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Ec/output/pyridine_opt.fci.out
Anthony Scemama 7ef7e80094 Outputs
2021-07-30 11:29:51 +02:00

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~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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 pyridine_opt
as a single-node job before re-submitting the current job.
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Date: 19/06/2021 03:29:35
===============
Quantum Package
===============
Git Commit: Merge branch 'master' into dev
Git Date : Sat Jun 19 00:36:08 2021 +0200
Git SHA1 : 50111861f21670f8006ee5e5bece89a713b5d9b6
EZFIO Dir : pyridine_opt
Task server running : tcp://10.131.8.44:41279
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.015263 GB ] [ VIRT MEM : 0.202171 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.000282 s ] [ CPU TIME: 0.039947 s ] <<<<< ..
* mo_num 109
MO map initialized: 17973010
.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.018845 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.134824 s ] [ CPU TIME: 0.275357 s ] <<<<< ..
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.019054 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.153323 s ] [ CPU TIME: 2.591293 s ] <<<<< ..
* N_int 2
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.019054 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.169509 s ] [ CPU TIME: 4.647646 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019054 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.185928 s ] [ CPU TIME: 6.731342 s ] <<<<< ..
AO map initialized : 22247785
Providing the AO integrals
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019321 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.200595 s ] [ CPU TIME: 8.589242 s ] <<<<< ..
.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.019321 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.201499 s ] [ CPU TIME: 8.704416 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.019379 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.209265 s ] [ CPU TIME: 9.658849 s ] <<<<< ..
.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.019379 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.210130 s ] [ CPU TIME: 9.769554 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.019432 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.229065 s ] [ CPU TIME: 12.119070 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.019489 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.241098 s ] [ CPU TIME: 13.597958 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.019489 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.245351 s ] [ CPU TIME: 14.138883 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.019684 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.363079 s ] [ CPU TIME: 29.082279 s ] <<<<< ..
.. >>>>> [ IO READ: is_periodic ] <<<<< ..
.. >>>>> [ RES MEM : 0.022171 GB ] [ VIRT MEM : 8.813515 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.489668 s ] [ CPU TIME: 40.481630 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.022396 GB ] [ VIRT MEM : 8.813515 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.492515 s ] [ CPU TIME: 40.848613 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.022442 GB ] [ VIRT MEM : 8.813515 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.616892 s ] [ CPU TIME: 56.642870 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.022457 GB ] [ VIRT MEM : 8.813515 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.636782 s ] [ CPU TIME: 59.171425 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.022480 GB ] [ VIRT MEM : 8.813515 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.647233 s ] [ CPU TIME: 60.499162 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 0.000000 -1.409999
C 6.000000 0.000000 1.193268 -0.698884
C 6.000000 0.000000 -1.193268 -0.698884
C 6.000000 0.000000 1.139840 0.691474
C 6.000000 0.000000 -1.139840 0.691474
N 7.000000 0.000000 0.000000 1.390566
H 1.000000 0.000000 0.000000 -2.490528
H 1.000000 0.000000 2.147235 -1.204542
H 1.000000 0.000000 -2.147235 -1.204542
H 1.000000 0.000000 2.053520 1.271833
H 1.000000 0.000000 -2.053520 1.271833
================ ============ ============ ============ ============
Minimal interatomic distance found: 1.0797 Angstrom
Sorting the map
AO integrals provided:
Size of AO map : 137.946691513062 MB
Number of AO integrals : 11682772
cpu time : 429.807775000000 s
wall time : 3.79026007652283 s ( x 113.397963813160 )
AO -> MO integrals transformation
---------------------------------
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.184341 GB ] [ VIRT MEM : 9.022968 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.978827 s ] [ CPU TIME: 436.586679 s ] <<<<< ..
Read mo_coef
Buffers : 44.88361 MB / core
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 1.297939 GB ] [ VIRT MEM : 13.276379 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.393972 s ] [ CPU TIME: 472.859175 s ] <<<<< ..
.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 1.297939 GB ] [ VIRT MEM : 13.276379 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.394774 s ] [ CPU TIME: 472.967205 s ] <<<<< ..
10.43478 % in 4.04383492469788 s 342.811889648438 MB
Molecular integrals provided:
Size of MO map 342.814559936523 MB
Number of MO integrals: 17971085
cpu time : 529.085059000000 s
wall time : 5.49885892868042 s ( x 96.2172454071242 )
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 1.258743 GB ] [ VIRT MEM : 10.112396 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.565855 s ] [ CPU TIME: 977.140683 s ] <<<<< ..
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 1.258743 GB ] [ VIRT MEM : 10.112396 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.662065 s ] [ CPU TIME: 989.361663 s ] <<<<< ..
* mo_label MCSCF
* Number of determinants 1
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.258743 GB ] [ VIRT MEM : 10.112396 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.790464 s ] [ CPU TIME: 990.066589 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.258743 GB ] [ VIRT MEM : 10.112396 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.791240 s ] [ CPU TIME: 990.066916 s ] <<<<< ..
* Dimension of the psi arrays 163840
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 1.263592 GB ] [ VIRT MEM : 10.117290 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.796096 s ] [ CPU TIME: 990.070814 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 1.264832 GB ] [ VIRT MEM : 10.118523 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.833384 s ] [ CPU TIME: 990.071920 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.264832 GB ] [ VIRT MEM : 10.118523 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.834251 s ] [ CPU TIME: 990.072213 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 2.468262 GB ] [ VIRT MEM : 12.013062 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.161792 s ] [ CPU TIME: 1029.446827 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 2.468262 GB ] [ VIRT MEM : 12.013062 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.162907 s ] [ CPU TIME: 1029.546774 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 2.468262 GB ] [ VIRT MEM : 12.013062 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.350315 s ] [ CPU TIME: 1035.015375 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 2.480862 GB ] [ VIRT MEM : 12.068546 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.595103 s ] [ CPU TIME: 1066.012601 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 2.480862 GB ] [ VIRT MEM : 12.068546 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.596226 s ] [ CPU TIME: 1066.159038 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 2.482151 GB ] [ VIRT MEM : 12.068546 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.761715 s ] [ CPU TIME: 1087.341444 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 2.482151 GB ] [ VIRT MEM : 12.068546 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.762940 s ] [ CPU TIME: 1087.496462 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.482151 GB ] [ VIRT MEM : 12.068546 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.763200 s ] [ CPU TIME: 1087.531895 s ] <<<<< ..
* Nuclear repulsion energy 206.5219775698413
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 2.482151 GB ] [ VIRT MEM : 12.068546 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.764282 s ] [ CPU TIME: 1087.667623 s ] <<<<< ..
.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< ..
.. >>>>> [ RES MEM : 2.491302 GB ] [ VIRT MEM : 12.077137 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.088225 s ] [ CPU TIME: 1121.637401 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.491890 GB ] [ VIRT MEM : 12.077271 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.929263 s ] [ CPU TIME: 1176.517703 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.491890 GB ] [ VIRT MEM : 12.082165 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.930299 s ] [ CPU TIME: 1176.650747 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 2.491890 GB ] [ VIRT MEM : 12.082165 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.931122 s ] [ CPU TIME: 1176.755510 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 2.491890 GB ] [ VIRT MEM : 12.082165 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.932058 s ] [ CPU TIME: 1176.874792 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 2.491890 GB ] [ VIRT MEM : 12.082165 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.932879 s ] [ CPU TIME: 1176.975684 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 2.491890 GB ] [ VIRT MEM : 12.082165 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.933673 s ] [ CPU TIME: 1177.081034 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 2.491890 GB ] [ VIRT MEM : 12.082165 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.934403 s ] [ CPU TIME: 1177.174052 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 2.491890 GB ] [ VIRT MEM : 12.082165 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.939030 s ] [ CPU TIME: 1177.761856 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 2.491890 GB ] [ VIRT MEM : 12.082165 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.941975 s ] [ CPU TIME: 1178.135507 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 2.491890 GB ] [ VIRT MEM : 12.082165 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.946111 s ] [ CPU TIME: 1178.660890 s ] <<<<< ..
* Target maximum memory (GB) 250
.. >>>>> [ IO READ: csf_based ] <<<<< ..
.. >>>>> [ RES MEM : 2.525555 GB ] [ VIRT MEM : 12.134937 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.961280 s ] [ CPU TIME: 1180.474031 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 2.525555 GB ] [ VIRT MEM : 12.134937 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.965910 s ] [ CPU TIME: 1181.061385 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 2.525555 GB ] [ VIRT MEM : 12.134937 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.967022 s ] [ CPU TIME: 1181.204214 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.526039 GB ] [ VIRT MEM : 12.134937 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.975611 s ] [ CPU TIME: 1182.296611 s ] <<<<< ..
* Energy of state 1 -246.7118870056129
* S^2 of state 1 0.000000000000000
* Saved determinants 1
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.526131 GB ] [ VIRT MEM : 12.135124 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.943197 s ] [ CPU TIME: 1302.553011 s ] <<<<< ..
* Number of generators 1
* Number of comb teeth 1
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 2.526131 GB ] [ VIRT MEM : 12.135124 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.947145 s ] [ CPU TIME: 1302.553436 s ] <<<<< ..
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 2.526131 GB ] [ VIRT MEM : 12.135124 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.950937 s ] [ CPU TIME: 1303.016240 s ] <<<<< ..
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 2.526131 GB ] [ VIRT MEM : 12.135124 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.952005 s ] [ CPU TIME: 1303.154966 s ] <<<<< ..
* Number of unique beta determinants 1
* Number of unique alpha determinants 1
.. >>>>> [ RES MEM : 2.526306 GB ] [ VIRT MEM : 12.142475 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.952562 s ] [ CPU TIME: 1303.227688 s ] <<<<< ..
* Number of selectors 1
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
.. >>>>> [ RES MEM : 2.526306 GB ] [ VIRT MEM : 12.147461 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.953792 s ] [ CPU TIME: 1303.383004 s ] <<<<< ..
* Number of core MOs 6
* pt2_n_tasks_max 1
* PT2 Energy denominator -246.7118870056129
* Estimated memory/thread (Gb) 0.1490116119384766E-06
* Number of active MOs 103
Active MOs:
7 8 9 10 11 12
13 14 15 16 17 18
19 20 21 22 23 24
25 26 27 28 29 30
31 32 33 34 35 36
37 38 39 40 41 42
43 44 45 46 47 48
49 50 51 52 53 54
55 56 57 58 59 60
61 62 63 64 65 66
67 68 69 70 71 72
73 74 75 76 77 78
79 80 81 82 83 84
85 86 87 88 89 90
91 92 93 94 95 96
97 98 99 100 101 102
103 104 105 106 107 108
109
* Number of virtual MOs 0
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 2.531990 GB ] [ VIRT MEM : 12.153339 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.488215 s ] [ CPU TIME: 1329.801817 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
.. >>>>> [ RES MEM : 2.532074 GB ] [ VIRT MEM : 12.153339 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.711218 s ] [ CPU TIME: 1329.962043 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
.. >>>>> [ RES MEM : 2.532074 GB ] [ VIRT MEM : 12.153339 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.712397 s ] [ CPU TIME: 1329.962297 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
.. >>>>> [ RES MEM : 2.532074 GB ] [ VIRT MEM : 12.153339 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.713257 s ] [ CPU TIME: 1329.962538 s ] <<<<< ..
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
.. >>>>> [ RES MEM : 2.532074 GB ] [ VIRT MEM : 12.153339 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.715761 s ] [ CPU TIME: 1329.962777 s ] <<<<< ..
Overlap of perturbed states:
0.469926399278021
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio -0.4838008385928854E-02
Summary at N_det = 1
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -246.71188701
# PT2 -1.00678403 0.00000000
# rPT2 -0.68492139 0.00000000
#
# E+PT2 -247.71867103 0.00000000
# E+rPT2 -247.39680839 0.00000000
# ============ =============================
N_det = 1
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -246.711887005613
Variance = 2.60839234762463 +/- 0.000000000000000E+000
PT norm = 0.685511779095021 +/- 0.000000000000000E+000
PT2 = -1.00678402626035 +/- 0.000000000000000E+000
rPT2 = -0.684921385693084 +/- 0.000000000000000E+000
E+PT2 = -247.718671031873 +/- 0.000000000000000E+000
E+rPT2 = -247.396808391306 +/- 0.000000000000000E+000
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 2.532288 GB ] [ VIRT MEM : 12.153339 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.211470 s ] [ CPU TIME: 1330.459933 s ] <<<<< ..
Energy components
=================
Vnn : Nucleus-Nucleus potential energy
Ven : Electron-Nucleus potential energy
Vee : Electron-Electron potential energy
Vecp : Potential energy of the pseudo-potentials
T : Electronic kinetic energy
State 1
---------
Vnn = 206.521977569841
Ven = -988.675705489186
Vee = 288.767258021308
Vecp = 0.000000000000000E+000
T = 246.674582892423
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 2.540276 GB ] [ VIRT MEM : 12.153339 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.705205 s ] [ CPU TIME: 1412.315032 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 2.540279 GB ] [ VIRT MEM : 12.153339 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.858689 s ] [ CPU TIME: 1431.123131 s ] <<<<< ..
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 2.540279 GB ] [ VIRT MEM : 12.153339 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.168102 s ] [ CPU TIME: 1465.155962 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 2.540279 GB ] [ VIRT MEM : 12.153339 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.660516 s ] [ CPU TIME: 1551.211732 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.540764 GB ] [ VIRT MEM : 12.153339 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.681926 s ] [ CPU TIME: 1553.885318 s ] <<<<< ..
* Energy of state 1 -246.7688641660027
* S^2 of state 1 0.000000000000000
* Saved determinants 5
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.540985 GB ] [ VIRT MEM : 12.153339 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.209935 s ] [ CPU TIME: 1724.952939 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 : 2.540985 GB ] [ VIRT MEM : 12.153339 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.210582 s ] [ CPU TIME: 1725.016386 s ] <<<<< ..
* Number of selectors 5
* pt2_n_tasks_max 1
* PT2 Energy denominator -246.7688641660027
* Estimated memory/thread (Gb) 0.7450580596923828E-06
Overlap of perturbed states:
0.384565745416529
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.7759579661123131E-01
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -246.76886417
# PT2 -0.88349642 0.00000000
# rPT2 -0.63810362 0.00000000
#
# E+PT2 -247.65236058 0.00000000
# E+rPT2 -247.40696779 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -246.768864166003
Variance = 2.42673949460316 +/- 0.000000000000000E+000
PT norm = 0.620133651253122 +/- 0.000000000000000E+000
PT2 = -0.883496417279657 +/- 0.000000000000000E+000
rPT2 = -0.638103622167735 +/- 0.000000000000000E+000
E+PT2 = -247.652360583282 +/- 0.000000000000000E+000
E+rPT2 = -247.406967788170 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 206.521977569841
Ven = -988.781448473581
Vee = 288.702739545202
Vecp = 0.000000000000000E+000
T = 246.787867192535
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6849 -247.54543549
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.552143 GB ] [ VIRT MEM : 12.164864 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.487099 s ] [ CPU TIME: 1853.701989 s ] <<<<< ..
* Energy of state 1 -246.8276799640138
* S^2 of state 1 0.000000000000000
* Saved determinants 10
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.552311 GB ] [ VIRT MEM : 12.164864 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31.736632 s ] [ CPU TIME: 2011.542838 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 : 2.552311 GB ] [ VIRT MEM : 12.164864 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31.737381 s ] [ CPU TIME: 2011.617956 s ] <<<<< ..
* Number of selectors 10
* pt2_n_tasks_max 1
* PT2 Energy denominator -246.8276799640138
* Estimated memory/thread (Gb) 0.1490116119384766E-05
Overlap of perturbed states:
0.312735211787235
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.1595567129430507
Summary at N_det = 10
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -246.82767996
# PT2 -0.77786580 0.00000000
# rPT2 -0.59255347 0.00000000
#
# E+PT2 -247.60554577 0.00000000
# E+rPT2 -247.42023343 0.00000000
# ============ =============================
N_det = 10
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -246.827679964014
Variance = 2.28091991390394 +/- 0.000000000000000E+000
PT norm = 0.559227334620935 +/- 0.000000000000000E+000
PT2 = -0.777865804165007 +/- 0.000000000000000E+000
rPT2 = -0.592553469412902 +/- 0.000000000000000E+000
E+PT2 = -247.605545768179 +/- 0.000000000000000E+000
E+rPT2 = -247.420233433427 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 206.521977569841
Ven = -988.839105028315
Vee = 288.624140363044
Vecp = 0.000000000000000E+000
T = 246.865307131416
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6381 -247.59280375
-0.6849 -247.56982877
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.554451 GB ] [ VIRT MEM : 12.164864 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.392124 s ] [ CPU TIME: 2190.894110 s ] <<<<< ..
* Energy of state 1 -246.9009523260360
* S^2 of state 1 0.1950827113816243E-01
* Saved determinants 20
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.554462 GB ] [ VIRT MEM : 12.164864 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.482895 s ] [ CPU TIME: 2259.220425 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 : 2.554462 GB ] [ VIRT MEM : 12.164864 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.483405 s ] [ CPU TIME: 2259.290864 s ] <<<<< ..
* Number of selectors 20
* pt2_n_tasks_max 1
* PT2 Energy denominator -246.9009523260360
* Estimated memory/thread (Gb) 0.2980232238769531E-05
Overlap of perturbed states:
0.241692649327677
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.2605706312591017
Summary at N_det = 20
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -246.90095233
# PT2 -0.65456888 0.00000000
# rPT2 -0.52715854 0.00000000
#
# E+PT2 -247.55552121 0.00000000
# E+rPT2 -247.42811087 0.00000000
# ============ =============================
N_det = 20
N_states = 1
* State 1
< S^2 > = 1.950827113816243E-002
E = -246.900952326036
Variance = 2.07370230378735 +/- 0.000000000000000E+000
PT norm = 0.491622466256046 +/- 0.000000000000000E+000
PT2 = -0.654568883889218 +/- 0.000000000000000E+000
rPT2 = -0.527158539791339 +/- 0.000000000000000E+000
E+PT2 = -247.555521209925 +/- 0.000000000000000E+000
E+rPT2 = -247.428110865827 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 206.521977569841
Ven = -988.915301345631
Vee = 288.530335653851
Vecp = 0.000000000000000E+000
T = 246.962035795902
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5926 -247.49161205
-0.6381 -247.52724400
-0.6849 -247.53728520
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.557491 GB ] [ VIRT MEM : 12.164864 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 43.058914 s ] [ CPU TIME: 2429.054814 s ] <<<<< ..
* Energy of state 1 -246.9424432795269
* S^2 of state 1 0.2084397853019132E-01
* Saved determinants 40
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.557610 GB ] [ VIRT MEM : 12.164864 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47.297984 s ] [ CPU TIME: 2598.744480 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 : 2.557610 GB ] [ VIRT MEM : 12.164864 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47.298816 s ] [ CPU TIME: 2598.825262 s ] <<<<< ..
* Number of selectors 40
* pt2_n_tasks_max 1
* PT2 Energy denominator -246.9424432795269
* Estimated memory/thread (Gb) 0.5960464477539062E-05
Overlap of perturbed states:
0.211281029716389
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.3157549433160348
Summary at N_det = 40
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -246.94244328
# PT2 -0.59652232 0.00000000
# rPT2 -0.49247227 0.00000000
#
# E+PT2 -247.53896560 0.00000000
# E+rPT2 -247.43491555 0.00000000
# ============ =============================
N_det = 40
N_states = 1
* State 1
< S^2 > = 2.084397853019132E-002
E = -246.942443279527
Variance = 1.96699415790547 +/- 0.000000000000000E+000
PT norm = 0.459653162413128 +/- 0.000000000000000E+000
PT2 = -0.596522323441347 +/- 0.000000000000000E+000
rPT2 = -0.492472274234343 +/- 0.000000000000000E+000
E+PT2 = -247.538965602968 +/- 0.000000000000000E+000
E+rPT2 = -247.434915553761 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 206.521977569841
Ven = -988.896256675514
Vee = 288.453118048198
Vecp = 0.000000000000000E+000
T = 246.978717777948
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5272 -247.53152786
-0.5926 -247.50476258
-0.6381 -247.52431299
-0.6849 -247.53199056
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.558388 GB ] [ VIRT MEM : 12.168133 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50.824425 s ] [ CPU TIME: 2790.936752 s ] <<<<< ..
* Energy of state 1 -246.9833507643146
* S^2 of state 1 0.2687358949865332E-01
* Saved determinants 80
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.558640 GB ] [ VIRT MEM : 12.168316 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 55.555003 s ] [ CPU TIME: 2938.962634 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 56
* Number of unique alpha determinants 56
.. >>>>> [ RES MEM : 2.558640 GB ] [ VIRT MEM : 12.168316 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 55.555483 s ] [ CPU TIME: 2939.027534 s ] <<<<< ..
* Number of selectors 80
* pt2_n_tasks_max 1
* PT2 Energy denominator -246.9833507643146
* Estimated memory/thread (Gb) 0.1192092895507812E-04
Overlap of perturbed states:
0.186256688159195
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.3670574132105955
Summary at N_det = 80
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -246.98335076
# PT2 -0.54854568 0.00000000
# rPT2 -0.46241736 0.00000000
#
# E+PT2 -247.53189644 0.00000000
# E+rPT2 -247.44576812 0.00000000
# ============ =============================
N_det = 80
N_states = 1
* State 1
< S^2 > = 2.687358949865332E-002
E = -246.983350764315
Variance = 1.85730986162760 +/- 0.000000000000000E+000
PT norm = 0.431574661164433 +/- 0.000000000000000E+000
PT2 = -0.548545680206600 +/- 0.000000000000000E+000
rPT2 = -0.462417355098600 +/- 0.000000000000000E+000
E+PT2 = -247.531896444521 +/- 0.000000000000000E+000
E+rPT2 = -247.445768119413 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 206.521977569841
Ven = -988.894407114211
Vee = 288.392571345493
Vecp = 0.000000000000000E+000
T = 246.996507434562
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4925 -247.61274294
-0.5272 -247.57003610
-0.5926 -247.52918275
-0.6381 -247.53598315
-0.6849 -247.53896029
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.565907 GB ] [ VIRT MEM : 12.184734 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 56.750947 s ] [ CPU TIME: 3063.193713 s ] <<<<< ..
* Energy of state 1 -247.0317499962398
* S^2 of state 1 0.4833104272373440E-01
* Saved determinants 160
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.565907 GB ] [ VIRT MEM : 12.184734 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 58.865254 s ] [ CPU TIME: 3215.258788 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 76
* Number of unique alpha determinants 77
.. >>>>> [ RES MEM : 2.565907 GB ] [ VIRT MEM : 12.184734 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 58.866167 s ] [ CPU TIME: 3215.352178 s ] <<<<< ..
* Number of selectors 160
* pt2_n_tasks_max 1
* PT2 Energy denominator -247.0317499962398
* Estimated memory/thread (Gb) 0.2384185791015625E-04
Overlap of perturbed states:
0.153076930108806
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.4301641802608844
Summary at N_det = 160
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -247.03175000
# PT2 -0.48354520 0.00000000
# rPT2 -0.41935207 0.00000000
#
# E+PT2 -247.51529520 0.00000000
# E+rPT2 -247.45110207 0.00000000
# ============ =============================
N_det = 160
N_states = 1
* State 1
< S^2 > = 4.833104272373440E-002
E = -247.031749996240
Variance = 1.73420885389483 +/- 0.000000000000000E+000
PT norm = 0.391250469787329 +/- 0.000000000000000E+000
PT2 = -0.483545202402476 +/- 0.000000000000000E+000
rPT2 = -0.419352074242651 +/- 0.000000000000000E+000
E+PT2 = -247.515295198642 +/- 0.000000000000000E+000
E+rPT2 = -247.451102070482 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 206.521977569841
Ven = -988.893797258052
Vee = 288.317141176417
Vecp = 0.000000000000000E+000
T = 247.022928515554
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4624 -247.50304190
-0.4925 -247.54224516
-0.5272 -247.54588601
-0.5926 -247.52990147
-0.6381 -247.53457235
-0.6849 -247.53712790
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.577595 GB ] [ VIRT MEM : 12.188835 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 62.999458 s ] [ CPU TIME: 3496.781940 s ] <<<<< ..
* Energy of state 1 -247.0814997293503
* S^2 of state 1 0.3121963808028589E-01
* Saved determinants 320
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.577610 GB ] [ VIRT MEM : 12.188835 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 66.786089 s ] [ CPU TIME: 3626.854054 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 137
* Number of unique alpha determinants 138
.. >>>>> [ RES MEM : 2.577610 GB ] [ VIRT MEM : 12.188835 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 66.787042 s ] [ CPU TIME: 3626.955980 s ] <<<<< ..
* Number of selectors 320
* pt2_n_tasks_max 1
* PT2 Energy denominator -247.0814997293503
* Estimated memory/thread (Gb) 0.4768371582031250E-04
Overlap of perturbed states:
0.128784698554262
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.4910843221617348
Summary at N_det = 320
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -247.08149973
# PT2 -0.42850471 0.00000000
# rPT2 -0.37961598 0.00000000
#
# E+PT2 -247.51000444 0.00000000
# E+rPT2 -247.46111571 0.00000000
# ============ =============================
N_det = 320
N_states = 1
* State 1
< S^2 > = 3.121963808028589E-002
E = -247.081499729350
Variance = 1.60232234574830 +/- 0.000000000000000E+000
PT norm = 0.358865850359521 +/- 0.000000000000000E+000
PT2 = -0.428504713749449 +/- 0.000000000000000E+000
rPT2 = -0.379615983719725 +/- 0.000000000000000E+000
E+PT2 = -247.510004443100 +/- 0.000000000000000E+000
E+rPT2 = -247.461115713070 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 206.521977569841
Ven = -988.886899983992
Vee = 288.243203919189
Vecp = 0.000000000000000E+000
T = 247.040218765611
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4194 -247.55678035
-0.4624 -247.53023610
-0.4925 -247.54355333
-0.5272 -247.54536373
-0.5926 -247.53469228
-0.6381 -247.53690405
-0.6849 -247.53837639
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.589230 GB ] [ VIRT MEM : 12.195244 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 72.161753 s ] [ CPU TIME: 4019.722744 s ] <<<<< ..
* Energy of state 1 -247.1325590086847
* S^2 of state 1 0.2676255523381367E-01
* Saved determinants 640
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.589291 GB ] [ VIRT MEM : 12.195244 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 75.754100 s ] [ CPU TIME: 4172.785875 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 242
* Number of unique alpha determinants 240
.. >>>>> [ RES MEM : 2.589355 GB ] [ VIRT MEM : 12.195244 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 75.755013 s ] [ CPU TIME: 4172.904387 s ] <<<<< ..
* Number of selectors 640
* pt2_n_tasks_max 1
* PT2 Energy denominator -247.1325590086847
* Estimated memory/thread (Gb) 0.9536743164062500E-04
Overlap of perturbed states:
0.106658324972176
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.5510659112026202
Summary at N_det = 640
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -247.13255901
# PT2 -0.37628621 0.00000000
# rPT2 -0.34002022 0.00000000
#
# E+PT2 -247.50884521 0.00000000
# E+rPT2 -247.47257923 0.00000000
# ============ =============================
N_det = 640
N_states = 1
* State 1
< S^2 > = 2.676255523381367E-002
E = -247.132559008685
Variance = 1.47690147413858 +/- 0.000000000000000E+000
PT norm = 0.326585861561973 +/- 0.000000000000000E+000
PT2 = -0.376286206279599 +/- 0.000000000000000E+000
rPT2 = -0.340020219238905 +/- 0.000000000000000E+000
E+PT2 = -247.508845214964 +/- 0.000000000000000E+000
E+rPT2 = -247.472579227924 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 206.521977569841
Ven = -988.883968163957
Vee = 288.170978778776
Vecp = 0.000000000000000E+000
T = 247.058452806656
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3796 -247.57101973
-0.4194 -247.56437920
-0.4624 -247.54630694
-0.4925 -247.55060046
-0.5272 -247.55024574
-0.5926 -247.54135045
-0.6381 -247.54155455
=========== ===================
* Number of unique alpha determinants 420
* Number of unique beta determinants 419
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 2.602032 GB ] [ VIRT MEM : 12.195251 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 80.909084 s ] [ CPU TIME: 4669.575953 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 2.602032 GB ] [ VIRT MEM : 12.195251 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 81.008045 s ] [ CPU TIME: 4682.151418 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 2.602032 GB ] [ VIRT MEM : 12.195251 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 81.021368 s ] [ CPU TIME: 4683.843387 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 2.602032 GB ] [ VIRT MEM : 12.195251 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 81.190115 s ] [ CPU TIME: 4694.294235 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.602032 GB ] [ VIRT MEM : 12.195251 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 81.190343 s ] [ CPU TIME: 4694.294418 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 1280
* Number of threads for diagonalization 128
* Memory(Gb) 0.4141021519899368E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -247.1325590087 0.026763 0.181E-01
1 -247.1870560538 0.020354 0.180E-03
2 -247.1875403333 0.019962 0.407E-05
3 -247.1875512327 0.019810 0.856E-07
4 -247.1875514590 0.019797 0.168E-08
5 -247.1875514636 0.019798 0.275E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.603195 GB ] [ VIRT MEM : 12.199162 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 81.203043 s ] [ CPU TIME: 4695.788886 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.603195 GB ] [ VIRT MEM : 12.199162 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 81.203304 s ] [ CPU TIME: 4695.823415 s ] <<<<< ..
* Energy of state 1 -247.1875514635628
* S^2 of state 1 0.1979809396819596E-01
* Saved determinants 1280
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.603298 GB ] [ VIRT MEM : 12.199162 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 84.642247 s ] [ CPU TIME: 4825.236381 s ] <<<<< ..
* Number of generators 1280
* Number of comb teeth 58
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.603298 GB ] [ VIRT MEM : 12.199162 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 84.648746 s ] [ CPU TIME: 4826.065244 s ] <<<<< ..
* Number of selectors 1280
* pt2_n_tasks_max 1
* PT2 Energy denominator -247.1875514635628
.. >>>>> [ RES MEM : 2.603298 GB ] [ VIRT MEM : 12.199162 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 84.651362 s ] [ CPU TIME: 4826.398788 s ] <<<<< ..
* Number of generators 1280
* Number of comb teeth 58
.. >>>>> [ RES MEM : 2.603298 GB ] [ VIRT MEM : 12.199162 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 84.657330 s ] [ CPU TIME: 4827.161775 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) 0.3595231324434280E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -247.509763 0.374E-03 1.336467 0.402E-03 0.086030 0.142E-03 1.8510
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
8.601400081306518E-002
-------
.. >>>>> [ RES MEM : 2.618118 GB ] [ VIRT MEM : 12.212620 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 87.193593 s ] [ CPU TIME: 5123.258246 s ] <<<<< ..
* Number of generators 1280
* Number of comb teeth 58
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.618118 GB ] [ VIRT MEM : 12.212620 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 87.199389 s ] [ CPU TIME: 5123.429734 s ] <<<<< ..
