03 0.007535 0.158E-04 2028.2455
462 -209.567994 0.118E-03 0.330858 0.961E-03 0.007536 0.157E-04 2031.0153
463 -209.567992 0.118E-03 0.330853 0.959E-03 0.007536 0.157E-04 2032.1033
467 -209.567967 0.118E-03 0.330648 0.957E-03 0.007533 0.157E-04 2034.2017
468 -209.567958 0.118E-03 0.330589 0.957E-03 0.007531 0.157E-04 2035.7190
472 -209.567966 0.117E-03 0.330671 0.951E-03 0.007532 0.156E-04 2037.1078
473 -209.567968 0.117E-03 0.330690 0.950E-03 0.007532 0.155E-04 2039.7716
475 -209.567977 0.117E-03 0.330769 0.948E-03 0.007533 0.155E-04 2041.9930
477 -209.567971 0.116E-03 0.330713 0.945E-03 0.007532 0.154E-04 2043.8443
480 -209.567968 0.116E-03 0.330682 0.940E-03 0.007532 0.153E-04 2045.1159
481 -209.567973 0.115E-03 0.330718 0.939E-03 0.007533 0.153E-04 2047.9332
483 -209.567973 0.115E-03 0.330740 0.935E-03 0.007533 0.153E-04 2049.5209
485 -209.567980 0.115E-03 0.330777 0.935E-03 0.007534 0.152E-04 2051.9999
487 -209.567975 0.115E-03 0.330744 0.932E-03 0.007533 0.152E-04 2054.3314
489 -209.567976 0.114E-03 0.330736 0.929E-03 0.007533 0.151E-04 2057.3744
490 -209.567976 0.114E-03 0.330741 0.927E-03 0.007533 0.151E-04 2058.3853
492 -209.567977 0.113E-03 0.330735 0.919E-03 0.007534 0.150E-04 2060.3880
493 -209.567980 0.113E-03 0.330746 0.918E-03 0.007534 0.150E-04 2061.5957
495 -209.567977 0.112E-03 0.330728 0.914E-03 0.007534 0.149E-04 2063.8357
497 -209.567977 0.112E-03 0.330718 0.911E-03 0.007534 0.149E-04 2066.1987
498 -209.567982 0.112E-03 0.330751 0.909E-03 0.007535 0.148E-04 2067.4929
502 -209.567986 0.112E-03 0.330809 0.909E-03 0.007535 0.148E-04 2069.4639
506 -209.567985 0.111E-03 0.330787 0.905E-03 0.007535 0.148E-04 2071.4241
507 -209.567985 0.111E-03 0.330790 0.903E-03 0.007535 0.147E-04 2072.5647
511 -209.567975 0.111E-03 0.330709 0.898E-03 0.007534 0.147E-04 2074.3300
513 -209.567982 0.110E-03 0.330776 0.895E-03 0.007534 0.146E-04 2076.4121
516 -209.567984 0.110E-03 0.330798 0.892E-03 0.007535 0.146E-04 2077.8860
518 -209.567993 0.109E-03 0.330869 0.890E-03 0.007536 0.145E-04 2079.4340
521 -209.567988 0.109E-03 0.330818 0.887E-03 0.007535 0.145E-04 2082.0058
525 -209.567969 0.109E-03 0.330675 0.883E-03 0.007533 0.144E-04 2084.0447
528 -209.567966 0.108E-03 0.330653 0.879E-03 0.007532 0.144E-04 2087.1398
530 -209.567971 0.108E-03 0.330697 0.880E-03 0.007533 0.144E-04 2088.8546
531 -209.567972 0.108E-03 0.330708 0.878E-03 0.007533 0.144E-04 2090.3447
534 -209.567976 0.108E-03 0.330739 0.876E-03 0.007533 0.143E-04 2092.9693
535 -209.567974 0.108E-03 0.330733 0.874E-03 0.007533 0.143E-04 2094.6937
538 -209.567973 0.106E-03 0.330727 0.860E-03 0.007533 0.141E-04 2095.8845
539 -209.567977 0.106E-03 0.330749 0.859E-03 0.007533 0.141E-04 2097.9426
541 -209.567997 0.107E-03 0.330902 0.862E-03 0.007536 0.142E-04 2100.2099
544 -209.567987 0.106E-03 0.330812 0.860E-03 0.007535 0.142E-04 2102.8603
545 -209.567985 0.106E-03 0.330794 0.858E-03 0.007535 0.141E-04 2104.6858
548 -209.567985 0.106E-03 0.330795 0.854E-03 0.007535 0.141E-04 2107.2231
550 -209.567986 0.105E-03 0.330789 0.851E-03 0.007535 0.140E-04 2109.3397
553 -209.567976 0.105E-03 0.330699 0.849E-03 0.007534 0.140E-04 2111.2259
556 -209.567975 0.105E-03 0.330686 0.845E-03 0.007534 0.139E-04 2113.2581
557 -209.567975 0.104E-03 0.330683 0.843E-03 0.007534 0.139E-04 2115.6005
559 -209.567962 0.104E-03 0.330578 0.844E-03 0.007532 0.139E-04 2118.3715
562 -209.567959 0.104E-03 0.330584 0.843E-03 0.007532 0.139E-04 2120.5862
563 -209.567957 0.104E-03 0.330573 0.841E-03 0.007531 0.139E-04 2122.4395
565 -209.567949 0.104E-03 0.330515 0.840E-03 0.007530 0.139E-04 2125.0122
567 -209.567958 0.104E-03 0.330569 0.838E-03 0.007532 0.139E-04 2126.8316
568 -209.567956 0.104E-03 0.330556 0.837E-03 0.007531 0.139E-04 2128.9098
570 -209.567952 0.104E-03 0.330539 0.836E-03 0.007531 0.138E-04 2131.2214
573 -209.567949 0.103E-03 0.330527 0.832E-03 0.007530 0.138E-04 2133.1703
576 -209.567957 0.103E-03 0.330580 0.830E-03 0.007531 0.138E-04 2135.2336
577 -209.567964 0.103E-03 0.330626 0.830E-03 0.007532 0.138E-04 2136.7226
579 -209.567952 0.103E-03 0.330536 0.830E-03 0.007531 0.138E-04 2138.3269
582 -209.567951 0.103E-03 0.330532 0.826E-03 0.007530 0.137E-04 2140.2822
583 -209.567947 0.102E-03 0.330494 0.825E-03 0.007530 0.137E-04 2142.3118
585 -209.567944 0.102E-03 0.330462 0.820E-03 0.007530 0.136E-04 2144.5316
587 -209.567946 0.101E-03 0.330477 0.818E-03 0.007530 0.136E-04 2146.6809
590 -209.567935 0.101E-03 0.330393 0.815E-03 0.007529 0.135E-04 2148.4445
592 -209.567938 0.101E-03 0.330413 0.814E-03 0.007529 0.135E-04 2149.8277
593 -209.567947 0.101E-03 0.330481 0.816E-03 0.007530 0.135E-04 2151.3348
594 -209.567946 0.101E-03 0.330461 0.815E-03 0.007530 0.135E-04 2153.6202
599 -209.567947 0.101E-03 0.330480 0.811E-03 0.007530 0.135E-04 2155.6204
