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Added outputs in output
2021-06-21 14:01:29 +02:00
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Warning:
Two-electron integrals were not saved to disk in a previous run.
If the 4-index transformation takes time, you may consider
killing this job and running
qp_run four_idx_transform tetrazine
as a single-node job before re-submitting the current job.
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Date: 21/05/2021 18:01:08
===============
Quantum Package
===============
Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2
Git Date : Fri Apr 23 23:57:13 2021 +0200
Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e
EZFIO Dir : tetrazine
Task server running : tcp://10.131.16.36:41279
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.012859 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.000273 s ] [ CPU TIME: 0.022136 s ] <<<<< ..
* mo_num 94
MO map initialized: 9970345
.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.016331 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.038843 s ] [ CPU TIME: 0.279855 s ] <<<<< ..
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.016529 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.116997 s ] [ CPU TIME: 10.206736 s ] <<<<< ..
* N_int 2
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.016529 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.121213 s ] [ CPU TIME: 10.742760 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.016529 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.145397 s ] [ CPU TIME: 13.814475 s ] <<<<< ..
AO map initialized : 12753775
Providing the AO integrals
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.016735 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.260294 s ] [ CPU TIME: 28.399746 s ] <<<<< ..
.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.016735 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.261264 s ] [ CPU TIME: 28.523200 s ] <<<<< ..
.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.016735 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.262652 s ] [ CPU TIME: 28.699847 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.016857 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.267765 s ] [ CPU TIME: 29.302330 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.016899 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.274161 s ] [ CPU TIME: 30.096108 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.016926 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.282197 s ] [ CPU TIME: 31.045314 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.016926 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.283466 s ] [ CPU TIME: 31.206685 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.017105 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.310562 s ] [ CPU TIME: 34.640646 s ] <<<<< ..
.. >>>>> [ IO READ: is_periodic ] <<<<< ..
.. >>>>> [ RES MEM : 0.018826 GB ] [ VIRT MEM : 8.734489 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.377809 s ] [ CPU TIME: 38.821225 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019314 GB ] [ VIRT MEM : 8.746254 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.380683 s ] [ CPU TIME: 38.865239 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.019844 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.405034 s ] [ CPU TIME: 41.658947 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.019855 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.412934 s ] [ CPU TIME: 42.665322 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.019855 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.420946 s ] [ CPU TIME: 43.683397 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 0.000000 1.260543
C 6.000000 0.000000 0.000000 -1.260543
N 7.000000 0.000000 1.194211 0.661330
N 7.000000 0.000000 -1.194211 0.661330
N 7.000000 0.000000 1.194211 -0.661330
N 7.000000 0.000000 -1.194211 -0.661330
H 1.000000 0.000000 0.000000 2.338174
H 1.000000 0.000000 0.000000 -2.338174
================ ============ ============ ============ ============
Minimal interatomic distance found: 1.0776 Angstrom
Sorting the map
AO integrals provided:
Size of AO map : 73.1072196960449 MB
Number of AO integrals : 6529765
cpu time : 294.982581000000 s
wall time : 2.60825586318970 s ( x 113.095722380265 )
AO -> MO integrals transformation
---------------------------------
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.122379 GB ] [ VIRT MEM : 8.900158 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.764879 s ] [ CPU TIME: 308.839602 s ] <<<<< ..
Read mo_coef
Buffers : 29.37022 MB / core
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 0.726582 GB ] [ VIRT MEM : 11.352951 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.842204 s ] [ CPU TIME: 315.021669 s ] <<<<< ..
.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.743954 GB ] [ VIRT MEM : 11.352951 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.843257 s ] [ CPU TIME: 315.160273 s ] <<<<< ..
13.00000 % in 2.40249609947205 s 96.2523040771484 MB
Molecular integrals provided:
Size of MO map 96.2988052368164 MB
Number of MO integrals: 5177867
cpu time : 283.111584000000 s
wall time : 2.98859214782715 s ( x 94.7307528080859 )
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 0.543701 GB ] [ VIRT MEM : 9.433254 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.745060 s ] [ CPU TIME: 592.255735 s ] <<<<< ..
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.543701 GB ] [ VIRT MEM : 9.433254 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.748625 s ] [ CPU TIME: 592.709215 s ] <<<<< ..
* mo_label Canonical
* Number of determinants 1
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.543701 GB ] [ VIRT MEM : 9.433254 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.757385 s ] [ CPU TIME: 593.822298 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.543701 GB ] [ VIRT MEM : 9.433254 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.758292 s ] [ CPU TIME: 593.937761 s ] <<<<< ..
* Dimension of the psi arrays 100000
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.546589 GB ] [ VIRT MEM : 9.436241 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.764578 s ] [ CPU TIME: 594.739132 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 0.547585 GB ] [ VIRT MEM : 9.436241 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.793109 s ] [ CPU TIME: 598.364094 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 0.547585 GB ] [ VIRT MEM : 9.436241 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.793955 s ] [ CPU TIME: 598.471863 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 1.270542 GB ] [ VIRT MEM : 11.558014 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.947867 s ] [ CPU TIME: 618.163254 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 1.270542 GB ] [ VIRT MEM : 11.558014 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.948682 s ] [ CPU TIME: 618.272841 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.270542 GB ] [ VIRT MEM : 11.558014 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.950293 s ] [ CPU TIME: 618.477865 s ] <<<<< ..
.. >>>>> [ IO READ: restore_symm ] <<<<< ..
.. >>>>> [ RES MEM : 1.277840 GB ] [ VIRT MEM : 11.618122 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.972114 s ] [ CPU TIME: 621.250523 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.277840 GB ] [ VIRT MEM : 11.618122 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.002157 s ] [ CPU TIME: 625.095507 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.277840 GB ] [ VIRT MEM : 11.618122 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.005842 s ] [ CPU TIME: 625.562153 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 1.279449 GB ] [ VIRT MEM : 11.618122 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.038951 s ] [ CPU TIME: 629.801848 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 1.279621 GB ] [ VIRT MEM : 11.618122 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.049659 s ] [ CPU TIME: 631.161342 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.279621 GB ] [ VIRT MEM : 11.618122 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.049956 s ] [ CPU TIME: 631.198853 s ] <<<<< ..
* Nuclear repulsion energy 212.8576743830178
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 1.279621 GB ] [ VIRT MEM : 11.618122 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.050954 s ] [ CPU TIME: 631.326139 s ] <<<<< ..
.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< ..
.. >>>>> [ RES MEM : 1.285221 GB ] [ VIRT MEM : 11.625019 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.097106 s ] [ CPU TIME: 637.190890 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.285442 GB ] [ VIRT MEM : 11.625153 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.353486 s ] [ CPU TIME: 668.733739 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.285442 GB ] [ VIRT MEM : 11.628139 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.368154 s ] [ CPU TIME: 670.597533 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 1.285442 GB ] [ VIRT MEM : 11.628139 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.369111 s ] [ CPU TIME: 670.719304 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.285442 GB ] [ VIRT MEM : 11.628139 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.369942 s ] [ CPU TIME: 670.825208 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.285442 GB ] [ VIRT MEM : 11.628139 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.370699 s ] [ CPU TIME: 670.922466 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.285442 GB ] [ VIRT MEM : 11.628139 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.371513 s ] [ CPU TIME: 671.026000 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.285442 GB ] [ VIRT MEM : 11.628139 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.372233 s ] [ CPU TIME: 671.117570 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 1.285442 GB ] [ VIRT MEM : 11.628139 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.373098 s ] [ CPU TIME: 671.227781 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 1.285442 GB ] [ VIRT MEM : 11.628139 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.373847 s ] [ CPU TIME: 671.320815 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 1.285442 GB ] [ VIRT MEM : 11.628139 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.374602 s ] [ CPU TIME: 671.418496 s ] <<<<< ..
* Target maximum memory (GB) 250
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.328011 GB ] [ VIRT MEM : 11.710251 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.389319 s ] [ CPU TIME: 673.163347 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.328106 GB ] [ VIRT MEM : 11.710251 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.389760 s ] [ CPU TIME: 673.221385 s ] <<<<< ..
* Energy of state 1 -294.6157430739187
* S^2 of state 1 0.000000000000000
* Saved determinants 1
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.328171 GB ] [ VIRT MEM : 11.710442 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.814467 s ] [ CPU TIME: 727.158130 s ] <<<<< ..
* Number of generators 1
* Number of comb teeth 1
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 1.328171 GB ] [ VIRT MEM : 11.710442 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.823200 s ] [ CPU TIME: 728.267533 s ] <<<<< ..
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 1.328171 GB ] [ VIRT MEM : 11.710442 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.824010 s ] [ CPU TIME: 728.371433 s ] <<<<< ..
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 1.328171 GB ] [ VIRT MEM : 11.710442 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.860370 s ] [ CPU TIME: 732.988868 s ] <<<<< ..
* Number of unique beta determinants 1
* Number of unique alpha determinants 1
.. >>>>> [ RES MEM : 1.328831 GB ] [ VIRT MEM : 11.710442 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.860996 s ] [ CPU TIME: 733.069267 s ] <<<<< ..