* Number of selectors 1280
* pt2_n_tasks_max 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.6143263649776439
Summary at N_det = 1280
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -247.18755146
# PT2 -0.32205908 0.00020319
# rPT2 -0.29655150 0.00018709
#
# E+PT2 -247.50961054 0.00020319
# E+rPT2 -247.48410296 0.00018709
# ============ =============================
N_det = 1280
N_states = 1
* State 1
< S^2 > = 1.979809396819596E-002
E = -247.187551463563
Variance = 1.33543727446152 +/- 2.207434280766925E-003
PT norm = 0.293281436188971 +/- 1.029642334261447E-004
PT2 = -0.322059079465718 +/- 2.031872120075292E-004
rPT2 = -0.296551498622120 +/- 1.870944682622960E-004
E+PT2 = -247.509610543028 +/- 2.031872120075292E-004
E+rPT2 = -247.484102962185 +/- 1.870944682622960E-004
-----
Energy components
=================
State 1
---------
Vnn = 206.521977569841
Ven = -988.882505886653
Vee = 288.086665330957
Vecp = 0.000000000000000E+000
T = 247.086311522292
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3400 -247.56271997
-0.3796 -247.56627510
-0.4194 -247.56439253
-0.4624 -247.55347859
-0.4925 -247.55478398
-0.5272 -247.55378660
-0.5926 -247.54661606
=========== ===================
* Number of unique alpha determinants 736
* Number of unique beta determinants 736
.. >>>>> [ RES MEM : 2.618431 GB ] [ VIRT MEM : 12.212620 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 87.590947 s ] [ CPU TIME: 5173.101943 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) 0.7592592388391495E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -247.1875514636 0.019798 0.171E-01
1 -247.2432288339 0.018883 0.291E-03
2 -247.2438259741 0.018917 0.334E-04
3 -247.2438587399 0.019046 0.104E-05
4 -247.2438608271 0.019047 0.248E-07
5 -247.2438608930 0.019048 0.744E-09
6 -247.2438608951 0.019048 0.215E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.610031 GB ] [ VIRT MEM : 12.208961 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 87.609652 s ] [ CPU TIME: 5175.497300 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.610031 GB ] [ VIRT MEM : 12.208961 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 87.609941 s ] [ CPU TIME: 5175.536600 s ] <<<<< ..
* Energy of state 1 -247.2438608950812
* S^2 of state 1 0.1904831790295985E-01
* Saved determinants 2560
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.610191 GB ] [ VIRT MEM : 12.208961 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 88.172071 s ] [ CPU TIME: 5246.148528 s ] <<<<< ..
* Number of generators 2560
* Number of comb teeth 72
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.610191 GB ] [ VIRT MEM : 12.208961 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 88.177545 s ] [ CPU TIME: 5246.847804 s ] <<<<< ..
* Number of selectors 2560
* pt2_n_tasks_max 1
* PT2 Energy denominator -247.2438608950812
.. >>>>> [ RES MEM : 2.610252 GB ] [ VIRT MEM : 12.208961 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 88.180164 s ] [ CPU TIME: 5247.183475 s ] <<<<< ..
* Number of generators 2560
* Number of comb teeth 72
.. >>>>> [ RES MEM : 2.610252 GB ] [ VIRT MEM : 12.208961 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 88.184751 s ] [ CPU TIME: 5247.768725 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) 0.6050636321306228E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -247.514294 0.489E-03 1.190032 0.312E-02 0.068066 0.802E-04 2.9791
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
6.806712911337437E-002
-------
.. >>>>> [ RES MEM : 2.653214 GB ] [ VIRT MEM : 12.268570 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 91.824494 s ] [ CPU TIME: 5693.581616 s ] <<<<< ..
* Number of generators 2560
* Number of comb teeth 72
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.653214 GB ] [ VIRT MEM : 12.268570 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 91.829642 s ] [ CPU TIME: 5693.716886 s ] <<<<< ..
* Number of selectors 2560
* pt2_n_tasks_max 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.6759435340404900
Summary at N_det = 2560
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -247.24386090
# PT2 -0.27070643 0.00029217
# rPT2 -0.25345451 0.00027355
#
# E+PT2 -247.51456733 0.00029217
# E+rPT2 -247.49731541 0.00027355
# ============ =============================
N_det = 2560
N_states = 1
* State 1
< S^2 > = 1.904831790295985E-002
E = -247.243860895081
Variance = 1.19288749884849 +/- 2.544438429820450E-003
PT norm = 0.260896778656568 +/- 7.500262973967265E-005
PT2 = -0.270706430905501 +/- 2.921715896283768E-004
rPT2 = -0.253454510045843 +/- 2.735517100605041E-004
E+PT2 = -247.514567325987 +/- 2.921715896283768E-004
E+rPT2 = -247.497315405127 +/- 2.735517100605041E-004
-----
Energy components
=================
State 1
---------
Vnn = 206.521977569841
Ven = -988.871915154176
Vee = 287.996455209865
Vecp = 0.000000000000000E+000
T = 247.109621479389
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2966 -247.57501813
-0.3400 -247.56943215
-0.3796 -247.56914167
-0.4194 -247.56725837
-0.4624 -247.55956020
-0.4925 -247.55940167
-0.5272 -247.55800325
=========== ===================
* Number of unique alpha determinants 1253
* Number of unique beta determinants 1253
.. >>>>> [ RES MEM : 2.655880 GB ] [ VIRT MEM : 12.268570 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 92.365252 s ] [ CPU TIME: 5742.766741 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) 0.1389210671186447E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -247.2438608951 0.019048 0.148E-01
1 -247.2946616953 0.015054 0.245E-03
2 -247.2952823094 0.014954 0.899E-05
3 -247.2953030341 0.014898 0.268E-06
4 -247.2953037612 0.014890 0.989E-08
5 -247.2953037883 0.014891 0.448E-09
6 -247.2953037895 0.014892 0.160E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.660076 GB ] [ VIRT MEM : 12.268570 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 92.401662 s ] [ CPU TIME: 5747.427215 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.660076 GB ] [ VIRT MEM : 12.268570 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 92.401982 s ] [ CPU TIME: 5747.469396 s ] <<<<< ..
* Energy of state 1 -247.2953037895258
* S^2 of state 1 0.1489159500980467E-01
* Saved determinants 5120
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.660286 GB ] [ VIRT MEM : 12.268570 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 92.807981 s ] [ CPU TIME: 5797.771861 s ] <<<<< ..
* Number of generators 5120
* Number of comb teeth 84
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.660286 GB ] [ VIRT MEM : 12.268570 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 92.813058 s ] [ CPU TIME: 5798.422933 s ] <<<<< ..
* Number of selectors 5120
* pt2_n_tasks_max 1
* PT2 Energy denominator -247.2953037895258
.. >>>>> [ RES MEM : 2.660488 GB ] [ VIRT MEM : 12.268570 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 92.820670 s ] [ CPU TIME: 5799.398561 s ] <<<<< ..
* Number of generators 5120
* Number of comb teeth 84
.. >>>>> [ RES MEM : 2.660488 GB ] [ VIRT MEM : 12.268570 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 92.824289 s ] [ CPU TIME: 5799.860451 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) 0.1096139863133430
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -247.521945 0.945E-03 1.068919 0.945E-03 0.053332 0.316E-03 5.1322
20 -247.521523 0.223E-03 1.064321 0.145E-02 0.053309 0.452E-04 6.3017
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
5.329964272065344E-002
-------
.. >>>>> [ RES MEM : 2.753666 GB ] [ VIRT MEM : 12.346912 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 99.859274 s ] [ CPU TIME: 6669.398563 s ] <<<<< ..
* Number of generators 5120
* Number of comb teeth 84
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.753666 GB ] [ VIRT MEM : 12.346912 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 99.863514 s ] [ CPU TIME: 6669.435748 s ] <<<<< ..
* Number of selectors 5120
* pt2_n_tasks_max 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.7298140063796674
Summary at N_det = 5120
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -247.29530379
# PT2 -0.22621413 0.00016147
# rPT2 -0.21476712 0.00015330
#
# E+PT2 -247.52151792 0.00016147
# E+rPT2 -247.51007091 0.00015330
# ============ =============================
N_det = 5120
N_states = 1
* State 1
< S^2 > = 1.489159500980467E-002
E = -247.295303789526
Variance = 1.06466893701848 +/- 1.045815593576490E-003
PT norm = 0.230867153836689 +/- 7.360791492393895E-005
PT2 = -0.226214128630363 +/- 1.614692326647383E-004
rPT2 = -0.214767117974194 +/- 1.532984785294964E-004
E+PT2 = -247.521517918156 +/- 1.614692326647383E-004
E+rPT2 = -247.510070907500 +/- 1.532984785294964E-004
-----
Energy components
=================
State 1
---------
Vnn = 206.521977569841
Ven = -988.855181617209
Vee = 287.913915633461
Vecp = 0.000000000000000E+000
T = 247.123984624381
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2535 -247.58088112
-0.2966 -247.57805317
-0.3400 -247.57380245
-0.3796 -247.57246855
-0.4194 -247.57050911
-0.4624 -247.56457792
-0.4925 -247.56373646
=========== ===================
* Number of unique alpha determinants 2329
* Number of unique beta determinants 2329
.. >>>>> [ RES MEM : 2.755054 GB ] [ VIRT MEM : 12.346912 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 103.918120 s ] [ CPU TIME: 6810.539585 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) 0.2671159058809280E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -247.2953037895 0.014892 0.125E-01
1 -247.3393819853 0.012378 0.174E-03
2 -247.3399054989 0.012298 0.614E-05
3 -247.3399232521 0.012272 0.328E-06
4 -247.3399241877 0.012256 0.178E-07
5 -247.3399242390 0.012254 0.967E-09
6 -247.3399242418 0.012254 0.530E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.761471 GB ] [ VIRT MEM : 12.356701 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 103.982611 s ] [ CPU TIME: 6818.793418 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.759071 GB ] [ VIRT MEM : 12.351807 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 103.983267 s ] [ CPU TIME: 6818.880653 s ] <<<<< ..
* Energy of state 1 -247.3399242418268
* S^2 of state 1 0.1225407470703942E-01
* Saved determinants 10240
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.759289 GB ] [ VIRT MEM : 12.351807 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 108.516038 s ] [ CPU TIME: 6963.740942 s ] <<<<< ..
* Number of generators 10240
* Number of comb teeth 94
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.759563 GB ] [ VIRT MEM : 12.351807 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 108.524538 s ] [ CPU TIME: 6964.495986 s ] <<<<< ..
* Number of selectors 10240
* pt2_n_tasks_max 2
* PT2 Energy denominator -247.3399242418268
.. >>>>> [ RES MEM : 2.755375 GB ] [ VIRT MEM : 12.350426 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 108.531109 s ] [ CPU TIME: 6965.338035 s ] <<<<< ..
* Number of generators 10240
* Number of comb teeth 94
.. >>>>> [ RES MEM : 2.755375 GB ] [ VIRT MEM : 12.350426 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 108.533608 s ] [ CPU TIME: 6965.657538 s ] <<<<< ..
* Number of selectors 10240
* pt2_n_tasks_max 2
* Number of tasks 10529
* Number of fragmented tasks 289
* Number of threads for PT2 128
* Memory (Gb) 0.2078951328992844
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -247.529980 0.607E-03 0.958011 0.221E-02 0.041591 0.251E-03 5.0011
11 -247.529213 0.332E-03 0.951532 0.261E-02 0.041508 0.838E-04 6.0893
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
4.155875560308678E-002
-------
.. >>>>> [ RES MEM : 2.989056 GB ] [ VIRT MEM : 12.593475 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 115.533481 s ] [ CPU TIME: 7817.089109 s ] <<<<< ..
* Number of generators 10240
* Number of comb teeth 94
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.989056 GB ] [ VIRT MEM : 12.593475 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 115.535787 s ] [ CPU TIME: 7817.116383 s ] <<<<< ..
* Number of selectors 10240
* pt2_n_tasks_max 2
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.7744565631584831
Summary at N_det = 10240
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -247.33992424
# PT2 -0.18950291 0.00038248
# rPT2 -0.18194165 0.00036722
#
# E+PT2 -247.52942716 0.00038248
# E+rPT2 -247.52186589 0.00036722
# ============ =============================
N_det = 10240
N_states = 1
* State 1
< S^2 > = 1.225407470703942E-002
E = -247.339924241827
Variance = 0.952363290911627 +/- 2.334845175567428E-003
PT norm = 0.203859646823708 +/- 2.345074697976468E-004
PT2 = -0.189502914431494 +/- 3.824829815560153E-004
rPT2 = -0.181941646030105 +/- 3.672217044870875E-004
E+PT2 = -247.529427156258 +/- 3.824829815560153E-004
E+rPT2 = -247.521865887857 +/- 3.672217044870875E-004
-----
Energy components
=================
State 1
---------
Vnn = 206.521977569841
Ven = -988.872739774856
Vee = 287.862956698400
Vecp = 0.000000000000000E+000
T = 247.147881264789
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2148 -247.58724189
-0.2535 -247.58406453
-0.2966 -247.58116471
-0.3400 -247.57749428
-0.3796 -247.57576107
-0.4194 -247.57376631
-0.4624 -247.56889574
=========== ===================
* Number of unique alpha determinants 4242
* Number of unique beta determinants 4242
.. >>>>> [ RES MEM : 2.990456 GB ] [ VIRT MEM : 12.589569 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 117.000266 s ] [ CPU TIME: 7921.953681 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) 0.5109606310725212E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -247.3399242418 0.012254 0.995E-02
1 -247.3767892867 0.008925 0.185E-03
2 -247.3773026014 0.008896 0.912E-05
3 -247.3773285090 0.008927 0.515E-06
4 -247.3773300872 0.008918 0.318E-07
5 -247.3773301816 0.008918 0.203E-08
6 -247.3773301876 0.008919 0.113E-09
7 -247.3773301879 0.008919 0.662E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.004913 GB ] [ VIRT MEM : 12.614979 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 117.146885 s ] [ CPU TIME: 7940.716521 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.996674 GB ] [ VIRT MEM : 12.599827 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 117.148265 s ] [ CPU TIME: 7940.899260 s ] <<<<< ..
* Energy of state 1 -247.3773301878882
* S^2 of state 1 0.8918950376223566E-02
* Saved determinants 20480
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.997047 GB ] [ VIRT MEM : 12.595921 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 121.479159 s ] [ CPU TIME: 8113.601035 s ] <<<<< ..
* Number of generators 20480
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.997120 GB ] [ VIRT MEM : 12.595921 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 121.487633 s ] [ CPU TIME: 8114.451466 s ] <<<<< ..
* Number of selectors 20480
* pt2_n_tasks_max 3
* PT2 Energy denominator -247.3773301878882
.. >>>>> [ RES MEM : 2.990166 GB ] [ VIRT MEM : 12.586895 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 121.494982 s ] [ CPU TIME: 8115.392608 s ] <<<<< ..
* Number of generators 20480
* Number of comb teeth 100
.. >>>>> [ RES MEM : 2.986454 GB ] [ VIRT MEM : 12.582989 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 121.497251 s ] [ CPU TIME: 8115.683554 s ] <<<<< ..
* Number of selectors 20480
* pt2_n_tasks_max 3
* Number of tasks 21120
* Number of fragmented tasks 320
* Number of threads for PT2 128
* Memory (Gb) 0.4043906912207603
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -247.535779 0.126E-02 0.851507 0.100E-01 0.032252 0.164E-03 6.1795
9 -247.536109 0.408E-03 0.851307 0.293E-02 0.032371 0.679E-04 7.4947
14 -247.536196 0.316E-03 0.851942 0.205E-02 0.032382 0.588E-04 8.9189
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
3.237544822742972E-002
-------
.. >>>>> [ RES MEM : 3.356674 GB ] [ VIRT MEM : 12.946636 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 131.413658 s ] [ CPU TIME: 9340.214700 s ] <<<<< ..
* Number of generators 20480
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.356674 GB ] [ VIRT MEM : 12.946636 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 131.415324 s ] [ CPU TIME: 9340.234625 s ] <<<<< ..
* Number of selectors 20480
* pt2_n_tasks_max 3
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8114708684857572
Summary at N_det = 20480
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -247.37733019
# PT2 -0.15881687 0.00024697
# rPT2 -0.15383635 0.00023922
#
# E+PT2 -247.53614705 0.00024697
# E+rPT2 -247.53116653 0.00023922
# ============ =============================
N_det = 20480
N_states = 1
* State 1
< S^2 > = 8.918950376223566E-003
E = -247.377330187888
Variance = 0.851512121388833 +/- 1.688919946120918E-003
PT norm = 0.179931787706980 +/- 1.166641423338593E-004
PT2 = -0.158816865648267 +/- 2.469658145115574E-004
rPT2 = -0.153836345024431 +/- 2.392209296875408E-004
E+PT2 = -247.536147053536 +/- 2.469658145115574E-004
E+rPT2 = -247.531166532913 +/- 2.392209296875408E-004
-----
Energy components
=================
State 1
---------
Vnn = 206.521977569841
Ven = -988.898418949557
Vee = 287.821249109737
Vecp = 0.000000000000000E+000
T = 247.177862082090
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1819 -247.58207427
-0.2148 -247.58463830
-0.2535 -247.58377490
-0.2966 -247.58194950
-0.3400 -247.57917464
-0.3796 -247.57758684
-0.4194 -247.57580227
=========== ===================
* Number of unique alpha determinants 7893
* Number of unique beta determinants 7893
.. >>>>> [ RES MEM : 3.359425 GB ] [ VIRT MEM : 12.946636 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 134.465760 s ] [ CPU TIME: 9482.452740 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) 0.9894644469022751E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -247.3773301879 0.008919 0.721E-02
1 -247.4058840283 0.006579 0.216E-03
2 -247.4063382176 0.006508 0.138E-04
3 -247.4063728799 0.006528 0.810E-06
4 -247.4063753761 0.006520 0.605E-07
5 -247.4063755561 0.006519 0.395E-08
6 -247.4063755685 0.006519 0.264E-09
7 -247.4063755692 0.006519 0.196E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.389149 GB ] [ VIRT MEM : 12.996941 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 134.822775 s ] [ CPU TIME: 9528.150571 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.372746 GB ] [ VIRT MEM : 12.966660 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 134.825401 s ] [ CPU TIME: 9528.490471 s ] <<<<< ..
* Energy of state 1 -247.4063755692464
* S^2 of state 1 0.6519471222060817E-02
* Saved determinants 40960
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 3.351696 GB ] [ VIRT MEM : 12.946636 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 140.071952 s ] [ CPU TIME: 9701.709535 s ] <<<<< ..
* Number of generators 40960
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.352188 GB ] [ VIRT MEM : 12.946636 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 140.088716 s ] [ CPU TIME: 9703.440083 s ] <<<<< ..
* Number of selectors 40960
* pt2_n_tasks_max 5
* PT2 Energy denominator -247.4063755692464
.. >>>>> [ RES MEM : 3.354206 GB ] [ VIRT MEM : 12.950371 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 140.100996 s ] [ CPU TIME: 9705.010640 s ] <<<<< ..
* Number of generators 40960
* Number of comb teeth 100
.. >>>>> [ RES MEM : 3.350475 GB ] [ VIRT MEM : 12.946636 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 140.103466 s ] [ CPU TIME: 9705.327547 s ] <<<<< ..
* Number of selectors 40960
* pt2_n_tasks_max 5
* Number of tasks 46695
* Number of fragmented tasks 4778
* Number of threads for PT2 128
* Memory (Gb) 0.7973814502358436
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -247.542519 0.230E-02 0.770134 0.140E-01 0.026036 0.377E-03 7.3838
8 -247.542852 0.752E-03 0.773227 0.495E-02 0.026094 0.132E-03 9.1050
10 -247.542634 0.604E-03 0.772128 0.352E-02 0.026054 0.116E-03 10.1459
13 -247.542662 0.516E-03 0.772211 0.323E-02 0.026058 0.931E-04 11.3075
15 -247.542843 0.524E-03 0.773270 0.367E-02 0.026089 0.863E-04 12.4251
19 -247.542468 0.408E-03 0.771122 0.255E-02 0.026024 0.728E-04 13.8363
22 -247.542325 0.414E-03 0.770484 0.265E-02 0.025997 0.725E-04 15.4249
27 -247.542434 0.398E-03 0.771716 0.262E-02 0.026000 0.655E-04 16.9221
29 -247.542501 0.377E-03 0.771762 0.246E-02 0.026019 0.629E-04 17.9983
32 -247.542476 0.329E-03 0.772013 0.221E-02 0.026005 0.540E-04 19.4099
35 -247.542550 0.293E-03 0.772644 0.201E-02 0.026014 0.474E-04 20.4730
40 -247.542596 0.278E-03 0.772178 0.190E-02 0.026038 0.448E-04 21.8074
43 -247.542538 0.252E-03 0.771433 0.179E-02 0.026037 0.403E-04 23.1406
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
2.605153910203833E-002
-------
.. >>>>> [ RES MEM : 3.826935 GB ] [ VIRT MEM : 13.405949 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 164.342762 s ] [ CPU TIME: 12753.755990 s ] <<<<< ..
* Number of generators 40960
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.826935 GB ] [ VIRT MEM : 13.405949 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 164.344542 s ] [ CPU TIME: 12753.766618 s ] <<<<< ..
* Number of selectors 40960
* pt2_n_tasks_max 5
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8388217732487752
Summary at N_det = 40960
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -247.40637557
# PT2 -0.13627113 0.00024362
# rPT2 -0.13281119 0.00023743
#
# E+PT2 -247.54264669 0.00024362
# E+rPT2 -247.53918676 0.00023743
# ============ =============================
N_det = 40960
N_states = 1
* State 1
< S^2 > = 6.519471222060817E-003
E = -247.406375569246
Variance = 0.772275540575610 +/- 1.683956151198491E-003
PT norm = 0.161404891815702 +/- 1.209980580286536E-004
PT2 = -0.136271125501393 +/- 2.436172907046888E-004
rPT2 = -0.132811189602281 +/- 2.374318262003617E-004
E+PT2 = -247.542646694748 +/- 2.436172907046888E-004
E+rPT2 = -247.539186758849 +/- 2.374318262003617E-004
-----
Energy components
=================
State 1
---------
Vnn = 206.521977569841
Ven = -988.896998355057
Vee = 287.762937402409
Vecp = 0.000000000000000E+000
T = 247.205707813561
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1538 -247.58984873
-0.1819 -247.58562216
-0.2148 -247.58577611
-0.2535 -247.58480058
-0.2966 -247.58319055
-0.3400 -247.58082361
-0.3796 -247.57931463
=========== ===================
* Number of unique alpha determinants 14594
* Number of unique beta determinants 14595
.. >>>>> [ RES MEM : 3.832367 GB ] [ VIRT MEM : 13.405949 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 167.561101 s ] [ CPU TIME: 12926.463733 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) 0.1914978474378586
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -247.4063755692 0.006519 0.531E-02
1 -247.4293432875 0.005404 0.294E-03
2 -247.4297407553 0.005404 0.311E-04
3 -247.4297999331 0.005448 0.184E-05
4 -247.4298054908 0.005452 0.149E-06
5 -247.4298059193 0.005453 0.115E-07
6 -247.4298059540 0.005453 0.961E-09
7 -247.4298059568 0.005454 0.750E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.906898 GB ] [ VIRT MEM : 13.505081 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 168.465582 s ] [ CPU TIME: 13041.499779 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.873955 GB ] [ VIRT MEM : 13.445503 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 168.470411 s ] [ CPU TIME: 13042.119631 s ] <<<<< ..
* Energy of state 1 -247.4298059568290
* S^2 of state 1 0.5453727456335124E-02
* Saved determinants 81920
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 3.835804 GB ] [ VIRT MEM : 13.405949 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 174.417510 s ] [ CPU TIME: 13219.244035 s ] <<<<< ..
* Number of generators 81920
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.835804 GB ] [ VIRT MEM : 13.405949 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 174.445617 s ] [ CPU TIME: 13222.515951 s ] <<<<< ..
* Number of selectors 81920
* pt2_n_tasks_max 9
* PT2 Energy denominator -247.4298059568290
.. >>>>> [ RES MEM : 3.847260 GB ] [ VIRT MEM : 13.415737 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 174.468924 s ] [ CPU TIME: 13225.497576 s ] <<<<< ..
* Number of generators 81920
* Number of comb teeth 100
.. >>>>> [ RES MEM : 3.847260 GB ] [ VIRT MEM : 13.415737 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 174.470937 s ] [ CPU TIME: 13225.753755 s ] <<<<< ..
* Number of selectors 81920
* pt2_n_tasks_max 9
* Number of tasks 95170
* Number of fragmented tasks 5653
* Number of threads for PT2 128
* Memory (Gb) 1.583362968266010
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -247.546452 0.953E-03 0.691631 0.417E-02 0.021168 0.198E-03 8.3005
4 -247.547764 0.160E-02 0.699092 0.961E-02 0.021407 0.280E-03 9.9800
5 -247.548705 0.157E-02 0.704534 0.939E-02 0.021568 0.272E-03 11.4353
6 -247.548692 0.127E-02 0.704105 0.771E-02 0.021591 0.214E-03 12.6128
7 -247.548821 0.107E-02 0.704926 0.650E-02 0.021605 0.181E-03 13.8780
8 -247.548826 0.968E-03 0.704513 0.628E-02 0.021613 0.156E-03 15.0875
9 -247.549174 0.932E-03 0.706673 0.587E-02 0.021673 0.155E-03 16.6929
12 -247.549187 0.705E-03 0.705495 0.461E-02 0.021705 0.113E-03 18.0850
14 -247.548913 0.606E-03 0.703286 0.399E-02 0.021675 0.987E-04 20.0254
18 -247.548872 0.575E-03 0.703050 0.392E-02 0.021671 0.915E-04 21.7462
20 -247.548796 0.606E-03 0.702935 0.434E-02 0.021649 0.920E-04 23.5990
23 -247.548700 0.506E-03 0.703298 0.352E-02 0.021613 0.813E-04 24.8587
25 -247.548677 0.459E-03 0.703115 0.328E-02 0.021609 0.705E-04 26.0198
27 -247.548703 0.432E-03 0.703524 0.307E-02 0.021609 0.670E-04 27.1449
28 -247.548795 0.432E-03 0.704444 0.312E-02 0.021614 0.663E-04 28.1594
30 -247.548745 0.409E-03 0.703944 0.295E-02 0.021609 0.636E-04 29.6858
32 -247.548644 0.380E-03 0.703177 0.276E-02 0.021594 0.583E-04 30.8279
34 -247.548487 0.369E-03 0.701951 0.268E-02 0.021573 0.564E-04 32.0850
37 -247.548407 0.365E-03 0.701081 0.267E-02 0.021568 0.538E-04 33.2377
40 -247.548321 0.348E-03 0.700897 0.251E-02 0.021546 0.524E-04 34.6386
42 -247.548236 0.328E-03 0.700343 0.235E-02 0.021532 0.501E-04 35.8467
45 -247.548376 0.317E-03 0.701725 0.231E-02 0.021544 0.475E-04 37.5108
49 -247.548376 0.319E-03 0.701728 0.226E-02 0.021543 0.487E-04 38.9011
52 -247.548354 0.305E-03 0.701350 0.215E-02 0.021543 0.472E-04 40.4118
55 -247.548452 0.300E-03 0.702096 0.212E-02 0.021555 0.463E-04 41.4995
61 -247.548507 0.274E-03 0.702532 0.197E-02 0.021564 0.411E-04 42.8394
65 -247.548478 0.255E-03 0.702420 0.182E-02 0.021557 0.384E-04 44.0230
69 -247.548541 0.243E-03 0.702622 0.172E-02 0.021571 0.371E-04 45.0774
74 -247.548539 0.234E-03 0.702596 0.167E-02 0.021570 0.358E-04 46.6332
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
2.156822979187192E-002
-------
.. >>>>> [ RES MEM : 5.064987 GB ] [ VIRT MEM : 14.701622 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 222.434952 s ] [ CPU TIME: 19318.385925 s ] <<<<< ..
* Number of generators 81920
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.064987 GB ] [ VIRT MEM : 14.701622 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 222.437924 s ] [ CPU TIME: 19318.415596 s ] <<<<< ..
* Number of selectors 81920
* pt2_n_tasks_max 9
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8601254157857503
Summary at N_det = 81920
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -247.42980596
# PT2 -0.11871903 0.00022817
# rPT2 -0.11621253 0.00022335
#
# E+PT2 -247.54852498 0.00022817
# E+rPT2 -247.54601849 0.00022335
# ============ =============================
N_det = 81920
N_states = 1
* State 1
< S^2 > = 5.453727456335124E-003
E = -247.429805956829
Variance = 0.702498533000456 +/- 1.627024570163555E-003
PT norm = 0.146861260350958 +/- 1.189278377397649E-004
PT2 = -0.118719028010846 +/- 2.281667075006988E-004
rPT2 = -0.116212529470531 +/- 2.233494551285958E-004
E+PT2 = -247.548524984840 +/- 2.281667075006988E-004
E+rPT2 = -247.546018486300 +/- 2.233494551285958E-004
-----
Energy components
=================
State 1
---------
Vnn = 206.521977569841
Ven = -988.889944073179
Vee = 287.710792331790
Vecp = 0.000000000000000E+000
T = 247.227368214719
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1328 -247.59384960
-0.1538 -247.59172223
-0.1819 -247.58816268
-0.2148 -247.58736824
-0.2535 -247.58617186
-0.2966 -247.58459096
-0.3400 -247.58243676
=========== ===================
* Number of unique alpha determinants 25753
* Number of unique beta determinants 25754
.. >>>>> [ RES MEM : 5.080276 GB ] [ VIRT MEM : 14.702854 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 244.812994 s ] [ CPU TIME: 19537.851345 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) 0.3648167960345745
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -247.4298059568 0.005454 0.411E-02
1 -247.4488862531 0.004947 0.311E-03
2 -247.4492388117 0.004995 0.260E-04
3 -247.4492949670 0.005051 0.147E-05
4 -247.4492998243 0.005067 0.191E-06
5 -247.4493003878 0.005074 0.209E-07
6 -247.4493004542 0.005078 0.230E-08
7 -247.4493004611 0.005080 0.255E-09
8 -247.4493004619 0.005080 0.304E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 5.231972 GB ] [ VIRT MEM : 14.899643 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 404.896519 s ] [ CPU TIME: 19998.432232 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.158707 GB ] [ VIRT MEM : 14.781471 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 404.906835 s ] [ CPU TIME: 19999.750752 s ] <<<<< ..
* Energy of state 1 -247.4493004618935
* S^2 of state 1 0.5080341490837924E-02
* Saved determinants 163840
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 5.073761 GB ] [ VIRT MEM : 14.702854 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 410.029369 s ] [ CPU TIME: 20162.755227 s ] <<<<< ..
* Number of generators 163840
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.076618 GB ] [ VIRT MEM : 14.704086 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 410.134950 s ] [ CPU TIME: 20176.267709 s ] <<<<< ..
* Number of selectors 163840
* pt2_n_tasks_max 17
* PT2 Energy denominator -247.4493004618935
.. >>>>> [ RES MEM : 5.098370 GB ] [ VIRT MEM : 14.724602 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 410.182556 s ] [ CPU TIME: 20182.361743 s ] <<<<< ..
* Number of generators 163840
* Number of comb teeth 100
.. >>>>> [ RES MEM : 5.098370 GB ] [ VIRT MEM : 14.724602 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 410.184949 s ] [ CPU TIME: 20182.666415 s ] <<<<< ..