601 -209.567940 0.100E-03 0.330420 0.809E-03 0.007529 0.134E-04 2157.3288
602 -209.567940 0.100E-03 0.330426 0.808E-03 0.007529 0.134E-04 2165.2318
611 -209.567947 0.991E-04 0.330463 0.798E-03 0.007530 0.133E-04 2167.5305
612 -209.567948 0.989E-04 0.330461 0.797E-03 0.007531 0.132E-04 2170.1489
616 -209.567946 0.985E-04 0.330424 0.794E-03 0.007531 0.132E-04 2172.1009
617 -209.567943 0.984E-04 0.330393 0.793E-03 0.007531 0.132E-04 2173.1013
619 -209.567945 0.982E-04 0.330400 0.791E-03 0.007531 0.132E-04 2175.0500
622 -209.567957 0.981E-04 0.330535 0.791E-03 0.007532 0.131E-04 2177.9353
625 -209.567956 0.977E-04 0.330549 0.788E-03 0.007532 0.131E-04 2180.0106
627 -209.567960 0.974E-04 0.330586 0.786E-03 0.007532 0.130E-04 2182.9238
630 -209.567955 0.971E-04 0.330561 0.784E-03 0.007531 0.130E-04 2185.4924
631 -209.567959 0.971E-04 0.330593 0.783E-03 0.007532 0.130E-04 2187.5191
635 -209.567953 0.967E-04 0.330544 0.780E-03 0.007531 0.130E-04 2188.6565
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
7.529930980012825E-003
-------
.. >>>>> [ RES MEM : 3.547680 GB ] [ VIRT MEM : 13.625301 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9020.643022 s ] [ CPU TIME: 479928.365721 s ] <<<<< ..
* Number of generators 1310719
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.547161 GB ] [ VIRT MEM : 13.625793 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9020.674563 s ] [ CPU TIME: 479928.397136 s ] <<<<< ..
* Number of selectors 1310719
* pt2_n_tasks_max 132
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9347284784503591
Summary at N_det = 1310720
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -209.51935052
# PT2 -0.04859686 0.00009648
# rPT2 -0.04823366 0.00009576
#
# E+PT2 -209.56794737 0.00009648
# E+rPT2 -209.56758418 0.00009576
# ============ =============================
N_det = 1310720
N_states = 1
* State 1
< S^2 > = 3.496905860324754E-003
E = -209.519350515335
Variance = 0.330504272792131 +/- 7.780599824965169E-004
PT norm = 8.677517490626467E-002 +/- 7.445768879277998E-005
PT2 = -4.859685881539628E-002 +/- 9.647738614732044E-005
rPT2 = -4.823366266461849E-002 +/- 9.575634746004816E-005
E+PT2 = -209.567947374150 +/- 9.647738614732044E-005
E+rPT2 = -209.567584178000 +/- 9.575634746004816E-005
-----
Energy components
=================
State 1
---------
Vnn = 161.275575866652
Ven = -810.313167110153
Vee = 230.126088271296
Vecp = 0.000000000000000E+000
T = 209.392152456870
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0558 -209.58722903
-0.0647 -209.58466912
-0.0741 -209.58490625
-0.0850 -209.58533790
-0.0990 -209.58442257
-0.1161 -209.58377016
-0.1388 -209.58313777
=========== ===================
* Number of unique alpha determinants 197301
* Number of unique beta determinants 197288
.. >>>>> [ RES MEM : 4.219227 GB ] [ VIRT MEM : 14.270016 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9907.678956 s ] [ CPU TIME: 481277.457964 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) 4.707638494670391
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -209.5193505153 0.003497 0.161E-02
1 -209.5287462731 0.003125 0.150E-03
2 -209.5289334830 0.003141 0.118E-04
3 -209.5289617697 0.003157 0.154E-05
4 -209.5289672599 0.003157 0.298E-06
5 -209.5289683961 0.003153 0.471E-07
6 -209.5289685748 0.003153 0.841E-08
7 -209.5289686066 0.003153 0.157E-08
8 -209.5289686126 0.003153 0.282E-09
9 -209.5289686136 0.003153 0.470E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 7.224926 GB ] [ VIRT MEM : 17.848125 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18768.704940 s ] [ CPU TIME: 492435.638176 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.685936 GB ] [ VIRT MEM : 14.721649 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18768.918584 s ] [ CPU TIME: 492455.103084 s ] <<<<< ..
* Energy of state 1 -209.5289686136051
* S^2 of state 1 0.3153270993257145E-02
* Saved determinants 2621440
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 4.672043 GB ] [ VIRT MEM : 14.721649 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18785.107734 s ] [ CPU TIME: 492632.413396 s ] <<<<< ..
* Number of generators 2621431
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.191860 GB ] [ VIRT MEM : 14.214725 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18786.746305 s ] [ CPU TIME: 492743.225073 s ] <<<<< ..
* Number of selectors 2621431
* pt2_n_tasks_max 263
* PT2 Energy denominator -209.5289686136051
.. >>>>> [ RES MEM : 4.582882 GB ] [ VIRT MEM : 14.606339 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18787.783881 s ] [ CPU TIME: 492837.906799 s ] <<<<< ..
* Number of generators 2621431
* Number of comb teeth 100
.. >>>>> [ RES MEM : 4.582882 GB ] [ VIRT MEM : 14.606339 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18787.822715 s ] [ CPU TIME: 492837.945506 s ] <<<<< ..