* Number of selectors 1
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
.. >>>>> [ RES MEM : 1.329052 GB ] [ VIRT MEM : 11.710537 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.862204 s ] [ CPU TIME: 733.222855 s ] <<<<< ..
* Number of core MOs 6
* pt2_n_tasks_max 1
* PT2 Energy denominator -294.6157430739187
* Estimated memory/thread (Gb) 0.1490116119384766E-06
* Number of active MOs 88
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
* Number of virtual MOs 0
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 1.331997 GB ] [ VIRT MEM : 11.711040 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.013516 s ] [ CPU TIME: 750.621515 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.332169 GB ] [ VIRT MEM : 11.711040 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.144398 s ] [ CPU TIME: 758.428852 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.332169 GB ] [ VIRT MEM : 11.711040 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.145173 s ] [ CPU TIME: 758.429107 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.332169 GB ] [ VIRT MEM : 11.711040 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.160267 s ] [ CPU TIME: 758.429348 s ] <<<<< ..
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.332169 GB ] [ VIRT MEM : 11.711040 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.160991 s ] [ CPU TIME: 758.429568 s ] <<<<< ..
Overlap of perturbed states:
0.573182753149857
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio -0.1835620884103978E-11
Summary at N_det = 1
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -294.61574307
# PT2 -1.12048027 0.00000000
# rPT2 -0.71223783 0.00000000
#
# E+PT2 -295.73622334 0.00000000
# E+rPT2 -295.32798090 0.00000000
# ============ =============================
N_det = 1
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -294.615743073919
Variance = 3.04072974153851 +/- 0.000000000000000E+000
PT norm = 0.757088339066094 +/- 0.000000000000000E+000
PT2 = -1.12048026910054 +/- 0.000000000000000E+000
rPT2 = -0.712237829239539 +/- 0.000000000000000E+000
E+PT2 = -295.736223343019 +/- 0.000000000000000E+000
E+rPT2 = -295.327980903158 +/- 0.000000000000000E+000
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.332451 GB ] [ VIRT MEM : 11.711040 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.568790 s ] [ CPU TIME: 758.959447 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 = 212.857674383018
Ven = -1114.83472414813
Vee = 313.177856394096
Vecp = 0.000000000000000E+000
T = 294.183450297095
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.341587 GB ] [ VIRT MEM : 11.711040 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.761472 s ] [ CPU TIME: 783.319563 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.341591 GB ] [ VIRT MEM : 11.711040 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.785059 s ] [ CPU TIME: 786.308529 s ] <<<<< ..
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.341591 GB ] [ VIRT MEM : 11.711040 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.791459 s ] [ CPU TIME: 787.116308 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 1.341591 GB ] [ VIRT MEM : 11.711040 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.859355 s ] [ CPU TIME: 795.713399 s ] <<<<< ..
* Saved determinants 5
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.342384 GB ] [ VIRT MEM : 11.711040 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.010430 s ] [ CPU TIME: 814.905207 s ] <<<<< ..
* Energy of state 1 -294.6469904870538
* S^2 of state 1 0.1379587919597223E-01
* Saved determinants 5
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.342564 GB ] [ VIRT MEM : 11.711040 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.426110 s ] [ CPU TIME: 863.614318 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 4
* Number of unique alpha determinants 5
.. >>>>> [ RES MEM : 1.342564 GB ] [ VIRT MEM : 11.711040 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.426693 s ] [ CPU TIME: 863.691520 s ] <<<<< ..
* Number of selectors 5
* pt2_n_tasks_max 1
* PT2 Energy denominator -294.6469904870538
* Estimated memory/thread (Gb) 0.7450580596923828E-06
Overlap of perturbed states:
0.460198916017011
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.4218684225788113E-01
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -294.64699049
# PT2 -1.03592871 0.00000000
# rPT2 -0.70944356 0.00000000
#
# E+PT2 -295.68291920 0.00000000
# E+rPT2 -295.35643404 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 1.379587919597223E-002
E = -294.646990487054
Variance = 2.98478906501108 +/- 0.000000000000000E+000
PT norm = 0.678379625296199 +/- 0.000000000000000E+000
PT2 = -1.03592871342421 +/- 0.000000000000000E+000
rPT2 = -0.709443557354446 +/- 0.000000000000000E+000
E+PT2 = -295.682919200478 +/- 0.000000000000000E+000
E+rPT2 = -295.356434044408 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 212.857674383018
Ven = -1114.82140482437
Vee = 313.105160173270
Vecp = 0.000000000000000E+000
T = 294.211579781027
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.7122 -302.58046183
=========== ===================
* Saved determinants 10
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.350735 GB ] [ VIRT MEM : 11.713310 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.844389 s ] [ CPU TIME: 899.385923 s ] <<<<< ..
* Energy of state 1 -294.6675720930936
* S^2 of state 1 0.2281702543107951E-01
* Saved determinants 10
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.350746 GB ] [ VIRT MEM : 11.713310 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.269189 s ] [ CPU TIME: 953.341037 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 8
* Number of unique alpha determinants 8
.. >>>>> [ RES MEM : 1.350746 GB ] [ VIRT MEM : 11.713310 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.269597 s ] [ CPU TIME: 953.394496 s ] <<<<< ..
* Number of selectors 10
* pt2_n_tasks_max 1
* PT2 Energy denominator -294.6675720930936
* Estimated memory/thread (Gb) 0.1490116119384766E-05
Overlap of perturbed states:
0.405781077744305
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.6883073611663720E-01
Summary at N_det = 10
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -294.66757209
# PT2 -0.98568217 0.00000000
# rPT2 -0.70116335 0.00000000
#
# E+PT2 -295.65325427 0.00000000
# E+rPT2 -295.36873544 0.00000000
# ============ =============================
N_det = 10
N_states = 1
* State 1
< S^2 > = 2.281702543107951E-002
E = -294.667572093094
Variance = 2.94271541155423 +/- 0.000000000000000E+000
PT norm = 0.637009480105520 +/- 0.000000000000000E+000
PT2 = -0.985682172148539 +/- 0.000000000000000E+000
rPT2 = -0.701163351643735 +/- 0.000000000000000E+000
E+PT2 = -295.653254265242 +/- 0.000000000000000E+000
E+rPT2 = -295.368735444737 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 212.857674383018
Ven = -1114.79455299300
Vee = 313.039512593653
Vecp = 0.000000000000000E+000
T = 294.229793923238
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.7094 -296.41041139
-0.7122 -297.60067980
=========== ===================
* Saved determinants 20
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.351990 GB ] [ VIRT MEM : 11.713310 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.538929 s ] [ CPU TIME: 1056.840854 s ] <<<<< ..
* Energy of state 1 -294.6852734400466
* S^2 of state 1 0.9788923829701947E-02
* Saved determinants 20
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.352005 GB ] [ VIRT MEM : 11.713310 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.954604 s ] [ CPU TIME: 1109.626337 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 11
* Number of unique alpha determinants 11
.. >>>>> [ RES MEM : 1.352005 GB ] [ VIRT MEM : 11.713310 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.955022 s ] [ CPU TIME: 1109.680806 s ] <<<<< ..
* Number of selectors 20
* pt2_n_tasks_max 1
* PT2 Energy denominator -294.6852734400466
* Estimated memory/thread (Gb) 0.2980232238769531E-05
Overlap of perturbed states:
0.373036669813659
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9166238291238274E-01
Summary at N_det = 20
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -294.68527344
# PT2 -0.94604721 0.00000000
# rPT2 -0.68901817 0.00000000
#
# E+PT2 -295.63132065 0.00000000
# E+rPT2 -295.37429161 0.00000000
# ============ =============================
N_det = 20
N_states = 1
* State 1
< S^2 > = 9.788923829701947E-003
E = -294.685273440047
Variance = 2.90172012892578 +/- 0.000000000000000E+000
PT norm = 0.610767279586635 +/- 0.000000000000000E+000
PT2 = -0.946047209840752 +/- 0.000000000000000E+000
rPT2 = -0.689018167278187 +/- 0.000000000000000E+000
E+PT2 = -295.631320649887 +/- 0.000000000000000E+000
E+rPT2 = -295.374291607325 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 212.857674383018
Ven = -1114.76773375255
Vee = 312.977806415509
Vecp = 0.000000000000000E+000
T = 294.246979513973
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.7012 -295.68950271
-0.7094 -295.95675244
-0.7122 -296.51163535
=========== ===================
* Saved determinants 40
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.356316 GB ] [ VIRT MEM : 11.713310 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.675585 s ] [ CPU TIME: 1183.149420 s ] <<<<< ..
* Energy of state 1 -294.6993431545715
* S^2 of state 1 0.1408295807929825E-01
* Saved determinants 40
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.356388 GB ] [ VIRT MEM : 11.713310 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.842311 s ] [ CPU TIME: 1204.304569 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 19
* Number of unique alpha determinants 19
.. >>>>> [ RES MEM : 1.356388 GB ] [ VIRT MEM : 11.713310 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.842741 s ] [ CPU TIME: 1204.362208 s ] <<<<< ..