* Number of selectors 163840
* pt2_n_tasks_max 17
* Number of tasks 187587
* Number of fragmented tasks 6477
* Number of threads for PT2 128
* Memory (Gb) 3.155326004326343
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -247.551090 0.284E-02 0.622875 0.223E-01 0.017780 0.381E-03 31.9451
4 -247.551192 0.190E-02 0.623300 0.156E-01 0.017807 0.232E-03 37.2579
5 -247.551588 0.152E-02 0.626143 0.121E-01 0.017865 0.196E-03 42.2161
6 -247.551228 0.127E-02 0.621984 0.104E-01 0.017853 0.159E-03 46.4981
7 -247.551724 0.118E-02 0.624975 0.916E-02 0.017942 0.167E-03 50.0411
8 -247.551406 0.103E-02 0.623216 0.782E-02 0.017883 0.153E-03 53.4551
9 -247.551526 0.934E-03 0.623865 0.720E-02 0.017906 0.137E-03 57.7808
10 -247.551782 0.856E-03 0.625777 0.652E-02 0.017936 0.125E-03 58.9622
12 -247.551642 0.690E-03 0.625826 0.515E-02 0.017894 0.105E-03 61.7567
13 -247.551481 0.656E-03 0.625032 0.481E-02 0.017865 0.101E-03 63.6830
14 -247.551348 0.618E-03 0.624599 0.463E-02 0.017830 0.952E-04 66.0571
15 -247.551349 0.589E-03 0.624590 0.436E-02 0.017833 0.912E-04 69.1694
17 -247.551277 0.525E-03 0.624529 0.372E-02 0.017810 0.863E-04 70.2251
18 -247.551258 0.476E-03 0.624427 0.345E-02 0.017805 0.750E-04 72.2982
19 -247.551442 0.487E-03 0.625765 0.353E-02 0.017832 0.758E-04 75.0082
20 -247.551694 0.491E-03 0.627735 0.361E-02 0.017864 0.747E-04 77.2725
21 -247.551656 0.469E-03 0.627379 0.345E-02 0.017859 0.712E-04 78.6577
22 -247.551798 0.448E-03 0.628671 0.326E-02 0.017874 0.691E-04 80.0128
23 -247.551870 0.434E-03 0.629133 0.314E-02 0.017885 0.669E-04 81.3869
24 -247.551905 0.417E-03 0.629479 0.303E-02 0.017890 0.642E-04 82.8652
25 -247.552018 0.414E-03 0.630218 0.293E-02 0.017907 0.650E-04 84.1383
26 -247.551997 0.398E-03 0.630046 0.282E-02 0.017905 0.624E-04 85.5922
27 -247.552052 0.387E-03 0.630523 0.276E-02 0.017912 0.605E-04 86.7106
28 -247.552054 0.402E-03 0.630198 0.288E-02 0.017921 0.622E-04 88.9301
29 -247.552084 0.388E-03 0.630588 0.281E-02 0.017922 0.600E-04 91.2511
30 -247.552008 0.383E-03 0.629918 0.279E-02 0.017914 0.585E-04 93.7541
31 -247.551983 0.372E-03 0.629635 0.271E-02 0.017912 0.561E-04 95.2028
32 -247.551986 0.360E-03 0.629572 0.262E-02 0.017914 0.543E-04 96.7991
34 -247.551910 0.373E-03 0.628855 0.272E-02 0.017908 0.563E-04 99.3428
36 -247.551937 0.353E-03 0.628934 0.260E-02 0.017913 0.532E-04 101.4299
37 -247.551907 0.345E-03 0.628942 0.253E-02 0.017904 0.525E-04 102.8758
39 -247.552012 0.332E-03 0.630063 0.252E-02 0.017911 0.496E-04 104.2457
41 -247.552105 0.326E-03 0.630419 0.247E-02 0.017931 0.498E-04 107.5166
42 -247.552283 0.365E-03 0.631689 0.273E-02 0.017956 0.548E-04 109.2244
43 -247.552281 0.356E-03 0.631772 0.266E-02 0.017953 0.535E-04 110.2750
44 -247.552309 0.341E-03 0.632000 0.254E-02 0.017957 0.509E-04 112.2618
47 -247.552403 0.324E-03 0.632342 0.239E-02 0.017977 0.492E-04 114.0634
48 -247.552388 0.315E-03 0.632056 0.227E-02 0.017979 0.481E-04 115.1404
49 -247.552356 0.309E-03 0.632091 0.224E-02 0.017969 0.476E-04 116.1415
50 -247.552332 0.304E-03 0.631904 0.220E-02 0.017967 0.467E-04 117.6339
52 -247.552256 0.294E-03 0.631105 0.214E-02 0.017961 0.450E-04 119.7458
55 -247.552321 0.289E-03 0.631554 0.213E-02 0.017971 0.433E-04 121.9699
58 -247.552394 0.279E-03 0.632274 0.209E-02 0.017978 0.410E-04 123.5887
61 -247.552597 0.298E-03 0.633895 0.223E-02 0.018004 0.430E-04 125.2404
62 -247.552589 0.293E-03 0.633790 0.219E-02 0.018004 0.423E-04 126.5096
64 -247.552515 0.297E-03 0.633171 0.225E-02 0.017995 0.421E-04 128.2066
68 -247.552494 0.296E-03 0.633058 0.228E-02 0.017991 0.412E-04 129.8512
71 -247.552571 0.296E-03 0.633494 0.224E-02 0.018004 0.420E-04 132.1926
74 -247.552597 0.288E-03 0.633605 0.217E-02 0.018010 0.411E-04 133.7040
75 -247.552649 0.287E-03 0.633992 0.217E-02 0.018017 0.408E-04 135.8516
78 -247.552729 0.288E-03 0.634583 0.218E-02 0.018028 0.410E-04 137.3057
81 -247.552779 0.274E-03 0.634876 0.208E-02 0.018037 0.389E-04 138.3798
82 -247.552770 0.271E-03 0.634854 0.205E-02 0.018035 0.385E-04 139.4395
85 -247.552852 0.267E-03 0.635467 0.202E-02 0.018046 0.379E-04 141.4271
87 -247.552819 0.262E-03 0.635186 0.198E-02 0.018042 0.373E-04 142.5772
89 -247.552855 0.259E-03 0.635450 0.195E-02 0.018047 0.367E-04 143.9272
92 -247.552887 0.254E-03 0.635449 0.190E-02 0.018057 0.364E-04 145.3072
94 -247.552916 0.249E-03 0.635627 0.187E-02 0.018062 0.358E-04 146.5271
96 -247.552900 0.246E-03 0.635635 0.182E-02 0.018058 0.357E-04 147.6433
98 -247.552939 0.247E-03 0.635901 0.183E-02 0.018063 0.360E-04 148.7324
100 -247.552982 0.244E-03 0.636159 0.180E-02 0.018070 0.357E-04 149.8604
103 -247.553030 0.242E-03 0.636488 0.179E-02 0.018078 0.352E-04 151.5440
105 -247.553075 0.244E-03 0.636876 0.182E-02 0.018083 0.353E-04 152.5592
107 -247.553090 0.243E-03 0.637032 0.182E-02 0.018084 0.348E-04 154.0992
110 -247.553090 0.236E-03 0.636986 0.177E-02 0.018085 0.339E-04 155.2633
113 -247.553065 0.237E-03 0.636779 0.180E-02 0.018082 0.334E-04 156.6677
115 -247.553069 0.233E-03 0.636819 0.177E-02 0.018082 0.330E-04 158.6172
120 -247.553133 0.234E-03 0.637303 0.177E-02 0.018090 0.331E-04 160.0093
123 -247.553204 0.233E-03 0.637763 0.176E-02 0.018101 0.330E-04 161.7025
124 -247.553228 0.233E-03 0.637970 0.176E-02 0.018104 0.328E-04 162.9168
126 -247.553235 0.229E-03 0.637996 0.173E-02 0.018105 0.323E-04 164.7888
131 -247.553275 0.224E-03 0.638278 0.170E-02 0.018111 0.317E-04 166.6939
134 -247.553258 0.225E-03 0.638172 0.171E-02 0.018108 0.317E-04 167.7361
136 -247.553332 0.229E-03 0.638717 0.173E-02 0.018119 0.323E-04 168.7579
137 -247.553315 0.228E-03 0.638635 0.172E-02 0.018116 0.322E-04 170.0663
142 -247.553340 0.223E-03 0.638697 0.169E-02 0.018121 0.316E-04 171.9928
145 -247.553297 0.219E-03 0.638345 0.166E-02 0.018116 0.310E-04 173.3608
147 -247.553254 0.218E-03 0.638072 0.165E-02 0.018109 0.310E-04 174.6112
149 -247.553222 0.217E-03 0.637826 0.164E-02 0.018105 0.307E-04 175.6666
151 -247.553165 0.218E-03 0.637416 0.164E-02 0.018097 0.309E-04 177.1901
154 -247.553210 0.214E-03 0.637693 0.161E-02 0.018104 0.304E-04 178.3533
156 -247.553202 0.211E-03 0.637644 0.159E-02 0.018103 0.300E-04 179.5372
159 -247.553238 0.215E-03 0.637844 0.161E-02 0.018109 0.306E-04 180.6214
160 -247.553241 0.214E-03 0.637893 0.160E-02 0.018109 0.304E-04 181.8067
163 -247.553194 0.206E-03 0.637589 0.155E-02 0.018101 0.292E-04 183.2932
167 -247.553214 0.203E-03 0.637737 0.153E-02 0.018104 0.287E-04 184.5645
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.810266349044966E-002
-------
.. >>>>> [ RES MEM : 7.073986 GB ] [ VIRT MEM : 16.818211 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 595.766843 s ] [ CPU TIME: 43820.718497 s ] <<<<< ..
* Number of generators 163840
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.073986 GB ] [ VIRT MEM : 16.818211 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 595.770196 s ] [ CPU TIME: 43820.755342 s ] <<<<< ..
* Number of selectors 163840
* pt2_n_tasks_max 17
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8779535166700903
Summary at N_det = 163840
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -247.44930046
# PT2 -0.10389864 0.00020255
# rPT2 -0.10205124 0.00019895
#
# E+PT2 -247.55319910 0.00020255
# E+rPT2 -247.55135170 0.00019895
# ============ =============================
N_det = 163840
N_states = 1
* State 1
< S^2 > = 5.080341490837924E-003
E = -247.449300461894
Variance = 0.637591639725952 +/- 1.526039138456913E-003
PT norm = 0.134546138890901 +/- 1.063255921872838E-004
PT2 = -0.103898640692207 +/- 2.025480616872888E-004
rPT2 = -0.102051241410175 +/- 1.989465983645261E-004
E+PT2 = -247.553199102586 +/- 2.025480616872888E-004
E+rPT2 = -247.551351703304 +/- 1.989465983645261E-004
-----
Energy components
=================
State 1
---------
Vnn = 206.521977569841
Ven = -988.898758669662
Vee = 287.672880299356
Vecp = 0.000000000000000E+000
T = 247.254600338572
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1162 -247.58978475
-0.1328 -247.59185363
-0.1538 -247.59138884
-0.1819 -247.58902286
-0.2148 -247.58815759
-0.2535 -247.58701366
-0.2966 -247.58555555
=========== ===================
* Number of unique alpha determinants 44986
* Number of unique beta determinants 44986
.. >>>>> [ RES MEM : 5.359085 GB ] [ VIRT MEM : 14.868763 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 642.876281 s ] [ CPU TIME: 44088.057286 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) 0.6952564828097820
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -247.4493004619 0.005080 0.331E-02
1 -247.4656767213 0.004739 0.299E-03
2 -247.4659906531 0.004797 0.228E-04
3 -247.4660420406 0.004855 0.189E-05
4 -247.4660482449 0.004883 0.315E-06
5 -247.4660492230 0.004895 0.455E-07
6 -247.4660493690 0.004901 0.642E-08
7 -247.4660493888 0.004904 0.823E-09
8 -247.4660493913 0.004904 0.113E-09
9 -247.4660493917 0.004904 0.160E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 5.672737 GB ] [ VIRT MEM : 15.260864 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1089.849073 s ] [ CPU TIME: 44936.641206 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.355331 GB ] [ VIRT MEM : 14.868763 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1089.884627 s ] [ CPU TIME: 44941.191780 s ] <<<<< ..
* Energy of state 1 -247.4660493916753
* S^2 of state 1 0.4904408572843047E-02
* Saved determinants 327680
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 5.346169 GB ] [ VIRT MEM : 14.868763 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1097.092193 s ] [ CPU TIME: 45130.299933 s ] <<<<< ..
* Number of generators 327680
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.348381 GB ] [ VIRT MEM : 14.866264 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1097.321457 s ] [ CPU TIME: 45157.279509 s ] <<<<< ..
* Number of selectors 327680
* pt2_n_tasks_max 33
* PT2 Energy denominator -247.4660493916753
.. >>>>> [ RES MEM : 5.384319 GB ] [ VIRT MEM : 14.903812 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1097.431926 s ] [ CPU TIME: 45171.414189 s ] <<<<< ..
* Number of generators 327680
* Number of comb teeth 100
.. >>>>> [ RES MEM : 5.384327 GB ] [ VIRT MEM : 14.903812 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1097.460350 s ] [ CPU TIME: 45175.055099 s ] <<<<< ..
* Number of selectors 327680
* pt2_n_tasks_max 33
* Number of tasks 366340
* Number of fragmented tasks 7271
* Number of threads for PT2 128
* Memory (Gb) 6.299252076447010
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -247.558778 0.136E-02 0.586235 0.324E-02 0.015619 0.382E-03 71.3473
4 -247.558549 0.914E-03 0.585442 0.204E-02 0.015578 0.253E-03 82.6676
5 -247.558261 0.730E-03 0.584106 0.181E-02 0.015519 0.199E-03 91.8796
6 -247.558248 0.584E-03 0.585496 0.173E-02 0.015479 0.165E-03 101.3672
7 -247.558333 0.484E-03 0.586544 0.178E-02 0.015481 0.139E-03 108.0476
8 -247.558213 0.435E-03 0.585133 0.249E-02 0.015471 0.123E-03 116.6333
9 -247.557591 0.718E-03 0.580650 0.510E-02 0.015386 0.133E-03 124.8325
10 -247.557249 0.730E-03 0.577194 0.580E-02 0.015361 0.117E-03 126.7033
11 -247.557605 0.758E-03 0.579116 0.588E-02 0.015425 0.116E-03 128.6948
12 -247.557445 0.714E-03 0.578368 0.546E-02 0.015387 0.111E-03 133.4146
13 -247.557168 0.701E-03 0.576064 0.548E-02 0.015354 0.105E-03 136.2794
14 -247.557318 0.653E-03 0.576815 0.502E-02 0.015381 0.998E-04 141.6501
15 -247.557640 0.671E-03 0.580597 0.559E-02 0.015394 0.962E-04 145.0640
17 -247.557161 0.698E-03 0.576649 0.575E-02 0.015335 0.963E-04 147.8283
18 -247.556875 0.693E-03 0.574698 0.548E-02 0.015292 0.100E-03 151.1157
19 -247.556711 0.676E-03 0.573301 0.537E-02 0.015273 0.966E-04 157.8809
20 -247.557108 0.722E-03 0.576688 0.584E-02 0.015322 0.101E-03 162.2360
21 -247.556786 0.759E-03 0.574538 0.605E-02 0.015271 0.108E-03 164.1954
22 -247.556893 0.731E-03 0.575053 0.579E-02 0.015291 0.104E-03 165.2068
23 -247.556651 0.740E-03 0.573241 0.582E-02 0.015258 0.105E-03 166.9790
24 -247.556698 0.708E-03 0.573457 0.557E-02 0.015265 0.101E-03 171.5352
26 -247.556764 0.658E-03 0.573459 0.514E-02 0.015283 0.958E-04 173.6838
27 -247.556728 0.640E-03 0.573301 0.502E-02 0.015275 0.923E-04 178.1893
28 -247.556893 0.639E-03 0.574508 0.499E-02 0.015298 0.918E-04 182.1572
29 -247.556850 0.631E-03 0.574296 0.493E-02 0.015288 0.905E-04 186.6875
30 -247.556918 0.613E-03 0.574706 0.478E-02 0.015300 0.882E-04 190.4276
32 -247.556940 0.573E-03 0.574913 0.444E-02 0.015303 0.825E-04 195.2800
33 -247.557014 0.560E-03 0.575412 0.433E-02 0.015314 0.808E-04 196.6045
34 -247.556962 0.546E-03 0.575217 0.420E-02 0.015302 0.792E-04 199.9795
35 -247.557123 0.543E-03 0.576377 0.416E-02 0.015326 0.790E-04 202.6847
36 -247.557100 0.528E-03 0.576200 0.405E-02 0.015324 0.768E-04 203.9136
37 -247.557019 0.513E-03 0.575484 0.395E-02 0.015314 0.738E-04 205.4312
38 -247.557020 0.499E-03 0.575702 0.385E-02 0.015310 0.720E-04 206.7527
40 -247.556941 0.488E-03 0.575130 0.376E-02 0.015300 0.705E-04 210.0426
41 -247.556971 0.477E-03 0.575324 0.367E-02 0.015305 0.689E-04 214.0137
42 -247.556999 0.461E-03 0.575411 0.353E-02 0.015312 0.669E-04 216.1602
43 -247.557088 0.459E-03 0.575981 0.349E-02 0.015326 0.669E-04 218.5554
44 -247.557078 0.440E-03 0.575804 0.337E-02 0.015327 0.641E-04 220.0374
46 -247.557090 0.433E-03 0.575735 0.330E-02 0.015332 0.633E-04 222.7863
47 -247.556945 0.438E-03 0.574631 0.337E-02 0.015312 0.633E-04 224.6972
48 -247.556973 0.430E-03 0.574658 0.330E-02 0.015319 0.624E-04 227.2801
50 -247.557123 0.424E-03 0.575652 0.322E-02 0.015343 0.620E-04 229.8581
51 -247.557118 0.416E-03 0.575682 0.315E-02 0.015341 0.608E-04 231.2076
52 -247.557082 0.412E-03 0.575615 0.313E-02 0.015332 0.604E-04 233.2451
54 -247.557120 0.402E-03 0.575842 0.311E-02 0.015340 0.584E-04 235.2988
55 -247.557218 0.394E-03 0.576571 0.301E-02 0.015353 0.576E-04 236.7993
56 -247.557287 0.393E-03 0.576980 0.298E-02 0.015365 0.578E-04 238.2454
58 -247.557206 0.387E-03 0.576461 0.295E-02 0.015353 0.564E-04 239.9198
60 -247.557276 0.380E-03 0.577114 0.290E-02 0.015360 0.550E-04 241.1312
61 -247.557247 0.372E-03 0.576902 0.285E-02 0.015356 0.540E-04 243.3362
62 -247.557276 0.367E-03 0.576916 0.280E-02 0.015364 0.537E-04 244.7308
63 -247.557417 0.388E-03 0.577909 0.293E-02 0.015385 0.567E-04 246.6528
65 -247.557468 0.379E-03 0.578266 0.286E-02 0.015392 0.552E-04 251.7758
71 -247.557656 0.377E-03 0.579989 0.285E-02 0.015412 0.548E-04 253.7831
73 -247.557602 0.370E-03 0.579675 0.279E-02 0.015402 0.539E-04 257.5636
75 -247.557589 0.367E-03 0.579537 0.275E-02 0.015400 0.537E-04 259.1307
76 -247.557612 0.363E-03 0.579649 0.272E-02 0.015405 0.532E-04 260.3425
77 -247.557545 0.364E-03 0.579108 0.274E-02 0.015397 0.532E-04 261.6447
78 -247.557556 0.360E-03 0.579204 0.270E-02 0.015397 0.525E-04 262.9892
80 -247.557631 0.348E-03 0.579670 0.260E-02 0.015410 0.508E-04 266.6534
83 -247.557541 0.342E-03 0.578952 0.257E-02 0.015397 0.498E-04 268.3604
84 -247.557524 0.338E-03 0.578751 0.255E-02 0.015397 0.492E-04 269.6232
85 -247.557508 0.335E-03 0.578712 0.252E-02 0.015393 0.488E-04 270.7383
87 -247.557438 0.332E-03 0.578100 0.250E-02 0.015385 0.481E-04 273.9303
89 -247.557516 0.321E-03 0.578814 0.243E-02 0.015393 0.466E-04 275.2525
91 -247.557543 0.319E-03 0.578815 0.241E-02 0.015401 0.467E-04 277.7037
93 -247.557585 0.317E-03 0.578982 0.238E-02 0.015410 0.465E-04 280.7958
96 -247.557594 0.319E-03 0.579086 0.240E-02 0.015410 0.466E-04 282.3888
97 -247.557629 0.313E-03 0.579476 0.238E-02 0.015412 0.452E-04 284.2241
100 -247.557598 0.306E-03 0.579236 0.232E-02 0.015408 0.442E-04 286.2891
103 -247.557578 0.299E-03 0.579163 0.227E-02 0.015404 0.434E-04 288.8052
104 -247.557559 0.292E-03 0.579027 0.223E-02 0.015401 0.421E-04 290.3720
105 -247.557533 0.290E-03 0.578827 0.221E-02 0.015397 0.419E-04 292.2474
107 -247.557510 0.286E-03 0.578739 0.218E-02 0.015392 0.414E-04 293.4345
110 -247.557528 0.282E-03 0.578816 0.214E-02 0.015396 0.407E-04 295.0241
111 -247.557543 0.279E-03 0.578884 0.212E-02 0.015399 0.405E-04 296.9786
113 -247.557503 0.277E-03 0.578624 0.210E-02 0.015392 0.401E-04 298.4987
114 -247.557505 0.275E-03 0.578644 0.208E-02 0.015392 0.398E-04 300.0254
115 -247.557551 0.276E-03 0.578972 0.209E-02 0.015399 0.400E-04 301.9690
119 -247.557551 0.272E-03 0.578958 0.206E-02 0.015399 0.395E-04 303.0323
120 -247.557539 0.270E-03 0.578813 0.204E-02 0.015399 0.392E-04 304.8097
122 -247.557537 0.269E-03 0.578890 0.205E-02 0.015397 0.388E-04 306.0475
123 -247.557526 0.267E-03 0.578802 0.203E-02 0.015395 0.385E-04 308.8071
124 -247.557565 0.266E-03 0.579221 0.203E-02 0.015398 0.383E-04 310.2709
125 -247.557571 0.264E-03 0.579275 0.201E-02 0.015399 0.380E-04 311.6850
126 -247.557564 0.262E-03 0.579186 0.200E-02 0.015398 0.377E-04 313.5006
128 -247.557559 0.259E-03 0.579139 0.197E-02 0.015398 0.372E-04 315.4304
131 -247.557507 0.257E-03 0.578773 0.196E-02 0.015390 0.369E-04 316.7398
133 -247.557481 0.257E-03 0.578566 0.196E-02 0.015387 0.368E-04 317.8720
135 -247.557532 0.256E-03 0.578939 0.196E-02 0.015394 0.366E-04 319.3544
136 -247.557582 0.259E-03 0.579350 0.198E-02 0.015400 0.369E-04 320.3857
137 -247.557596 0.258E-03 0.579486 0.197E-02 0.015401 0.367E-04 322.4033
139 -247.557609 0.257E-03 0.579482 0.197E-02 0.015405 0.364E-04 324.0841
142 -247.557619 0.252E-03 0.579564 0.193E-02 0.015407 0.358E-04 326.2969
143 -247.557595 0.252E-03 0.579413 0.193E-02 0.015403 0.358E-04 327.5613
144 -247.557597 0.249E-03 0.579441 0.191E-02 0.015403 0.355E-04 329.7796
147 -247.557617 0.245E-03 0.579535 0.187E-02 0.015407 0.349E-04 331.2744
149 -247.557603 0.242E-03 0.579400 0.185E-02 0.015405 0.344E-04 334.9960
152 -247.557634 0.241E-03 0.579606 0.184E-02 0.015410 0.344E-04 336.5834
154 -247.557621 0.238E-03 0.579493 0.182E-02 0.015408 0.340E-04 339.2382
155 -247.557632 0.237E-03 0.579592 0.181E-02 0.015410 0.338E-04 340.5372
156 -247.557665 0.238E-03 0.579849 0.181E-02 0.015414 0.338E-04 342.3771
157 -247.557681 0.237E-03 0.580005 0.181E-02 0.015416 0.337E-04 343.6141
160 -247.557705 0.232E-03 0.580140 0.177E-02 0.015420 0.330E-04 345.5583
161 -247.557671 0.233E-03 0.579869 0.178E-02 0.015415 0.332E-04 346.7235
163 -247.557665 0.230E-03 0.579762 0.176E-02 0.015416 0.328E-04 348.3545
165 -247.557662 0.228E-03 0.579737 0.174E-02 0.015416 0.324E-04 350.0215
167 -247.557706 0.230E-03 0.580074 0.176E-02 0.015422 0.326E-04 351.6281
169 -247.557644 0.230E-03 0.579626 0.176E-02 0.015413 0.325E-04 353.0885
170 -247.557653 0.229E-03 0.579665 0.175E-02 0.015415 0.323E-04 354.1247
171 -247.557637 0.228E-03 0.579539 0.174E-02 0.015412 0.322E-04 355.6603
172 -247.557631 0.227E-03 0.579475 0.174E-02 0.015412 0.320E-04 357.6316
175 -247.557604 0.228E-03 0.579225 0.174E-02 0.015409 0.322E-04 359.4163
176 -247.557625 0.227E-03 0.579382 0.174E-02 0.015412 0.321E-04 361.0838
179 -247.557600 0.224E-03 0.579205 0.172E-02 0.015408 0.316E-04 362.4034
181 -247.557626 0.222E-03 0.579377 0.170E-02 0.015412 0.313E-04 364.0041
182 -247.557614 0.221E-03 0.579291 0.170E-02 0.015410 0.312E-04 365.1020
185 -247.557581 0.219E-03 0.579030 0.168E-02 0.015406 0.309E-04 366.6234
186 -247.557541 0.208E-03 0.578702 0.159E-02 0.015401 0.294E-04 367.6580
188 -247.557545 0.206E-03 0.578749 0.158E-02 0.015401 0.291E-04 368.8935
190 -247.557528 0.204E-03 0.578626 0.156E-02 0.015398 0.288E-04 370.0969
192 -247.557485 0.204E-03 0.578304 0.156E-02 0.015392 0.289E-04 371.3249
193 -247.557483 0.203E-03 0.578252 0.156E-02 0.015393 0.287E-04 372.3661
194 -247.557495 0.203E-03 0.578363 0.156E-02 0.015394 0.286E-04 373.9259
195 -247.557483 0.202E-03 0.578262 0.155E-02 0.015392 0.285E-04 375.2950
198 -247.557439 0.203E-03 0.577937 0.156E-02 0.015386 0.286E-04 377.7234
203 -247.557406 0.200E-03 0.577613 0.154E-02 0.015383 0.280E-04 379.7494
206 -247.557429 0.197E-03 0.577825 0.152E-02 0.015385 0.275E-04 385.9309
216 -247.557438 0.189E-03 0.577895 0.146E-02 0.015387 0.265E-04 387.4734
218 -247.557420 0.183E-03 0.577801 0.142E-02 0.015383 0.255E-04 388.7380
221 -247.557429 0.181E-03 0.577870 0.140E-02 0.015384 0.252E-04 391.1188
223 -247.557440 0.179E-03 0.577942 0.139E-02 0.015386 0.250E-04 392.2736
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.538515357801462E-002
-------
.. >>>>> [ RES MEM : 5.622696 GB ] [ VIRT MEM : 15.121288 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1492.349009 s ] [ CPU TIME: 95469.308532 s ] <<<<< ..
* Number of generators 327680
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.622696 GB ] [ VIRT MEM : 15.121288 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1492.356169 s ] [ CPU TIME: 95469.315586 s ] <<<<< ..
* Number of selectors 327680
* pt2_n_tasks_max 33
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8929717724546142
Summary at N_det = 327680
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -247.46604939
# PT2 -0.09138041 0.00017885
# rPT2 -0.08999581 0.00017614
#
# E+PT2 -247.55742980 0.00017885
# E+rPT2 -247.55604520 0.00017614
# ============ =============================
N_det = 327680
N_states = 1
* State 1
< S^2 > = 4.904408572843047E-003
E = -247.466049391675
Variance = 0.577841097138268 +/- 1.391123153045741E-003
PT norm = 0.124036904097186 +/- 1.003101936340557E-004
PT2 = -9.138040752586740E-002 +/- 1.788531206134533E-004
rPT2 = -8.999580819540358E-002 +/- 1.761431314838617E-004
E+PT2 = -247.557429799201 +/- 1.788531206134533E-004
E+rPT2 = -247.556045199871 +/- 1.761431314838617E-004
-----
Energy components
=================
State 1
---------
Vnn = 206.521977569841
Ven = -988.909186127311
Vee = 287.640248113787
Vecp = 0.000000000000000E+000
T = 247.280911052008
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1021 -247.59108293
-0.1162 -247.59041958
-0.1328 -247.59142550
-0.1538 -247.59126125
-0.1819 -247.58954648
-0.2148 -247.58872321
-0.2535 -247.58766284
=========== ===================
* Number of unique alpha determinants 77917
* Number of unique beta determinants 77921
.. >>>>> [ RES MEM : 5.882782 GB ] [ VIRT MEM : 15.373314 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1610.968893 s ] [ CPU TIME: 95769.241887 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) 1.327114500105381
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -247.4660493917 0.004904 0.282E-02
1 -247.4806941984 0.004693 0.252E-03
2 -247.4809783664 0.004736 0.159E-04
3 -247.4810194049 0.004800 0.248E-05
4 -247.4810272616 0.004828 0.416E-06
5 -247.4810287030 0.004838 0.738E-07
6 -247.4810289431 0.004843 0.117E-07
7 -247.4810289810 0.004846 0.174E-08
8 -247.4810289865 0.004847 0.265E-09
9 -247.4810289874 0.004847 0.415E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 6.518719 GB ] [ VIRT MEM : 16.157024 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2777.888239 s ] [ CPU TIME: 97590.976277 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.883919 GB ] [ VIRT MEM : 15.374298 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2777.947297 s ] [ CPU TIME: 97598.536248 s ] <<<<< ..
* Energy of state 1 -247.4810289873812
* S^2 of state 1 0.4847129734956587E-02
* Saved determinants 655360
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 5.871655 GB ] [ VIRT MEM : 15.373241 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2784.665345 s ] [ CPU TIME: 97769.231222 s ] <<<<< ..
* Number of generators 655360
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.851906 GB ] [ VIRT MEM : 15.339207 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2785.118326 s ] [ CPU TIME: 97823.712954 s ] <<<<< ..
* Number of selectors 655360
* pt2_n_tasks_max 66
* PT2 Energy denominator -247.4810289873812
.. >>>>> [ RES MEM : 5.926079 GB ] [ VIRT MEM : 15.414406 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2785.326267 s ] [ CPU TIME: 97850.324978 s ] <<<<< ..
* Number of generators 655360
* Number of comb teeth 100
.. >>>>> [ RES MEM : 5.926079 GB ] [ VIRT MEM : 15.414406 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2785.334559 s ] [ CPU TIME: 97851.387583 s ] <<<<< ..