* Number of selectors 2621431
* pt2_n_tasks_max 263
* Number of tasks 2817097
* Number of fragmented tasks 7561
* Number of threads for PT2 128
* Memory (Gb) 36.95198192957789
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -209.570790 0.128E-02 0.291411 0.746E-02 0.006325 0.220E-03 1961.1104
4 -209.570691 0.869E-03 0.290853 0.512E-02 0.006301 0.150E-03 2314.4832
5 -209.571873 0.142E-02 0.300356 0.108E-01 0.006445 0.192E-03 2607.9402
6 -209.572629 0.139E-02 0.309362 0.129E-01 0.006500 0.165E-03 2888.7320
7 -209.572127 0.128E-02 0.305021 0.117E-01 0.006440 0.151E-03 3049.4456
8 -209.571491 0.128E-02 0.299472 0.116E-01 0.006362 0.154E-03 3296.7483
9 -209.571470 0.113E-02 0.298350 0.102E-01 0.006373 0.135E-03 3533.3951
10 -209.570921 0.115E-02 0.293616 0.104E-01 0.006309 0.138E-03 3586.0519
11 -209.571032 0.105E-02 0.295046 0.951E-02 0.006316 0.125E-03 3625.3013
12 -209.571176 0.971E-03 0.296587 0.882E-02 0.006329 0.115E-03 3754.7541
13 -209.571278 0.898E-03 0.296810 0.811E-02 0.006351 0.108E-03 3801.2735
14 -209.570911 0.914E-03 0.294139 0.801E-02 0.006301 0.112E-03 3923.7444
15 -209.570575 0.915E-03 0.291178 0.801E-02 0.006263 0.112E-03 4014.3672
16 -209.570676 0.865E-03 0.292204 0.759E-02 0.006272 0.105E-03 4031.3476
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710 -209.570613 0.102E-03 0.291035 0.834E-03 0.006266 0.135E-04 11374.1716
711 -209.570611 0.102E-03 0.291021 0.833E-03 0.006266 0.134E-04 11379.9396
713 -209.570615 0.102E-03 0.291044 0.831E-03 0.006267 0.134E-04 11385.5437
714 -209.570618 0.102E-03 0.291066 0.830E-03 0.006267 0.134E-04 11388.2008
715 -209.570618 0.102E-03 0.291069 0.829E-03 0.006267 0.134E-04 11393.7392
717 -209.570615 0.102E-03 0.291047 0.828E-03 0.006266 0.134E-04 11396.7306
718 -209.570612 0.101E-03 0.291020 0.827E-03 0.006266 0.134E-04 11404.4062
719 -209.570616 0.101E-03 0.291063 0.827E-03 0.006267 0.133E-04 11411.2522
720 -209.570617 0.101E-03 0.291083 0.826E-03 0.006267 0.133E-04 11414.4771
721 -209.570614 0.101E-03 0.291046 0.826E-03 0.006266 0.133E-04 11415.5553
722 -209.570612 0.101E-03 0.291044 0.825E-03 0.006266 0.133E-04 11422.4216
724 -209.570612 0.101E-03 0.291048 0.822E-03 0.006266 0.133E-04 11423.6645
725 -209.570617 0.101E-03 0.291091 0.822E-03 0.006266 0.133E-04 11426.0468
726 -209.570616 0.101E-03 0.291084 0.821E-03 0.006266 0.132E-04 11430.8234
727 -209.570617 0.101E-03 0.291081 0.820E-03 0.006266 0.132E-04 11436.1266
730 -209.570626 0.100E-03 0.291157 0.818E-03 0.006268 0.132E-04 11437.3841
731 -209.570627 0.100E-03 0.291163 0.817E-03 0.006268 0.132E-04 11440.6538
733 -209.570624 0.100E-03 0.291146 0.816E-03 0.006267 0.132E-04 11441.9674
734 -209.570620 0.999E-04 0.291125 0.815E-03 0.006267 0.132E-04 11449.9525
735 -209.570622 0.998E-04 0.291130 0.814E-03 0.006267 0.131E-04 11453.2111
736 -209.570622 0.996E-04 0.291142 0.813E-03 0.006267 0.131E-04 11454.3748
737 -209.570621 0.995E-04 0.291134 0.812E-03 0.006267 0.131E-04 11456.4287
738 -209.570619 0.994E-04 0.291115 0.811E-03 0.006266 0.131E-04 11460.3679
739 -209.570620 0.993E-04 0.291119 0.810E-03 0.006267 0.131E-04 11463.9332
740 -209.570623 0.992E-04 0.291138 0.809E-03 0.006267 0.131E-04 11466.1484
741 -209.570622 0.991E-04 0.291132 0.808E-03 0.006267 0.130E-04 11472.3675
742 -209.570621 0.989E-04 0.291115 0.807E-03 0.006267 0.130E-04 11477.0476
744 -209.570614 0.988E-04 0.291044 0.806E-03 0.006266 0.130E-04 11479.6139
745 -209.570612 0.987E-04 0.291027 0.805E-03 0.006266 0.130E-04 11482.5263
746 -209.570607 0.987E-04 0.290983 0.806E-03 0.006266 0.130E-04 11492.3237
747 -209.570605 0.986E-04 0.290973 0.805E-03 0.006265 0.130E-04 11497.1898
748 -209.570608 0.985E-04 0.290978 0.804E-03 0.006266 0.130E-04 11501.9845
749 -209.570609 0.984E-04 0.290981 0.802E-03 0.006266 0.130E-04 11506.4414
752 -209.570612 0.981E-04 0.291022 0.801E-03 0.006266 0.129E-04 11509.8364
754 -209.570608 0.980E-04 0.290994 0.800E-03 0.006266 0.129E-04 11512.7782
755 -209.570611 0.979E-04 0.291011 0.800E-03 0.006266 0.129E-04 11514.4024
756 -209.570616 0.979E-04 0.291057 0.800E-03 0.006267 0.129E-04 11520.6736
759 -209.570623 0.978E-04 0.291107 0.798E-03 0.006268 0.129E-04 11524.6110
760 -209.570624 0.976E-04 0.291112 0.797E-03 0.006268 0.129E-04 11528.0638
761 -209.570622 0.975E-04 0.291100 0.796E-03 0.006268 0.128E-04 11535.5093
764 -209.570621 0.972E-04 0.291080 0.793E-03 0.006268 0.128E-04 11540.4964
765 -209.570624 0.972E-04 0.291108 0.793E-03 0.006268 0.128E-04 11542.7096
766 -209.570626 0.970E-04 0.291122 0.792E-03 0.006268 0.128E-04 11548.9424
768 -209.570623 0.968E-04 0.291106 0.790E-03 0.006268 0.128E-04 11553.0033
769 -209.570622 0.967E-04 0.291103 0.789E-03 0.006267 0.127E-04 11556.6276
770 -209.570620 0.951E-04 0.291110 0.779E-03 0.006267 0.125E-04 11565.0938
774 -209.570612 0.947E-04 0.291050 0.775E-03 0.006266 0.124E-04 11570.6082
775 -209.570607 0.947E-04 0.291009 0.776E-03 0.006265 0.124E-04 11580.4588
779 -209.570607 0.944E-04 0.290979 0.773E-03 0.006265 0.124E-04 11583.6123
780 -209.570606 0.943E-04 0.290972 0.772E-03 0.006266 0.124E-04 11586.7435