* Number of selectors 40
* pt2_n_tasks_max 1
* PT2 Energy denominator -294.6993431545715
* Estimated memory/thread (Gb) 0.5960464477539062E-05
Overlap of perturbed states:
0.353642355165037
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.1094570845682617
Summary at N_det = 40
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -294.69934315
# PT2 -0.92070735 0.00000000
# rPT2 -0.68017031 0.00000000
#
# E+PT2 -295.62005050 0.00000000
# E+rPT2 -295.37951347 0.00000000
# ============ =============================
N_det = 40
N_states = 1
* State 1
< S^2 > = 1.408295807929825E-002
E = -294.699343154571
Variance = 2.87262414990503 +/- 0.000000000000000E+000
PT norm = 0.594678362785327 +/- 0.000000000000000E+000
PT2 = -0.920707345427056 +/- 0.000000000000000E+000
rPT2 = -0.680170313756770 +/- 0.000000000000000E+000
E+PT2 = -295.620050499999 +/- 0.000000000000000E+000
E+rPT2 = -295.379513468328 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 212.857674383018
Ven = -1114.86256100591
Vee = 313.016928090779
Vecp = 0.000000000000000E+000
T = 294.288615377540
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6890 -295.78093906
-0.7012 -295.72617367
-0.7094 -295.88240413
-0.7122 -296.25454968
=========== ===================
* Saved determinants 80
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.360100 GB ] [ VIRT MEM : 11.871555 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.758372 s ] [ CPU TIME: 1295.707560 s ] <<<<< ..
* Energy of state 1 -294.7161487645425
* S^2 of state 1 0.2084431062141181E-01
* Saved determinants 80
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.360313 GB ] [ VIRT MEM : 11.871555 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.891340 s ] [ CPU TIME: 1312.541329 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 36
* Number of unique alpha determinants 36
.. >>>>> [ RES MEM : 1.360313 GB ] [ VIRT MEM : 11.871555 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.891798 s ] [ CPU TIME: 1312.602477 s ] <<<<< ..
* Number of selectors 80
* pt2_n_tasks_max 1
* PT2 Energy denominator -294.7161487645425
* Estimated memory/thread (Gb) 0.1192092895507812E-04
Overlap of perturbed states:
0.332836461298996
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.1306773128801303
Summary at N_det = 80
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -294.71614876
# PT2 -0.89025826 0.00000000
# rPT2 -0.66794260 0.00000000
#
# E+PT2 -295.60640702 0.00000000
# E+rPT2 -295.38409137 0.00000000
# ============ =============================
N_det = 80
N_states = 1
* State 1
< S^2 > = 2.084431062141181E-002
E = -294.716148764542
Variance = 2.83278037597501 +/- 0.000000000000000E+000
PT norm = 0.576919804911390 +/- 0.000000000000000E+000
PT2 = -0.890258257943130 +/- 0.000000000000000E+000
rPT2 = -0.667942604958057 +/- 0.000000000000000E+000
E+PT2 = -295.606407022486 +/- 0.000000000000000E+000
E+rPT2 = -295.384091369501 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 212.857674383018
Ven = -1114.86641005944
Vee = 312.995139446139
Vecp = 0.000000000000000E+000
T = 294.297447465737
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6802 -295.63416072
-0.6890 -295.69125863
-0.7012 -295.69887175
-0.7094 -295.80479996
-0.7122 -296.06292083
=========== ===================
* Saved determinants 160
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.364811 GB ] [ VIRT MEM : 12.049442 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.775546 s ] [ CPU TIME: 1409.515023 s ] <<<<< ..
* Energy of state 1 -294.7391722748416
* S^2 of state 1 0.2528389126903011E-01
* Saved determinants 160
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.364868 GB ] [ VIRT MEM : 12.049442 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.249936 s ] [ CPU TIME: 1465.686310 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 71
* Number of unique alpha determinants 71
.. >>>>> [ RES MEM : 1.364868 GB ] [ VIRT MEM : 12.049442 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.250488 s ] [ CPU TIME: 1465.760249 s ] <<<<< ..
* Number of selectors 160
* pt2_n_tasks_max 1
* PT2 Energy denominator -294.7391722748416
* Estimated memory/thread (Gb) 0.2384185791015625E-04
Overlap of perturbed states:
0.307089999596929
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.1594091731720788
Summary at N_det = 160
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -294.73917227
# PT2 -0.85073587 0.00000000
# rPT2 -0.65086251 0.00000000
#
# E+PT2 -295.58990815 0.00000000
# E+rPT2 -295.39003478 0.00000000
# ============ =============================
N_det = 160
N_states = 1
* State 1
< S^2 > = 2.528389126903011E-002
E = -294.739172274842
Variance = 2.77892632088556 +/- 0.000000000000000E+000
PT norm = 0.554157017096174 +/- 0.000000000000000E+000
PT2 = -0.850735873748698 +/- 0.000000000000000E+000
rPT2 = -0.650862506798340 +/- 0.000000000000000E+000
E+PT2 = -295.589908148590 +/- 0.000000000000000E+000
E+rPT2 = -295.390034781640 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 212.857674383018
Ven = -1114.86988018748
Vee = 312.960215203451
Vecp = 0.000000000000000E+000
T = 294.312818326170
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6679 -295.61651733
-0.6802 -295.62328487
-0.6890 -295.65239568
-0.7012 -295.66802715
-0.7094 -295.73923697
-0.7122 -295.91424535
=========== ===================
* Saved determinants 320
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.373543 GB ] [ VIRT MEM : 12.262970 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.327281 s ] [ CPU TIME: 1585.361162 s ] <<<<< ..
* Energy of state 1 -294.7696902095405
* S^2 of state 1 0.2710131705226781E-01
* Saved determinants 320
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.373569 GB ] [ VIRT MEM : 12.262970 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.749827 s ] [ CPU TIME: 1638.851153 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 129
* Number of unique alpha determinants 129
.. >>>>> [ RES MEM : 1.373569 GB ] [ VIRT MEM : 12.262970 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.750448 s ] [ CPU TIME: 1638.934436 s ] <<<<< ..
* Number of selectors 320
* pt2_n_tasks_max 1
* PT2 Energy denominator -294.7696902095405
* Estimated memory/thread (Gb) 0.4768371582031250E-04
Overlap of perturbed states:
0.277009116143958
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.1967776722313009
Summary at N_det = 320
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -294.76969021
# PT2 -0.80246401 0.00000000
# rPT2 -0.62839333 0.00000000
#
# E+PT2 -295.57215422 0.00000000
# E+rPT2 -295.39808354 0.00000000
# ============ =============================
N_det = 320
N_states = 1
* State 1
< S^2 > = 2.710131705226781E-002
E = -294.769690209540
Variance = 2.70812182256191 +/- 0.000000000000000E+000
PT norm = 0.526316555073045 +/- 0.000000000000000E+000
PT2 = -0.802464010306866 +/- 0.000000000000000E+000
rPT2 = -0.628393329508858 +/- 0.000000000000000E+000
E+PT2 = -295.572154219847 +/- 0.000000000000000E+000
E+rPT2 = -295.398083539049 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 212.857674383018
Ven = -1115.10868061006
Vee = 313.057318303684
Vecp = 0.000000000000000E+000
T = 294.423997713813
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6509 -295.62318237
-0.6679 -295.62051742
-0.6802 -295.62260890
-0.6890 -295.63781314
-0.7012 -295.64965811
-0.7094 -295.69587726
-0.7122 -295.81223024
=========== ===================
* Saved determinants 640
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.390087 GB ] [ VIRT MEM : 12.805553 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.885542 s ] [ CPU TIME: 1879.059642 s ] <<<<< ..
* Energy of state 1 -294.8112515520830
* S^2 of state 1 0.3495481753839758E-01
* Saved determinants 640
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.390091 GB ] [ VIRT MEM : 12.805553 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.018774 s ] [ CPU TIME: 1953.375458 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 208
* Number of unique alpha determinants 208
.. >>>>> [ RES MEM : 1.390373 GB ] [ VIRT MEM : 12.805553 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.019951 s ] [ CPU TIME: 1953.525623 s ] <<<<< ..