* Number of selectors 655360
* pt2_n_tasks_max 66
* Number of tasks 732070
* Number of fragmented tasks 8100
* Number of threads for PT2 128
* Memory (Gb) 12.58717053830624
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -247.559442 0.199E-02 0.512236 0.175E-01 0.012772 0.237E-03 142.5659
4 -247.559198 0.136E-02 0.510835 0.118E-01 0.012717 0.172E-03 165.8398
5 -247.559548 0.108E-02 0.511970 0.885E-02 0.012796 0.157E-03 183.9688
6 -247.560892 0.164E-02 0.522608 0.129E-01 0.012969 0.229E-03 203.5689
7 -247.561185 0.141E-02 0.524436 0.109E-01 0.013017 0.200E-03 214.9826
8 -247.561306 0.122E-02 0.523664 0.933E-02 0.013065 0.180E-03 233.2701
9 -247.560735 0.121E-02 0.519814 0.914E-02 0.012972 0.178E-03 251.0884
10 -247.560974 0.111E-02 0.521740 0.847E-02 0.013002 0.160E-03 254.3955
11 -247.560787 0.102E-02 0.519600 0.779E-02 0.012995 0.148E-03 258.2004
12 -247.560569 0.957E-03 0.518086 0.722E-02 0.012965 0.139E-03 266.8481
13 -247.560587 0.881E-03 0.518651 0.668E-02 0.012960 0.128E-03 271.6094
14 -247.560754 0.835E-03 0.520152 0.636E-02 0.012976 0.120E-03 283.3801
15 -247.560844 0.785E-03 0.520186 0.596E-02 0.013000 0.113E-03 290.9896
16 -247.560484 0.830E-03 0.518076 0.611E-02 0.012939 0.122E-03 292.3394
17 -247.560399 0.795E-03 0.517602 0.583E-02 0.012924 0.116E-03 298.6269
18 -247.560434 0.749E-03 0.518042 0.551E-02 0.012924 0.110E-03 302.2624
19 -247.560581 0.735E-03 0.518184 0.539E-02 0.012965 0.109E-03 311.9323
20 -247.560834 0.742E-03 0.520075 0.546E-02 0.012998 0.108E-03 323.9802
21 -247.560619 0.741E-03 0.518305 0.552E-02 0.012971 0.107E-03 326.1591
22 -247.560772 0.721E-03 0.519773 0.546E-02 0.012985 0.104E-03 331.3538
23 -247.561253 0.843E-03 0.523247 0.629E-02 0.013054 0.121E-03 334.1753
24 -247.561448 0.837E-03 0.524547 0.618E-02 0.013085 0.122E-03 339.8278
25 -247.561381 0.805E-03 0.523817 0.597E-02 0.013080 0.117E-03 343.9049
26 -247.561240 0.788E-03 0.522663 0.585E-02 0.013062 0.114E-03 347.1963
27 -247.561280 0.759E-03 0.523366 0.567E-02 0.013060 0.110E-03 355.8086
28 -247.561262 0.731E-03 0.523666 0.547E-02 0.013050 0.106E-03 363.7232
29 -247.561501 0.745E-03 0.525780 0.569E-02 0.013079 0.106E-03 372.4335
30 -247.561528 0.720E-03 0.525883 0.550E-02 0.013084 0.103E-03 379.6774
31 -247.561409 0.707E-03 0.525049 0.538E-02 0.013066 0.101E-03 383.1503
32 -247.561146 0.729E-03 0.522878 0.559E-02 0.013035 0.103E-03 391.7007
33 -247.561148 0.706E-03 0.522633 0.543E-02 0.013040 0.996E-04 395.1887
34 -247.561162 0.688E-03 0.522545 0.532E-02 0.013046 0.962E-04 402.5707
35 -247.561078 0.673E-03 0.521760 0.522E-02 0.013037 0.938E-04 405.4262
36 -247.561220 0.669E-03 0.522686 0.516E-02 0.013058 0.936E-04 408.4674
37 -247.561165 0.646E-03 0.522070 0.503E-02 0.013055 0.897E-04 412.1923
38 -247.560968 0.659E-03 0.520621 0.511E-02 0.013027 0.916E-04 417.3880
40 -247.560696 0.646E-03 0.518178 0.505E-02 0.012998 0.886E-04 422.2557
41 -247.560727 0.631E-03 0.518530 0.494E-02 0.013000 0.865E-04 427.2051
42 -247.560764 0.620E-03 0.518856 0.485E-02 0.013005 0.847E-04 432.7322
43 -247.560947 0.633E-03 0.519972 0.487E-02 0.013036 0.883E-04 440.0157
44 -247.560942 0.621E-03 0.519549 0.482E-02 0.013044 0.853E-04 441.9737
45 -247.560878 0.610E-03 0.519052 0.474E-02 0.013036 0.838E-04 445.3719
47 -247.560878 0.584E-03 0.519287 0.455E-02 0.013030 0.800E-04 451.0008
48 -247.560946 0.575E-03 0.519897 0.450E-02 0.013037 0.787E-04 453.8896
49 -247.560923 0.564E-03 0.519727 0.441E-02 0.013034 0.771E-04 455.9429
50 -247.561019 0.557E-03 0.520440 0.436E-02 0.013046 0.762E-04 460.2772
51 -247.560937 0.552E-03 0.519732 0.431E-02 0.013036 0.755E-04 463.3986
52 -247.560994 0.544E-03 0.519937 0.423E-02 0.013048 0.751E-04 466.0685
53 -247.561034 0.551E-03 0.520134 0.433E-02 0.013057 0.750E-04 467.7479
54 -247.561029 0.540E-03 0.520218 0.425E-02 0.013054 0.737E-04 470.7510
55 -247.561027 0.530E-03 0.520238 0.417E-02 0.013055 0.723E-04 473.3172
56 -247.561038 0.521E-03 0.520238 0.409E-02 0.013058 0.711E-04 475.4326
58 -247.561181 0.524E-03 0.521216 0.409E-02 0.013078 0.716E-04 479.5154
60 -247.561159 0.509E-03 0.521056 0.397E-02 0.013075 0.698E-04 483.2181
61 -247.561207 0.503E-03 0.521410 0.392E-02 0.013081 0.689E-04 486.4615
63 -247.561232 0.486E-03 0.521720 0.377E-02 0.013080 0.669E-04 490.8666
64 -247.561276 0.480E-03 0.522024 0.372E-02 0.013087 0.662E-04 491.9329
67 -247.561254 0.459E-03 0.521691 0.355E-02 0.013087 0.638E-04 495.8831
68 -247.561191 0.457E-03 0.521173 0.353E-02 0.013079 0.633E-04 497.9631
69 -247.561208 0.450E-03 0.521197 0.348E-02 0.013084 0.625E-04 501.3476
71 -247.561190 0.438E-03 0.521110 0.339E-02 0.013080 0.608E-04 505.7502
73 -247.561145 0.424E-03 0.520781 0.327E-02 0.013073 0.594E-04 507.7673
74 -247.561150 0.419E-03 0.520867 0.323E-02 0.013073 0.586E-04 511.9927
75 -247.561171 0.414E-03 0.521061 0.319E-02 0.013075 0.579E-04 518.9437
78 -247.561215 0.401E-03 0.521553 0.311E-02 0.013077 0.559E-04 522.7790
80 -247.561212 0.391E-03 0.521554 0.303E-02 0.013076 0.545E-04 526.0944
81 -247.561305 0.397E-03 0.522223 0.307E-02 0.013089 0.553E-04 527.4947
82 -247.561284 0.393E-03 0.522026 0.304E-02 0.013087 0.547E-04 532.1807
84 -247.561288 0.385E-03 0.521919 0.297E-02 0.013090 0.538E-04 534.5376
85 -247.561302 0.381E-03 0.521988 0.294E-02 0.013093 0.532E-04 536.8478
86 -247.561273 0.377E-03 0.521688 0.290E-02 0.013090 0.527E-04 540.4234
87 -247.561332 0.377E-03 0.522166 0.291E-02 0.013097 0.526E-04 543.5254
89 -247.561331 0.374E-03 0.522093 0.289E-02 0.013098 0.520E-04 548.7893
91 -247.561336 0.366E-03 0.522037 0.283E-02 0.013101 0.509E-04 550.4570
92 -247.561390 0.358E-03 0.522375 0.277E-02 0.013109 0.497E-04 552.9404
93 -247.561383 0.354E-03 0.522305 0.274E-02 0.013108 0.491E-04 555.0917
95 -247.561358 0.347E-03 0.522228 0.269E-02 0.013103 0.483E-04 558.4467
97 -247.561410 0.348E-03 0.522654 0.268E-02 0.013110 0.485E-04 562.3513
100 -247.561302 0.354E-03 0.521883 0.274E-02 0.013094 0.490E-04 565.3320
101 -247.561339 0.352E-03 0.522235 0.273E-02 0.013097 0.486E-04 568.8753
104 -247.561328 0.343E-03 0.522241 0.266E-02 0.013094 0.473E-04 573.5237
105 -247.561289 0.341E-03 0.521884 0.265E-02 0.013090 0.469E-04 576.9752
107 -247.561285 0.335E-03 0.521812 0.261E-02 0.013090 0.461E-04 578.4258
109 -247.561345 0.333E-03 0.522297 0.258E-02 0.013098 0.458E-04 579.4740
110 -247.561367 0.330E-03 0.522441 0.256E-02 0.013101 0.455E-04 581.9592
111 -247.561358 0.327E-03 0.522420 0.254E-02 0.013099 0.451E-04 584.7984
113 -247.561278 0.327E-03 0.521823 0.253E-02 0.013088 0.450E-04 588.6788
114 -247.561286 0.324E-03 0.521806 0.251E-02 0.013090 0.447E-04 590.6360
115 -247.561276 0.317E-03 0.521849 0.244E-02 0.013087 0.442E-04 593.1683
118 -247.561237 0.312E-03 0.521531 0.241E-02 0.013082 0.433E-04 596.1195
120 -247.561225 0.307E-03 0.521432 0.237E-02 0.013081 0.428E-04 602.5749
123 -247.561254 0.299E-03 0.521565 0.229E-02 0.013087 0.421E-04 606.3115
124 -247.561266 0.297E-03 0.521711 0.227E-02 0.013087 0.417E-04 609.5897
125 -247.561309 0.298E-03 0.522036 0.228E-02 0.013094 0.418E-04 612.7366
126 -247.561322 0.296E-03 0.522038 0.226E-02 0.013097 0.417E-04 616.3479
128 -247.561332 0.292E-03 0.522112 0.223E-02 0.013099 0.412E-04 619.9473
131 -247.561292 0.288E-03 0.521867 0.220E-02 0.013092 0.406E-04 622.4061
132 -247.561259 0.287E-03 0.521595 0.220E-02 0.013088 0.405E-04 623.5313
134 -247.561263 0.283E-03 0.521673 0.217E-02 0.013087 0.399E-04 625.2764
135 -247.561309 0.285E-03 0.522018 0.218E-02 0.013094 0.402E-04 627.0009
136 -247.561286 0.284E-03 0.521823 0.217E-02 0.013091 0.400E-04 629.3446
137 -247.561270 0.282E-03 0.521759 0.216E-02 0.013087 0.398E-04 632.5487
138 -247.561235 0.278E-03 0.521472 0.213E-02 0.013083 0.392E-04 635.4299
141 -247.561233 0.273E-03 0.521375 0.210E-02 0.013084 0.385E-04 637.9979
142 -247.561219 0.272E-03 0.521222 0.209E-02 0.013083 0.382E-04 640.6774
143 -247.561196 0.271E-03 0.521027 0.208E-02 0.013081 0.380E-04 643.0061
144 -247.561219 0.270E-03 0.521248 0.208E-02 0.013083 0.380E-04 645.6207
146 -247.561242 0.267E-03 0.521373 0.205E-02 0.013087 0.377E-04 647.7387
147 -247.561251 0.266E-03 0.521454 0.204E-02 0.013088 0.374E-04 648.7880
148 -247.561230 0.265E-03 0.521311 0.203E-02 0.013085 0.373E-04 650.2827
149 -247.561259 0.265E-03 0.521538 0.203E-02 0.013088 0.372E-04 652.4512
151 -247.561293 0.263E-03 0.521732 0.202E-02 0.013094 0.368E-04 655.0888
152 -247.561282 0.261E-03 0.521657 0.201E-02 0.013093 0.366E-04 658.6854
153 -247.561310 0.261E-03 0.521889 0.201E-02 0.013096 0.366E-04 660.2838
154 -247.561313 0.259E-03 0.521851 0.200E-02 0.013098 0.364E-04 663.0802
155 -247.561285 0.259E-03 0.521655 0.199E-02 0.013093 0.364E-04 665.8183
156 -247.561303 0.258E-03 0.521817 0.199E-02 0.013096 0.362E-04 668.1085
157 -247.561298 0.257E-03 0.521769 0.197E-02 0.013095 0.360E-04 670.0537
159 -247.561248 0.256E-03 0.521282 0.197E-02 0.013091 0.358E-04 672.8532
160 -247.561213 0.257E-03 0.520992 0.198E-02 0.013086 0.359E-04 674.3655
162 -247.561218 0.254E-03 0.521012 0.196E-02 0.013087 0.355E-04 676.3353
163 -247.561200 0.253E-03 0.520874 0.195E-02 0.013085 0.353E-04 678.9399
165 -247.561171 0.252E-03 0.520652 0.194E-02 0.013081 0.351E-04 682.3205
167 -247.561173 0.250E-03 0.520748 0.191E-02 0.013080 0.351E-04 683.9531
168 -247.561195 0.249E-03 0.520868 0.191E-02 0.013084 0.351E-04 686.5175
169 -247.561201 0.248E-03 0.520956 0.190E-02 0.013084 0.349E-04 688.2296
170 -247.561197 0.246E-03 0.520969 0.189E-02 0.013083 0.347E-04 691.1607
171 -247.561207 0.245E-03 0.521063 0.188E-02 0.013084 0.345E-04 693.1812
172 -247.561246 0.247E-03 0.521325 0.189E-02 0.013090 0.348E-04 695.8991
174 -247.561234 0.245E-03 0.521234 0.187E-02 0.013088 0.345E-04 698.8230
175 -247.561280 0.244E-03 0.521609 0.185E-02 0.013094 0.346E-04 700.6222
176 -247.561252 0.244E-03 0.521421 0.185E-02 0.013090 0.347E-04 702.1702
177 -247.561238 0.243E-03 0.521308 0.184E-02 0.013088 0.345E-04 704.0890
181 -247.561218 0.238E-03 0.521220 0.181E-02 0.013084 0.338E-04 707.9013
182 -247.561262 0.241E-03 0.521650 0.185E-02 0.013088 0.339E-04 711.2973
186 -247.561282 0.236E-03 0.521853 0.182E-02 0.013090 0.331E-04 713.2335
187 -247.561279 0.234E-03 0.521843 0.181E-02 0.013089 0.330E-04 714.6899
188 -247.561301 0.234E-03 0.522023 0.181E-02 0.013092 0.329E-04 717.2231
190 -247.561324 0.233E-03 0.522209 0.180E-02 0.013095 0.327E-04 719.6453
191 -247.561355 0.234E-03 0.522461 0.180E-02 0.013098 0.328E-04 721.5295
193 -247.561387 0.234E-03 0.522667 0.179E-02 0.013104 0.329E-04 724.5867
194 -247.561401 0.233E-03 0.522772 0.178E-02 0.013106 0.328E-04 726.6717
195 -247.561399 0.232E-03 0.522719 0.178E-02 0.013106 0.326E-04 728.5507
197 -247.561366 0.231E-03 0.522480 0.177E-02 0.013101 0.325E-04 730.6155
198 -247.561372 0.229E-03 0.522553 0.176E-02 0.013102 0.323E-04 733.2198
201 -247.561400 0.225E-03 0.522745 0.173E-02 0.013106 0.318E-04 734.8447
203 -247.561381 0.224E-03 0.522622 0.172E-02 0.013102 0.316E-04 736.5210
205 -247.561363 0.224E-03 0.522525 0.172E-02 0.013099 0.315E-04 738.3168
207 -247.561385 0.222E-03 0.522640 0.170E-02 0.013103 0.314E-04 741.6068
211 -247.561400 0.220E-03 0.522658 0.168E-02 0.013107 0.310E-04 743.5651
213 -247.561389 0.218E-03 0.522560 0.167E-02 0.013106 0.307E-04 745.8505
214 -247.561384 0.217E-03 0.522545 0.166E-02 0.013104 0.306E-04 747.4054
215 -247.561423 0.217E-03 0.522859 0.167E-02 0.013110 0.306E-04 748.6437
216 -247.561437 0.217E-03 0.522975 0.166E-02 0.013111 0.305E-04 750.8967
217 -247.561429 0.216E-03 0.522902 0.166E-02 0.013110 0.304E-04 752.1814
218 -247.561439 0.215E-03 0.522983 0.165E-02 0.013112 0.303E-04 754.2126
220 -247.561441 0.215E-03 0.523037 0.165E-02 0.013111 0.303E-04 755.7356
221 -247.561434 0.214E-03 0.522979 0.164E-02 0.013111 0.302E-04 757.6962
222 -247.561436 0.213E-03 0.523008 0.163E-02 0.013111 0.301E-04 758.7027
224 -247.561417 0.212E-03 0.522817 0.162E-02 0.013109 0.299E-04 760.9994
226 -247.561416 0.211E-03 0.522787 0.161E-02 0.013109 0.297E-04 762.0105
227 -247.561371 0.209E-03 0.522468 0.160E-02 0.013102 0.295E-04 763.2903
228 -247.561346 0.210E-03 0.522282 0.161E-02 0.013099 0.296E-04 765.8216
229 -247.561372 0.211E-03 0.522494 0.161E-02 0.013102 0.296E-04 768.0869
231 -247.561384 0.209E-03 0.522563 0.160E-02 0.013104 0.295E-04 770.1001
232 -247.561379 0.209E-03 0.522524 0.160E-02 0.013103 0.294E-04 772.2835
234 -247.561369 0.207E-03 0.522435 0.159E-02 0.013103 0.291E-04 773.4527
235 -247.561378 0.206E-03 0.522479 0.158E-02 0.013104 0.291E-04 775.0242
237 -247.561417 0.207E-03 0.522765 0.158E-02 0.013110 0.291E-04 776.2364
239 -247.561395 0.206E-03 0.522591 0.157E-02 0.013107 0.290E-04 777.8196
240 -247.561374 0.206E-03 0.522451 0.157E-02 0.013104 0.290E-04 780.3761
244 -247.561393 0.204E-03 0.522565 0.156E-02 0.013107 0.287E-04 781.7685
245 -247.561390 0.203E-03 0.522574 0.155E-02 0.013106 0.286E-04 785.7613
248 -247.561378 0.201E-03 0.522492 0.154E-02 0.013105 0.284E-04 786.8276
251 -247.561397 0.200E-03 0.522703 0.153E-02 0.013106 0.282E-04 789.1186
253 -247.561410 0.199E-03 0.522794 0.152E-02 0.013108 0.281E-04 791.7825
255 -247.561422 0.198E-03 0.522875 0.151E-02 0.013109 0.279E-04 794.1191
257 -247.561401 0.197E-03 0.522727 0.151E-02 0.013106 0.278E-04 796.8053
258 -247.561386 0.197E-03 0.522609 0.150E-02 0.013104 0.278E-04 798.3667
260 -247.561395 0.196E-03 0.522684 0.150E-02 0.013106 0.276E-04 802.8341
264 -247.561392 0.194E-03 0.522684 0.148E-02 0.013105 0.273E-04 805.6441
266 -247.561367 0.193E-03 0.522478 0.147E-02 0.013102 0.271E-04 807.6906
267 -247.561373 0.192E-03 0.522522 0.147E-02 0.013102 0.270E-04 808.8742
268 -247.561367 0.192E-03 0.522490 0.146E-02 0.013101 0.270E-04 810.1550
269 -247.561365 0.191E-03 0.522441 0.146E-02 0.013102 0.269E-04 811.7141
270 -247.561359 0.190E-03 0.522401 0.145E-02 0.013101 0.268E-04 812.8023
271 -247.561365 0.190E-03 0.522429 0.145E-02 0.013102 0.267E-04 813.9069
272 -247.561362 0.189E-03 0.522419 0.144E-02 0.013102 0.266E-04 815.7604
275 -247.561360 0.187E-03 0.522404 0.143E-02 0.013101 0.263E-04 817.9368
277 -247.561401 0.188E-03 0.522674 0.143E-02 0.013108 0.265E-04 820.9447
281 -247.561414 0.187E-03 0.522733 0.142E-02 0.013110 0.264E-04 823.5517
284 -247.561453 0.187E-03 0.523075 0.142E-02 0.013114 0.263E-04 825.4300
287 -247.561456 0.186E-03 0.523086 0.142E-02 0.013115 0.262E-04 827.2043
288 -247.561448 0.185E-03 0.523018 0.141E-02 0.013114 0.261E-04 828.5912
290 -247.561399 0.185E-03 0.522655 0.141E-02 0.013107 0.259E-04 831.0164
292 -247.561382 0.184E-03 0.522529 0.140E-02 0.013105 0.258E-04 832.1880
293 -247.561400 0.184E-03 0.522661 0.141E-02 0.013107 0.259E-04 833.8619
294 -247.561386 0.184E-03 0.522547 0.141E-02 0.013106 0.258E-04 835.8476
297 -247.561382 0.183E-03 0.522529 0.140E-02 0.013105 0.256E-04 838.0397
299 -247.561391 0.183E-03 0.522613 0.140E-02 0.013106 0.256E-04 840.3703
300 -247.561386 0.182E-03 0.522551 0.140E-02 0.013106 0.255E-04 841.5809
302 -247.561407 0.182E-03 0.522723 0.139E-02 0.013108 0.255E-04 843.0766
305 -247.561387 0.182E-03 0.522584 0.139E-02 0.013105 0.255E-04 844.3750
306 -247.561399 0.182E-03 0.522690 0.139E-02 0.013107 0.254E-04 846.0521
307 -247.561394 0.181E-03 0.522654 0.139E-02 0.013106 0.254E-04 848.5726
310 -247.561429 0.181E-03 0.522906 0.138E-02 0.013111 0.253E-04 850.6441
312 -247.561454 0.180E-03 0.523074 0.138E-02 0.013115 0.253E-04 852.4345
313 -247.561482 0.180E-03 0.523261 0.137E-02 0.013120 0.253E-04 853.8687
314 -247.561488 0.179E-03 0.523310 0.137E-02 0.013120 0.252E-04 854.9795
317 -247.561529 0.179E-03 0.523669 0.137E-02 0.013125 0.252E-04 857.8642
320 -247.561503 0.178E-03 0.523465 0.137E-02 0.013122 0.250E-04 860.2055
322 -247.561527 0.180E-03 0.523616 0.138E-02 0.013125 0.252E-04 862.2053
325 -247.561520 0.179E-03 0.523546 0.137E-02 0.013125 0.250E-04 864.6241
328 -247.561520 0.178E-03 0.523560 0.136E-02 0.013125 0.249E-04 866.5062
329 -247.561506 0.178E-03 0.523455 0.136E-02 0.013123 0.249E-04 868.5753
331 -247.561519 0.177E-03 0.523577 0.135E-02 0.013124 0.248E-04 869.7200
335 -247.561531 0.176E-03 0.523633 0.134E-02 0.013126 0.246E-04 871.8362
338 -247.561537 0.172E-03 0.523708 0.132E-02 0.013126 0.242E-04 873.3479
339 -247.561528 0.172E-03 0.523648 0.132E-02 0.013125 0.241E-04 875.5616
343 -247.561547 0.171E-03 0.523836 0.131E-02 0.013127 0.240E-04 877.4685
346 -247.561568 0.170E-03 0.523977 0.130E-02 0.013130 0.239E-04 879.1841
347 -247.561561 0.170E-03 0.523953 0.130E-02 0.013129 0.239E-04 880.3621
349 -247.561572 0.169E-03 0.524008 0.129E-02 0.013131 0.238E-04 881.6729
350 -247.561567 0.169E-03 0.523954 0.129E-02 0.013130 0.237E-04 883.1821
352 -247.561581 0.168E-03 0.524061 0.128E-02 0.013132 0.237E-04 885.3053
356 -247.561595 0.167E-03 0.524216 0.128E-02 0.013133 0.235E-04 886.3421
357 -247.561601 0.167E-03 0.524265 0.128E-02 0.013134 0.234E-04 889.1593
360 -247.561618 0.166E-03 0.524371 0.127E-02 0.013137 0.234E-04 890.4161
361 -247.561629 0.166E-03 0.524434 0.127E-02 0.013139 0.234E-04 892.2313
363 -247.561616 0.161E-03 0.524341 0.123E-02 0.013137 0.228E-04 893.3065
364 -247.561634 0.162E-03 0.524475 0.123E-02 0.013139 0.229E-04 894.4636
367 -247.561641 0.162E-03 0.524503 0.123E-02 0.013141 0.228E-04 896.5313
371 -247.561642 0.160E-03 0.524528 0.122E-02 0.013141 0.227E-04 898.6064
372 -247.561643 0.160E-03 0.524521 0.122E-02 0.013141 0.226E-04 901.1693
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.314060395442334E-002
-------
.. >>>>> [ RES MEM : 4.944515 GB ] [ VIRT MEM : 14.471279 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3690.164887 s ] [ CPU TIME: 212426.078046 s ] <<<<< ..
* Number of generators 655360
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.944515 GB ] [ VIRT MEM : 14.471279 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3690.177556 s ] [ CPU TIME: 212426.090591 s ] <<<<< ..
* Number of selectors 655360
* pt2_n_tasks_max 66
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9058857882566983
Summary at N_det = 655360
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -247.48102899
# PT2 -0.08061056 0.00015952
# rPT2 -0.07956503 0.00015745
#
# E+PT2 -247.56163955 0.00015952
# E+rPT2 -247.56059402 0.00015745
# ============ =============================
N_det = 655360
N_states = 1
* State 1
< S^2 > = 4.847129734956587E-003
E = -247.481028987381
Variance = 0.524493878373539 +/- 1.216042407586096E-003
PT norm = 0.114632473385264 +/- 9.828150506654782E-005
PT2 = -8.061056352509584E-002 +/- 1.595184129383724E-004
rPT2 = -7.956503096456902E-002 +/- 1.574494323055957E-004
E+PT2 = -247.561639550906 +/- 1.595184129383724E-004
E+rPT2 = -247.560594018346 +/- 1.574494323055957E-004
-----
Energy components
=================
State 1
---------
Vnn = 206.521977569841
Ven = -988.912182419688
Vee = 287.606035347619
Vecp = 0.000000000000000E+000
T = 247.303140514847
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0900 -247.59529200
-0.1021 -247.59315914
-0.1162 -247.59190029
-0.1328 -247.59207183
-0.1538 -247.59175049
-0.1819 -247.59027964
-0.2148 -247.58942994
=========== ===================
* Number of unique alpha determinants 132785
* Number of unique beta determinants 132792
.. >>>>> [ RES MEM : 5.549038 GB ] [ VIRT MEM : 15.172085 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4010.190785 s ] [ CPU TIME: 213068.906653 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) 2.533097509294748
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -247.4810289874 0.004847 0.246E-02
1 -247.4943958796 0.004603 0.181E-03
2 -247.4946401562 0.004628 0.139E-04
3 -247.4946774863 0.004679 0.203E-05
4 -247.4946842893 0.004699 0.445E-06
5 -247.4946857515 0.004706 0.787E-07
6 -247.4946860164 0.004710 0.142E-07
7 -247.4946860610 0.004713 0.255E-08
8 -247.4946860685 0.004714 0.404E-09
9 -247.4946860698 0.004714 0.687E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 6.834282 GB ] [ VIRT MEM : 16.739555 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7196.046841 s ] [ CPU TIME: 217251.727687 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.564716 GB ] [ VIRT MEM : 15.175579 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7196.153440 s ] [ CPU TIME: 217265.368784 s ] <<<<< ..
* Energy of state 1 -247.4946860697633
* S^2 of state 1 0.4714008891884443E-02
* Saved determinants 1310720
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 5.548855 GB ] [ VIRT MEM : 15.175579 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7206.995670 s ] [ CPU TIME: 217454.241342 s ] <<<<< ..
* Number of generators 1310718
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.501675 GB ] [ VIRT MEM : 15.114468 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7207.790488 s ] [ CPU TIME: 217525.989954 s ] <<<<< ..
* Number of selectors 1310718
* pt2_n_tasks_max 132
* PT2 Energy denominator -247.4946860697633
.. >>>>> [ RES MEM : 5.658096 GB ] [ VIRT MEM : 15.271702 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7208.255733 s ] [ CPU TIME: 217579.918167 s ] <<<<< ..
* Number of generators 1310718
* Number of comb teeth 100
.. >>>>> [ RES MEM : 5.658096 GB ] [ VIRT MEM : 15.271702 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7208.272462 s ] [ CPU TIME: 217579.934771 s ] <<<<< ..