781 -209.570606 0.942E-04 0.290966 0.771E-03 0.006266 0.124E-04 11594.0881
784 -209.570598 0.941E-04 0.290900 0.771E-03 0.006265 0.123E-04 11595.7043
785 -209.570602 0.941E-04 0.290931 0.771E-03 0.006265 0.123E-04 11598.8123
786 -209.570601 0.940E-04 0.290918 0.770E-03 0.006265 0.123E-04 11602.4048
787 -209.570604 0.939E-04 0.290956 0.770E-03 0.006265 0.123E-04 11608.3842
789 -209.570606 0.937E-04 0.290965 0.768E-03 0.006266 0.123E-04 11609.8417
790 -209.570606 0.936E-04 0.290973 0.767E-03 0.006265 0.123E-04 11612.2067
791 -209.570605 0.935E-04 0.290968 0.766E-03 0.006265 0.123E-04 11614.0518
792 -209.570599 0.936E-04 0.290916 0.767E-03 0.006264 0.123E-04 11615.4002
793 -209.570600 0.935E-04 0.290935 0.766E-03 0.006264 0.123E-04 11623.2319
795 -209.570596 0.933E-04 0.290898 0.765E-03 0.006264 0.122E-04 11625.0167
796 -209.570595 0.932E-04 0.290889 0.764E-03 0.006264 0.122E-04 11628.4676
797 -209.570595 0.930E-04 0.290891 0.763E-03 0.006264 0.122E-04 11631.9073
798 -209.570595 0.929E-04 0.290888 0.762E-03 0.006264 0.122E-04 11636.1732
799 -209.570594 0.928E-04 0.290874 0.761E-03 0.006264 0.122E-04 11640.0784
800 -209.570595 0.927E-04 0.290880 0.760E-03 0.006264 0.122E-04 11645.1343
801 -209.570595 0.926E-04 0.290875 0.759E-03 0.006264 0.121E-04 11650.9746
804 -209.570602 0.926E-04 0.290935 0.760E-03 0.006265 0.121E-04 11655.4004
805 -209.570600 0.925E-04 0.290922 0.759E-03 0.006265 0.121E-04 11659.1215
806 -209.570595 0.926E-04 0.290879 0.760E-03 0.006264 0.121E-04 11665.9002
808 -209.570588 0.925E-04 0.290822 0.759E-03 0.006263 0.121E-04 11669.2395
809 -209.570587 0.924E-04 0.290813 0.758E-03 0.006263 0.121E-04 11671.5183
810 -209.570590 0.924E-04 0.290841 0.758E-03 0.006264 0.121E-04 11674.7799
811 -209.570594 0.923E-04 0.290872 0.758E-03 0.006264 0.121E-04 11681.0732
815 -209.570597 0.922E-04 0.290898 0.756E-03 0.006264 0.121E-04 11682.5922
816 -209.570596 0.921E-04 0.290884 0.756E-03 0.006264 0.121E-04 11684.8008
817 -209.570589 0.922E-04 0.290833 0.756E-03 0.006263 0.121E-04 11694.5811
820 -209.570584 0.920E-04 0.290793 0.755E-03 0.006263 0.120E-04 11696.5169
821 -209.570579 0.921E-04 0.290749 0.756E-03 0.006262 0.121E-04 11701.9389
822 -209.570582 0.920E-04 0.290767 0.755E-03 0.006262 0.120E-04 11708.3022
825 -209.570590 0.921E-04 0.290838 0.756E-03 0.006263 0.120E-04 11709.9270
826 -209.570596 0.922E-04 0.290883 0.757E-03 0.006264 0.121E-04 11713.6320
827 -209.570598 0.921E-04 0.290906 0.756E-03 0.006265 0.120E-04 11715.2170
828 -209.570597 0.920E-04 0.290903 0.755E-03 0.006264 0.120E-04 11725.1121
831 -209.570597 0.917E-04 0.290905 0.753E-03 0.006264 0.120E-04 11729.2914
832 -209.570599 0.916E-04 0.290923 0.753E-03 0.006264 0.120E-04 11733.4576
833 -209.570604 0.917E-04 0.290956 0.752E-03 0.006265 0.120E-04 11739.5989
835 -209.570603 0.914E-04 0.290950 0.751E-03 0.006265 0.120E-04 11746.4598
836 -209.570603 0.913E-04 0.290945 0.750E-03 0.006265 0.119E-04 11754.0436
840 -209.570605 0.909E-04 0.290968 0.746E-03 0.006265 0.119E-04 11756.3477
841 -209.570609 0.909E-04 0.290997 0.746E-03 0.006266 0.119E-04 11759.2710
842 -209.570613 0.909E-04 0.291033 0.746E-03 0.006266 0.119E-04 11761.8225
843 -209.570612 0.908E-04 0.291016 0.745E-03 0.006266 0.119E-04 11768.7347
846 -209.570608 0.905E-04 0.290986 0.743E-03 0.006266 0.118E-04 11772.8759
847 -209.570607 0.904E-04 0.290978 0.742E-03 0.006266 0.118E-04 11774.7295
849 -209.570606 0.905E-04 0.290952 0.743E-03 0.006266 0.118E-04 11783.6089
851 -209.570604 0.903E-04 0.290937 0.742E-03 0.006265 0.118E-04 11787.1699
852 -209.570624 0.884E-04 0.291108 0.730E-03 0.006268 0.115E-04 11790.3007
854 -209.570627 0.884E-04 0.291128 0.729E-03 0.006268 0.115E-04 11796.7985
857 -209.570633 0.883E-04 0.291190 0.729E-03 0.006269 0.115E-04 11799.2990
858 -209.570633 0.882E-04 0.291201 0.728E-03 0.006269 0.115E-04 11801.6413
859 -209.570632 0.881E-04 0.291192 0.727E-03 0.006269 0.115E-04 11804.6769
860 -209.570636 0.881E-04 0.291227 0.727E-03 0.006269 0.114E-04 11807.2167
861 -209.570634 0.880E-04 0.291219 0.727E-03 0.006269 0.114E-04 11811.1129
864 -209.570634 0.877E-04 0.291200 0.725E-03 0.006269 0.114E-04 11813.6650
866 -209.570633 0.875E-04 0.291197 0.723E-03 0.006269 0.114E-04 11825.7071
870 -209.570633 0.872E-04 0.291192 0.720E-03 0.006269 0.113E-04 11830.4903
872 -209.570643 0.872E-04 0.291264 0.721E-03 0.006270 0.113E-04 11842.1766
876 -209.570644 0.872E-04 0.291261 0.719E-03 0.006271 0.113E-04 11844.0963
877 -209.570640 0.872E-04 0.291229 0.719E-03 0.006270 0.113E-04 11846.1982
878 -209.570640 0.871E-04 0.291232 0.718E-03 0.006270 0.113E-04 11848.2164
879 -209.570640 0.870E-04 0.291227 0.717E-03 0.006270 0.113E-04 11858.8506
883 -209.570640 0.867E-04 0.291235 0.716E-03 0.006270 0.113E-04 11864.0276
884 -209.570645 0.868E-04 0.291266 0.716E-03 0.006271 0.113E-04 11867.0756
885 -209.570645 0.867E-04 0.291269 0.715E-03 0.006271 0.113E-04 11873.4173
887 -209.570644 0.866E-04 0.291269 0.714E-03 0.006271 0.113E-04 11877.9609
888 -209.570647 0.865E-04 0.291288 0.714E-03 0.006271 0.113E-04 11880.9826