* Number of selectors 640
* pt2_n_tasks_max 1
* PT2 Energy denominator -294.8112515520830
* Estimated memory/thread (Gb) 0.9536743164062500E-04
Overlap of perturbed states:
0.243433262521678
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.2466241500509888
Summary at N_det = 640
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -294.81125155
# PT2 -0.74261577 0.00000000
# rPT2 -0.59723010 0.00000000
#
# E+PT2 -295.55386732 0.00000000
# E+rPT2 -295.40848165 0.00000000
# ============ =============================
N_det = 640
N_states = 1
* State 1
< S^2 > = 3.495481753839758E-002
E = -294.811251552083
Variance = 2.61160635312957 +/- 0.000000000000000E+000
PT norm = 0.493389564666378 +/- 0.000000000000000E+000
PT2 = -0.742615772278573 +/- 0.000000000000000E+000
rPT2 = -0.597230100449903 +/- 0.000000000000000E+000
E+PT2 = -295.553867324362 +/- 0.000000000000000E+000
E+rPT2 = -295.408481652533 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 212.857674383018
Ven = -1115.09969966802
Vee = 312.989544156696
Vecp = 0.000000000000000E+000
T = 294.441229576222
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6284 -295.60775710
-0.6509 -295.61360540
-0.6679 -295.61501970
-0.6802 -295.61718098
-0.6890 -295.62623345
-0.7012 -295.63471622
-0.7094 -295.66428036
=========== ===================
* Number of unique alpha determinants 338
* Number of unique beta determinants 338
* Saved determinants 1280
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.396824 GB ] [ VIRT MEM : 12.836830 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.335190 s ] [ CPU TIME: 2244.826736 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 1.396824 GB ] [ VIRT MEM : 12.836830 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.336203 s ] [ CPU TIME: 2244.958811 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 1.396824 GB ] [ VIRT MEM : 12.836830 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.337090 s ] [ CPU TIME: 2245.072101 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.396824 GB ] [ VIRT MEM : 12.836830 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.339988 s ] [ CPU TIME: 2245.440625 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 1.396824 GB ] [ VIRT MEM : 12.836830 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.370775 s ] [ CPU TIME: 2249.350671 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.396824 GB ] [ VIRT MEM : 12.836830 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.371047 s ] [ CPU TIME: 2249.385559 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) 0.3710608929395676E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -294.8112515521 0.034955 0.238E-01
1 -294.8626068954 0.045705 0.379E-03
2 -294.8630242577 0.047159 0.102E-04
3 -294.8630379564 0.047221 0.263E-06
4 -294.8630383855 0.047206 0.972E-08
5 -294.8630384008 0.047199 0.315E-09
6 -294.8630384013 0.047198 0.678E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.398537 GB ] [ VIRT MEM : 12.837887 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.407990 s ] [ CPU TIME: 2254.090268 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.398537 GB ] [ VIRT MEM : 12.837887 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.408264 s ] [ CPU TIME: 2254.126656 s ] <<<<< ..
* Energy of state 1 -294.8630384012858
* S^2 of state 1 0.4719815242296952E-01
* Saved determinants 1280
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.398544 GB ] [ VIRT MEM : 12.837887 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.688929 s ] [ CPU TIME: 2289.351631 s ] <<<<< ..
* Number of generators 1280
* Number of comb teeth 67
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.398544 GB ] [ VIRT MEM : 12.837887 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.694026 s ] [ CPU TIME: 2290.002087 s ] <<<<< ..
* Number of selectors 1280
* pt2_n_tasks_max 1
* PT2 Energy denominator -294.8630384012858
.. >>>>> [ RES MEM : 1.398792 GB ] [ VIRT MEM : 12.837887 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.697168 s ] [ CPU TIME: 2290.404831 s ] <<<<< ..
* Number of generators 1280
* Number of comb teeth 67
.. >>>>> [ RES MEM : 1.398792 GB ] [ VIRT MEM : 12.837887 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.701693 s ] [ CPU TIME: 2290.981952 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) 0.3304864317178726E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -295.536675 0.896E-03 2.487773 0.545E-02 0.208363 0.147E-03 1.4804
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
0.208471464283838
-------
.. >>>>> [ RES MEM : 1.417900 GB ] [ VIRT MEM : 12.850464 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.534185 s ] [ CPU TIME: 2519.369056 s ] <<<<< ..
* Number of generators 1280
* Number of comb teeth 67
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.417900 GB ] [ VIRT MEM : 12.850464 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.539174 s ] [ CPU TIME: 2520.013411 s ] <<<<< ..
* Number of selectors 1280
* pt2_n_tasks_max 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.3072102828635436
Summary at N_det = 1280
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -294.86303840
# PT2 -0.67393497 0.00031469
# rPT2 -0.55767554 0.00026040
#
# E+PT2 -295.53697338 0.00031469
# E+rPT2 -295.42071394 0.00026040
# ============ =============================
N_det = 1280
N_states = 1
* State 1
< S^2 > = 4.719815242296952E-002
E = -294.863038401286
Variance = 2.48815475853282 +/- 1.775225959759868E-003
PT norm = 0.456586754389391 +/- 7.913349161813141E-005
PT2 = -0.673934974473811 +/- 3.146892643322237E-004
rPT2 = -0.557675538390306 +/- 2.604027266119306E-004
E+PT2 = -295.536973375760 +/- 3.146892643322237E-004
E+rPT2 = -295.420713939676 +/- 2.604027266119306E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.857674383018
Ven = -1115.23812613059
Vee = 312.991716965345
Vecp = 0.000000000000000E+000
T = 294.525696380943
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5972 -295.59317565
-0.6284 -295.59903589
-0.6509 -295.60417657
-0.6679 -295.60681397
-0.6802 -295.60924212
-0.6890 -295.61535970
-0.7012 -295.62158466
=========== ===================
* Number of unique alpha determinants 583
* Number of unique beta determinants 582
* Saved determinants 2560
.. >>>>> [ RES MEM : 1.422115 GB ] [ VIRT MEM : 12.850464 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.962346 s ] [ CPU TIME: 2647.569343 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) 0.6789505481719971E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -294.8630384013 0.047198 0.266E-01
1 -294.9257857686 0.051487 0.696E-03
2 -294.9263520520 0.050172 0.260E-04
3 -294.9263828758 0.050418 0.569E-06
4 -294.9263838689 0.050406 0.163E-07
5 -294.9263838971 0.050406 0.436E-09
6 -294.9263838978 0.050407 0.113E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.424667 GB ] [ VIRT MEM : 12.851688 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.990158 s ] [ CPU TIME: 2651.121696 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.424667 GB ] [ VIRT MEM : 12.851688 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.990482 s ] [ CPU TIME: 2651.166421 s ] <<<<< ..
* Energy of state 1 -294.9263838978427
* S^2 of state 1 0.5040660211968236E-01
* Saved determinants 2560
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.424816 GB ] [ VIRT MEM : 12.851688 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.459245 s ] [ CPU TIME: 2692.708194 s ] <<<<< ..
* Number of generators 2560
* Number of comb teeth 89
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.424816 GB ] [ VIRT MEM : 12.851688 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.462462 s ] [ CPU TIME: 2693.119708 s ] <<<<< ..
* Number of selectors 2560
* pt2_n_tasks_max 1
* PT2 Energy denominator -294.9263838978427
.. >>>>> [ RES MEM : 1.424828 GB ] [ VIRT MEM : 12.851688 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.465963 s ] [ CPU TIME: 2693.568512 s ] <<<<< ..
* Number of generators 2560
* Number of comb teeth 89
.. >>>>> [ RES MEM : 1.424828 GB ] [ VIRT MEM : 12.851688 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.468248 s ] [ CPU TIME: 2693.860570 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) 0.5760293155908584E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -295.521087 0.555E-03 2.328893 0.308E-02 0.171715 0.134E-03 2.2909
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
0.171699107139818
-------
.. >>>>> [ RES MEM : 1.480541 GB ] [ VIRT MEM : 12.914261 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.133455 s ] [ CPU TIME: 3026.493493 s ] <<<<< ..
* Number of generators 2560
* Number of comb teeth 89
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.480541 GB ] [ VIRT MEM : 12.914261 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.135852 s ] [ CPU TIME: 3026.799693 s ] <<<<< ..
* Number of selectors 2560
* pt2_n_tasks_max 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.3797137614305571
Summary at N_det = 2560
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -294.92638390
# PT2 -0.59458019 0.00026442
# rPT2 -0.50745126 0.00022567
#
# E+PT2 -295.52096409 0.00026442
# E+rPT2 -295.43383516 0.00022567
# ============ =============================
N_det = 2560
N_states = 1
* State 1
< S^2 > = 5.040660211968236E-002
E = -294.926383897843
Variance = 2.32814682711085 +/- 1.407336652824130E-003
PT norm = 0.414365909722094 +/- 8.439466832120360E-005
PT2 = -0.594580193010554 +/- 2.644185163360391E-004
rPT2 = -0.507451264055289 +/- 2.256710060840613E-004
E+PT2 = -295.520964090853 +/- 2.644185163360391E-004
E+rPT2 = -295.433835161898 +/- 2.256710060840613E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.857674383018
Ven = -1115.22957630717
Vee = 312.888100398511
Vecp = 0.000000000000000E+000
T = 294.557417627796
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5577 -295.56640812
-0.5972 -295.57697630
-0.6284 -295.58434641
-0.6509 -295.59000582
-0.6679 -295.59363679
-0.6802 -295.59657702
-0.6890 -295.60137242
=========== ===================
* Number of unique alpha determinants 1057
* Number of unique beta determinants 1058
* Saved determinants 5120
.. >>>>> [ RES MEM : 1.481709 GB ] [ VIRT MEM : 12.914261 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.596291 s ] [ CPU TIME: 3130.714162 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) 0.1286856457591057E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -294.9263838978 0.050407 0.276E-01
1 -295.0004388310 0.050796 0.490E-03
2 -295.0009917906 0.050543 0.114E-04
3 -295.0010083950 0.050483 0.360E-06
4 -295.0010089428 0.050461 0.942E-08
5 -295.0010089590 0.050456 0.208E-09
6 -295.0010089594 0.050455 0.577E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.486088 GB ] [ VIRT MEM : 12.914261 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.658639 s ] [ CPU TIME: 3138.675307 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.486088 GB ] [ VIRT MEM : 12.914261 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.658928 s ] [ CPU TIME: 3138.712882 s ] <<<<< ..