* Number of selectors 1310718
* pt2_n_tasks_max 132
* Number of tasks 1439958
* Number of fragmented tasks 8810
* Number of threads for PT2 128
* Memory (Gb) 25.16300739295781
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -247.564944 0.207E-02 0.484239 0.185E-01 0.010898 0.314E-03 367.2002
4 -247.565311 0.145E-02 0.483618 0.121E-01 0.011006 0.236E-03 433.0452
5 -247.564598 0.133E-02 0.475639 0.127E-01 0.010945 0.188E-03 485.1725
6 -247.564418 0.110E-02 0.471763 0.110E-01 0.010958 0.149E-03 542.4290
7 -247.565240 0.126E-02 0.476624 0.106E-01 0.011097 0.192E-03 576.5478
8 -247.564639 0.126E-02 0.471334 0.107E-01 0.011025 0.180E-03 628.7304
9 -247.564509 0.111E-02 0.470394 0.945E-02 0.011003 0.160E-03 674.7730
10 -247.565100 0.116E-02 0.475731 0.998E-02 0.011064 0.157E-03 682.2306
11 -247.564877 0.107E-02 0.473151 0.942E-02 0.011051 0.139E-03 691.4169
12 -247.564478 0.105E-02 0.470018 0.917E-02 0.010996 0.139E-03 713.3589
13 -247.564543 0.970E-03 0.470504 0.843E-02 0.011005 0.128E-03 723.7760
14 -247.564716 0.909E-03 0.470989 0.777E-02 0.011043 0.124E-03 749.7166
15 -247.565338 0.105E-02 0.474960 0.822E-02 0.011139 0.150E-03 766.0647
16 -247.565749 0.106E-02 0.477887 0.826E-02 0.011197 0.151E-03 769.1065
17 -247.565649 0.993E-03 0.476513 0.779E-02 0.011196 0.141E-03 778.5673
18 -247.565601 0.936E-03 0.475604 0.740E-02 0.011198 0.133E-03 799.0604
19 -247.565923 0.936E-03 0.477954 0.736E-02 0.011243 0.132E-03 822.4318
20 -247.565635 0.933E-03 0.475443 0.743E-02 0.011209 0.130E-03 855.1452
21 -247.565732 0.887E-03 0.475984 0.703E-02 0.011225 0.124E-03 859.7836
22 -247.565566 0.862E-03 0.474791 0.681E-02 0.011200 0.121E-03 871.0712
23 -247.565569 0.821E-03 0.474511 0.651E-02 0.011207 0.115E-03 879.4499
24 -247.565532 0.786E-03 0.474368 0.623E-02 0.011197 0.110E-03 892.7134
25 -247.565387 0.768E-03 0.473498 0.604E-02 0.011173 0.109E-03 901.9874
26 -247.565444 0.739E-03 0.474105 0.580E-02 0.011176 0.105E-03 908.7276
27 -247.565586 0.725E-03 0.475382 0.573E-02 0.011194 0.103E-03 933.6909
28 -247.565695 0.707E-03 0.476333 0.560E-02 0.011206 0.997E-04 954.8544
29 -247.565627 0.695E-03 0.475574 0.555E-02 0.011200 0.971E-04 973.9710
30 -247.565586 0.673E-03 0.475319 0.536E-02 0.011192 0.941E-04 995.1329
31 -247.565517 0.657E-03 0.474903 0.523E-02 0.011183 0.916E-04 1000.7319
32 -247.565329 0.664E-03 0.473287 0.531E-02 0.011161 0.915E-04 1021.5698
33 -247.565146 0.669E-03 0.471702 0.539E-02 0.011139 0.913E-04 1032.1356
34 -247.565043 0.657E-03 0.470771 0.532E-02 0.011130 0.889E-04 1050.5815
35 -247.565143 0.646E-03 0.471446 0.521E-02 0.011146 0.878E-04 1054.5387
36 -247.565203 0.633E-03 0.471988 0.514E-02 0.011152 0.851E-04 1063.8989
37 -247.565176 0.616E-03 0.471535 0.502E-02 0.011153 0.828E-04 1070.8637
38 -247.565336 0.617E-03 0.472674 0.498E-02 0.011177 0.834E-04 1076.2297
39 -247.565307 0.602E-03 0.472639 0.485E-02 0.011170 0.815E-04 1085.0616
40 -247.565387 0.592E-03 0.473104 0.475E-02 0.011183 0.806E-04 1093.8374
41 -247.565416 0.577E-03 0.473449 0.464E-02 0.011185 0.784E-04 1106.1437
42 -247.565556 0.581E-03 0.474493 0.464E-02 0.011204 0.788E-04 1120.0719
43 -247.565533 0.567E-03 0.474299 0.454E-02 0.011200 0.770E-04 1130.4417
44 -247.565425 0.563E-03 0.473357 0.445E-02 0.011189 0.775E-04 1136.0168
45 -247.565246 0.579E-03 0.471971 0.456E-02 0.011164 0.796E-04 1142.9922
46 -247.565114 0.581E-03 0.470857 0.460E-02 0.011148 0.796E-04 1146.0793
47 -247.565316 0.617E-03 0.472444 0.485E-02 0.011174 0.841E-04 1157.4002
48 -247.565522 0.638E-03 0.474141 0.505E-02 0.011200 0.865E-04 1161.6145
49 -247.565529 0.625E-03 0.474410 0.495E-02 0.011197 0.847E-04 1166.8782
50 -247.565552 0.614E-03 0.474571 0.485E-02 0.011200 0.835E-04 1175.8946
51 -247.565545 0.602E-03 0.474520 0.476E-02 0.011198 0.818E-04 1181.2894
52 -247.565581 0.586E-03 0.474982 0.463E-02 0.011198 0.800E-04 1187.5119
53 -247.565607 0.576E-03 0.475088 0.454E-02 0.011203 0.787E-04 1190.1584
54 -247.565706 0.573E-03 0.475750 0.450E-02 0.011218 0.787E-04 1197.3466
55 -247.565726 0.561E-03 0.476095 0.438E-02 0.011218 0.777E-04 1202.0316
56 -247.565617 0.561E-03 0.475341 0.437E-02 0.011201 0.780E-04 1205.1215
58 -247.565635 0.542E-03 0.475572 0.419E-02 0.011202 0.761E-04 1213.0886
59 -247.565661 0.533E-03 0.475588 0.412E-02 0.011209 0.751E-04 1214.7039
60 -247.565707 0.526E-03 0.475893 0.406E-02 0.011216 0.742E-04 1219.3261
61 -247.565807 0.527E-03 0.476720 0.408E-02 0.011228 0.741E-04 1223.0468
62 -247.565812 0.517E-03 0.476649 0.400E-02 0.011232 0.726E-04 1229.1133
63 -247.565806 0.509E-03 0.476571 0.394E-02 0.011231 0.714E-04 1237.7571
64 -247.565775 0.502E-03 0.476286 0.389E-02 0.011228 0.703E-04 1238.7730
65 -247.565768 0.494E-03 0.476186 0.383E-02 0.011228 0.693E-04 1241.9296
67 -247.565768 0.481E-03 0.476102 0.373E-02 0.011229 0.673E-04 1248.1644
68 -247.565755 0.472E-03 0.476379 0.365E-02 0.011219 0.667E-04 1251.1228
69 -247.565701 0.468E-03 0.475879 0.363E-02 0.011213 0.660E-04 1258.0696
70 -247.565740 0.463E-03 0.476099 0.358E-02 0.011220 0.654E-04 1259.5643
71 -247.565768 0.457E-03 0.476211 0.353E-02 0.011225 0.647E-04 1267.0226
72 -247.565731 0.452E-03 0.475872 0.350E-02 0.011221 0.639E-04 1271.6672
74 -247.565647 0.449E-03 0.475080 0.349E-02 0.011212 0.629E-04 1280.2212
75 -247.565608 0.444E-03 0.474674 0.347E-02 0.011209 0.619E-04 1284.4787
76 -247.565657 0.440E-03 0.475142 0.346E-02 0.011214 0.612E-04 1288.5210
77 -247.565738 0.442E-03 0.475790 0.347E-02 0.011224 0.613E-04 1294.4314
78 -247.565710 0.436E-03 0.475455 0.344E-02 0.011223 0.603E-04 1300.2242
79 -247.565740 0.432E-03 0.475908 0.342E-02 0.011223 0.595E-04 1301.8919
80 -247.565757 0.427E-03 0.476103 0.338E-02 0.011225 0.588E-04 1310.2986
81 -247.565703 0.425E-03 0.475730 0.336E-02 0.011217 0.586E-04 1312.6191
82 -247.565684 0.420E-03 0.475702 0.332E-02 0.011212 0.580E-04 1319.5674
83 -247.565674 0.415E-03 0.475603 0.328E-02 0.011211 0.573E-04 1321.8590
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340 -247.565192 0.178E-03 0.471929 0.141E-02 0.011143 0.245E-04 2062.1818
342 -247.565189 0.177E-03 0.471902 0.141E-02 0.011143 0.244E-04 2067.1395
343 -247.565199 0.177E-03 0.471992 0.140E-02 0.011144 0.244E-04 2068.9102
344 -247.565197 0.176E-03 0.471980 0.140E-02 0.011143 0.243E-04 2069.9427
346 -247.565200 0.175E-03 0.472011 0.139E-02 0.011144 0.242E-04 2074.5959
347 -247.565197 0.175E-03 0.471984 0.139E-02 0.011143 0.241E-04 2076.6492
348 -247.565196 0.174E-03 0.471972 0.138E-02 0.011143 0.240E-04 2077.8459
349 -247.565203 0.174E-03 0.472005 0.138E-02 0.011144 0.240E-04 2079.5926
350 -247.565205 0.174E-03 0.472044 0.138E-02 0.011144 0.239E-04 2083.0789
351 -247.565220 0.174E-03 0.472162 0.138E-02 0.011146 0.239E-04 2084.2132
352 -247.565217 0.173E-03 0.472131 0.138E-02 0.011146 0.239E-04 2086.8510
353 -247.565202 0.173E-03 0.471985 0.137E-02 0.011144 0.238E-04 2088.5700
356 -247.565212 0.172E-03 0.472077 0.137E-02 0.011146 0.237E-04 2089.8956
357 -247.565214 0.172E-03 0.472089 0.136E-02 0.011146 0.236E-04 2093.0010
359 -247.565208 0.171E-03 0.472008 0.136E-02 0.011146 0.235E-04 2096.2045
360 -247.565221 0.171E-03 0.472115 0.136E-02 0.011148 0.235E-04 2100.5480
361 -247.565222 0.170E-03 0.472121 0.135E-02 0.011148 0.234E-04 2102.3368
362 -247.565223 0.170E-03 0.472108 0.135E-02 0.011148 0.234E-04 2104.1596
363 -247.565209 0.170E-03 0.472012 0.135E-02 0.011146 0.234E-04 2105.7585
364 -247.565196 0.170E-03 0.471899 0.135E-02 0.011145 0.234E-04 2108.9994
367 -247.565184 0.169E-03 0.471803 0.134E-02 0.011143 0.232E-04 2110.9499
368 -247.565174 0.169E-03 0.471735 0.134E-02 0.011141 0.232E-04 2112.4377
369 -247.565178 0.168E-03 0.471771 0.134E-02 0.011142 0.231E-04 2115.0136
371 -247.565177 0.168E-03 0.471734 0.133E-02 0.011142 0.231E-04 2118.5093
372 -247.565177 0.167E-03 0.471731 0.133E-02 0.011143 0.230E-04 2121.6693
374 -247.565163 0.167E-03 0.471618 0.132E-02 0.011141 0.229E-04 2125.0820
375 -247.565154 0.167E-03 0.471567 0.132E-02 0.011139 0.229E-04 2126.4154
377 -247.565161 0.166E-03 0.471596 0.131E-02 0.011140 0.228E-04 2128.0901
378 -247.565155 0.165E-03 0.471538 0.131E-02 0.011140 0.228E-04 2132.1570
379 -247.565153 0.165E-03 0.471500 0.131E-02 0.011140 0.227E-04 2133.4124
380 -247.565099 0.165E-03 0.471060 0.131E-02 0.011133 0.227E-04 2136.2677
382 -247.565098 0.164E-03 0.471046 0.130E-02 0.011133 0.226E-04 2138.7682
383 -247.565095 0.164E-03 0.470996 0.130E-02 0.011133 0.226E-04 2139.9056
384 -247.565104 0.163E-03 0.471050 0.129E-02 0.011135 0.225E-04 2142.5286
385 -247.565098 0.163E-03 0.471009 0.129E-02 0.011134 0.225E-04 2144.2206
386 -247.565110 0.163E-03 0.471091 0.129E-02 0.011136 0.225E-04 2146.6258
387 -247.565115 0.163E-03 0.471105 0.129E-02 0.011137 0.225E-04 2148.9762
388 -247.565118 0.162E-03 0.471112 0.128E-02 0.011138 0.224E-04 2152.1165
389 -247.565118 0.162E-03 0.471106 0.128E-02 0.011138 0.224E-04 2153.9673
392 -247.565132 0.161E-03 0.471228 0.128E-02 0.011139 0.222E-04 2157.6499
393 -247.565138 0.161E-03 0.471291 0.127E-02 0.011140 0.222E-04 2160.4474
394 -247.565144 0.161E-03 0.471337 0.127E-02 0.011141 0.222E-04 2162.9996
395 -247.565136 0.160E-03 0.471274 0.127E-02 0.011140 0.221E-04 2165.5845
398 -247.565129 0.160E-03 0.471192 0.127E-02 0.011139 0.221E-04 2169.0564
399 -247.565138 0.160E-03 0.471246 0.126E-02 0.011141 0.220E-04 2170.8329
402 -247.565149 0.159E-03 0.471343 0.126E-02 0.011142 0.219E-04 2173.9599
403 -247.565144 0.158E-03 0.471322 0.125E-02 0.011141 0.219E-04 2176.7018
405 -247.565177 0.157E-03 0.471560 0.125E-02 0.011146 0.217E-04 2185.1750
411 -247.565218 0.158E-03 0.471847 0.124E-02 0.011152 0.218E-04 2187.9213
413 -247.565208 0.157E-03 0.471759 0.124E-02 0.011151 0.217E-04 2189.8182
414 -247.565214 0.157E-03 0.471805 0.124E-02 0.011151 0.217E-04 2191.4147
416 -247.565208 0.156E-03 0.471735 0.123E-02 0.011151 0.216E-04 2194.1806
418 -247.565218 0.156E-03 0.471803 0.123E-02 0.011152 0.216E-04 2198.4867
421 -247.565220 0.155E-03 0.471809 0.122E-02 0.011153 0.214E-04 2201.0185
422 -247.565223 0.154E-03 0.471856 0.122E-02 0.011153 0.214E-04 2203.9911
423 -247.565223 0.154E-03 0.471844 0.122E-02 0.011153 0.213E-04 2205.7893
424 -247.565210 0.154E-03 0.471743 0.122E-02 0.011151 0.213E-04 2207.4360
425 -247.565201 0.154E-03 0.471673 0.122E-02 0.011150 0.213E-04 2208.9818
427 -247.565193 0.153E-03 0.471602 0.121E-02 0.011149 0.212E-04 2211.0780
430 -247.565221 0.153E-03 0.471884 0.122E-02 0.011152 0.211E-04 2214.8694
432 -247.565215 0.153E-03 0.471856 0.121E-02 0.011151 0.211E-04 2217.6587
433 -247.565207 0.153E-03 0.471790 0.121E-02 0.011150 0.210E-04 2220.1528
436 -247.565228 0.149E-03 0.471959 0.119E-02 0.011153 0.204E-04 2221.3430
437 -247.565227 0.149E-03 0.471944 0.118E-02 0.011152 0.204E-04 2222.4264
439 -247.565236 0.148E-03 0.472022 0.118E-02 0.011153 0.203E-04 2227.1482
440 -247.565235 0.148E-03 0.471993 0.118E-02 0.011154 0.203E-04 2228.5034
442 -247.565237 0.148E-03 0.472029 0.118E-02 0.011154 0.203E-04 2232.0197
446 -247.565231 0.148E-03 0.472002 0.118E-02 0.011153 0.203E-04 2234.9780
448 -247.565255 0.148E-03 0.472188 0.118E-02 0.011156 0.204E-04 2237.8631
450 -247.565253 0.148E-03 0.472162 0.118E-02 0.011156 0.203E-04 2239.3142
451 -247.565260 0.148E-03 0.472227 0.118E-02 0.011156 0.202E-04 2240.5376
452 -247.565257 0.147E-03 0.472185 0.117E-02 0.011156 0.202E-04 2241.9507
453 -247.565257 0.147E-03 0.472188 0.117E-02 0.011156 0.202E-04 2245.3515
455 -247.565258 0.147E-03 0.472157 0.117E-02 0.011157 0.201E-04 2248.3951
457 -247.565269 0.147E-03 0.472253 0.117E-02 0.011158 0.201E-04 2249.6547
459 -247.565276 0.146E-03 0.472315 0.116E-02 0.011159 0.201E-04 2251.0354
460 -247.565274 0.146E-03 0.472312 0.116E-02 0.011159 0.200E-04 2252.2834
461 -247.565272 0.146E-03 0.472294 0.116E-02 0.011158 0.200E-04 2254.7881
462 -247.565291 0.147E-03 0.472440 0.117E-02 0.011161 0.201E-04 2256.6259
467 -247.565281 0.145E-03 0.472315 0.115E-02 0.011160 0.199E-04 2257.6410
468 -247.565284 0.145E-03 0.472329 0.115E-02 0.011161 0.199E-04 2259.0375
471 -247.565311 0.145E-03 0.472571 0.115E-02 0.011164 0.198E-04 2260.7805
473 -247.565322 0.144E-03 0.472653 0.115E-02 0.011165 0.198E-04 2264.2396
474 -247.565326 0.144E-03 0.472682 0.115E-02 0.011166 0.198E-04 2266.6352
476 -247.565336 0.145E-03 0.472765 0.115E-02 0.011167 0.199E-04 2268.8415
477 -247.565333 0.145E-03 0.472744 0.115E-02 0.011167 0.199E-04 2271.9312
481 -247.565346 0.144E-03 0.472830 0.115E-02 0.011169 0.198E-04 2275.4558
482 -247.565341 0.144E-03 0.472794 0.114E-02 0.011168 0.198E-04 2277.8914
484 -247.565355 0.144E-03 0.472926 0.114E-02 0.011170 0.197E-04 2281.1925
487 -247.565400 0.146E-03 0.473267 0.116E-02 0.011176 0.199E-04 2283.9914
489 -247.565394 0.146E-03 0.473237 0.115E-02 0.011174 0.199E-04 2287.3652
490 -247.565392 0.145E-03 0.473233 0.115E-02 0.011174 0.199E-04 2293.0797
494 -247.565417 0.146E-03 0.473417 0.116E-02 0.011178 0.200E-04 2294.8528
495 -247.565419 0.146E-03 0.473436 0.115E-02 0.011178 0.200E-04 2296.8499
497 -247.565439 0.146E-03 0.473550 0.115E-02 0.011181 0.200E-04 2300.8078
502 -247.565458 0.145E-03 0.473678 0.115E-02 0.011184 0.199E-04 2302.8368
504 -247.565459 0.144E-03 0.473691 0.114E-02 0.011184 0.199E-04 2304.6493
507 -247.565473 0.144E-03 0.473787 0.114E-02 0.011186 0.198E-04 2307.7927
509 -247.565468 0.143E-03 0.473735 0.113E-02 0.011186 0.197E-04 2309.0380
511 -247.565461 0.143E-03 0.473706 0.114E-02 0.011184 0.197E-04 2310.9991
512 -247.565453 0.143E-03 0.473648 0.113E-02 0.011183 0.197E-04 2312.5506
515 -247.565463 0.143E-03 0.473722 0.113E-02 0.011184 0.196E-04 2314.4679
516 -247.565458 0.143E-03 0.473700 0.113E-02 0.011184 0.196E-04 2315.7454
518 -247.565455 0.142E-03 0.473682 0.112E-02 0.011183 0.195E-04 2317.1399
519 -247.565460 0.142E-03 0.473715 0.112E-02 0.011184 0.195E-04 2318.1833
521 -247.565462 0.141E-03 0.473706 0.112E-02 0.011185 0.195E-04 2321.9335
522 -247.565470 0.141E-03 0.473769 0.112E-02 0.011186 0.194E-04 2324.3212
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.118494669143924E-002
-------
.. >>>>> [ RES MEM : 5.882824 GB ] [ VIRT MEM : 15.457348 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9540.355774 s ] [ CPU TIME: 513685.353837 s ] <<<<< ..
* Number of generators 1310718
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.882900 GB ] [ VIRT MEM : 15.457348 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9540.380930 s ] [ CPU TIME: 513685.378864 s ] <<<<< ..
* Number of selectors 1310718
* pt2_n_tasks_max 132
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9176012907328273
Summary at N_det = 1310720
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -247.49468607
# PT2 -0.07078054 0.00014057
# rPT2 -0.06999762 0.00013902
#
# E+PT2 -247.56546661 0.00014057
# E+rPT2 -247.56468369 0.00013902
# ============ =============================
N_det = 1310720
N_states = 1
* State 1
< S^2 > = 4.714008891884443E-003
E = -247.494686069763
Variance = 0.473748843941218 +/- 1.111066634059248E-003
PT norm = 0.105758908331352 +/- 9.133807104096391E-005
PT2 = -7.078053934733115E-002 +/- 1.405736296100093E-004
rPT2 = -6.999761970243180E-002 +/- 1.390187127191333E-004
E+PT2 = -247.565466609111 +/- 1.405736296100093E-004
E+rPT2 = -247.564683689466 +/- 1.390187127191333E-004
-----
Energy components
=================
State 1
---------
Vnn = 206.521977569841
Ven = -988.921741989275
Vee = 287.577495008167
Vecp = 0.000000000000000E+000
T = 247.327583341503
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0796 -247.59460477
-0.0900 -247.59493943
-0.1021 -247.59381417
-0.1162 -247.59275136
-0.1328 -247.59262232
-0.1538 -247.59222763
-0.1819 -247.59093296
=========== ===================
* Number of unique alpha determinants 225337
* Number of unique beta determinants 225333
.. >>>>> [ RES MEM : 5.581142 GB ] [ VIRT MEM : 15.181141 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10452.390500 s ] [ CPU TIME: 514997.906846 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) 4.854797609150410
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -247.4946860698 0.004714 0.217E-02
1 -247.5069764168 0.004351 0.186E-03
2 -247.5072138292 0.004365 0.135E-04
3 -247.5072491753 0.004395 0.212E-05
4 -247.5072562933 0.004403 0.477E-06
5 -247.5072580121 0.004400 0.980E-07
6 -247.5072583736 0.004401 0.191E-07
7 -247.5072584437 0.004403 0.351E-08
8 -247.5072584562 0.004403 0.610E-09
9 -247.5072584583 0.004403 0.107E-09
10 -247.5072584587 0.004404 0.186E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 8.355759 GB ] [ VIRT MEM : 18.409393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20463.626100 s ] [ CPU TIME: 527054.223560 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.699535 GB ] [ VIRT MEM : 15.282917 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20463.879729 s ] [ CPU TIME: 527073.587152 s ] <<<<< ..
* Energy of state 1 -247.5072584586555
* S^2 of state 1 0.4403540102933251E-02
* Saved determinants 2621440
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 5.682087 GB ] [ VIRT MEM : 15.280678 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20480.984051 s ] [ CPU TIME: 527264.843849 s ] <<<<< ..
* Number of generators 2621434
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.242123 GB ] [ VIRT MEM : 14.849682 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20482.511078 s ] [ CPU TIME: 527375.712970 s ] <<<<< ..
* Number of selectors 2621434
* pt2_n_tasks_max 263
* PT2 Energy denominator -247.5072584586555
.. >>>>> [ RES MEM : 5.630920 GB ] [ VIRT MEM : 15.239422 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20483.519029 s ] [ CPU TIME: 527470.836075 s ] <<<<< ..
* Number of generators 2621434
* Number of comb teeth 100
.. >>>>> [ RES MEM : 5.630920 GB ] [ VIRT MEM : 15.239422 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20483.558021 s ] [ CPU TIME: 527470.874935 s ] <<<<< ..
* Number of selectors 2621434
* pt2_n_tasks_max 263
* Number of tasks 2840602
* Number of fragmented tasks 9276
* Number of threads for PT2 128
* Memory (Gb) 50.31461478464306
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -247.570825 0.334E-02 0.433832 0.279E-01 0.009830 0.467E-03 1873.1877
4 -247.569672 0.257E-02 0.427902 0.199E-01 0.009625 0.382E-03 2246.6273
5 -247.569671 0.194E-02 0.427199 0.150E-01 0.009634 0.291E-03 2557.9507
6 -247.568970 0.172E-02 0.421712 0.133E-01 0.009542 0.253E-03 2868.0317
7 -247.569478 0.154E-02 0.426347 0.121E-01 0.009593 0.220E-03 3035.5325
8 -247.569061 0.139E-02 0.423926 0.107E-01 0.009516 0.204E-03 3317.9912
9 -247.568910 0.123E-02 0.421945 0.967E-02 0.009511 0.179E-03 3564.0083
10 -247.569072 0.112E-02 0.423508 0.875E-02 0.009528 0.163E-03 3613.1555
11 -247.569262 0.103E-02 0.424956 0.805E-02 0.009552 0.148E-03 3661.7583
12 -247.569029 0.962E-03 0.423195 0.755E-02 0.009520 0.138E-03 3802.3546
13 -247.569294 0.927E-03 0.424894 0.718E-02 0.009557 0.133E-03 3863.6645
14 -247.569251 0.856E-03 0.425400 0.662E-02 0.009535 0.125E-03 3983.2702
15 -247.569647 0.896E-03 0.428360 0.688E-02 0.009592 0.130E-03 4072.2407
16 -247.569738 0.840E-03 0.428565 0.642E-02 0.009614 0.124E-03 4095.8403
17 -247.569780 0.791E-03 0.429479 0.608E-02 0.009609 0.116E-03 4138.8519
18 -247.569968 0.762E-03 0.430277 0.578E-02 0.009647 0.115E-03 4236.5055
19 -247.569765 0.749E-03 0.429418 0.553E-02 0.009605 0.117E-03 4372.3441
20 -247.569830 0.711E-03 0.429929 0.524E-02 0.009612 0.111E-03 4519.8148
21 -247.569569 0.725E-03 0.428209 0.528E-02 0.009571 0.113E-03 4548.3478
22 -247.569674 0.702E-03 0.428813 0.511E-02 0.009591 0.110E-03 4603.6909
23 -247.569648 0.671E-03 0.428362 0.490E-02 0.009591 0.105E-03 4650.0147
24 -247.569326 0.719E-03 0.425765 0.537E-02 0.009550 0.109E-03 4722.0456
25 -247.569183 0.706E-03 0.424155 0.540E-02 0.009539 0.105E-03 4770.5162
26 -247.569130 0.680E-03 0.423679 0.521E-02 0.009531 0.101E-03 4810.0230
27 -247.569001 0.667E-03 0.423094 0.505E-02 0.009506 0.101E-03 4953.3312
28 -247.569257 0.695E-03 0.425173 0.527E-02 0.009538 0.103E-03 5062.4574
29 -247.569299 0.670E-03 0.425522 0.505E-02 0.009542 0.100E-03 5151.9037
30 -247.569203 0.654E-03 0.424900 0.491E-02 0.009528 0.976E-04 5267.5774
31 -247.569176 0.633E-03 0.424520 0.477E-02 0.009527 0.944E-04 5310.1787
32 -247.569182 0.613E-03 0.424642 0.462E-02 0.009526 0.914E-04 5410.3238
33 -247.569118 0.602E-03 0.424327 0.450E-02 0.009513 0.900E-04 5452.8947
34 -247.569257 0.601E-03 0.425517 0.453E-02 0.009529 0.889E-04 5547.7822
35 -247.569314 0.582E-03 0.426082 0.439E-02 0.009534 0.860E-04 5590.8486
36 -247.569355 0.567E-03 0.426608 0.430E-02 0.009536 0.836E-04 5636.3299
37 -247.569488 0.565E-03 0.427609 0.427E-02 0.009554 0.830E-04 5670.5884
38 -247.569437 0.552E-03 0.427273 0.417E-02 0.009548 0.809E-04 5709.4928
39 -247.569344 0.554E-03 0.426619 0.420E-02 0.009532 0.808E-04 5746.8200
40 -247.569362 0.540E-03 0.426790 0.410E-02 0.009533 0.787E-04 5794.9048
41 -247.569491 0.540E-03 0.427554 0.406E-02 0.009554 0.793E-04 5851.8036
42 -247.569614 0.541E-03 0.428447 0.406E-02 0.009572 0.794E-04 5899.9895
43 -247.569548 0.534E-03 0.428070 0.399E-02 0.009560 0.784E-04 5953.0111
44 -247.569572 0.522E-03 0.428201 0.390E-02 0.009563 0.766E-04 5967.9796
45 -247.569616 0.512E-03 0.428427 0.382E-02 0.009571 0.753E-04 5998.8771
46 -247.569628 0.499E-03 0.428568 0.372E-02 0.009570 0.733E-04 6015.5833
47 -247.569664 0.489E-03 0.428679 0.364E-02 0.009579 0.718E-04 6060.3889
48 -247.569655 0.478E-03 0.428605 0.357E-02 0.009577 0.703E-04 6079.7116
49 -247.569697 0.470E-03 0.429044 0.352E-02 0.009581 0.689E-04 6108.5466
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746 -247.569052 0.125E-03 0.424831 0.101E-02 0.009485 0.169E-04 13087.8482
747 -247.569046 0.125E-03 0.424774 0.101E-02 0.009484 0.169E-04 13099.4542
748 -247.569051 0.125E-03 0.424818 0.101E-02 0.009485 0.169E-04 13104.5541
750 -247.569054 0.125E-03 0.424819 0.101E-02 0.009486 0.169E-04 13107.2821
751 -247.569058 0.125E-03 0.424853 0.101E-02 0.009486 0.169E-04 13117.7222
755 -247.569061 0.124E-03 0.424909 0.100E-02 0.009486 0.168E-04 13118.9638
756 -247.569069 0.125E-03 0.424965 0.100E-02 0.009487 0.168E-04 13123.6379
757 -247.569069 0.124E-03 0.424959 0.100E-02 0.009487 0.168E-04 13128.3027
758 -247.569070 0.124E-03 0.424966 0.999E-03 0.009487 0.167E-04 13133.1996
760 -247.569064 0.124E-03 0.424901 0.998E-03 0.009487 0.167E-04 13140.6761
761 -247.569063 0.124E-03 0.424895 0.997E-03 0.009487 0.167E-04 13151.0494
764 -247.569064 0.124E-03 0.424897 0.997E-03 0.009487 0.167E-04 13155.4952
766 -247.569061 0.124E-03 0.424874 0.995E-03 0.009487 0.167E-04 13160.0463
767 -247.569056 0.124E-03 0.424837 0.994E-03 0.009486 0.166E-04 13165.2499
768 -247.569058 0.123E-03 0.424843 0.993E-03 0.009486 0.166E-04 13169.8933
769 -247.569060 0.123E-03 0.424862 0.992E-03 0.009487 0.166E-04 13174.5791
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
9.486612607093513E-003
-------
.. >>>>> [ RES MEM : 6.530037 GB ] [ VIRT MEM : 16.228466 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33669.821074 s ] [ CPU TIME: 2208341.607125 s ] <<<<< ..
* Number of generators 2621434
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 6.565102 GB ] [ VIRT MEM : 16.264534 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33669.880336 s ] [ CPU TIME: 2208341.665599 s ] <<<<< ..
* Number of selectors 2621434
* pt2_n_tasks_max 263
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9282537432056023
Summary at N_det = 2621440
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -247.50725846
# PT2 -0.06180146 0.00012328
# rPT2 -0.06122068 0.00012212
#
# E+PT2 -247.56905992 0.00012328
# E+rPT2 -247.56847914 0.00012212
# ============ =============================
N_det = 2621440
N_states = 1
* State 1
< S^2 > = 4.403540102933251E-003
E = -247.507258458655
Variance = 0.424862060159383 +/- 9.915982642314559E-004
PT norm = 9.739924335996411E-002 +/- 8.525153171592121E-005
PT2 = -6.180145843552801E-002 +/- 1.232810476756143E-004
rPT2 = -6.122068154615737E-002 +/- 1.221225186505737E-004
E+PT2 = -247.569059917091 +/- 1.232810476756143E-004
E+rPT2 = -247.568479140202 +/- 1.221225186505737E-004
-----
Energy components
=================
State 1
---------
Vnn = 206.521977569841
Ven = -988.931210893256
Vee = 287.551823905029
Vecp = 0.000000000000000E+000
T = 247.350150959730
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0700 -247.59495307
-0.0796 -247.59478410
-0.0900 -247.59491059
-0.1021 -247.59418432
-0.1162 -247.59332590
-0.1328 -247.59308119
-0.1538 -247.59266161
=========== ===================
* Number of unique alpha determinants 381605
* Number of unique beta determinants 381566
.. >>>>> [ RES MEM : 7.215481 GB ] [ VIRT MEM : 16.917423 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36463.573431 s ] [ CPU TIME: 2211811.362899 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) 9.346913032233715
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -247.5072584586 0.004404 0.193E-02
1 -247.5185787585 0.003966 0.197E-03
2 -247.5188106594 0.003978 0.142E-04
3 -247.5188456943 0.003997 0.235E-05
4 -247.5188534706 0.003999 0.571E-06
5 -247.5188557329 0.003992 0.146E-06
6 -247.5188562908 0.003990 0.365E-07
7 -247.5188564326 0.003991 0.850E-08
8 -247.5188564638 0.003991 0.180E-08
9 -247.5188564703 0.003992 0.380E-09
10 -247.5188564716 0.003992 0.755E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 12.173843 GB ] [ VIRT MEM : 22.762356 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 67314.539045 s ] [ CPU TIME: 2246729.542913 s ] <<<<< ..
.. >>>>> [ RES MEM : 6.705170 GB ] [ VIRT MEM : 16.354137 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 67315.157104 s ] [ CPU TIME: 2246743.716232 s ] <<<<< ..
* Energy of state 1 -247.5188564715778
* S^2 of state 1 0.3992027848040650E-02
* Saved determinants 5242880
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 6.715275 GB ] [ VIRT MEM : 16.374161 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 67349.013450 s ] [ CPU TIME: 2247031.442385 s ] <<<<< ..
* Number of generators 5242868
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 6.905121 GB ] [ VIRT MEM : 16.632397 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 67351.650043 s ] [ CPU TIME: 2247151.216964 s ] <<<<< ..