889 -209.570643 0.865E-04 0.291253 0.714E-03 0.006271 0.113E-04 11887.6938
891 -209.570645 0.864E-04 0.291259 0.712E-03 0.006271 0.112E-04 11892.6625
892 -209.570651 0.865E-04 0.291311 0.713E-03 0.006272 0.113E-04 11896.0261
893 -209.570648 0.865E-04 0.291278 0.713E-03 0.006271 0.113E-04 11905.0330
896 -209.570640 0.864E-04 0.291222 0.712E-03 0.006270 0.113E-04 11909.9757
898 -209.570646 0.864E-04 0.291270 0.712E-03 0.006271 0.113E-04 11914.7858
899 -209.570650 0.864E-04 0.291307 0.712E-03 0.006271 0.113E-04 11919.0098
901 -209.570648 0.863E-04 0.291294 0.711E-03 0.006271 0.112E-04 11924.2583
902 -209.570655 0.865E-04 0.291355 0.713E-03 0.006272 0.113E-04 11932.6435
904 -209.570658 0.864E-04 0.291381 0.712E-03 0.006272 0.112E-04 11936.7921
905 -209.570657 0.863E-04 0.291377 0.711E-03 0.006272 0.112E-04 11939.7940
906 -209.570657 0.862E-04 0.291375 0.711E-03 0.006272 0.112E-04 11946.8286
909 -209.570655 0.861E-04 0.291368 0.709E-03 0.006272 0.112E-04 11949.1113
910 -209.570655 0.860E-04 0.291366 0.709E-03 0.006272 0.112E-04 11951.0312
911 -209.570655 0.859E-04 0.291361 0.708E-03 0.006272 0.112E-04 11953.6743
912 -209.570652 0.858E-04 0.291339 0.707E-03 0.006272 0.112E-04 11959.9272
915 -209.570651 0.857E-04 0.291330 0.707E-03 0.006271 0.112E-04 11961.1448
916 -209.570645 0.858E-04 0.291287 0.707E-03 0.006271 0.112E-04 11963.7129
917 -209.570643 0.857E-04 0.291268 0.707E-03 0.006270 0.112E-04 11967.0208
918 -209.570641 0.856E-04 0.291260 0.706E-03 0.006270 0.111E-04 11974.3654
920 -209.570639 0.856E-04 0.291237 0.706E-03 0.006270 0.111E-04 11977.3574
921 -209.570635 0.856E-04 0.291206 0.706E-03 0.006269 0.111E-04 11979.9531
923 -209.570634 0.854E-04 0.291204 0.704E-03 0.006269 0.111E-04 11989.5350
926 -209.570638 0.852E-04 0.291241 0.703E-03 0.006269 0.111E-04 11992.3961
927 -209.570638 0.851E-04 0.291245 0.702E-03 0.006269 0.111E-04 11996.1237
929 -209.570633 0.850E-04 0.291211 0.701E-03 0.006269 0.111E-04 12004.3382
931 -209.570643 0.827E-04 0.291290 0.684E-03 0.006270 0.107E-04 12005.4168
932 -209.570644 0.827E-04 0.291307 0.683E-03 0.006270 0.107E-04 12010.2102
933 -209.570648 0.826E-04 0.291333 0.683E-03 0.006271 0.107E-04 12012.3220
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
6.270799123993917E-003
-------
.. >>>>> [ RES MEM : 5.057072 GB ] [ VIRT MEM : 15.190754 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30813.144782 s ] [ CPU TIME: 2023158.140146 s ] <<<<< ..
* Number of generators 2621431
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.056900 GB ] [ VIRT MEM : 15.191246 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30813.210918 s ] [ CPU TIME: 2023158.205347 s ] <<<<< ..
* Number of selectors 2621431
* pt2_n_tasks_max 263
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9441595440335345
Summary at N_det = 2621440
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -209.52896861
# PT2 -0.04168080 0.00008256
# rPT2 -0.04142105 0.00008205
#
# E+PT2 -209.57064941 0.00008256
# E+rPT2 -209.57038967 0.00008205
# ============ =============================
N_det = 2621440
N_states = 1
* State 1
< S^2 > = 3.153270993257145E-003
E = -209.528968613605
Variance = 0.291347467346365 +/- 6.826093451980092E-004
PT norm = 7.918837745524224E-002 +/- 6.772796833886547E-005
PT2 = -4.168079583703705E-002 +/- 8.256484039096881E-005
rPT2 = -4.142105273582633E-002 +/- 8.205031932045071E-005
E+PT2 = -209.570649409442 +/- 8.256484039096881E-005
E+rPT2 = -209.570389666341 +/- 8.205031932045071E-005
-----
Energy components
=================
State 1
---------
Vnn = 161.275575866652
Ven = -810.313913708221
Vee = 230.100580045227
Vecp = 0.000000000000000E+000
T = 209.408789182737
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0482 -209.58744719
-0.0558 -209.58734164
-0.0647 -209.58578238
-0.0741 -209.58558623
-0.0850 -209.58570503
-0.0990 -209.58493035
-0.1161 -209.58430231
=========== ===================
* Number of unique alpha determinants 333854
* Number of unique beta determinants 333926
.. >>>>> [ RES MEM : 5.886753 GB ] [ VIRT MEM : 16.067715 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33550.427012 s ] [ CPU TIME: 2026636.513483 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) 9.096649106591940
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -209.5289686136 0.003153 0.140E-02
1 -209.5374510972 0.002760 0.141E-03
2 -209.5376247590 0.002781 0.124E-04
3 -209.5376522057 0.002791 0.147E-05
4 -209.5376575307 0.002790 0.315E-06
5 -209.5376588129 0.002786 0.533E-07
6 -209.5376590271 0.002784 0.102E-07
7 -209.5376590659 0.002784 0.203E-08
8 -209.5376590738 0.002784 0.416E-09
9 -209.5376590754 0.002784 0.837E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 10.842754 GB ] [ VIRT MEM : 22.105709 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 60757.136028 s ] [ CPU TIME: 2057318.031817 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.608429 GB ] [ VIRT MEM : 15.697491 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 60757.651421 s ] [ CPU TIME: 2057333.711110 s ] <<<<< ..