* Energy of state 1 -295.0010089593675
* S^2 of state 1 0.5045522618018217E-01
* Saved determinants 5120
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.486176 GB ] [ VIRT MEM : 12.914261 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.945088 s ] [ CPU TIME: 3173.400386 s ] <<<<< ..
* Number of generators 5120
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.486176 GB ] [ VIRT MEM : 12.914261 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.947719 s ] [ CPU TIME: 3173.737692 s ] <<<<< ..
* Number of selectors 5120
* pt2_n_tasks_max 1
* PT2 Energy denominator -295.0010089593675
.. >>>>> [ RES MEM : 1.486301 GB ] [ VIRT MEM : 12.914261 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.950524 s ] [ CPU TIME: 3174.097217 s ] <<<<< ..
* Number of generators 5120
* Number of comb teeth 100
.. >>>>> [ RES MEM : 1.486301 GB ] [ VIRT MEM : 12.914261 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.951702 s ] [ CPU TIME: 3174.248279 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) 0.1067105248570442
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -295.510887 0.318E-03 2.136230 0.383E-02 0.136465 0.676E-04 3.9576
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
0.136165228943470
-------
.. >>>>> [ RES MEM : 1.591030 GB ] [ VIRT MEM : 13.019978 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34.353865 s ] [ CPU TIME: 3733.446737 s ] <<<<< ..
* Number of generators 5120
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.591030 GB ] [ VIRT MEM : 13.019978 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34.355000 s ] [ CPU TIME: 3733.595970 s ] <<<<< ..
* Number of selectors 5120
* pt2_n_tasks_max 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.4626321768030944
Summary at N_det = 5120
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -295.00100896
# PT2 -0.50843785 0.00013665
# rPT2 -0.44750344 0.00012027
#
# E+PT2 -295.50944681 0.00013665
# E+rPT2 -295.44851240 0.00012027
# ============ =============================
N_det = 5120
N_states = 1
* State 1
< S^2 > = 5.045522618018217E-002
E = -295.001008959367
Variance = 2.12891152789386 +/- 8.650910252646343E-004
PT norm = 0.369005730231212 +/- 4.436512332469660E-005
PT2 = -0.508437847478610 +/- 1.366463093119311E-004
rPT2 = -0.447503439223722 +/- 1.202697511162172E-004
E+PT2 = -295.509446806846 +/- 1.366463093119311E-004
E+rPT2 = -295.448512398591 +/- 1.202697511162172E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.857674383018
Ven = -1115.22238763859
Vee = 312.773767927519
Vecp = 0.000000000000000E+000
T = 294.589936368685
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5075 -295.55807624
-0.5577 -295.56145485
-0.5972 -295.56794201
-0.6284 -295.57374922
-0.6509 -295.57858211
-0.6679 -295.58207271
-0.6802 -295.58491486
=========== ===================
* Number of unique alpha determinants 1850
* Number of unique beta determinants 1850
* Saved determinants 10240
.. >>>>> [ RES MEM : 1.592049 GB ] [ VIRT MEM : 13.019978 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34.831588 s ] [ CPU TIME: 3790.562960 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) 0.2419735118746758E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -295.0010089594 0.050455 0.280E-01
1 -295.0851545676 0.047871 0.657E-03
2 -295.0858750986 0.046574 0.188E-04
3 -295.0859043221 0.046540 0.595E-06
4 -295.0859053932 0.046488 0.247E-07
5 -295.0859054363 0.046483 0.869E-09
6 -295.0859054379 0.046484 0.262E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.600010 GB ] [ VIRT MEM : 13.029766 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34.985928 s ] [ CPU TIME: 3810.229422 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.597584 GB ] [ VIRT MEM : 13.024872 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34.986550 s ] [ CPU TIME: 3810.313208 s ] <<<<< ..
* Energy of state 1 -295.0859054378927
* S^2 of state 1 0.4648357262408148E-01
* Saved determinants 10240
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.597614 GB ] [ VIRT MEM : 13.024872 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35.133068 s ] [ CPU TIME: 3825.442663 s ] <<<<< ..
* Number of generators 10240
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.597614 GB ] [ VIRT MEM : 13.024872 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35.137097 s ] [ CPU TIME: 3825.959339 s ] <<<<< ..
* Number of selectors 10240
* pt2_n_tasks_max 2
* PT2 Energy denominator -295.0859054378927
.. >>>>> [ RES MEM : 1.594021 GB ] [ VIRT MEM : 13.019978 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35.142448 s ] [ CPU TIME: 3826.644468 s ] <<<<< ..
* Number of generators 10240
* Number of comb teeth 100
.. >>>>> [ RES MEM : 1.590302 GB ] [ VIRT MEM : 13.016068 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35.144088 s ] [ CPU TIME: 3826.854976 s ] <<<<< ..
* Number of selectors 10240
* pt2_n_tasks_max 2
* Number of tasks 10643
* Number of fragmented tasks 403
* Number of threads for PT2 128
* Memory (Gb) 0.2049913734197616
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -295.504057 0.222E-02 1.885106 0.690E-02 0.103088 0.704E-03 3.9668
21 -295.505198 0.358E-03 1.893229 0.173E-02 0.103236 0.917E-04 5.2383
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
0.103231154554716
-------
.. >>>>> [ RES MEM : 1.829655 GB ] [ VIRT MEM : 13.250942 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40.721720 s ] [ CPU TIME: 4537.144009 s ] <<<<< ..
* Number of generators 10240
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.829655 GB ] [ VIRT MEM : 13.250942 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40.723552 s ] [ CPU TIME: 4537.381559 s ] <<<<< ..
* Number of selectors 10240
* pt2_n_tasks_max 2
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.5529960398251791
Summary at N_det = 10240
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -295.08590544
# PT2 -0.41927960 0.00032306
# rPT2 -0.38004691 0.00029283
#
# E+PT2 -295.50518503 0.00032306
# E+rPT2 -295.46595235 0.00029283
# ============ =============================
N_det = 10240
N_states = 1
* State 1
< S^2 > = 4.648357262408148E-002
E = -295.085905437893
Variance = 1.89330234587023 +/- 1.653141512221231E-003
PT norm = 0.321296054371535 +/- 1.203397009976393E-004
PT2 = -0.419279596178435 +/- 3.230576763378146E-004
rPT2 = -0.380046914418098 +/- 2.928286379550317E-004
E+PT2 = -295.505185034071 +/- 3.230576763378146E-004
E+rPT2 = -295.465952352311 +/- 2.928286379550317E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.857674383018
Ven = -1115.17209309143
Vee = 312.625774120020
Vecp = 0.000000000000000E+000
T = 294.602739150500
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4475 -295.56420824
-0.5075 -295.56167251
-0.5577 -295.56227763
-0.5972 -295.56561554
-0.6284 -295.56933401
-0.6509 -295.57277114
-0.6679 -295.57547616
=========== ===================
* Number of unique alpha determinants 3159
* Number of unique beta determinants 3159
* Saved determinants 20480
.. >>>>> [ RES MEM : 1.830418 GB ] [ VIRT MEM : 13.247032 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 41.682392 s ] [ CPU TIME: 4647.219211 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) 0.4541146755218506E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -295.0859054379 0.046484 0.255E-01
1 -295.1739013490 0.039134 0.336E-03
2 -295.1744601079 0.038642 0.116E-04
3 -295.1744791136 0.038592 0.418E-06
4 -295.1744798723 0.038568 0.150E-07
5 -295.1744799015 0.038564 0.510E-09
6 -295.1744799025 0.038565 0.181E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.846146 GB ] [ VIRT MEM : 13.273418 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 41.838968 s ] [ CPU TIME: 4667.251213 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.838840 GB ] [ VIRT MEM : 13.257778 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 41.840381 s ] [ CPU TIME: 4667.436134 s ] <<<<< ..
* Energy of state 1 -295.1744799025464
* S^2 of state 1 0.3856467971285587E-01
* Saved determinants 20480
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.829720 GB ] [ VIRT MEM : 13.248951 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.472523 s ] [ CPU TIME: 4740.631895 s ] <<<<< ..
* Number of generators 20480
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.830269 GB ] [ VIRT MEM : 13.248951 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.479665 s ] [ CPU TIME: 4741.546857 s ] <<<<< ..
* Number of selectors 20480
* pt2_n_tasks_max 3
* PT2 Energy denominator -295.1744799025464
.. >>>>> [ RES MEM : 1.834869 GB ] [ VIRT MEM : 13.255150 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.487044 s ] [ CPU TIME: 4742.491902 s ] <<<<< ..
* Number of generators 20480
* Number of comb teeth 100
.. >>>>> [ RES MEM : 1.831352 GB ] [ VIRT MEM : 13.251415 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.488797 s ] [ CPU TIME: 4742.717081 s ] <<<<< ..