* Number of selectors 5242868
* pt2_n_tasks_max 525
* PT2 Energy denominator -247.5188564715778
.. >>>>> [ RES MEM : 7.608387 GB ] [ VIRT MEM : 17.336510 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 67354.099455 s ] [ CPU TIME: 2247363.909149 s ] <<<<< ..
* Number of generators 5242868
* Number of comb teeth 100
.. >>>>> [ RES MEM : 7.608387 GB ] [ VIRT MEM : 17.336510 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 67354.171032 s ] [ CPU TIME: 2247363.980600 s ] <<<<< ..
* Number of selectors 5242868
* pt2_n_tasks_max 525
* Number of tasks 5615942
* Number of fragmented tasks 9933
* Number of threads for PT2 128
* Memory (Gb) 65.75576909020543
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -247.575330 0.193E-02 0.399459 0.212E-01 0.008415 0.156E-03 4882.0804
4 -247.575586 0.133E-02 0.401909 0.144E-01 0.008427 0.110E-03 5872.4007
5 -247.574920 0.123E-02 0.396552 0.123E-01 0.008342 0.123E-03 6653.8494
6 -247.574677 0.102E-02 0.393777 0.102E-01 0.008319 0.102E-03 7468.5249
7 -247.574009 0.110E-02 0.387721 0.106E-01 0.008250 0.113E-03 7997.9580
8 -247.573983 0.951E-03 0.386021 0.924E-02 0.008274 0.102E-03 8795.2850
9 -247.573674 0.892E-03 0.383988 0.835E-02 0.008224 0.103E-03 9530.1687
10 -247.573310 0.881E-03 0.380813 0.815E-02 0.008183 0.101E-03 9622.1195
11 -247.573475 0.813E-03 0.381952 0.742E-02 0.008210 0.951E-04 9753.6941
12 -247.573157 0.810E-03 0.380650 0.686E-02 0.008145 0.113E-03 10021.9876
13 -247.573307 0.756E-03 0.382305 0.647E-02 0.008157 0.105E-03 10159.2629
14 -247.573258 0.702E-03 0.382525 0.600E-02 0.008143 0.975E-04 10638.2838
15 -247.573386 0.673E-03 0.383319 0.571E-02 0.008162 0.927E-04 10919.2314
16 -247.573281 0.639E-03 0.382801 0.535E-02 0.008140 0.898E-04 10975.1920
17 -247.573636 0.697E-03 0.385889 0.589E-02 0.008180 0.936E-04 11082.8046
18 -247.573124 0.834E-03 0.381669 0.692E-02 0.008119 0.109E-03 11230.9947
19 -247.573211 0.793E-03 0.382059 0.656E-02 0.008136 0.104E-03 11594.3560
20 -247.573028 0.775E-03 0.380746 0.636E-02 0.008110 0.103E-03 11987.0440
21 -247.572778 0.775E-03 0.378411 0.646E-02 0.008085 0.100E-03 12047.5476
22 -247.572961 0.761E-03 0.379765 0.631E-02 0.008110 0.992E-04 12171.7587
23 -247.572656 0.787E-03 0.377285 0.649E-02 0.008070 0.103E-03 12289.5933
24 -247.572608 0.755E-03 0.376714 0.624E-02 0.008068 0.986E-04 12426.3768
25 -247.572421 0.748E-03 0.375352 0.613E-02 0.008043 0.978E-04 12540.8433
26 -247.572420 0.723E-03 0.375446 0.596E-02 0.008040 0.942E-04 12629.1133
27 -247.572410 0.696E-03 0.375608 0.574E-02 0.008034 0.908E-04 12962.8986
28 -247.572380 0.671E-03 0.375176 0.554E-02 0.008035 0.875E-04 13223.0508
29 -247.572719 0.727E-03 0.377592 0.581E-02 0.008083 0.976E-04 13483.0589
30 -247.572677 0.703E-03 0.377277 0.562E-02 0.008078 0.945E-04 13736.3693
31 -247.572553 0.691E-03 0.376551 0.549E-02 0.008056 0.940E-04 13834.7470
32 -247.572371 0.694E-03 0.374729 0.562E-02 0.008039 0.926E-04 13977.6355
33 -247.572492 0.684E-03 0.376017 0.558E-02 0.008048 0.909E-04 14081.2851
34 -247.572591 0.671E-03 0.377154 0.553E-02 0.008054 0.883E-04 14306.3930
35 -247.572615 0.652E-03 0.377496 0.538E-02 0.008055 0.858E-04 14416.5684
36 -247.572645 0.636E-03 0.377297 0.522E-02 0.008068 0.843E-04 14522.9471
37 -247.572711 0.622E-03 0.378007 0.513E-02 0.008072 0.821E-04 14637.6960
38 -247.572730 0.605E-03 0.378390 0.500E-02 0.008071 0.799E-04 14719.4883
39 -247.572751 0.590E-03 0.378726 0.488E-02 0.008070 0.778E-04 14829.0325
40 -247.572774 0.576E-03 0.379221 0.478E-02 0.008067 0.761E-04 14933.8164
41 -247.572856 0.568E-03 0.380010 0.473E-02 0.008075 0.746E-04 15116.7888
42 -247.572864 0.548E-03 0.380280 0.458E-02 0.008072 0.724E-04 15309.1068
43 -247.572895 0.536E-03 0.380461 0.447E-02 0.008077 0.709E-04 15506.2136
44 -247.572824 0.532E-03 0.379939 0.442E-02 0.008066 0.706E-04 15568.3301
45 -247.572836 0.520E-03 0.380188 0.432E-02 0.008066 0.691E-04 15642.2729
46 -247.572794 0.510E-03 0.379986 0.423E-02 0.008058 0.679E-04 15664.5603
47 -247.572694 0.510E-03 0.379236 0.419E-02 0.008043 0.685E-04 15776.5977
48 -247.572686 0.499E-03 0.379206 0.410E-02 0.008044 0.670E-04 15851.4132
49 -247.572756 0.494E-03 0.379933 0.408E-02 0.008051 0.660E-04 15909.6709
50 -247.572826 0.489E-03 0.380643 0.409E-02 0.008058 0.647E-04 16007.7896
51 -247.572776 0.481E-03 0.380108 0.404E-02 0.008054 0.635E-04 16073.5250
52 -247.572941 0.500E-03 0.381348 0.416E-02 0.008076 0.662E-04 16145.2135
53 -247.572918 0.491E-03 0.381055 0.409E-02 0.008076 0.649E-04 16188.1521
54 -247.572965 0.480E-03 0.381207 0.397E-02 0.008085 0.640E-04 16278.8156
55 -247.573021 0.474E-03 0.381734 0.393E-02 0.008092 0.632E-04 16346.5854
56 -247.572972 0.468E-03 0.381182 0.390E-02 0.008089 0.621E-04 16384.3026
57 -247.572954 0.458E-03 0.380945 0.381E-02 0.008089 0.608E-04 16394.2138
58 -247.572918 0.451E-03 0.380680 0.376E-02 0.008084 0.600E-04 16479.3317
59 -247.573070 0.469E-03 0.381980 0.392E-02 0.008102 0.618E-04 16498.6582
60 -247.573046 0.464E-03 0.381904 0.388E-02 0.008097 0.612E-04 16550.5128
61 -247.573131 0.464E-03 0.382564 0.387E-02 0.008108 0.612E-04 16623.6857
62 -247.573120 0.457E-03 0.382539 0.381E-02 0.008106 0.603E-04 16681.8582
63 -247.573213 0.459E-03 0.383304 0.382E-02 0.008117 0.604E-04 16774.7040
64 -247.573217 0.452E-03 0.383267 0.376E-02 0.008119 0.595E-04 16792.4688
65 -247.573205 0.445E-03 0.383150 0.371E-02 0.008118 0.586E-04 16822.5938
66 -247.573199 0.438E-03 0.383190 0.365E-02 0.008115 0.577E-04 16825.1281
67 -247.573124 0.438E-03 0.382469 0.367E-02 0.008108 0.572E-04 16891.4369
68 -247.573073 0.434E-03 0.382036 0.364E-02 0.008102 0.567E-04 16944.6698
69 -247.572991 0.436E-03 0.381351 0.365E-02 0.008091 0.569E-04 17028.3986
71 -247.573004 0.424E-03 0.381595 0.355E-02 0.008091 0.553E-04 17128.8522
72 -247.572923 0.426E-03 0.380976 0.357E-02 0.008080 0.557E-04 17134.3887
73 -247.572900 0.421E-03 0.380737 0.353E-02 0.008077 0.550E-04 17159.6879
74 -247.572957 0.419E-03 0.381397 0.354E-02 0.008081 0.544E-04 17264.4139
75 -247.573024 0.419E-03 0.381810 0.352E-02 0.008092 0.547E-04 17312.8479
76 -247.572964 0.418E-03 0.381338 0.350E-02 0.008084 0.545E-04 17362.2413
77 -247.573008 0.415E-03 0.381516 0.346E-02 0.008093 0.546E-04 17450.7408
78 -247.573033 0.410E-03 0.381907 0.344E-02 0.008092 0.539E-04 17519.6924
79 -247.573084 0.408E-03 0.382151 0.340E-02 0.008102 0.541E-04 17530.8643
80 -247.573111 0.404E-03 0.382443 0.337E-02 0.008105 0.535E-04 17624.3675
81 -247.573071 0.398E-03 0.382166 0.330E-02 0.008099 0.529E-04 17649.8092
82 -247.573100 0.394E-03 0.382484 0.328E-02 0.008101 0.523E-04 17714.1762
83 -247.573118 0.390E-03 0.382593 0.324E-02 0.008103 0.518E-04 17729.3286
84 -247.573120 0.385E-03 0.382817 0.321E-02 0.008100 0.512E-04 17799.4954
85 -247.573164 0.383E-03 0.383126 0.319E-02 0.008106 0.510E-04 17844.7566
86 -247.573132 0.380E-03 0.382893 0.316E-02 0.008102 0.506E-04 17919.1647
87 -247.573107 0.376E-03 0.382640 0.312E-02 0.008099 0.501E-04 17999.6402
88 -247.573076 0.372E-03 0.382438 0.310E-02 0.008094 0.497E-04 18006.0817
89 -247.573128 0.372E-03 0.382889 0.309E-02 0.008101 0.496E-04 18070.0311
90 -247.573180 0.371E-03 0.383290 0.309E-02 0.008108 0.495E-04 18081.7724
91 -247.573177 0.368E-03 0.383279 0.305E-02 0.008106 0.490E-04 18184.2071
92 -247.573182 0.364E-03 0.383308 0.302E-02 0.008108 0.485E-04 18229.5978
93 -247.573271 0.371E-03 0.383938 0.305E-02 0.008122 0.500E-04 18289.4302
94 -247.573252 0.367E-03 0.383766 0.302E-02 0.008120 0.496E-04 18308.8732
95 -247.573230 0.364E-03 0.383632 0.299E-02 0.008116 0.492E-04 18335.1856
96 -247.573270 0.363E-03 0.384203 0.302E-02 0.008118 0.487E-04 18407.7905
97 -247.573308 0.361E-03 0.384495 0.300E-02 0.008123 0.484E-04 18494.9797
98 -247.573308 0.357E-03 0.384630 0.297E-02 0.008121 0.480E-04 18521.8136
99 -247.573341 0.355E-03 0.384783 0.294E-02 0.008127 0.479E-04 18523.5966
100 -247.573262 0.360E-03 0.384100 0.299E-02 0.008118 0.483E-04 18573.5796
101 -247.573253 0.357E-03 0.384013 0.296E-02 0.008117 0.478E-04 18600.6529
102 -247.573222 0.355E-03 0.383799 0.294E-02 0.008112 0.476E-04 18603.4466
103 -247.573280 0.356E-03 0.384162 0.293E-02 0.008122 0.480E-04 18690.9760
104 -247.573282 0.352E-03 0.384259 0.291E-02 0.008120 0.476E-04 18782.0017
105 -247.573286 0.349E-03 0.384337 0.288E-02 0.008120 0.471E-04 18860.5201
106 -247.573261 0.347E-03 0.384126 0.286E-02 0.008117 0.467E-04 18862.0831
107 -247.573267 0.344E-03 0.384152 0.283E-02 0.008118 0.463E-04 18895.7557
108 -247.573241 0.342E-03 0.383956 0.282E-02 0.008114 0.460E-04 18902.8440
109 -247.573306 0.345E-03 0.384534 0.286E-02 0.008122 0.462E-04 18946.9233
110 -247.573302 0.342E-03 0.384535 0.283E-02 0.008121 0.458E-04 18994.0595
111 -247.573246 0.343E-03 0.384112 0.284E-02 0.008113 0.460E-04 19062.0064
112 -247.573263 0.341E-03 0.384292 0.282E-02 0.008114 0.456E-04 19084.8241
113 -247.573242 0.338E-03 0.384143 0.279E-02 0.008111 0.453E-04 19162.9655
114 -247.573185 0.340E-03 0.383687 0.281E-02 0.008104 0.455E-04 19233.7991
115 -247.573149 0.339E-03 0.383335 0.280E-02 0.008100 0.453E-04 19285.2561
116 -247.573143 0.336E-03 0.383369 0.278E-02 0.008098 0.449E-04 19293.3909
117 -247.573067 0.342E-03 0.382759 0.282E-02 0.008089 0.456E-04 19307.7071
118 -247.573032 0.342E-03 0.382542 0.282E-02 0.008083 0.456E-04 19356.0064
119 -247.573013 0.340E-03 0.382343 0.280E-02 0.008081 0.453E-04 19371.1019
120 -247.572946 0.344E-03 0.381840 0.283E-02 0.008072 0.459E-04 19463.8832
122 -247.572893 0.341E-03 0.381480 0.280E-02 0.008064 0.456E-04 19515.2155
123 -247.572862 0.340E-03 0.381184 0.279E-02 0.008061 0.454E-04 19595.3416
124 -247.572872 0.337E-03 0.381271 0.277E-02 0.008062 0.450E-04 19682.7941
125 -247.572886 0.335E-03 0.381425 0.275E-02 0.008063 0.447E-04 19764.9161
126 -247.572870 0.333E-03 0.381320 0.273E-02 0.008061 0.444E-04 19847.3717
127 -247.572853 0.330E-03 0.381151 0.272E-02 0.008059 0.440E-04 19862.8674
128 -247.572909 0.336E-03 0.381607 0.274E-02 0.008066 0.449E-04 19941.0138
129 -247.572917 0.333E-03 0.381773 0.273E-02 0.008065 0.445E-04 19952.5970
130 -247.572891 0.332E-03 0.381520 0.272E-02 0.008063 0.442E-04 19953.6230
131 -247.572863 0.330E-03 0.381306 0.270E-02 0.008059 0.441E-04 20020.9601
132 -247.572866 0.328E-03 0.381345 0.268E-02 0.008059 0.437E-04 20027.0692
133 -247.572845 0.326E-03 0.381255 0.266E-02 0.008055 0.436E-04 20032.3099
134 -247.572851 0.324E-03 0.381318 0.265E-02 0.008056 0.433E-04 20086.6272
135 -247.572864 0.321E-03 0.381487 0.263E-02 0.008056 0.429E-04 20120.4400
136 -247.572925 0.320E-03 0.382014 0.261E-02 0.008063 0.428E-04 20174.1894
137 -247.572935 0.318E-03 0.382085 0.259E-02 0.008065 0.425E-04 20263.8722
138 -247.572937 0.315E-03 0.382061 0.257E-02 0.008066 0.422E-04 20322.9594
139 -247.572927 0.313E-03 0.381880 0.256E-02 0.008066 0.419E-04 20346.9750
140 -247.572904 0.312E-03 0.381752 0.255E-02 0.008063 0.418E-04 20353.3471
141 -247.572920 0.310E-03 0.381908 0.253E-02 0.008065 0.416E-04 20397.6295
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1053 -247.572575 0.112E-03 0.379473 0.921E-03 0.008014 0.148E-04 35362.6714
1054 -247.572575 0.112E-03 0.379472 0.920E-03 0.008014 0.148E-04 35380.8570
1057 -247.572574 0.112E-03 0.379456 0.918E-03 0.008014 0.147E-04 35386.9064
1058 -247.572579 0.112E-03 0.379495 0.918E-03 0.008014 0.147E-04 35390.3002
1059 -247.572577 0.112E-03 0.379491 0.917E-03 0.008014 0.147E-04 35408.0673
1060 -247.572576 0.112E-03 0.379483 0.916E-03 0.008014 0.147E-04 35409.9502
1061 -247.572571 0.112E-03 0.379438 0.917E-03 0.008013 0.147E-04 35418.8785
1062 -247.572571 0.112E-03 0.379434 0.916E-03 0.008013 0.147E-04 35423.4253
1063 -247.572573 0.112E-03 0.379448 0.915E-03 0.008013 0.147E-04 35435.0633
1064 -247.572573 0.111E-03 0.379445 0.914E-03 0.008014 0.147E-04 35442.6161
1065 -247.572578 0.111E-03 0.379485 0.914E-03 0.008014 0.147E-04 35444.6088
1066 -247.572575 0.111E-03 0.379458 0.914E-03 0.008014 0.147E-04 35449.0871
1067 -247.572575 0.111E-03 0.379457 0.913E-03 0.008014 0.146E-04 35463.1898
1068 -247.572570 0.111E-03 0.379424 0.913E-03 0.008013 0.146E-04 35472.4028
1070 -247.572573 0.111E-03 0.379451 0.911E-03 0.008013 0.146E-04 35490.4695
1072 -247.572574 0.111E-03 0.379439 0.910E-03 0.008014 0.146E-04 35503.4043
1073 -247.572569 0.111E-03 0.379396 0.910E-03 0.008013 0.146E-04 35514.1089
1074 -247.572572 0.111E-03 0.379428 0.910E-03 0.008013 0.146E-04 35520.6903
1075 -247.572571 0.111E-03 0.379424 0.909E-03 0.008013 0.146E-04 35524.0117
1076 -247.572566 0.111E-03 0.379376 0.909E-03 0.008013 0.146E-04 35542.5629
1077 -247.572563 0.111E-03 0.379343 0.909E-03 0.008012 0.146E-04 35544.5392
1078 -247.572568 0.111E-03 0.379373 0.909E-03 0.008013 0.146E-04 35558.4992
1079 -247.572566 0.111E-03 0.379361 0.908E-03 0.008013 0.146E-04 35567.4581
1080 -247.572564 0.111E-03 0.379343 0.907E-03 0.008013 0.146E-04 35571.4195
1081 -247.572562 0.111E-03 0.379333 0.906E-03 0.008013 0.145E-04 35577.5525
1082 -247.572563 0.110E-03 0.379340 0.906E-03 0.008013 0.145E-04 35596.9935
1085 -247.572579 0.111E-03 0.379463 0.911E-03 0.008015 0.146E-04 35602.6779
1086 -247.572577 0.111E-03 0.379441 0.910E-03 0.008015 0.146E-04 35607.8430
1087 -247.572577 0.111E-03 0.379434 0.910E-03 0.008015 0.146E-04 35611.2839
1088 -247.572568 0.111E-03 0.379364 0.912E-03 0.008013 0.146E-04 35623.3738
1089 -247.572566 0.111E-03 0.379341 0.911E-03 0.008013 0.146E-04 35630.0402
1090 -247.572561 0.111E-03 0.379301 0.911E-03 0.008013 0.146E-04 35635.5565
1091 -247.572565 0.111E-03 0.379333 0.911E-03 0.008013 0.146E-04 35650.0973
1092 -247.572566 0.111E-03 0.379329 0.910E-03 0.008013 0.146E-04 35658.2249
1094 -247.572563 0.111E-03 0.379316 0.909E-03 0.008013 0.146E-04 35660.2139
1095 -247.572563 0.111E-03 0.379317 0.908E-03 0.008013 0.146E-04 35675.4558
1096 -247.572564 0.111E-03 0.379332 0.907E-03 0.008013 0.146E-04 35684.0055
1097 -247.572562 0.111E-03 0.379311 0.906E-03 0.008013 0.146E-04 35690.4139
1098 -247.572565 0.111E-03 0.379331 0.906E-03 0.008013 0.146E-04 35701.8548
1101 -247.572570 0.111E-03 0.379367 0.906E-03 0.008014 0.146E-04 35707.2133
1102 -247.572573 0.111E-03 0.379391 0.905E-03 0.008014 0.146E-04 35713.5919
1103 -247.572572 0.110E-03 0.379377 0.904E-03 0.008014 0.145E-04 35729.1628
1105 -247.572571 0.110E-03 0.379374 0.903E-03 0.008014 0.145E-04 35735.9940
1106 -247.572573 0.110E-03 0.379389 0.902E-03 0.008014 0.145E-04 35748.2687
1107 -247.572569 0.110E-03 0.379353 0.902E-03 0.008014 0.145E-04 35760.8202
1109 -247.572570 0.110E-03 0.379359 0.901E-03 0.008014 0.145E-04 35763.0430
1110 -247.572572 0.110E-03 0.379386 0.900E-03 0.008014 0.145E-04 35768.2888
1111 -247.572572 0.110E-03 0.379388 0.899E-03 0.008014 0.145E-04 35779.6363
1113 -247.572574 0.110E-03 0.379407 0.898E-03 0.008014 0.144E-04 35781.7664
1114 -247.572571 0.110E-03 0.379381 0.897E-03 0.008014 0.144E-04 35785.6729
1115 -247.572571 0.109E-03 0.379375 0.897E-03 0.008014 0.144E-04 35790.3543
1116 -247.572570 0.109E-03 0.379361 0.896E-03 0.008014 0.144E-04 35796.0813
1117 -247.572570 0.109E-03 0.379358 0.895E-03 0.008014 0.144E-04 35805.3879
1118 -247.572566 0.109E-03 0.379317 0.895E-03 0.008013 0.144E-04 35812.0984
1119 -247.572567 0.109E-03 0.379339 0.895E-03 0.008014 0.144E-04 35833.9047
1122 -247.572564 0.109E-03 0.379306 0.893E-03 0.008013 0.143E-04 35840.4893
1123 -247.572568 0.109E-03 0.379355 0.893E-03 0.008013 0.143E-04 35852.8974
1124 -247.572563 0.109E-03 0.379319 0.893E-03 0.008013 0.143E-04 35860.6130
1126 -247.572559 0.109E-03 0.379285 0.892E-03 0.008012 0.143E-04 35871.7440
1127 -247.572558 0.109E-03 0.379268 0.891E-03 0.008012 0.143E-04 35886.4398
1128 -247.572554 0.109E-03 0.379236 0.891E-03 0.008012 0.143E-04 35893.7649
1130 -247.572566 0.109E-03 0.379354 0.896E-03 0.008013 0.143E-04 35915.7073
1132 -247.572571 0.109E-03 0.379397 0.897E-03 0.008014 0.144E-04 35917.5904
1133 -247.572572 0.109E-03 0.379415 0.896E-03 0.008014 0.143E-04 35922.5042
1134 -247.572574 0.109E-03 0.379427 0.896E-03 0.008014 0.143E-04 35935.9359
1136 -247.572574 0.109E-03 0.379438 0.894E-03 0.008014 0.143E-04 35941.7109
1138 -247.572575 0.109E-03 0.379437 0.893E-03 0.008014 0.143E-04 35956.0064
1140 -247.572584 0.109E-03 0.379521 0.894E-03 0.008015 0.143E-04 35966.8691
1141 -247.572584 0.109E-03 0.379514 0.893E-03 0.008015 0.143E-04 35970.7501
1142 -247.572583 0.109E-03 0.379498 0.893E-03 0.008015 0.143E-04 35976.1414
1143 -247.572577 0.109E-03 0.379449 0.893E-03 0.008014 0.143E-04 35983.8661
1144 -247.572577 0.109E-03 0.379455 0.892E-03 0.008014 0.143E-04 35991.0784
1145 -247.572575 0.109E-03 0.379441 0.892E-03 0.008014 0.143E-04 35995.7812
1146 -247.572576 0.108E-03 0.379447 0.891E-03 0.008014 0.142E-04 35999.9266
1147 -247.572582 0.109E-03 0.379489 0.891E-03 0.008015 0.143E-04 36019.5435
1149 -247.572585 0.109E-03 0.379510 0.892E-03 0.008015 0.143E-04 36025.3432
1150 -247.572587 0.109E-03 0.379528 0.891E-03 0.008016 0.143E-04 36029.2265
1151 -247.572579 0.109E-03 0.379462 0.893E-03 0.008015 0.143E-04 36046.7461
1153 -247.572582 0.109E-03 0.379482 0.893E-03 0.008015 0.143E-04 36053.6085
1154 -247.572582 0.109E-03 0.379480 0.892E-03 0.008015 0.143E-04 36057.3550
1155 -247.572582 0.109E-03 0.379475 0.891E-03 0.008015 0.143E-04 36074.0754
1157 -247.572587 0.109E-03 0.379514 0.890E-03 0.008016 0.143E-04 36075.1190
1158 -247.572582 0.109E-03 0.379478 0.890E-03 0.008015 0.142E-04 36077.8424
1159 -247.572568 0.107E-03 0.379358 0.880E-03 0.008014 0.140E-04 36088.0155
1160 -247.572569 0.107E-03 0.379368 0.879E-03 0.008014 0.140E-04 36097.2845
1161 -247.572568 0.107E-03 0.379369 0.878E-03 0.008014 0.140E-04 36101.4703
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
8.013568095333020E-003
-------
.. >>>>> [ RES MEM : 7.828186 GB ] [ VIRT MEM : 17.669422 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 103479.178091 s ] [ CPU TIME: 6853344.740766 s ] <<<<< ..
* Number of generators 5242868
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.829926 GB ] [ VIRT MEM : 17.671375 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 103479.306628 s ] [ CPU TIME: 6853344.868559 s ] <<<<< ..
* Number of selectors 5242868
* pt2_n_tasks_max 525
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9378217137650460
Summary at N_det = 5242880
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -247.51885647
# PT2 -0.05371104 0.00010663
# rPT2 -0.05328404 0.00010579
#
# E+PT2 -247.57256751 0.00010663
# E+rPT2 -247.57214052 0.00010579
# ============ =============================
N_det = 5242880
N_states = 1
* State 1
< S^2 > = 3.992027848040650E-003
E = -247.518856471578
Variance = 0.379359828788101 +/- 8.773707672576523E-004
PT norm = 8.951853492619849E-002 +/- 7.797937611121324E-005
PT2 = -5.371103885730782E-002 +/- 1.066333848354175E-004
rPT2 = -5.328404354595760E-002 +/- 1.057856642117466E-004
E+PT2 = -247.572567510435 +/- 1.066333848354175E-004
E+rPT2 = -247.572140515124 +/- 1.057856642117466E-004
-----
Energy components
=================
State 1
---------
Vnn = 206.521977569841
Ven = -988.940055473068
Vee = 287.527569121497
Vecp = 0.000000000000000E+000
T = 247.371652310151
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0612 -247.59672181
-0.0700 -247.59585842
-0.0796 -247.59541282
-0.0900 -247.59529727
-0.1021 -247.59468263
-0.1162 -247.59392396
-0.1328 -247.59359953
=========== ===================
* Number of unique alpha determinants 649557
* Number of unique beta determinants 649564
.. >>>>> [ RES MEM : 9.208874 GB ] [ VIRT MEM : 19.243855 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 114265.093715 s ] [ CPU TIME: 6865376.806813 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 10485760
* Number of threads for diagonalization 128
* Memory(Gb) 18.09716214612126
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -247.5188564716 0.003992 0.170E-02
1 -247.5292361432 0.003515 0.165E-03
2 -247.5294527755 0.003521 0.110E-04
3 -247.5294825506 0.003543 0.197E-05
4 -247.5294894656 0.003542 0.522E-06
5 -247.5294915126 0.003536 0.140E-06
6 -247.5294920573 0.003534 0.385E-07
7 -247.5294922128 0.003534 0.962E-08
8 -247.5294922508 0.003534 0.233E-08
9 -247.5294922594 0.003535 0.544E-09
10 -247.5294922613 0.003535 0.122E-09
11 -247.5294922618 0.003535 0.276E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 20.871590 GB ] [ VIRT MEM : 32.107525 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 169381.303355 s ] [ CPU TIME: 6926909.767909 s ] <<<<< ..
.. >>>>> [ RES MEM : 9.465378 GB ] [ VIRT MEM : 19.293056 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 169382.507520 s ] [ CPU TIME: 6926911.990208 s ] <<<<< ..
* Energy of state 1 -247.5294922617886
* S^2 of state 1 0.3534781953395765E-02
* Saved determinants 10485760
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 9.492142 GB ] [ VIRT MEM : 19.332611 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 169451.618834 s ] [ CPU TIME: 6927439.273353 s ] <<<<< ..
* Number of generators 10485735
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 9.136768 GB ] [ VIRT MEM : 19.255844 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 169457.199715 s ] [ CPU TIME: 6927600.582009 s ] <<<<< ..
* Number of selectors 10485735
* pt2_n_tasks_max 870
* PT2 Energy denominator -247.5294922617886
.. >>>>> [ RES MEM : 10.781136 GB ] [ VIRT MEM : 20.897469 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 169463.675816 s ] [ CPU TIME: 6928151.365631 s ] <<<<< ..
* Number of generators 10485735
* Number of comb teeth 100
.. >>>>> [ RES MEM : 10.859119 GB ] [ VIRT MEM : 20.975597 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 169463.818991 s ] [ CPU TIME: 6928151.508665 s ] <<<<< ..