* Energy of state 1 -209.5376590753798
* S^2 of state 1 0.2783640072271429E-02
* Saved determinants 5242880
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 5.610413 GB ] [ VIRT MEM : 15.713604 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 60790.563751 s ] [ CPU TIME: 2057656.577640 s ] <<<<< ..
* Number of generators 5242858
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.756596 GB ] [ VIRT MEM : 15.916664 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 60793.251668 s ] [ CPU TIME: 2057790.499621 s ] <<<<< ..
* Number of selectors 5242858
* pt2_n_tasks_max 525
* PT2 Energy denominator -209.5376590753798
.. >>>>> [ RES MEM : 6.546654 GB ] [ VIRT MEM : 16.710938 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 60795.643707 s ] [ CPU TIME: 2057993.605355 s ] <<<<< ..
* Number of generators 5242858
* Number of comb teeth 100
.. >>>>> [ RES MEM : 6.624542 GB ] [ VIRT MEM : 16.789070 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 60795.718867 s ] [ CPU TIME: 2057993.680390 s ] <<<<< ..
* Number of selectors 5242858
* pt2_n_tasks_max 525
* Number of tasks 5583915
* Number of fragmented tasks 8097
* Number of threads for PT2 128
* Memory (Gb) 37.25519654028118
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -209.572067 0.414E-02 0.248577 0.371E-01 0.005023 0.478E-03 4373.6949
4 -209.572164 0.278E-02 0.251735 0.251E-01 0.004997 0.322E-03 5157.5387
5 -209.571389 0.225E-02 0.245174 0.202E-01 0.004900 0.264E-03 5828.5918
6 -209.570742 0.194E-02 0.238293 0.178E-01 0.004842 0.221E-03 6532.2673
7 -209.570899 0.163E-02 0.239447 0.149E-01 0.004857 0.186E-03 6881.5928
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1144 -209.572958 0.780E-04 0.253460 0.657E-03 0.005163 0.994E-05 29865.3148
1145 -209.572960 0.779E-04 0.253470 0.657E-03 0.005163 0.993E-05 29869.1147
1146 -209.572961 0.779E-04 0.253487 0.657E-03 0.005163 0.993E-05 29880.6550
1148 -209.572962 0.778E-04 0.253498 0.656E-03 0.005163 0.991E-05 29884.1533
1149 -209.572961 0.777E-04 0.253485 0.655E-03 0.005163 0.991E-05 29890.3619
1150 -209.572963 0.777E-04 0.253504 0.655E-03 0.005163 0.991E-05 29892.5598
1151 -209.572969 0.778E-04 0.253554 0.656E-03 0.005164 0.992E-05 29910.4629
1154 -209.572970 0.778E-04 0.253562 0.656E-03 0.005164 0.991E-05 29912.4545
1155 -209.572971 0.777E-04 0.253568 0.655E-03 0.005164 0.990E-05 29921.7638
1157 -209.572966 0.777E-04 0.253523 0.655E-03 0.005164 0.990E-05 29926.2230
1158 -209.572962 0.778E-04 0.253490 0.655E-03 0.005163 0.991E-05 29936.3729
1159 -209.572959 0.777E-04 0.253467 0.655E-03 0.005163 0.991E-05 29938.8606
1161 -209.572956 0.776E-04 0.253441 0.654E-03 0.005162 0.990E-05 29943.3142
1162 -209.572955 0.776E-04 0.253432 0.654E-03 0.005162 0.989E-05 29948.7650
1163 -209.572954 0.775E-04 0.253426 0.653E-03 0.005162 0.988E-05 29962.9268
1166 -209.572961 0.776E-04 0.253473 0.653E-03 0.005163 0.990E-05 29968.2290
1167 -209.572960 0.776E-04 0.253474 0.653E-03 0.005163 0.990E-05 29974.4137
1168 -209.572962 0.775E-04 0.253484 0.652E-03 0.005163 0.989E-05 29979.1080
1169 -209.572960 0.775E-04 0.253475 0.652E-03 0.005163 0.988E-05 29987.8217
1171 -209.572966 0.775E-04 0.253526 0.652E-03 0.005164 0.988E-05 29992.4822
1172 -209.572966 0.774E-04 0.253524 0.652E-03 0.005164 0.987E-05 29996.2844
1173 -209.572966 0.773E-04 0.253526 0.651E-03 0.005164 0.987E-05 29999.3322
1174 -209.572968 0.773E-04 0.253536 0.651E-03 0.005164 0.986E-05 30002.9092
1175 -209.572966 0.772E-04 0.253523 0.650E-03 0.005164 0.985E-05 30014.0010
1176 -209.572968 0.772E-04 0.253540 0.650E-03 0.005164 0.985E-05 30015.5779
1178 -209.572969 0.771E-04 0.253558 0.649E-03 0.005164 0.983E-05 30022.6398
1179 -209.572968 0.770E-04 0.253551 0.649E-03 0.005164 0.982E-05 30032.1995
1180 -209.572967 0.770E-04 0.253534 0.648E-03 0.005164 0.982E-05 30043.2254
1184 -209.572962 0.769E-04 0.253497 0.648E-03 0.005163 0.980E-05 30049.0894
1185 -209.572962 0.769E-04 0.253499 0.648E-03 0.005163 0.980E-05 30055.4503
1186 -209.572965 0.768E-04 0.253516 0.648E-03 0.005164 0.979E-05 30058.2006
1187 -209.572967 0.768E-04 0.253538 0.647E-03 0.005164 0.979E-05 30071.7991
1189 -209.572968 0.767E-04 0.253545 0.646E-03 0.005164 0.977E-05 30073.5341
1190 -209.572968 0.766E-04 0.253549 0.646E-03 0.005164 0.976E-05 30079.9006
1191 -209.572965 0.766E-04 0.253520 0.646E-03 0.005163 0.977E-05 30083.0292
1192 -209.572967 0.766E-04 0.253536 0.646E-03 0.005164 0.976E-05 30096.3396
1194 -209.572965 0.765E-04 0.253522 0.645E-03 0.005164 0.974E-05 30099.2647
1195 -209.572964 0.764E-04 0.253517 0.644E-03 0.005163 0.974E-05 30102.6845
1196 -209.572962 0.764E-04 0.253498 0.644E-03 0.005163 0.973E-05 30111.7268
1198 -209.572956 0.764E-04 0.253446 0.644E-03 0.005162 0.973E-05 30123.1571
1200 -209.572957 0.763E-04 0.253457 0.643E-03 0.005163 0.972E-05 30129.8919
1201 -209.572957 0.762E-04 0.253453 0.642E-03 0.005162 0.971E-05 30132.3426
1202 -209.572957 0.761E-04 0.253456 0.642E-03 0.005162 0.971E-05 30134.9776