* Number of selectors 20480
* pt2_n_tasks_max 3
* Number of tasks 21608
* Number of fragmented tasks 564
* Number of threads for PT2 128
* Memory (Gb) 0.4014867529273033
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -295.504558 0.205E-02 1.614059 0.124E-01 0.074630 0.366E-03 5.3568
20 -295.504959 0.408E-03 1.614639 0.375E-02 0.074771 0.446E-04 6.5801
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
7.476089784625960E-002
-------
.. >>>>> [ RES MEM : 2.246334 GB ] [ VIRT MEM : 13.659885 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49.774476 s ] [ CPU TIME: 5670.631134 s ] <<<<< ..
* Number of generators 20480
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.246334 GB ] [ VIRT MEM : 13.659885 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49.775904 s ] [ CPU TIME: 5670.815345 s ] <<<<< ..
* Number of selectors 20480
* pt2_n_tasks_max 3
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.6450189555313171
Summary at N_det = 20480
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -295.17447990
# PT2 -0.33048507 0.00034930
# rPT2 -0.30749636 0.00032500
#
# E+PT2 -295.50496497 0.00034930
# E+rPT2 -295.48197627 0.00032500
# ============ =============================
N_det = 20480
N_states = 1
* State 1
< S^2 > = 3.856467971285587E-002
E = -295.174479902546
Variance = 1.61507402643904 +/- 3.226056015278060E-003
PT norm = 0.273424391461807 +/- 7.212813699623724E-005
PT2 = -0.330485067377259 +/- 3.492983507115897E-004
rPT2 = -0.307496363181361 +/- 3.250009852531456E-004
E+PT2 = -295.504964969924 +/- 3.492983507115897E-004
E+rPT2 = -295.481976265728 +/- 3.250009852531456E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.857674383018
Ven = -1115.20467046404
Vee = 312.499257926039
Vecp = 0.000000000000000E+000
T = 294.673258252438
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3800 -295.54989160
-0.4475 -295.55582533
-0.5075 -295.55707758
-0.5577 -295.55842768
-0.5972 -295.56101641
-0.6284 -295.56386963
-0.6509 -295.56656256
=========== ===================
* Number of unique alpha determinants 5818
* Number of unique beta determinants 5818
* Saved determinants 40960
.. >>>>> [ RES MEM : 2.246456 GB ] [ VIRT MEM : 13.660767 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50.914365 s ] [ CPU TIME: 5793.719964 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) 0.8805490657687187E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -295.1744799025 0.038565 0.215E-01
1 -295.2580767812 0.026132 0.400E-03
2 -295.2586827337 0.025440 0.109E-04
3 -295.2587031819 0.025319 0.484E-06
4 -295.2587041062 0.025294 0.197E-07
5 -295.2587041474 0.025292 0.701E-09
6 -295.2587041489 0.025292 0.273E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.276993 GB ] [ VIRT MEM : 13.714489 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51.329741 s ] [ CPU TIME: 5846.873398 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.262341 GB ] [ VIRT MEM : 13.682255 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51.332117 s ] [ CPU TIME: 5847.182058 s ] <<<<< ..
* Energy of state 1 -295.2587041489104
* S^2 of state 1 0.2529156168169299E-01
* Saved determinants 40960
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.240520 GB ] [ VIRT MEM : 13.660767 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52.264977 s ] [ CPU TIME: 5924.517048 s ] <<<<< ..
* Number of generators 40960
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.240520 GB ] [ VIRT MEM : 13.660767 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52.274087 s ] [ CPU TIME: 5925.685044 s ] <<<<< ..
* Number of selectors 40960
* pt2_n_tasks_max 5
* PT2 Energy denominator -295.2587041489104
.. >>>>> [ RES MEM : 2.243195 GB ] [ VIRT MEM : 13.664501 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52.282700 s ] [ CPU TIME: 5926.787168 s ] <<<<< ..
* Number of generators 40960
* Number of comb teeth 100
.. >>>>> [ RES MEM : 2.239460 GB ] [ VIRT MEM : 13.660767 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52.284422 s ] [ CPU TIME: 5927.010453 s ] <<<<< ..
* Number of selectors 40960
* pt2_n_tasks_max 5
* Number of tasks 54332
* Number of fragmented tasks 11143
* Number of threads for PT2 128
* Memory (Gb) 0.7944775119423866
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -295.511261 0.233E-02 1.340046 0.138E-01 0.052366 0.491E-03 6.6105
18 -295.510888 0.749E-03 1.341275 0.474E-02 0.052221 0.131E-03 8.7475
24 -295.510723 0.630E-03 1.340450 0.428E-02 0.052178 0.107E-03 9.9315
27 -295.510680 0.584E-03 1.339659 0.396E-02 0.052191 0.101E-03 10.9691
30 -295.510618 0.537E-03 1.339255 0.371E-02 0.052184 0.892E-04 12.2856
33 -295.510793 0.517E-03 1.340772 0.364E-02 0.052204 0.843E-04 13.3793
38 -295.510843 0.472E-03 1.341461 0.339E-02 0.052200 0.754E-04 14.4989
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
5.219398302483121E-002
-------
.. >>>>> [ RES MEM : 2.776325 GB ] [ VIRT MEM : 14.176559 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 67.638658 s ] [ CPU TIME: 7879.565394 s ] <<<<< ..
* Number of generators 40960
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.776325 GB ] [ VIRT MEM : 14.176559 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 67.640765 s ] [ CPU TIME: 7879.837821 s ] <<<<< ..
* Number of selectors 40960
* pt2_n_tasks_max 5
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.7284861873731685
Summary at N_det = 40960
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -295.25870415
# PT2 -0.25214543 0.00044414
# rPT2 -0.23963778 0.00042211
#
# E+PT2 -295.51084958 0.00044414
# E+rPT2 -295.49834193 0.00042211
# ============ =============================
N_det = 40960
N_states = 1
* State 1
< S^2 > = 2.529156168169299E-002
E = -295.258704148910
Variance = 1.34177665711438 +/- 3.187910530709278E-003
PT norm = 0.228460025004006 +/- 1.573492861004197E-004
PT2 = -0.252145430421506 +/- 4.441379487276300E-004
rPT2 = -0.239637780190153 +/- 4.221065277819105E-004
E+PT2 = -295.510849579332 +/- 4.441379487276300E-004
E+rPT2 = -295.498341929101 +/- 4.221065277819105E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.857674383018
Ven = -1115.31793359379
Vee = 312.434207611829
Vecp = 0.000000000000000E+000
T = 294.767347450031
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3075 -295.55613611
-0.3800 -295.55334932
-0.4475 -295.55537523
-0.5075 -295.55619773
-0.5577 -295.55717261
-0.5972 -295.55897852
-0.6284 -295.56104734
=========== ===================
* Number of unique alpha determinants 11470
* Number of unique beta determinants 11470
* Saved determinants 81920
.. >>>>> [ RES MEM : 2.777142 GB ] [ VIRT MEM : 14.176559 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 69.125974 s ] [ CPU TIME: 7992.358123 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) 0.1750949285924435
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -295.2587041489 0.025292 0.155E-01
1 -295.3241338973 0.011241 0.434E-03
2 -295.3246835752 0.010766 0.101E-04
3 -295.3247049207 0.010676 0.423E-06
4 -295.3247058416 0.010659 0.171E-07
5 -295.3247058810 0.010657 0.672E-09
6 -295.3247058826 0.010657 0.241E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.853638 GB ] [ VIRT MEM : 14.283993 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 70.340743 s ] [ CPU TIME: 8147.551155 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.824345 GB ] [ VIRT MEM : 14.219532 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 70.345352 s ] [ CPU TIME: 8148.143409 s ] <<<<< ..
* Energy of state 1 -295.3247058826074
* S^2 of state 1 0.1065722535502003E-01
* Saved determinants 81920
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.783249 GB ] [ VIRT MEM : 14.176559 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 71.241962 s ] [ CPU TIME: 8238.410106 s ] <<<<< ..
* Number of generators 81920
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.784660 GB ] [ VIRT MEM : 14.176559 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 71.261672 s ] [ CPU TIME: 8240.933335 s ] <<<<< ..
* Number of selectors 81920
* pt2_n_tasks_max 9
* PT2 Energy denominator -295.3247058826074
.. >>>>> [ RES MEM : 2.797997 GB ] [ VIRT MEM : 14.186348 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 71.288884 s ] [ CPU TIME: 8244.413247 s ] <<<<< ..
* Number of generators 81920
* Number of comb teeth 100
.. >>>>> [ RES MEM : 2.797997 GB ] [ VIRT MEM : 14.186348 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 71.290362 s ] [ CPU TIME: 8244.606504 s ] <<<<< ..