* Number of selectors 10485735
* pt2_n_tasks_max 870
* Number of tasks 11073123
* Number of fragmented tasks 10766
* Number of threads for PT2 128
* Memory (Gb) 66.35032790694386
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -247.573013 0.184E-02 0.317836 0.167E-01 0.006308 0.222E-03 931.0167
4 -247.573343 0.128E-02 0.321077 0.117E-01 0.006337 0.152E-03 1112.9610
5 -247.575269 0.228E-02 0.337785 0.199E-01 0.006574 0.280E-03 1270.8680
6 -247.574813 0.190E-02 0.332840 0.169E-01 0.006528 0.230E-03 1445.6476
7 -247.575744 0.187E-02 0.338500 0.153E-01 0.006680 0.250E-03 1536.7391
8 -247.575741 0.160E-02 0.337510 0.132E-01 0.006690 0.215E-03 1682.5780
9 -247.576017 0.144E-02 0.339147 0.117E-01 0.006733 0.194E-03 1814.8976
10 -247.576624 0.142E-02 0.344037 0.116E-01 0.006809 0.190E-03 1840.0356
11 -247.576515 0.129E-02 0.343182 0.105E-01 0.006794 0.172E-03 1871.5496
12 -247.575981 0.130E-02 0.338965 0.106E-01 0.006722 0.173E-03 1928.2645
13 -247.575965 0.120E-02 0.338179 0.977E-02 0.006732 0.159E-03 1950.6285
14 -247.575917 0.111E-02 0.337514 0.906E-02 0.006728 0.147E-03 2040.7742
15 -247.575835 0.103E-02 0.336508 0.847E-02 0.006720 0.137E-03 2107.2547
16 -247.575685 0.975E-03 0.335716 0.794E-02 0.006696 0.130E-03 2113.2096
17 -247.575426 0.952E-03 0.333790 0.771E-02 0.006657 0.128E-03 2144.0817
18 -247.575634 0.922E-03 0.335291 0.742E-02 0.006686 0.124E-03 2183.7742
19 -247.575713 0.877E-03 0.336043 0.707E-02 0.006693 0.118E-03 2274.5625
20 -247.575623 0.838E-03 0.335511 0.672E-02 0.006678 0.113E-03 2351.0884
21 -247.575611 0.796E-03 0.335451 0.638E-02 0.006675 0.108E-03 2361.4796
22 -247.575597 0.759E-03 0.335092 0.611E-02 0.006678 0.103E-03 2405.1989
23 -247.575627 0.726E-03 0.335581 0.585E-02 0.006678 0.980E-04 2418.1884
24 -247.575866 0.735E-03 0.337075 0.580E-02 0.006716 0.102E-03 2465.6441
25 -247.575705 0.723E-03 0.335953 0.567E-02 0.006692 0.100E-03 2503.6294
26 -247.575528 0.717E-03 0.334350 0.568E-02 0.006672 0.983E-04 2506.4040
27 -247.575438 0.695E-03 0.333525 0.553E-02 0.006662 0.951E-04 2580.7900
28 -247.575664 0.709E-03 0.335023 0.557E-02 0.006697 0.982E-04 2642.3997
29 -247.575414 0.729E-03 0.332958 0.577E-02 0.006666 0.998E-04 2694.5122
30 -247.575844 0.825E-03 0.336678 0.668E-02 0.006717 0.109E-03 2743.7319
31 -247.576037 0.821E-03 0.338014 0.659E-02 0.006746 0.110E-03 2769.8090
32 -247.576102 0.798E-03 0.338448 0.640E-02 0.006756 0.107E-03 2819.0499
33 -247.575918 0.792E-03 0.337068 0.633E-02 0.006729 0.107E-03 2844.6309
34 -247.575917 0.768E-03 0.337160 0.614E-02 0.006728 0.103E-03 2906.4630
35 -247.575809 0.751E-03 0.336070 0.601E-02 0.006718 0.101E-03 2937.5614
36 -247.575797 0.730E-03 0.336059 0.584E-02 0.006713 0.983E-04 2948.6472
37 -247.576033 0.749E-03 0.337443 0.588E-02 0.006753 0.103E-03 2970.1278
38 -247.575897 0.742E-03 0.336144 0.587E-02 0.006739 0.101E-03 2995.7989
39 -247.575974 0.727E-03 0.336549 0.573E-02 0.006754 0.995E-04 3027.6026
40 -247.575883 0.715E-03 0.335943 0.562E-02 0.006741 0.980E-04 3042.0190
41 -247.575838 0.699E-03 0.335803 0.548E-02 0.006732 0.959E-04 3084.1294
42 -247.575680 0.700E-03 0.334403 0.553E-02 0.006714 0.955E-04 3111.4531
43 -247.575618 0.686E-03 0.334269 0.540E-02 0.006700 0.943E-04 3141.0034
44 -247.575592 0.671E-03 0.334128 0.529E-02 0.006695 0.920E-04 3167.6666
45 -247.575618 0.656E-03 0.334371 0.517E-02 0.006699 0.900E-04 3174.3515
46 -247.575674 0.644E-03 0.334912 0.509E-02 0.006705 0.882E-04 3193.9039
47 -247.575761 0.635E-03 0.335783 0.503E-02 0.006713 0.867E-04 3211.7114
48 -247.575929 0.647E-03 0.337166 0.514E-02 0.006734 0.877E-04 3226.4178
49 -247.575811 0.645E-03 0.336228 0.512E-02 0.006718 0.873E-04 3244.1953
50 -247.575726 0.638E-03 0.335607 0.506E-02 0.006706 0.864E-04 3274.1157
51 -247.575729 0.625E-03 0.335830 0.497E-02 0.006703 0.844E-04 3279.1068
52 -247.575797 0.616E-03 0.336376 0.491E-02 0.006712 0.832E-04 3320.5098
54 -247.576010 0.612E-03 0.338338 0.491E-02 0.006736 0.821E-04 3324.5440
55 -247.576022 0.601E-03 0.338572 0.482E-02 0.006735 0.806E-04 3346.0448
56 -247.575966 0.593E-03 0.337964 0.477E-02 0.006731 0.793E-04 3369.4546
58 -247.576071 0.577E-03 0.339035 0.467E-02 0.006741 0.769E-04 3375.5404
60 -247.576064 0.559E-03 0.339152 0.455E-02 0.006738 0.744E-04 3396.9236
61 -247.575922 0.568E-03 0.337924 0.464E-02 0.006721 0.751E-04 3412.6428
62 -247.575955 0.560E-03 0.338131 0.457E-02 0.006726 0.740E-04 3427.9097
63 -247.575840 0.563E-03 0.337196 0.460E-02 0.006711 0.743E-04 3448.4441
65 -247.575823 0.547E-03 0.337215 0.448E-02 0.006706 0.723E-04 3461.1594
66 -247.575753 0.543E-03 0.336685 0.444E-02 0.006697 0.717E-04 3463.4012
67 -247.575653 0.544E-03 0.335849 0.445E-02 0.006685 0.717E-04 3478.6197
68 -247.575701 0.538E-03 0.336344 0.441E-02 0.006689 0.708E-04 3481.3533
69 -247.575766 0.534E-03 0.336799 0.437E-02 0.006698 0.704E-04 3499.3296
70 -247.575675 0.534E-03 0.336051 0.437E-02 0.006687 0.702E-04 3506.7323
71 -247.575644 0.528E-03 0.335803 0.433E-02 0.006682 0.693E-04 3529.7813
72 -247.575601 0.522E-03 0.335331 0.429E-02 0.006679 0.684E-04 3532.2912
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911 -247.575728 0.138E-03 0.335862 0.115E-02 0.006703 0.178E-04 7580.8836
918 -247.575736 0.139E-03 0.335935 0.116E-02 0.006704 0.179E-04 7582.5543
919 -247.575739 0.138E-03 0.335964 0.116E-02 0.006705 0.179E-04 7590.8389
920 -247.575736 0.138E-03 0.335945 0.116E-02 0.006704 0.178E-04 7594.2149
923 -247.575743 0.138E-03 0.335989 0.115E-02 0.006705 0.178E-04 7599.6794
929 -247.575760 0.138E-03 0.336097 0.115E-02 0.006708 0.178E-04 7605.1901
932 -247.575774 0.138E-03 0.336215 0.115E-02 0.006709 0.178E-04 7612.8853
933 -247.575769 0.138E-03 0.336175 0.115E-02 0.006709 0.178E-04 7614.4094
935 -247.575772 0.137E-03 0.336185 0.115E-02 0.006709 0.177E-04 7619.5650
938 -247.575774 0.137E-03 0.336194 0.114E-02 0.006710 0.177E-04 7632.4306
944 -247.575771 0.137E-03 0.336131 0.114E-02 0.006710 0.177E-04 7641.0485
946 -247.575768 0.136E-03 0.336102 0.114E-02 0.006710 0.176E-04 7645.1915
947 -247.575780 0.137E-03 0.336199 0.114E-02 0.006711 0.177E-04 7649.6930
954 -247.575773 0.136E-03 0.336140 0.114E-02 0.006711 0.176E-04 7664.1116
958 -247.575767 0.136E-03 0.336092 0.113E-02 0.006710 0.176E-04 7669.8753
964 -247.575751 0.135E-03 0.335954 0.113E-02 0.006708 0.175E-04 7683.7307
967 -247.575751 0.136E-03 0.335951 0.113E-02 0.006708 0.175E-04 7692.0382
969 -247.575747 0.135E-03 0.335925 0.113E-02 0.006707 0.175E-04 7704.0370
981 -247.575731 0.134E-03 0.335788 0.112E-02 0.006705 0.173E-04 7717.1111
985 -247.575726 0.134E-03 0.335750 0.112E-02 0.006704 0.173E-04 7720.8910
992 -247.575725 0.133E-03 0.335759 0.111E-02 0.006704 0.172E-04 7737.9405
998 -247.575737 0.133E-03 0.335845 0.111E-02 0.006706 0.172E-04 7741.7749
1001 -247.575730 0.133E-03 0.335784 0.111E-02 0.006705 0.171E-04 7748.1190
1003 -247.575727 0.133E-03 0.335770 0.111E-02 0.006704 0.171E-04 7757.9003
1015 -247.575744 0.131E-03 0.335944 0.110E-02 0.006706 0.170E-04 7766.2612
1016 -247.575741 0.131E-03 0.335919 0.110E-02 0.006706 0.169E-04 7771.5296
1027 -247.575764 0.129E-03 0.336042 0.108E-02 0.006710 0.166E-04 7784.9430
1029 -247.575778 0.129E-03 0.336178 0.108E-02 0.006711 0.166E-04 7789.1293
1032 -247.575777 0.129E-03 0.336163 0.108E-02 0.006711 0.166E-04 7791.8969
1035 -247.575772 0.129E-03 0.336110 0.108E-02 0.006711 0.165E-04 7795.8397
1036 -247.575778 0.129E-03 0.336154 0.108E-02 0.006711 0.165E-04 7800.5093
1040 -247.575778 0.128E-03 0.336154 0.108E-02 0.006712 0.165E-04 7801.7513
1042 -247.575777 0.128E-03 0.336151 0.107E-02 0.006711 0.165E-04 7804.9751
1043 -247.575780 0.128E-03 0.336179 0.107E-02 0.006712 0.164E-04 7808.9391
1049 -247.575805 0.128E-03 0.336399 0.107E-02 0.006715 0.164E-04 7816.6632
1053 -247.575798 0.128E-03 0.336323 0.107E-02 0.006714 0.164E-04 7825.0780
1057 -247.575795 0.127E-03 0.336298 0.107E-02 0.006714 0.164E-04 7833.4378
1064 -247.575797 0.127E-03 0.336298 0.106E-02 0.006714 0.163E-04 7835.1528
1067 -247.575790 0.126E-03 0.336253 0.106E-02 0.006713 0.163E-04 7843.6944
1070 -247.575806 0.127E-03 0.336382 0.106E-02 0.006715 0.163E-04 7847.2040
1072 -247.575805 0.127E-03 0.336376 0.106E-02 0.006715 0.163E-04 7852.1847
1074 -247.575798 0.127E-03 0.336316 0.106E-02 0.006714 0.163E-04 7855.9567
1076 -247.575800 0.126E-03 0.336344 0.106E-02 0.006714 0.163E-04 7859.4548
1078 -247.575801 0.126E-03 0.336339 0.106E-02 0.006715 0.162E-04 7877.0336
1092 -247.575825 0.125E-03 0.336496 0.105E-02 0.006719 0.162E-04 7885.2432
1095 -247.575817 0.125E-03 0.336433 0.105E-02 0.006717 0.162E-04 7888.3078
1097 -247.575819 0.125E-03 0.336442 0.105E-02 0.006718 0.161E-04 7895.0762
1100 -247.575817 0.125E-03 0.336418 0.105E-02 0.006717 0.161E-04 7896.3230
1103 -247.575818 0.125E-03 0.336443 0.104E-02 0.006717 0.161E-04 7902.9043
1106 -247.575815 0.124E-03 0.336413 0.104E-02 0.006717 0.160E-04 7905.9597
1109 -247.575813 0.124E-03 0.336388 0.104E-02 0.006717 0.160E-04 7909.5328
1119 -247.575827 0.123E-03 0.336489 0.103E-02 0.006719 0.159E-04 7924.5912
1122 -247.575818 0.123E-03 0.336417 0.103E-02 0.006718 0.159E-04 7927.3721
1126 -247.575831 0.123E-03 0.336523 0.103E-02 0.006719 0.158E-04 7935.4102
1127 -247.575828 0.123E-03 0.336502 0.103E-02 0.006719 0.158E-04 7939.3533
1130 -247.575826 0.123E-03 0.336472 0.103E-02 0.006719 0.158E-04 7951.6127
1138 -247.575837 0.122E-03 0.336524 0.102E-02 0.006721 0.157E-04 7953.8138
1140 -247.575833 0.122E-03 0.336499 0.102E-02 0.006720 0.157E-04 7955.9442
1143 -247.575836 0.121E-03 0.336526 0.102E-02 0.006721 0.156E-04 7960.3478
1152 -247.575845 0.121E-03 0.336612 0.101E-02 0.006722 0.156E-04 7974.0112
1153 -247.575846 0.121E-03 0.336616 0.101E-02 0.006722 0.156E-04 7976.6574
1159 -247.575843 0.120E-03 0.336567 0.101E-02 0.006722 0.155E-04 7984.7943
1163 -247.575832 0.120E-03 0.336481 0.101E-02 0.006720 0.155E-04 7992.7264
1167 -247.575822 0.120E-03 0.336401 0.100E-02 0.006719 0.155E-04 8016.1070
1176 -247.575811 0.119E-03 0.336291 0.999E-03 0.006718 0.154E-04 8019.5303
1188 -247.575818 0.118E-03 0.336352 0.992E-03 0.006719 0.152E-04 8037.3273
1197 -247.575801 0.118E-03 0.336209 0.987E-03 0.006717 0.152E-04 8041.8021
1203 -247.575814 0.117E-03 0.336312 0.984E-03 0.006718 0.151E-04 8051.3574
1205 -247.575815 0.117E-03 0.336322 0.982E-03 0.006718 0.151E-04 8052.9447
1207 -247.575807 0.117E-03 0.336255 0.982E-03 0.006717 0.151E-04 8058.5918
1215 -247.575810 0.117E-03 0.336264 0.979E-03 0.006718 0.150E-04 8065.7811
1216 -247.575807 0.117E-03 0.336232 0.978E-03 0.006718 0.150E-04 8074.1120
1225 -247.575797 0.116E-03 0.336176 0.976E-03 0.006716 0.150E-04 8079.1002
1228 -247.575793 0.116E-03 0.336145 0.974E-03 0.006715 0.150E-04 8089.2654
1234 -247.575793 0.116E-03 0.336141 0.970E-03 0.006715 0.149E-04 8092.2340
1241 -247.575798 0.115E-03 0.336191 0.968E-03 0.006716 0.148E-04 8105.9647
1246 -247.575786 0.115E-03 0.336082 0.966E-03 0.006715 0.148E-04 8109.3896
1252 -247.575813 0.114E-03 0.336287 0.957E-03 0.006718 0.146E-04 8120.5694
1257 -247.575813 0.114E-03 0.336299 0.955E-03 0.006718 0.146E-04 8123.6557
1262 -247.575824 0.114E-03 0.336417 0.956E-03 0.006719 0.146E-04 8130.1048
1269 -247.575815 0.113E-03 0.336338 0.953E-03 0.006718 0.145E-04 8138.7018
1273 -247.575813 0.113E-03 0.336337 0.950E-03 0.006718 0.145E-04 8143.3653
1277 -247.575802 0.113E-03 0.336251 0.948E-03 0.006716 0.145E-04 8151.7305
1278 -247.575797 0.113E-03 0.336206 0.949E-03 0.006716 0.145E-04 8153.8616
1279 -247.575794 0.113E-03 0.336181 0.948E-03 0.006715 0.145E-04 8165.2163
1291 -247.575790 0.112E-03 0.336154 0.945E-03 0.006715 0.144E-04 8169.9449
1294 -247.575788 0.112E-03 0.336129 0.943E-03 0.006715 0.144E-04 8178.2878
1298 -247.575792 0.112E-03 0.336167 0.941E-03 0.006715 0.143E-04 8180.5475
1304 -247.575805 0.112E-03 0.336276 0.939E-03 0.006717 0.143E-04 8189.4094
1307 -247.575803 0.111E-03 0.336261 0.937E-03 0.006716 0.143E-04 8196.5489
1316 -247.575838 0.112E-03 0.336545 0.941E-03 0.006721 0.143E-04 8205.0904
1326 -247.575836 0.111E-03 0.336511 0.935E-03 0.006721 0.143E-04 8218.4806
1332 -247.575838 0.111E-03 0.336510 0.932E-03 0.006721 0.142E-04 8220.0147
1336 -247.575824 0.111E-03 0.336391 0.932E-03 0.006720 0.142E-04 8226.4478
1339 -247.575817 0.111E-03 0.336344 0.931E-03 0.006719 0.142E-04 8229.4507
1340 -247.575818 0.111E-03 0.336357 0.930E-03 0.006719 0.142E-04 8234.8951
1347 -247.575796 0.111E-03 0.336172 0.929E-03 0.006716 0.142E-04 8238.5401
1354 -247.575806 0.110E-03 0.336248 0.928E-03 0.006717 0.142E-04 8253.1505
1362 -247.575804 0.110E-03 0.336260 0.930E-03 0.006717 0.142E-04 8257.2037
1371 -247.575799 0.110E-03 0.336215 0.926E-03 0.006716 0.141E-04 8267.3701
1372 -247.575797 0.110E-03 0.336187 0.926E-03 0.006716 0.141E-04 8269.5083
1375 -247.575809 0.110E-03 0.336286 0.927E-03 0.006717 0.141E-04 8272.5081
1377 -247.575809 0.110E-03 0.336291 0.927E-03 0.006717 0.141E-04 8280.8254
1379 -247.575808 0.110E-03 0.336287 0.926E-03 0.006717 0.141E-04 8281.8526
1384 -247.575813 0.110E-03 0.336346 0.926E-03 0.006718 0.141E-04 8284.8138
1386 -247.575815 0.110E-03 0.336347 0.924E-03 0.006718 0.141E-04 8287.6453
1398 -247.575824 0.109E-03 0.336424 0.915E-03 0.006719 0.139E-04 8293.4351
1399 -247.575824 0.108E-03 0.336418 0.915E-03 0.006719 0.139E-04 8304.0215
1400 -247.575821 0.108E-03 0.336400 0.914E-03 0.006719 0.139E-04 8305.8340
1401 -247.575820 0.108E-03 0.336392 0.914E-03 0.006719 0.139E-04 8307.1049
1411 -247.575811 0.108E-03 0.336320 0.911E-03 0.006718 0.138E-04 8319.4582
1421 -247.575811 0.107E-03 0.336341 0.906E-03 0.006717 0.138E-04 8331.8693
1425 -247.575815 0.107E-03 0.336369 0.904E-03 0.006718 0.137E-04 8342.2777
1442 -247.575813 0.106E-03 0.336350 0.896E-03 0.006718 0.136E-04 8353.4214
1443 -247.575815 0.106E-03 0.336363 0.895E-03 0.006718 0.136E-04 8355.8698
1455 -247.575822 0.106E-03 0.336420 0.890E-03 0.006719 0.136E-04 8370.9924
1465 -247.575817 0.106E-03 0.336370 0.890E-03 0.006718 0.136E-04 8384.7206
1471 -247.575815 0.106E-03 0.336356 0.888E-03 0.006718 0.135E-04 8392.8156
1485 -247.575815 0.105E-03 0.336372 0.883E-03 0.006718 0.135E-04 8403.2400
1487 -247.575815 0.105E-03 0.336366 0.882E-03 0.006718 0.134E-04 8407.4513
1492 -247.575805 0.105E-03 0.336279 0.880E-03 0.006717 0.134E-04 8414.7523
1500 -247.575799 0.104E-03 0.336230 0.876E-03 0.006716 0.134E-04 8428.7369
1512 -247.575816 0.104E-03 0.336383 0.872E-03 0.006718 0.133E-04 8433.6964
1513 -247.575818 0.104E-03 0.336401 0.872E-03 0.006718 0.133E-04 8435.2343
1519 -247.575823 0.103E-03 0.336444 0.870E-03 0.006719 0.133E-04 8440.2606
1522 -247.575819 0.103E-03 0.336410 0.869E-03 0.006718 0.132E-04 8443.5819
1530 -247.575812 0.103E-03 0.336340 0.865E-03 0.006718 0.132E-04 8466.9308
1546 -247.575784 0.101E-03 0.336120 0.850E-03 0.006714 0.129E-04 8472.9118
1553 -247.575775 0.101E-03 0.336061 0.848E-03 0.006713 0.129E-04 8474.1314
1554 -247.575776 0.101E-03 0.336070 0.847E-03 0.006713 0.129E-04 8479.0418
1558 -247.575767 0.100E-03 0.335989 0.846E-03 0.006712 0.128E-04 8485.1687
1566 -247.575764 0.100E-03 0.335957 0.843E-03 0.006711 0.128E-04 8490.3866
1568 -247.575763 0.999E-04 0.335945 0.842E-03 0.006711 0.128E-04 8492.8844
1569 -247.575763 0.999E-04 0.335941 0.842E-03 0.006711 0.128E-04 8499.1757
1583 -247.575763 0.993E-04 0.335931 0.837E-03 0.006711 0.127E-04 8508.8535
1584 -247.575763 0.993E-04 0.335937 0.836E-03 0.006711 0.127E-04 8510.2880
1592 -247.575759 0.989E-04 0.335886 0.833E-03 0.006711 0.126E-04 8522.7787
1596 -247.575757 0.987E-04 0.335863 0.832E-03 0.006711 0.126E-04 8530.6122
1605 -247.575759 0.983E-04 0.335893 0.829E-03 0.006711 0.126E-04 8533.3260
1611 -247.575760 0.982E-04 0.335906 0.828E-03 0.006711 0.126E-04 8535.4398
1612 -247.575758 0.981E-04 0.335888 0.828E-03 0.006711 0.125E-04 8536.7007
1615 -247.575762 0.980E-04 0.335939 0.827E-03 0.006711 0.125E-04 8540.7483
1617 -247.575760 0.979E-04 0.335929 0.826E-03 0.006711 0.125E-04 8547.2502
1623 -247.575771 0.979E-04 0.336012 0.826E-03 0.006712 0.125E-04 8548.9288
1632 -247.575772 0.975E-04 0.336026 0.822E-03 0.006712 0.125E-04 8560.2929
1633 -247.575770 0.975E-04 0.336005 0.822E-03 0.006712 0.125E-04 8566.2751
1647 -247.575793 0.973E-04 0.336170 0.819E-03 0.006715 0.124E-04 8573.6001
1655 -247.575780 0.970E-04 0.336068 0.817E-03 0.006714 0.124E-04 8586.4599
1658 -247.575777 0.969E-04 0.336040 0.816E-03 0.006713 0.124E-04 8587.5047
1662 -247.575781 0.967E-04 0.336065 0.814E-03 0.006714 0.124E-04 8597.6692
1673 -247.575799 0.967E-04 0.336218 0.814E-03 0.006716 0.124E-04 8599.6444
1686 -247.575808 0.964E-04 0.336315 0.811E-03 0.006717 0.123E-04 8610.9104
1692 -247.575805 0.961E-04 0.336284 0.809E-03 0.006716 0.123E-04 8615.9851
1700 -247.575796 0.959E-04 0.336215 0.808E-03 0.006715 0.123E-04 8622.5154
1713 -247.575799 0.955E-04 0.336234 0.804E-03 0.006716 0.122E-04 8637.3853
1720 -247.575795 0.953E-04 0.336205 0.803E-03 0.006715 0.122E-04 8647.2591
1763 -247.575762 0.927E-04 0.335966 0.783E-03 0.006710 0.118E-04 8661.0001
1774 -247.575764 0.923E-04 0.335976 0.779E-03 0.006711 0.118E-04 8666.8707
1775 -247.575761 0.923E-04 0.335958 0.779E-03 0.006710 0.118E-04 8687.9332
1833 -247.575747 0.908E-04 0.335865 0.767E-03 0.006708 0.116E-04 8688.9769
1876 -247.575744 0.898E-04 0.335849 0.759E-03 0.006708 0.114E-04 8693.3385
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
6.699488575377645E-003
-------
.. >>>>> [ RES MEM : 10.749172 GB ] [ VIRT MEM : 21.117493 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 178203.001494 s ] [ CPU TIME: 8035857.252974 s ] <<<<< ..
* Number of generators 10485735
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 10.674702 GB ] [ VIRT MEM : 21.042294 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 178203.268025 s ] [ CPU TIME: 8035857.518504 s ] <<<<< ..
* Number of selectors 10485735
* pt2_n_tasks_max 870
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9466574573529942
Summary at N_det = 10485760
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -247.52949226
# PT2 -0.04619226 0.00008715
# rPT2 -0.04588485 0.00008657
#
# E+PT2 -247.57568452 0.00008715
# E+rPT2 -247.57537711 0.00008657
# ============ =============================
N_det = 10485760
N_states = 1
* State 1
< S^2 > = 3.534781953395765E-003
E = -247.529492261789
Variance = 0.335389214087048 +/- 7.393482678910684E-004
PT norm = 8.185040363600930E-002 +/- 6.761763227845752E-005
PT2 = -4.619225508393866E-002 +/- 8.715021306326505E-005
rPT2 = -4.588485005521085E-002 +/- 8.657023675118275E-005
E+PT2 = -247.575684516873 +/- 8.715021306326505E-005
E+rPT2 = -247.575377111844 +/- 8.657023675118275E-005
-----
Energy components
=================
State 1
---------
Vnn = 206.521977569841
Ven = -988.946836426144
Vee = 287.504229769623
Vecp = 0.000000000000000E+000
T = 247.391136824891
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0533 -247.59544832
-0.0612 -247.59605382
-0.0700 -247.59581003
-0.0796 -247.59553815
-0.0900 -247.59542499
-0.1021 -247.59494584
-0.1162 -247.59431038
=========== ===================
* Number of unique alpha determinants 1111312
* Number of unique beta determinants 1111543
.. >>>>> [ RES MEM : 15.007092 GB ] [ VIRT MEM : 25.174339 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 178663.691543 s ] [ CPU TIME: 8039304.317550 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 20971520
* Number of threads for diagonalization 128
* Memory(Gb) 35.20955944061279
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -247.5294922618 0.003535 0.150E-02
1 -247.5389115570 0.003051 0.125E-03
2 -247.5391075385 0.003060 0.876E-05
3 -247.5391341165 0.003082 0.139E-05
4 -247.5391399079 0.003080 0.414E-06
5 -247.5391414456 0.003075 0.112E-06
6 -247.5391418787 0.003073 0.352E-07
7 -247.5391420142 0.003073 0.100E-07
8 -247.5391420516 0.003073 0.251E-08
9 -247.5391420611 0.003073 0.642E-09
10 -247.5391420634 0.003073 0.148E-09
11 -247.5391420639 0.003073 0.330E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 37.199413 GB ] [ VIRT MEM : 50.108990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 182370.059174 s ] [ CPU TIME: 8054938.090726 s ] <<<<< ..
.. >>>>> [ RES MEM : 14.230721 GB ] [ VIRT MEM : 24.325279 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 182372.453018 s ] [ CPU TIME: 8054940.475449 s ] <<<<< ..
* Energy of state 1 -247.5391420639298
* S^2 of state 1 0.3073105922637225E-02
* Saved determinants 20971520
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 14.221321 GB ] [ VIRT MEM : 24.325279 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 182513.369438 s ] [ CPU TIME: 8055888.164997 s ] <<<<< ..
* Number of generators 20971466
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 14.684181 GB ] [ VIRT MEM : 24.955227 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 182525.330434 s ] [ CPU TIME: 8056143.604255 s ] <<<<< ..
* Number of selectors 20971466
* pt2_n_tasks_max 870
* PT2 Energy denominator -247.5391420639298
.. >>>>> [ RES MEM : 17.527809 GB ] [ VIRT MEM : 27.783245 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 182540.586988 s ] [ CPU TIME: 8057423.042598 s ] <<<<< ..
* Number of generators 20971466
* Number of comb teeth 100
.. >>>>> [ RES MEM : 17.527809 GB ] [ VIRT MEM : 27.783245 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 182540.928749 s ] [ CPU TIME: 8057423.384197 s ] <<<<< ..