1203 -209.572960 0.761E-04 0.253471 0.641E-03 0.005163 0.970E-05 30149.6286
1206 -209.572967 0.761E-04 0.253534 0.641E-03 0.005164 0.969E-05 30155.4977
1207 -209.572966 0.760E-04 0.253535 0.641E-03 0.005164 0.969E-05 30160.5956
1208 -209.572964 0.760E-04 0.253511 0.641E-03 0.005163 0.968E-05 30164.1682
1209 -209.572963 0.760E-04 0.253509 0.640E-03 0.005163 0.968E-05 30175.3992
1211 -209.572965 0.759E-04 0.253525 0.640E-03 0.005163 0.967E-05 30177.6280
1212 -209.572965 0.758E-04 0.253528 0.639E-03 0.005163 0.966E-05 30180.1423
1213 -209.572964 0.757E-04 0.253525 0.638E-03 0.005163 0.965E-05 30184.6230
1214 -209.572966 0.757E-04 0.253533 0.638E-03 0.005164 0.965E-05 30188.4818
1215 -209.572963 0.757E-04 0.253506 0.638E-03 0.005163 0.965E-05 30204.0537
1218 -209.572958 0.756E-04 0.253471 0.637E-03 0.005162 0.964E-05 30207.6929
1219 -209.572955 0.756E-04 0.253449 0.637E-03 0.005162 0.963E-05 30212.0656
1220 -209.572956 0.755E-04 0.253456 0.637E-03 0.005162 0.963E-05 30215.8671
1221 -209.572953 0.755E-04 0.253433 0.636E-03 0.005162 0.963E-05 30217.6514
1222 -209.572956 0.755E-04 0.253460 0.636E-03 0.005162 0.962E-05 30231.0687
1225 -209.572948 0.755E-04 0.253403 0.636E-03 0.005161 0.962E-05 30237.0283
1226 -209.572950 0.754E-04 0.253420 0.636E-03 0.005161 0.962E-05 30241.3713
1227 -209.572948 0.754E-04 0.253404 0.635E-03 0.005161 0.962E-05 30245.6397
1228 -209.572941 0.739E-04 0.253357 0.626E-03 0.005160 0.938E-05 30256.3905
1232 -209.572936 0.738E-04 0.253313 0.625E-03 0.005159 0.937E-05 30260.5690
1233 -209.572936 0.738E-04 0.253311 0.625E-03 0.005159 0.936E-05 30262.6621
1234 -209.572937 0.737E-04 0.253317 0.624E-03 0.005159 0.936E-05 30266.8957
1237 -209.572936 0.736E-04 0.253321 0.623E-03 0.005159 0.934E-05 30268.6941
1238 -209.572936 0.735E-04 0.253323 0.623E-03 0.005159 0.934E-05 30280.7399
1242 -209.572944 0.735E-04 0.253381 0.622E-03 0.005160 0.933E-05 30282.7612
1243 -209.572944 0.734E-04 0.253381 0.621E-03 0.005160 0.932E-05 30285.2901
1244 -209.572945 0.734E-04 0.253386 0.621E-03 0.005161 0.931E-05 30287.5509
1245 -209.572945 0.733E-04 0.253394 0.620E-03 0.005160 0.931E-05 30291.8231
1247 -209.572946 0.732E-04 0.253397 0.620E-03 0.005161 0.930E-05 30296.1754
1248 -209.572948 0.732E-04 0.253415 0.619E-03 0.005161 0.929E-05 30304.9835
1253 -209.572951 0.731E-04 0.253449 0.619E-03 0.005161 0.928E-05 30308.1648
1254 -209.572950 0.731E-04 0.253439 0.618E-03 0.005161 0.928E-05 30311.9500
1255 -209.572951 0.730E-04 0.253451 0.618E-03 0.005161 0.927E-05 30314.9278
1257 -209.572953 0.729E-04 0.253464 0.617E-03 0.005161 0.926E-05 30316.8499
1258 -209.572952 0.729E-04 0.253460 0.617E-03 0.005161 0.926E-05 30320.8540
1259 -209.572949 0.729E-04 0.253429 0.617E-03 0.005161 0.926E-05 30329.8039
1263 -209.572947 0.728E-04 0.253414 0.616E-03 0.005160 0.925E-05 30331.1195
1264 -209.572946 0.728E-04 0.253408 0.615E-03 0.005161 0.924E-05 30332.6871
1265 -209.572946 0.727E-04 0.253406 0.615E-03 0.005160 0.924E-05 30333.8352
1266 -209.572942 0.728E-04 0.253372 0.615E-03 0.005160 0.924E-05 30337.2016
1267 -209.572943 0.727E-04 0.253383 0.615E-03 0.005160 0.924E-05 30338.7399
1268 -209.572941 0.727E-04 0.253370 0.615E-03 0.005160 0.924E-05 30340.0102
1270 -209.572938 0.726E-04 0.253343 0.614E-03 0.005159 0.923E-05 30343.8293
1271 -209.572937 0.726E-04 0.253336 0.614E-03 0.005159 0.922E-05 30353.2227
1274 -209.572936 0.724E-04 0.253332 0.613E-03 0.005159 0.920E-05 30355.5161
1276 -209.572936 0.723E-04 0.253330 0.612E-03 0.005159 0.919E-05 30360.3861
1277 -209.572937 0.723E-04 0.253345 0.611E-03 0.005159 0.918E-05 30364.0028
1279 -209.572943 0.723E-04 0.253382 0.611E-03 0.005160 0.919E-05 30368.7223
1281 -209.572942 0.722E-04 0.253377 0.610E-03 0.005160 0.917E-05 30383.3397
1288 -209.572943 0.718E-04 0.253402 0.608E-03 0.005160 0.913E-05 30385.2373
1289 -209.572940 0.718E-04 0.253376 0.608E-03 0.005160 0.913E-05 30387.6209
1290 -209.572942 0.718E-04 0.253391 0.607E-03 0.005160 0.913E-05 30388.6568
1291 -209.572941 0.718E-04 0.253378 0.607E-03 0.005160 0.912E-05 30391.0944
1293 -209.572941 0.717E-04 0.253374 0.606E-03 0.005160 0.911E-05 30394.9628
1294 -209.572940 0.716E-04 0.253375 0.606E-03 0.005160 0.910E-05 30397.0984
1295 -209.572944 0.716E-04 0.253410 0.606E-03 0.005160 0.910E-05 30407.5276
1298 -209.572949 0.716E-04 0.253462 0.606E-03 0.005160 0.909E-05 30408.9147
1299 -209.572950 0.715E-04 0.253466 0.606E-03 0.005161 0.908E-05 30409.9230
1300 -209.572949 0.715E-04 0.253462 0.605E-03 0.005161 0.908E-05 30415.5307
1301 -209.572948 0.714E-04 0.253446 0.605E-03 0.005160 0.907E-05 30417.9210
1302 -209.572949 0.714E-04 0.253452 0.604E-03 0.005161 0.907E-05 30421.9846
1305 -209.572951 0.713E-04 0.253480 0.603E-03 0.005161 0.905E-05 30433.2443
1312 -209.572958 0.712E-04 0.253528 0.603E-03 0.005162 0.904E-05 30435.9440
1313 -209.572957 0.711E-04 0.253517 0.603E-03 0.005162 0.903E-05 30439.5388
1314 -209.572958 0.711E-04 0.253530 0.602E-03 0.005162 0.903E-05 30442.3452