* Number of selectors 81920
* pt2_n_tasks_max 9
* Number of tasks 119720
* Number of fragmented tasks 16206
* Number of threads for PT2 128
* Memory (Gb) 1.580459029972553
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -295.516215 0.120E-02 1.104109 0.811E-02 0.036465 0.476E-03 7.5136
5 -295.516815 0.105E-02 1.110874 0.717E-02 0.036461 0.270E-03 8.6884
6 -295.516984 0.861E-03 1.108114 0.646E-02 0.036624 0.277E-03 10.2503
7 -295.517756 0.108E-02 1.112943 0.740E-02 0.036766 0.275E-03 12.4255
9 -295.517316 0.681E-03 1.110684 0.541E-02 0.036682 0.168E-03 14.6986
11 -295.517183 0.731E-03 1.109503 0.484E-02 0.036667 0.171E-03 16.5316
12 -295.517267 0.671E-03 1.110500 0.452E-02 0.036669 0.156E-03 17.8237
13 -295.517305 0.618E-03 1.112545 0.465E-02 0.036630 0.148E-03 19.1957
14 -295.517563 0.588E-03 1.113748 0.459E-02 0.036694 0.144E-03 20.2256
15 -295.517791 0.594E-03 1.114852 0.441E-02 0.036738 0.141E-03 21.3766
17 -295.517688 0.557E-03 1.113551 0.403E-02 0.036745 0.132E-03 22.3936
18 -295.517894 0.565E-03 1.114230 0.386E-02 0.036787 0.132E-03 24.1768
19 -295.517764 0.531E-03 1.113686 0.364E-02 0.036753 0.120E-03 25.3880
21 -295.517737 0.578E-03 1.112193 0.437E-02 0.036783 0.115E-03 26.7724
23 -295.517525 0.532E-03 1.111392 0.405E-02 0.036725 0.105E-03 28.4841
24 -295.517637 0.522E-03 1.112075 0.394E-02 0.036745 0.102E-03 29.8264
26 -295.517684 0.486E-03 1.112608 0.366E-02 0.036744 0.963E-04 30.9770
27 -295.517810 0.485E-03 1.113346 0.360E-02 0.036765 0.950E-04 32.3603
28 -295.517867 0.476E-03 1.112610 0.345E-02 0.036812 0.953E-04 33.5930
29 -295.517883 0.459E-03 1.113084 0.337E-02 0.036806 0.921E-04 34.8251
30 -295.517992 0.457E-03 1.113244 0.325E-02 0.036837 0.945E-04 35.9355
32 -295.518030 0.431E-03 1.114392 0.318E-02 0.036819 0.893E-04 38.0441
34 -295.518035 0.432E-03 1.114691 0.304E-02 0.036814 0.903E-04 40.0695
36 -295.518067 0.422E-03 1.115350 0.307E-02 0.036813 0.859E-04 41.8152
38 -295.518035 0.375E-03 1.115160 0.275E-02 0.036805 0.797E-04 42.8160
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
3.680506243672028E-002
-------
.. >>>>> [ RES MEM : 3.987770 GB ] [ VIRT MEM : 15.381630 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 115.165361 s ] [ CPU TIME: 13836.567936 s ] <<<<< ..
* Number of generators 81920
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.987770 GB ] [ VIRT MEM : 15.381630 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 115.167576 s ] [ CPU TIME: 13836.854323 s ] <<<<< ..
* Number of selectors 81920
* pt2_n_tasks_max 9
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.7917573230238266
Summary at N_det = 81920
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -295.32470588
# PT2 -0.19332954 0.00037469
# rPT2 -0.18646662 0.00036139
#
# E+PT2 -295.51803542 0.00037469
# E+rPT2 -295.51117250 0.00036139
# ============ =============================
N_det = 81920
N_states = 1
* State 1
< S^2 > = 1.065722535502003E-002
E = -295.324705882607
Variance = 1.11516030877922 +/- 2.748903456044614E-003
PT norm = 0.191846455366578 +/- 2.077250763326600E-004
PT2 = -0.193329537258603 +/- 3.746944733304609E-004
rPT2 = -0.186466621607958 +/- 3.613933678620805E-004
E+PT2 = -295.518035419866 +/- 3.746944733304609E-004
E+rPT2 = -295.511172504215 +/- 3.613933678620805E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.857674383018
Ven = -1115.37662633334
Vee = 312.378823313724
Vecp = 0.000000000000000E+000
T = 294.815422753992
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2396 -295.55616821
-0.3075 -295.55615223
-0.3800 -295.55454211
-0.4475 -295.55550014
-0.5075 -295.55601319
-0.5577 -295.55669701
-0.5972 -295.55799644
=========== ===================
* Number of unique alpha determinants 24273
* Number of unique beta determinants 24275
* Saved determinants 163840
.. >>>>> [ RES MEM : 3.973362 GB ] [ VIRT MEM : 15.373730 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 117.651445 s ] [ CPU TIME: 14079.502354 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) 0.3570536226034164
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -295.3247058826 0.010657 0.793E-02
1 -295.3591049316 0.002947 0.152E-03
2 -295.3594067796 0.002842 0.793E-05
3 -295.3594230545 0.002862 0.481E-06
4 -295.3594240687 0.002869 0.301E-07
5 -295.3594241350 0.002869 0.151E-08
6 -295.3594241384 0.002869 0.711E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.011219 GB ] [ VIRT MEM : 15.490055 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 122.461795 s ] [ CPU TIME: 14695.305745 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.874554 GB ] [ VIRT MEM : 15.275200 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 122.475823 s ] [ CPU TIME: 14697.114559 s ] <<<<< ..
* Energy of state 1 -295.3594241383722
* S^2 of state 1 0.2868992211353441E-02
* Saved determinants 163840
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 3.869278 GB ] [ VIRT MEM : 15.275200 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 124.564799 s ] [ CPU TIME: 14792.813198 s ] <<<<< ..
* Number of generators 163840
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.870525 GB ] [ VIRT MEM : 15.275200 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 124.601033 s ] [ CPU TIME: 14797.449915 s ] <<<<< ..
* Number of selectors 163840
* pt2_n_tasks_max 17
* PT2 Energy denominator -295.3594241383722
.. >>>>> [ RES MEM : 3.892536 GB ] [ VIRT MEM : 15.296692 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 124.645579 s ] [ CPU TIME: 14803.150898 s ] <<<<< ..
* Number of generators 163840
* Number of comb teeth 100
.. >>>>> [ RES MEM : 3.892548 GB ] [ VIRT MEM : 15.296692 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 124.648210 s ] [ CPU TIME: 14803.486602 s ] <<<<< ..
* Number of selectors 163840
* pt2_n_tasks_max 17
* Number of tasks 235606
* Number of fragmented tasks 19736
* Number of threads for PT2 128
* Memory (Gb) 3.152422066032886
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -295.521877 0.121E-02 0.985262 0.978E-02 0.029197 0.227E-03 13.2058
4 -295.521571 0.940E-03 0.982268 0.731E-02 0.029156 0.183E-03 16.8080
5 -295.521578 0.711E-03 0.983475 0.568E-02 0.029125 0.143E-03 20.2374
6 -295.521957 0.698E-03 0.985004 0.485E-02 0.029214 0.148E-03 23.7699
7 -295.522336 0.706E-03 0.987366 0.475E-02 0.029283 0.143E-03 27.1026
8 -295.522079 0.530E-03 0.988156 0.412E-02 0.029161 0.130E-03 30.5827
9 -295.522158 0.472E-03 0.988275 0.361E-02 0.029175 0.115E-03 33.9413
10 -295.522277 0.438E-03 0.989768 0.357E-02 0.029183 0.103E-03 35.2078
11 -295.522704 0.590E-03 0.994171 0.555E-02 0.029225 0.103E-03 37.1397
12 -295.522597 0.570E-03 0.994370 0.522E-02 0.029181 0.108E-03 40.2800
13 -295.522604 0.523E-03 0.993440 0.489E-02 0.029211 0.104E-03 42.8328
14 -295.522614 0.484E-03 0.993569 0.452E-02 0.029204 0.961E-04 46.7326
15 -295.522536 0.457E-03 0.993102 0.423E-02 0.029195 0.898E-04 49.1651
17 -295.522614 0.424E-03 0.993190 0.394E-02 0.029219 0.812E-04 51.0711
18 -295.522635 0.400E-03 0.993382 0.372E-02 0.029218 0.765E-04 54.1925
19 -295.522764 0.400E-03 0.994697 0.376E-02 0.029226 0.727E-04 57.3119
20 -295.522690 0.386E-03 0.993788 0.368E-02 0.029218 0.694E-04 60.6507
21 -295.522706 0.371E-03 0.994102 0.348E-02 0.029208 0.705E-04 62.2781
22 -295.522695 0.353E-03 0.993968 0.332E-02 0.029209 0.672E-04 64.0520
23 -295.522554 0.367E-03 0.993269 0.325E-02 0.029175 0.725E-04 66.2624
24 -295.522766 0.411E-03 0.994388 0.331E-02 0.029217 0.810E-04 68.0083
25 -295.522771 0.394E-03 0.994657 0.318E-02 0.029205 0.786E-04 69.6003
26 -295.522757 0.379E-03 0.994038 0.312E-02 0.029219 0.769E-04 71.0383
27 -295.522919 0.379E-03 0.995333 0.317E-02 0.029244 0.708E-04 74.1827
28 -295.523134 0.425E-03 0.997617 0.383E-02 0.029259 0.698E-04 77.5253
29 -295.523170 0.411E-03 0.997522 0.369E-02 0.029276 0.696E-04 80.3562
30 -295.523118 0.400E-03 0.997090 0.359E-02 0.029276 0.672E-04 83.7122
32 -295.523135 0.379E-03 0.996171 0.334E-02 0.029311 0.718E-04 87.9788
33 -295.523172 0.369E-03 0.996382 0.325E-02 0.029315 0.697E-04 89.5974
34 -295.523042 0.381E-03 0.995710 0.322E-02 0.029288 0.727E-04 92.5302
35 -295.522930 0.387E-03 0.994780 0.327E-02 0.029273 0.722E-04 94.2059
36 -295.523050 0.373E-03 0.995582 0.310E-02 0.029289 0.708E-04 95.7926
37 -295.523085 0.364E-03 0.995947 0.304E-02 0.029289 0.689E-04 96.9317
38 -295.523194 0.371E-03 0.996705 0.305E-02 0.029303 0.684E-04 98.2652
39 -295.523155 0.364E-03 0.996349 0.299E-02 0.029301 0.667E-04 102.2469
41 -295.523115 0.349E-03 0.996027 0.289E-02 0.029294 0.635E-04 104.8090
42 -295.523232 0.360E-03 0.996945 0.297E-02 0.029307 0.634E-04 107.6550
43 -295.523198 0.350E-03 0.996835 0.288E-02 0.029300 0.630E-04 110.8368
45 -295.523208 0.363E-03 0.996866 0.299E-02 0.029301 0.628E-04 112.7233
47 -295.523071 0.333E-03 0.996031 0.281E-02 0.029280 0.580E-04 116.2832
48 -295.523122 0.330E-03 0.996014 0.275E-02 0.029298 0.597E-04 117.7953
49 -295.523182 0.329E-03 0.996416 0.273E-02 0.029308 0.593E-04 119.5496
50 -295.523278 0.337E-03 0.997220 0.279E-02 0.029321 0.595E-04 121.4976
51 -295.523261 0.330E-03 0.997562 0.276E-02 0.029309 0.596E-04 122.8193
52 -295.523324 0.325E-03 0.998611 0.276E-02 0.029296 0.546E-04 124.2641
53 -295.523267 0.324E-03 0.998148 0.275E-02 0.029289 0.540E-04 125.3113
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
2.928860394584523E-002
-------
.. >>>>> [ RES MEM : 5.099373 GB ] [ VIRT MEM : 16.526848 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 251.074761 s ] [ CPU TIME: 30914.709044 s ] <<<<< ..