* Number of selectors 20971466
* pt2_n_tasks_max 870
* Number of tasks 21592577
* Number of fragmented tasks 11640
* Number of threads for PT2 128
* Memory (Gb) 67.49368628047407
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -247.576381 0.424E-02 0.279216 0.349E-01 0.005247 0.534E-03 1892.8830
4 -247.576176 0.285E-02 0.278097 0.235E-01 0.005221 0.359E-03 2268.3576
5 -247.577660 0.268E-02 0.291495 0.228E-01 0.005393 0.328E-03 2582.1625
6 -247.579287 0.275E-02 0.304504 0.229E-01 0.005597 0.340E-03 2902.9747
7 -247.579459 0.231E-02 0.304934 0.192E-01 0.005632 0.287E-03 3095.5544
8 -247.578294 0.233E-02 0.294628 0.197E-01 0.005492 0.286E-03 3411.3776
9 -247.578952 0.215E-02 0.299123 0.179E-01 0.005584 0.269E-03 3682.7535
10 -247.578686 0.194E-02 0.296227 0.162E-01 0.005557 0.242E-03 3750.6561
11 -247.578475 0.176E-02 0.295457 0.146E-01 0.005516 0.222E-03 3803.9120
12 -247.578626 0.161E-02 0.296577 0.134E-01 0.005533 0.203E-03 3922.2096
13 -247.578501 0.148E-02 0.294897 0.124E-01 0.005528 0.186E-03 3980.6210
14 -247.578329 0.138E-02 0.293690 0.115E-01 0.005505 0.174E-03 4163.6171
15 -247.578668 0.133E-02 0.296239 0.110E-01 0.005552 0.169E-03 4207.8572
16 -247.578669 0.124E-02 0.295659 0.103E-01 0.005559 0.158E-03 4239.8275
17 -247.578526 0.118E-02 0.294000 0.981E-02 0.005547 0.149E-03 4271.5028
18 -247.578382 0.112E-02 0.292908 0.929E-02 0.005528 0.141E-03 4363.5866
19 -247.578344 0.106E-02 0.292547 0.879E-02 0.005524 0.134E-03 4527.4697
20 -247.578438 0.101E-02 0.292418 0.833E-02 0.005552 0.130E-03 4720.7140
21 -247.578421 0.957E-03 0.292368 0.792E-02 0.005549 0.124E-03 4734.3773
22 -247.578175 0.945E-03 0.290611 0.775E-02 0.005513 0.123E-03 4794.0707
23 -247.577891 0.947E-03 0.288080 0.784E-02 0.005481 0.122E-03 4837.7761
24 -247.577949 0.908E-03 0.288651 0.752E-02 0.005487 0.117E-03 4902.2302
25 -247.578151 0.893E-03 0.290512 0.743E-02 0.005508 0.115E-03 4947.1799
26 -247.578070 0.861E-03 0.290013 0.715E-02 0.005495 0.111E-03 4985.1788
27 -247.577992 0.832E-03 0.289439 0.690E-02 0.005485 0.107E-03 5133.1035
28 -247.578159 0.818E-03 0.290614 0.673E-02 0.005508 0.106E-03 5270.1544
29 -247.578264 0.797E-03 0.291827 0.660E-02 0.005518 0.103E-03 5398.6494
30 -247.578603 0.841E-03 0.294598 0.696E-02 0.005560 0.108E-03 5517.3084
31 -247.578443 0.829E-03 0.293367 0.684E-02 0.005539 0.107E-03 5595.9869
32 -247.578306 0.812E-03 0.292264 0.669E-02 0.005521 0.105E-03 5682.8250
33 -247.578422 0.795E-03 0.293269 0.656E-02 0.005536 0.102E-03 5718.6226
34 -247.578483 0.775E-03 0.293868 0.640E-02 0.005543 0.997E-04 5839.4041
35 -247.578468 0.752E-03 0.293762 0.622E-02 0.005541 0.968E-04 5880.0498
36 -247.578544 0.735E-03 0.294861 0.614E-02 0.005546 0.944E-04 5923.4452
37 -247.578585 0.716E-03 0.295248 0.598E-02 0.005549 0.919E-04 5972.9413
38 -247.578570 0.699E-03 0.295019 0.584E-02 0.005549 0.896E-04 5998.0109
39 -247.578457 0.690E-03 0.294125 0.576E-02 0.005534 0.885E-04 6048.7254
40 -247.578391 0.675E-03 0.293485 0.565E-02 0.005528 0.865E-04 6102.5439
41 -247.578451 0.661E-03 0.293558 0.551E-02 0.005543 0.857E-04 6176.6276
42 -247.578854 0.758E-03 0.296429 0.611E-02 0.005602 0.101E-03 6245.9155
43 -247.578836 0.740E-03 0.296285 0.596E-02 0.005600 0.991E-04 6333.5671
44 -247.578812 0.724E-03 0.296074 0.583E-02 0.005596 0.969E-04 6335.2493
45 -247.578803 0.707E-03 0.295992 0.570E-02 0.005596 0.947E-04 6407.3574
47 -247.578912 0.681E-03 0.296666 0.549E-02 0.005614 0.915E-04 6457.0462
48 -247.578930 0.666E-03 0.296720 0.536E-02 0.005617 0.898E-04 6490.8461
49 -247.579093 0.673E-03 0.298160 0.544E-02 0.005637 0.901E-04 6502.8489
50 -247.579061 0.660E-03 0.297763 0.535E-02 0.005634 0.884E-04 6569.8262
51 -247.579091 0.648E-03 0.298169 0.526E-02 0.005635 0.866E-04 6593.5954
52 -247.579042 0.637E-03 0.297722 0.517E-02 0.005629 0.851E-04 6634.5670
53 -247.579048 0.624E-03 0.297599 0.508E-02 0.005633 0.834E-04 6649.1089
54 -247.579083 0.614E-03 0.297815 0.499E-02 0.005639 0.820E-04 6688.6738
55 -247.579199 0.613E-03 0.298699 0.497E-02 0.005655 0.821E-04 6695.2598
56 -247.579194 0.603E-03 0.298600 0.489E-02 0.005655 0.807E-04 6747.4549
58 -247.579184 0.582E-03 0.298663 0.473E-02 0.005651 0.779E-04 6781.8078
60 -247.579187 0.566E-03 0.298449 0.460E-02 0.005655 0.760E-04 6783.1612
61 -247.579147 0.559E-03 0.298085 0.454E-02 0.005650 0.749E-04 6840.0674
62 -247.579196 0.552E-03 0.298479 0.447E-02 0.005655 0.741E-04 6868.2208
63 -247.579154 0.545E-03 0.298001 0.443E-02 0.005652 0.730E-04 6889.3862
64 -247.579155 0.536E-03 0.298031 0.436E-02 0.005652 0.718E-04 6922.8977
65 -247.579068 0.535E-03 0.297336 0.434E-02 0.005641 0.717E-04 6934.2664
67 -247.578970 0.524E-03 0.296713 0.424E-02 0.005627 0.702E-04 6976.3386
69 -247.578854 0.516E-03 0.295895 0.417E-02 0.005610 0.692E-04 7035.9701
71 -247.579018 0.517E-03 0.297217 0.418E-02 0.005632 0.692E-04 7069.4817
74 -247.579048 0.540E-03 0.297684 0.445E-02 0.005632 0.710E-04 7161.7314
76 -247.579032 0.526E-03 0.297575 0.434E-02 0.005629 0.691E-04 7163.2176
77 -247.579038 0.519E-03 0.297570 0.428E-02 0.005631 0.682E-04 7219.4872
78 -247.579029 0.513E-03 0.297518 0.423E-02 0.005629 0.674E-04 7255.7215
80 -247.579125 0.511E-03 0.298356 0.422E-02 0.005641 0.668E-04 7304.8907
81 -247.579145 0.505E-03 0.298485 0.417E-02 0.005644 0.660E-04 7312.4762
82 -247.579086 0.502E-03 0.297899 0.416E-02 0.005638 0.654E-04 7338.5329
83 -247.579070 0.496E-03 0.297767 0.411E-02 0.005637 0.647E-04 7355.1197
84 -247.579099 0.491E-03 0.298102 0.408E-02 0.005639 0.639E-04 7360.4337
85 -247.579087 0.485E-03 0.298018 0.403E-02 0.005637 0.632E-04 7404.5282
86 -247.579067 0.481E-03 0.297960 0.399E-02 0.005633 0.626E-04 7429.0196
87 -247.579018 0.478E-03 0.297563 0.396E-02 0.005627 0.622E-04 7450.2845
89 -247.579082 0.470E-03 0.297892 0.389E-02 0.005638 0.615E-04 7499.4928
90 -247.579080 0.465E-03 0.297871 0.384E-02 0.005638 0.609E-04 7500.4928
91 -247.579106 0.461E-03 0.298213 0.382E-02 0.005639 0.602E-04 7544.6639
92 -247.579113 0.456E-03 0.298339 0.378E-02 0.005639 0.595E-04 7548.6175
93 -247.579029 0.458E-03 0.297690 0.379E-02 0.005628 0.600E-04 7595.1772
94 -247.578983 0.456E-03 0.297376 0.376E-02 0.005621 0.598E-04 7610.6798
95 -247.578930 0.454E-03 0.296904 0.375E-02 0.005614 0.595E-04 7613.7381
96 -247.578937 0.449E-03 0.296903 0.372E-02 0.005616 0.589E-04 7639.4534
97 -247.578868 0.450E-03 0.296304 0.373E-02 0.005608 0.589E-04 7648.6216
98 -247.578908 0.446E-03 0.296538 0.370E-02 0.005614 0.583E-04 7696.0427
100 -247.578933 0.438E-03 0.296813 0.363E-02 0.005616 0.571E-04 7707.8013
101 -247.578945 0.434E-03 0.296872 0.360E-02 0.005618 0.566E-04 7733.1576
104 -247.578853 0.426E-03 0.296307 0.353E-02 0.005604 0.555E-04 7797.9831
105 -247.578892 0.424E-03 0.296673 0.352E-02 0.005609 0.552E-04 7826.2287
109 -247.578963 0.416E-03 0.297295 0.346E-02 0.005617 0.539E-04 7837.8862
110 -247.578922 0.414E-03 0.297019 0.344E-02 0.005611 0.538E-04 7909.9037
111 -247.578905 0.411E-03 0.296941 0.341E-02 0.005608 0.534E-04 7919.6431
113 -247.578957 0.405E-03 0.297340 0.337E-02 0.005615 0.527E-04 7964.9224
114 -247.578958 0.402E-03 0.297276 0.334E-02 0.005616 0.523E-04 7984.9859
115 -247.578942 0.399E-03 0.297285 0.331E-02 0.005612 0.519E-04 8023.0112
120 -247.578836 0.389E-03 0.296320 0.324E-02 0.005600 0.506E-04 8078.5499
122 -247.578872 0.386E-03 0.296618 0.320E-02 0.005604 0.502E-04 8102.5152
123 -247.578869 0.383E-03 0.296629 0.318E-02 0.005603 0.498E-04 8122.2711
124 -247.578888 0.380E-03 0.296781 0.315E-02 0.005605 0.494E-04 8186.1500
125 -247.578940 0.381E-03 0.297259 0.317E-02 0.005612 0.495E-04 8208.6895
126 -247.578946 0.378E-03 0.297307 0.314E-02 0.005612 0.491E-04 8265.6430
128 -247.578980 0.375E-03 0.297500 0.311E-02 0.005618 0.489E-04 8285.8922
129 -247.578979 0.372E-03 0.297498 0.309E-02 0.005617 0.486E-04 8301.1202
131 -247.578981 0.367E-03 0.297485 0.304E-02 0.005618 0.479E-04 8302.5255
132 -247.578986 0.364E-03 0.297460 0.301E-02 0.005620 0.476E-04 8355.9127
134 -247.578952 0.360E-03 0.297125 0.298E-02 0.005617 0.469E-04 8359.9637
135 -247.578942 0.357E-03 0.296972 0.296E-02 0.005617 0.466E-04 8379.2285
136 -247.578978 0.356E-03 0.297362 0.296E-02 0.005620 0.464E-04 8395.8773
137 -247.578943 0.355E-03 0.297064 0.296E-02 0.005616 0.462E-04 8443.1839
138 -247.578877 0.359E-03 0.296513 0.299E-02 0.005607 0.466E-04 8485.7052
141 -247.579007 0.377E-03 0.297654 0.313E-02 0.005622 0.488E-04 8487.2920
142 -247.579025 0.374E-03 0.297767 0.311E-02 0.005625 0.485E-04 8502.2862
143 -247.579078 0.376E-03 0.298166 0.311E-02 0.005633 0.487E-04 8554.7579
145 -247.579077 0.370E-03 0.298170 0.307E-02 0.005632 0.481E-04 8580.6530
147 -247.579139 0.373E-03 0.298730 0.311E-02 0.005638 0.481E-04 8639.7188
148 -247.579060 0.378E-03 0.298065 0.315E-02 0.005628 0.487E-04 8656.2365
149 -247.579081 0.376E-03 0.298232 0.314E-02 0.005631 0.485E-04 8672.3699
151 -247.579096 0.372E-03 0.298406 0.310E-02 0.005632 0.478E-04 8677.8951
152 -247.579085 0.370E-03 0.298359 0.308E-02 0.005630 0.476E-04 8731.4915
153 -247.579068 0.367E-03 0.298220 0.307E-02 0.005628 0.473E-04 8747.2009
154 -247.579113 0.368E-03 0.298633 0.307E-02 0.005633 0.473E-04 8766.7100
155 -247.579124 0.366E-03 0.298714 0.305E-02 0.005635 0.470E-04 8823.1873
156 -247.579151 0.364E-03 0.298987 0.305E-02 0.005637 0.468E-04 8846.7733
157 -247.579163 0.362E-03 0.299000 0.303E-02 0.005640 0.466E-04 8864.3362
159 -247.579190 0.360E-03 0.299310 0.303E-02 0.005643 0.462E-04 8867.0905
160 -247.579146 0.361E-03 0.298941 0.303E-02 0.005637 0.463E-04 8916.6808
163 -247.579186 0.357E-03 0.299265 0.299E-02 0.005642 0.458E-04 8957.6291
165 -247.579269 0.368E-03 0.299886 0.307E-02 0.005653 0.475E-04 9014.3713
168 -247.579264 0.364E-03 0.299855 0.303E-02 0.005653 0.468E-04 9037.4297
169 -247.579285 0.362E-03 0.300012 0.301E-02 0.005655 0.466E-04 9049.7383
170 -247.579252 0.361E-03 0.299751 0.301E-02 0.005651 0.465E-04 9100.4768
171 -247.579247 0.359E-03 0.299800 0.299E-02 0.005649 0.463E-04 9108.0540
172 -247.579243 0.357E-03 0.299830 0.297E-02 0.005648 0.461E-04 9142.8768
174 -247.579280 0.354E-03 0.300011 0.294E-02 0.005654 0.458E-04 9156.1796
175 -247.579262 0.352E-03 0.299888 0.293E-02 0.005651 0.456E-04 9200.1960
176 -247.579269 0.350E-03 0.299944 0.291E-02 0.005652 0.453E-04 9219.3902
177 -247.579248 0.349E-03 0.299770 0.290E-02 0.005649 0.452E-04 9237.8985
181 -247.579226 0.342E-03 0.299599 0.284E-02 0.005646 0.443E-04 9291.0672
182 -247.579232 0.340E-03 0.299622 0.283E-02 0.005647 0.441E-04 9312.9680
185 -247.579215 0.337E-03 0.299444 0.280E-02 0.005646 0.435E-04 9330.7172
188 -247.579214 0.335E-03 0.299465 0.279E-02 0.005645 0.434E-04 9377.9189
189 -247.579206 0.334E-03 0.299422 0.277E-02 0.005644 0.432E-04 9408.9080
190 -247.579203 0.332E-03 0.299346 0.276E-02 0.005644 0.430E-04 9431.4563
192 -247.579147 0.331E-03 0.298900 0.275E-02 0.005637 0.428E-04 9461.6640
193 -247.579137 0.329E-03 0.298797 0.274E-02 0.005636 0.426E-04 9476.2360
194 -247.579164 0.329E-03 0.298965 0.273E-02 0.005640 0.426E-04 9501.2533
195 -247.579204 0.329E-03 0.299344 0.274E-02 0.005644 0.426E-04 9525.6023
198 -247.579203 0.325E-03 0.299347 0.270E-02 0.005644 0.421E-04 9567.5270
201 -247.579246 0.321E-03 0.299779 0.267E-02 0.005649 0.415E-04 9592.9318
203 -247.579223 0.319E-03 0.299562 0.266E-02 0.005646 0.412E-04 9617.2454
206 -247.579254 0.315E-03 0.299831 0.263E-02 0.005650 0.407E-04 9655.0161
207 -247.579249 0.313E-03 0.299799 0.261E-02 0.005649 0.405E-04 9674.3568
208 -247.579223 0.313E-03 0.299566 0.261E-02 0.005646 0.404E-04 9687.5154
213 -247.579205 0.307E-03 0.299342 0.256E-02 0.005644 0.397E-04 9708.8124
215 -247.579214 0.306E-03 0.299410 0.256E-02 0.005646 0.395E-04 9754.0337
216 -247.579214 0.305E-03 0.299402 0.254E-02 0.005646 0.393E-04 9779.7488
218 -247.579193 0.302E-03 0.299295 0.252E-02 0.005642 0.391E-04 9809.9989
220 -247.579194 0.300E-03 0.299283 0.250E-02 0.005642 0.387E-04 9835.7451
221 -247.579175 0.299E-03 0.299129 0.250E-02 0.005640 0.387E-04 9857.4144
223 -247.579156 0.297E-03 0.298933 0.248E-02 0.005638 0.384E-04 9869.1075
224 -247.579163 0.296E-03 0.298988 0.247E-02 0.005639 0.382E-04 9893.8169
226 -247.579129 0.294E-03 0.298684 0.245E-02 0.005635 0.379E-04 9917.4693
227 -247.579141 0.293E-03 0.298771 0.244E-02 0.005637 0.378E-04 9938.2785
228 -247.579117 0.292E-03 0.298577 0.244E-02 0.005633 0.378E-04 9973.4704
229 -247.579117 0.291E-03 0.298593 0.243E-02 0.005633 0.376E-04 9992.0516
231 -247.579133 0.290E-03 0.298744 0.242E-02 0.005635 0.375E-04 10011.4495
232 -247.579142 0.289E-03 0.298826 0.241E-02 0.005636 0.373E-04 10039.1586
235 -247.579171 0.288E-03 0.299056 0.240E-02 0.005640 0.372E-04 10065.2877
237 -247.579183 0.286E-03 0.299154 0.238E-02 0.005642 0.369E-04 10085.6474
240 -247.579165 0.285E-03 0.298992 0.238E-02 0.005640 0.368E-04 10102.4956
241 -247.579141 0.285E-03 0.298779 0.238E-02 0.005637 0.367E-04 10120.6819
242 -247.579179 0.286E-03 0.299048 0.239E-02 0.005642 0.369E-04 10131.3080
244 -247.579145 0.285E-03 0.298750 0.238E-02 0.005638 0.367E-04 10156.3634
245 -247.579141 0.284E-03 0.298705 0.237E-02 0.005638 0.366E-04 10178.6253
247 -247.579166 0.283E-03 0.298886 0.236E-02 0.005641 0.366E-04 10194.4201
248 -247.579164 0.282E-03 0.298869 0.235E-02 0.005641 0.365E-04 10215.4109
250 -247.579128 0.281E-03 0.298546 0.234E-02 0.005637 0.363E-04 10221.4454
251 -247.579165 0.283E-03 0.298855 0.235E-02 0.005642 0.365E-04 10247.9495
253 -247.579168 0.282E-03 0.298908 0.235E-02 0.005641 0.363E-04 10271.6511
254 -247.579201 0.281E-03 0.299129 0.235E-02 0.005646 0.362E-04 10287.5911
255 -247.579198 0.280E-03 0.299145 0.234E-02 0.005645 0.361E-04 10306.1834
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1312 -247.578813 0.111E-03 0.296188 0.947E-03 0.005595 0.141E-04 16012.7434
1314 -247.578815 0.111E-03 0.296199 0.946E-03 0.005595 0.140E-04 16020.0856
1315 -247.578820 0.111E-03 0.296247 0.947E-03 0.005596 0.140E-04 16025.0736
1318 -247.578828 0.112E-03 0.296322 0.954E-03 0.005596 0.141E-04 16030.5807
1322 -247.578826 0.111E-03 0.296319 0.953E-03 0.005596 0.141E-04 16041.0133
1325 -247.578823 0.111E-03 0.296306 0.951E-03 0.005596 0.140E-04 16050.2914
1337 -247.578809 0.111E-03 0.296230 0.946E-03 0.005593 0.140E-04 16079.3226
1346 -247.578805 0.110E-03 0.296191 0.942E-03 0.005593 0.139E-04 16098.8417
1348 -247.578802 0.110E-03 0.296176 0.942E-03 0.005592 0.139E-04 16102.9034
1351 -247.578803 0.110E-03 0.296188 0.940E-03 0.005592 0.139E-04 16115.0613
1354 -247.578799 0.110E-03 0.296153 0.938E-03 0.005592 0.139E-04 16118.5721
1356 -247.578805 0.110E-03 0.296190 0.937E-03 0.005593 0.138E-04 16122.4561
1362 -247.578811 0.109E-03 0.296236 0.935E-03 0.005593 0.138E-04 16149.4980
1377 -247.578856 0.109E-03 0.296621 0.933E-03 0.005599 0.137E-04 16172.0338
1384 -247.578859 0.109E-03 0.296650 0.930E-03 0.005599 0.137E-04 16190.1476
1386 -247.578860 0.109E-03 0.296669 0.930E-03 0.005599 0.137E-04 16194.3681
1391 -247.578865 0.109E-03 0.296693 0.929E-03 0.005600 0.137E-04 16208.6488
1393 -247.578861 0.108E-03 0.296671 0.929E-03 0.005600 0.137E-04 16212.0719
1400 -247.578868 0.108E-03 0.296729 0.926E-03 0.005600 0.136E-04 16232.8443
1403 -247.578865 0.108E-03 0.296701 0.927E-03 0.005600 0.136E-04 16241.7967
1413 -247.578882 0.108E-03 0.296817 0.924E-03 0.005602 0.136E-04 16265.8054
1420 -247.578887 0.108E-03 0.296872 0.923E-03 0.005603 0.136E-04 16287.6901
1428 -247.578890 0.108E-03 0.296898 0.919E-03 0.005603 0.136E-04 16313.5449
1429 -247.578887 0.108E-03 0.296869 0.919E-03 0.005603 0.136E-04 16317.5156
1439 -247.578892 0.107E-03 0.296932 0.915E-03 0.005603 0.135E-04 16325.2381
1442 -247.578890 0.107E-03 0.296925 0.914E-03 0.005603 0.135E-04 16352.7852
1452 -247.578889 0.106E-03 0.296923 0.909E-03 0.005602 0.134E-04 16355.7772
1461 -247.578890 0.106E-03 0.296944 0.905E-03 0.005602 0.134E-04 16391.6197
1468 -247.578881 0.106E-03 0.296856 0.903E-03 0.005601 0.133E-04 16392.9585
1469 -247.578881 0.106E-03 0.296853 0.903E-03 0.005601 0.133E-04 16396.0599
1472 -247.578881 0.105E-03 0.296845 0.901E-03 0.005602 0.133E-04 16413.6399
1478 -247.578874 0.105E-03 0.296793 0.898E-03 0.005601 0.133E-04 16416.5158
1485 -247.578886 0.105E-03 0.296897 0.897E-03 0.005602 0.133E-04 16418.5771
1490 -247.578869 0.105E-03 0.296763 0.897E-03 0.005600 0.133E-04 16444.6831
1492 -247.578870 0.105E-03 0.296773 0.896E-03 0.005600 0.133E-04 16457.4115
1503 -247.578882 0.105E-03 0.296890 0.892E-03 0.005601 0.132E-04 16470.9349
1508 -247.578872 0.104E-03 0.296804 0.890E-03 0.005600 0.132E-04 16483.2157
1509 -247.578873 0.104E-03 0.296807 0.890E-03 0.005600 0.132E-04 16487.6308
1519 -247.578853 0.102E-03 0.296665 0.872E-03 0.005597 0.129E-04 16499.3886
1522 -247.578845 0.102E-03 0.296591 0.871E-03 0.005596 0.129E-04 16509.2386
1535 -247.578857 0.102E-03 0.296731 0.869E-03 0.005597 0.128E-04 16538.1724
1541 -247.578865 0.102E-03 0.296805 0.868E-03 0.005598 0.128E-04 16548.1620
1547 -247.578871 0.101E-03 0.296860 0.866E-03 0.005599 0.128E-04 16563.0608
1553 -247.578869 0.101E-03 0.296846 0.865E-03 0.005599 0.128E-04 16573.4522
1554 -247.578870 0.101E-03 0.296862 0.864E-03 0.005599 0.128E-04 16574.9111
1556 -247.578870 0.101E-03 0.296857 0.863E-03 0.005599 0.128E-04 16578.6498
1562 -247.578871 0.101E-03 0.296864 0.861E-03 0.005599 0.127E-04 16589.0319
1565 -247.578862 0.101E-03 0.296784 0.861E-03 0.005598 0.127E-04 16595.0292
1568 -247.578861 0.101E-03 0.296771 0.859E-03 0.005598 0.127E-04 16602.1943
1582 -247.578856 0.999E-04 0.296721 0.854E-03 0.005597 0.126E-04 16629.8262
1588 -247.578848 0.999E-04 0.296662 0.853E-03 0.005596 0.126E-04 16638.4941
1597 -247.578853 0.995E-04 0.296690 0.850E-03 0.005597 0.126E-04 16652.1216
1601 -247.578849 0.993E-04 0.296654 0.849E-03 0.005596 0.125E-04 16663.1890
1602 -247.578850 0.993E-04 0.296658 0.848E-03 0.005597 0.125E-04 16666.4119
1603 -247.578854 0.993E-04 0.296687 0.848E-03 0.005597 0.125E-04 16671.1136
1605 -247.578857 0.992E-04 0.296704 0.847E-03 0.005598 0.125E-04 16674.4854
1611 -247.578863 0.989E-04 0.296752 0.845E-03 0.005598 0.125E-04 16680.7274
1613 -247.578860 0.988E-04 0.296728 0.844E-03 0.005598 0.125E-04 16693.1648
1617 -247.578858 0.986E-04 0.296715 0.842E-03 0.005598 0.125E-04 16695.4015
1630 -247.578848 0.981E-04 0.296622 0.837E-03 0.005597 0.124E-04 16722.8321
1633 -247.578849 0.980E-04 0.296631 0.836E-03 0.005597 0.124E-04 16727.3046
1641 -247.578847 0.978E-04 0.296602 0.834E-03 0.005597 0.124E-04 16742.3281
1646 -247.578846 0.975E-04 0.296595 0.832E-03 0.005596 0.123E-04 16780.3272
1662 -247.578858 0.973E-04 0.296701 0.831E-03 0.005598 0.123E-04 16784.9291
1663 -247.578858 0.972E-04 0.296701 0.831E-03 0.005598 0.123E-04 16805.1209
1678 -247.578855 0.969E-04 0.296689 0.828E-03 0.005597 0.122E-04 16813.6601
1680 -247.578859 0.968E-04 0.296711 0.827E-03 0.005598 0.122E-04 16820.6806
1688 -247.578847 0.958E-04 0.296594 0.819E-03 0.005597 0.121E-04 16832.3029
1694 -247.578852 0.957E-04 0.296642 0.819E-03 0.005597 0.121E-04 16847.2350
1695 -247.578853 0.957E-04 0.296648 0.819E-03 0.005597 0.121E-04 16862.9101
1708 -247.578836 0.952E-04 0.296507 0.814E-03 0.005595 0.120E-04 16871.6244
1710 -247.578839 0.954E-04 0.296537 0.816E-03 0.005596 0.120E-04 16879.4706
1721 -247.578827 0.951E-04 0.296445 0.813E-03 0.005594 0.120E-04 16912.1687
1735 -247.578813 0.947E-04 0.296355 0.809E-03 0.005592 0.119E-04 16923.7552
1744 -247.578810 0.944E-04 0.296326 0.807E-03 0.005592 0.119E-04 16937.6576
1748 -247.578806 0.943E-04 0.296280 0.807E-03 0.005591 0.119E-04 16958.7188
1758 -247.578809 0.940E-04 0.296320 0.803E-03 0.005591 0.119E-04 16964.9461
1763 -247.578803 0.938E-04 0.296273 0.802E-03 0.005591 0.118E-04 16969.0310
1769 -247.578808 0.936E-04 0.296300 0.800E-03 0.005591 0.118E-04 16980.3456
1777 -247.578808 0.934E-04 0.296316 0.798E-03 0.005591 0.118E-04 16995.0449
1780 -247.578804 0.934E-04 0.296286 0.799E-03 0.005591 0.118E-04 17004.1113
1781 -247.578806 0.934E-04 0.296301 0.798E-03 0.005591 0.118E-04 17016.2001
1796 -247.578794 0.930E-04 0.296212 0.795E-03 0.005589 0.117E-04 17041.9414
1799 -247.578792 0.930E-04 0.296189 0.795E-03 0.005589 0.117E-04 17044.3753
1806 -247.578780 0.929E-04 0.296090 0.794E-03 0.005588 0.117E-04 17056.3813
1814 -247.578781 0.927E-04 0.296089 0.792E-03 0.005588 0.117E-04 17063.6493
1827 -247.578779 0.923E-04 0.296063 0.790E-03 0.005588 0.116E-04 17065.8256
1830 -247.578779 0.923E-04 0.296060 0.789E-03 0.005588 0.116E-04 17084.3843
1835 -247.578772 0.922E-04 0.296007 0.788E-03 0.005587 0.116E-04 17106.3097
1843 -247.578777 0.920E-04 0.296028 0.786E-03 0.005588 0.116E-04 17108.6035
1857 -247.578779 0.916E-04 0.296030 0.783E-03 0.005588 0.116E-04 17134.3283
1859 -247.578787 0.917E-04 0.296112 0.784E-03 0.005589 0.116E-04 17143.7008
1865 -247.578792 0.915E-04 0.296144 0.783E-03 0.005590 0.116E-04 17145.7485
1869 -247.578788 0.915E-04 0.296120 0.782E-03 0.005589 0.115E-04 17151.9400
1882 -247.578790 0.909E-04 0.296146 0.778E-03 0.005589 0.115E-04 17174.3727
1900 -247.578788 0.902E-04 0.296124 0.773E-03 0.005589 0.114E-04 17188.0777
1903 -247.578785 0.901E-04 0.296095 0.772E-03 0.005589 0.113E-04 17204.7985
1943 -247.578781 0.890E-04 0.296057 0.762E-03 0.005588 0.112E-04 17232.4032
1956 -247.578781 0.885E-04 0.296064 0.759E-03 0.005588 0.111E-04 17236.6243
2002 -247.578780 0.878E-04 0.296071 0.753E-03 0.005588 0.110E-04 17256.5275
2023 -247.578793 0.873E-04 0.296182 0.749E-03 0.005589 0.110E-04 17272.0666
2047 -247.578799 0.866E-04 0.296223 0.743E-03 0.005590 0.109E-04 17286.2209
2048 -247.578797 0.866E-04 0.296206 0.743E-03 0.005590 0.109E-04 17289.5383
2066 -247.578796 0.861E-04 0.296213 0.739E-03 0.005590 0.108E-04 17308.5129
2084 -247.578803 0.857E-04 0.296279 0.735E-03 0.005590 0.108E-04 17316.4872
2087 -247.578800 0.856E-04 0.296254 0.735E-03 0.005590 0.108E-04 17332.1783
2121 -247.578825 0.846E-04 0.296420 0.726E-03 0.005594 0.106E-04 17344.2781
2144 -247.578832 0.842E-04 0.296457 0.723E-03 0.005595 0.106E-04 17361.4051
2165 -247.578838 0.837E-04 0.296474 0.718E-03 0.005596 0.105E-04 17391.0918
2198 -247.578833 0.830E-04 0.296417 0.711E-03 0.005596 0.104E-04 17404.8916
2210 -247.578838 0.827E-04 0.296463 0.709E-03 0.005596 0.104E-04 17407.0122
2220 -247.578835 0.827E-04 0.296448 0.709E-03 0.005596 0.104E-04 17409.1285
2232 -247.578835 0.824E-04 0.296441 0.706E-03 0.005596 0.104E-04 17417.1475
2234 -247.578838 0.823E-04 0.296467 0.706E-03 0.005596 0.104E-04 17418.9960
2252 -247.578838 0.820E-04 0.296465 0.703E-03 0.005596 0.103E-04 17438.7593
2276 -247.578849 0.816E-04 0.296544 0.700E-03 0.005598 0.103E-04 17458.2545
2295 -247.578846 0.812E-04 0.296488 0.696E-03 0.005598 0.102E-04 17468.8022
2319 -247.578854 0.807E-04 0.296571 0.692E-03 0.005599 0.101E-04 17484.8604
2341 -247.578856 0.803E-04 0.296589 0.688E-03 0.005599 0.101E-04 17500.6411
2361 -247.578863 0.800E-04 0.296668 0.686E-03 0.005600 0.101E-04 17502.2928
2363 -247.578864 0.799E-04 0.296679 0.686E-03 0.005600 0.100E-04 17509.4575
2391 -247.578845 0.783E-04 0.296511 0.673E-03 0.005597 0.982E-05 17522.7587
2392 -247.578844 0.783E-04 0.296508 0.672E-03 0.005597 0.982E-05 17564.1014
2489 -247.578844 0.767E-04 0.296507 0.659E-03 0.005597 0.962E-05 17569.8527
2493 -247.578843 0.767E-04 0.296494 0.658E-03 0.005597 0.962E-05 17571.0729
2500 -247.578844 0.766E-04 0.296499 0.657E-03 0.005597 0.961E-05 17572.5290
2510 -247.578846 0.764E-04 0.296529 0.657E-03 0.005597 0.959E-05 17574.6054
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
5.597413384700361E-003
-------
.. >>>>> [ RES MEM : 16.053246 GB ] [ VIRT MEM : 27.609447 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 200205.002508 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 20971466
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 16.053257 GB ] [ VIRT MEM : 27.609447 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 200205.513158 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 20971466
* pt2_n_tasks_max 870
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9542723841849028
Summary at N_det = 20971520
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -247.53914206
# PT2 -0.03970408 0.00007628
# rPT2 -0.03948307 0.00007586
#
# E+PT2 -247.57884614 0.00007628
# E+rPT2 -247.57862514 0.00007586
# ============ =============================
N_det = 20971520
N_states = 1
* State 1
< S^2 > = 3.073105922637225E-003
E = -247.539142063930
Variance = 0.296523094593343 +/- 6.554857682691233E-004
PT norm = 7.481586318890106E-002 +/- 6.392931991830543E-005
PT2 = -3.970407531422482E-002 +/- 7.628111184493628E-005
rPT2 = -3.948307223721514E-002 +/- 7.585651159163658E-005
E+PT2 = -247.578846139244 +/- 7.628111184493628E-005
E+rPT2 = -247.578625136167 +/- 7.585651159163658E-005
-----
Energy components
=================
State 1
---------
Vnn = 206.521977569841
Ven = -988.949325063663
Vee = 287.480030192308
Vecp = 0.000000000000000E+000
T = 247.408175237584
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0459 -247.59865738
-0.0533 -247.59705825
-0.0612 -247.59680425
-0.0700 -247.59641157
-0.0796 -247.59606398
-0.0900 -247.59586193
-0.1021 -247.59540781
=========== ===================
* Number of unique alpha determinants 1918675
* Number of unique beta determinants 1917637
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