1316 -209.572958 0.710E-04 0.253526 0.601E-03 0.005162 0.901E-05 30445.2903
1318 -209.572960 0.709E-04 0.253546 0.601E-03 0.005162 0.900E-05 30448.7570
1319 -209.572960 0.709E-04 0.253547 0.600E-03 0.005162 0.900E-05 30459.3390
1325 -209.572955 0.707E-04 0.253512 0.599E-03 0.005161 0.897E-05 30461.8034
1326 -209.572953 0.706E-04 0.253496 0.598E-03 0.005161 0.897E-05 30463.9400
1327 -209.572951 0.706E-04 0.253480 0.598E-03 0.005161 0.897E-05 30465.0283
1328 -209.572952 0.706E-04 0.253489 0.598E-03 0.005161 0.896E-05 30467.0876
1329 -209.572952 0.705E-04 0.253488 0.597E-03 0.005161 0.895E-05 30476.2239
1332 -209.572951 0.705E-04 0.253483 0.597E-03 0.005161 0.895E-05 30478.4959
1334 -209.572953 0.704E-04 0.253504 0.596E-03 0.005161 0.894E-05 30480.6943
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
5.160743887963011E-003
-------
.. >>>>> [ RES MEM : 13.014637 GB ] [ VIRT MEM : 33.460258 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 91297.847860 s ] [ CPU TIME: 5936573.333063 s ] <<<<< ..
* Number of generators 5242858
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.972328 GB ] [ VIRT MEM : 33.417099 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 91297.973758 s ] [ CPU TIME: 5936573.458008 s ] <<<<< ..
* Number of selectors 5242858
* pt2_n_tasks_max 525
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9528155400186756
Summary at N_det = 5242880
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -209.53765908
# PT2 -0.03529385 0.00007032
# rPT2 -0.03511265 0.00006996
#
# E+PT2 -209.57295293 0.00007032
# E+rPT2 -209.57277172 0.00006996
# ============ =============================
N_det = 5242880
N_states = 1
* State 1
< S^2 > = 2.783640072271429E-003
E = -209.537659075380
Variance = 0.253508105697187 +/- 5.956580921903654E-004
PT norm = 7.183831768605813E-002 +/- 6.213434215680792E-005
PT2 = -3.529385498239716E-002 +/- 7.032307952088603E-005
rPT2 = -3.511264760090061E-002 +/- 6.996202343604891E-005
E+PT2 = -209.572952930362 +/- 7.032307952088603E-005
E+rPT2 = -209.572771722981 +/- 6.996202343604891E-005
-----
Energy components
=================
State 1
---------
Vnn = 161.275575866652
Ven = -810.312807450731
Vee = 230.075802860703
Vecp = 0.000000000000000E+000
T = 209.423769647996
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0414 -209.58603027
-0.0482 -209.58670036
-0.0558 -209.58692062
-0.0647 -209.58604992
-0.0741 -209.58584201
-0.0850 -209.58586921
-0.0990 -209.58523937
=========== ===================
* Number of unique alpha determinants 566074
* Number of unique beta determinants 565977
.. >>>>> [ RES MEM : 14.757069 GB ] [ VIRT MEM : 35.138630 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 101628.687630 s ] [ CPU TIME: 5948212.924066 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) 17.65892864391208
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -209.5376590754 0.002784 0.121E-02
1 -209.5452580466 0.002388 0.989E-04
2 -209.5454075976 0.002401 0.927E-05
3 -209.5454298421 0.002412 0.134E-05
4 -209.5454352304 0.002410 0.363E-06
5 -209.5454366313 0.002406 0.669E-07
6 -209.5454368974 0.002405 0.136E-07
7 -209.5454369493 0.002405 0.300E-08
8 -209.5454369602 0.002405 0.708E-09
9 -209.5454369626 0.002405 0.147E-09
10 -209.5454369631 0.002405 0.282E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 26.059689 GB ] [ VIRT MEM : 48.157784 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 167936.718407 s ] [ CPU TIME: 6021027.045033 s ] <<<<< ..
.. >>>>> [ RES MEM : 15.122208 GB ] [ VIRT MEM : 35.343315 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 167937.920009 s ] [ CPU TIME: 6021033.593286 s ] <<<<< ..
* Energy of state 1 -209.5454369630853
* S^2 of state 1 0.2405110177928222E-02
* Saved determinants 10485760
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 14.250252 GB ] [ VIRT MEM : 34.478527 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 167996.191111 s ] [ CPU TIME: 6021538.984880 s ] <<<<< ..
* Number of generators 10485726
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 14.646175 GB ] [ VIRT MEM : 35.122818 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 168001.942078 s ] [ CPU TIME: 6021697.807245 s ] <<<<< ..
* Number of selectors 10485726
* pt2_n_tasks_max 638
* PT2 Energy denominator -209.5454369630853
.. >>>>> [ RES MEM : 16.069778 GB ] [ VIRT MEM : 36.552334 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 168007.566062 s ] [ CPU TIME: 6022138.579775 s ] <<<<< ..
* Number of generators 10485726
* Number of comb teeth 100
.. >>>>> [ RES MEM : 16.108997 GB ] [ VIRT MEM : 36.590908 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 168007.773964 s ] [ CPU TIME: 6022138.787519 s ] <<<<< ..
* Number of selectors 10485726
* pt2_n_tasks_max 638
* Number of tasks 10904715
* Number of fragmented tasks 8646
* Number of threads for PT2 128
* Memory (Gb) 37.83436970420182
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========