* Number of generators 163840
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.099373 GB ] [ VIRT MEM : 16.526848 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 251.083945 s ] [ CPU TIME: 30915.882056 s ] <<<<< ..
* Number of selectors 163840
* pt2_n_tasks_max 17
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8236935475357131
Summary at N_det = 163840
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -295.35942414
# PT2 -0.16384245 0.00032386
# rPT2 -0.15918028 0.00031465
#
# E+PT2 -295.52326659 0.00032386
# E+rPT2 -295.51860442 0.00031465
# ============ =============================
N_det = 163840
N_states = 1
* State 1
< S^2 > = 2.868992211353441E-003
E = -295.359424138372
Variance = 0.998148256068098 +/- 2.751661992385935E-003
PT norm = 0.171139136219175 +/- 1.578149107800139E-004
PT2 = -0.163842449060994 +/- 3.238612605323044E-004
rPT2 = -0.159180280858928 +/- 3.146457264665722E-004
E+PT2 = -295.523266587433 +/- 3.238612605323044E-004
E+rPT2 = -295.518604419231 +/- 3.146457264665722E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.857674383018
Ven = -1115.40996832503
Vee = 312.345875490237
Vecp = 0.000000000000000E+000
T = 294.846994313399
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1865 -295.56195997
-0.2396 -295.55822425
-0.3075 -295.55731331
-0.3800 -295.55580099
-0.4475 -295.55623376
-0.5075 -295.55650026
-0.5577 -295.55695936
=========== ===================
* Number of unique alpha determinants 44447
* Number of unique beta determinants 44449
* Saved determinants 327680
.. >>>>> [ RES MEM : 3.405151 GB ] [ VIRT MEM : 14.826042 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 255.370968 s ] [ CPU TIME: 31297.507316 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) 0.6924378052353859
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -295.3594241384 0.002869 0.339E-02
1 -295.3733380430 0.002645 0.334E-03
2 -295.3738607239 0.002812 0.306E-04
3 -295.3739441057 0.002962 0.308E-05
4 -295.3739512161 0.002993 0.281E-06
5 -295.3739518546 0.003000 0.182E-07
6 -295.3739519030 0.003003 0.170E-08
7 -295.3739519068 0.003004 0.171E-09
8 -295.3739519072 0.003004 0.123E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.704224 GB ] [ VIRT MEM : 15.234718 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 269.030492 s ] [ CPU TIME: 33045.857037 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.401455 GB ] [ VIRT MEM : 14.805019 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 269.058245 s ] [ CPU TIME: 33049.409017 s ] <<<<< ..
* Energy of state 1 -295.3739519071961
* S^2 of state 1 0.3004041375121234E-02
* Saved determinants 327680
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 3.367336 GB ] [ VIRT MEM : 14.773655 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 271.211118 s ] [ CPU TIME: 33151.840799 s ] <<<<< ..
* Number of generators 327680
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.378838 GB ] [ VIRT MEM : 14.771679 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 271.337503 s ] [ CPU TIME: 33168.014498 s ] <<<<< ..
* Number of selectors 327680
* pt2_n_tasks_max 33
* PT2 Energy denominator -295.3739519071961
.. >>>>> [ RES MEM : 3.397682 GB ] [ VIRT MEM : 14.793667 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 271.455521 s ] [ CPU TIME: 33183.119574 s ] <<<<< ..
* Number of generators 327680
* Number of comb teeth 100
.. >>>>> [ RES MEM : 3.397854 GB ] [ VIRT MEM : 14.793667 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 271.462872 s ] [ CPU TIME: 33184.057945 s ] <<<<< ..
* Number of selectors 327680
* pt2_n_tasks_max 33
* Number of tasks 441132
* Number of fragmented tasks 21489
* Number of threads for PT2 128
* Memory (Gb) 6.296348138153553
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -295.526441 0.391E-02 0.950979 0.277E-01 0.026409 0.587E-03 34.0936
4 -295.526825 0.266E-02 0.955527 0.191E-01 0.026445 0.402E-03 42.7211
5 -295.527317 0.208E-02 0.957252 0.145E-01 0.026515 0.313E-03 50.9015
6 -295.526623 0.182E-02 0.952139 0.129E-01 0.026423 0.270E-03 59.4149
7 -295.526963 0.157E-02 0.954695 0.111E-01 0.026483 0.235E-03 66.8497
8 -295.526545 0.142E-02 0.952762 0.965E-02 0.026378 0.234E-03 74.8841
9 -295.526331 0.127E-02 0.952451 0.848E-02 0.026319 0.214E-03 83.6207
10 -295.526233 0.113E-02 0.952754 0.756E-02 0.026275 0.196E-03 86.6584
11 -295.525978 0.106E-02 0.950300 0.727E-02 0.026249 0.179E-03 89.1201
12 -295.525866 0.998E-03 0.950179 0.680E-02 0.026218 0.173E-03 96.7038
13 -295.525777 0.921E-03 0.949715 0.626E-02 0.026193 0.161E-03 101.3701
14 -295.526131 0.924E-03 0.954033 0.727E-02 0.026201 0.149E-03 108.5339
15 -295.526308 0.878E-03 0.954006 0.676E-02 0.026271 0.156E-03 114.5372
16 -295.526045 0.862E-03 0.952872 0.642E-02 0.026217 0.156E-03 115.5488
17 -295.526499 0.929E-03 0.955630 0.673E-02 0.026299 0.161E-03 118.7138
18 -295.526408 0.880E-03 0.954720 0.640E-02 0.026290 0.152E-03 124.7656
19 -295.526356 0.833E-03 0.953999 0.610E-02 0.026286 0.143E-03 132.1027
20 -295.526242 0.798E-03 0.952789 0.591E-02 0.026276 0.136E-03 139.5662
21 -295.526270 0.780E-03 0.953151 0.568E-02 0.026269 0.136E-03 141.3627
22 -295.526344 0.747E-03 0.953312 0.541E-02 0.026297 0.132E-03 146.9219
23 -295.526422 0.718E-03 0.953846 0.520E-02 0.026310 0.127E-03 150.7287
24 -295.526577 0.704E-03 0.954699 0.505E-02 0.026345 0.127E-03 154.9820
25 -295.526480 0.682E-03 0.953787 0.493E-02 0.026334 0.122E-03 157.6989
26 -295.526583 0.664E-03 0.954826 0.485E-02 0.026342 0.117E-03 159.8909
27 -295.526599 0.641E-03 0.954894 0.467E-02 0.026345 0.114E-03 167.2653
28 -295.526480 0.629E-03 0.953714 0.465E-02 0.026336 0.111E-03 174.5450
29 -295.526496 0.607E-03 0.954036 0.450E-02 0.026329 0.107E-03 180.9418
30 -295.526570 0.591E-03 0.954571 0.438E-02 0.026344 0.104E-03 187.8587
31 -295.526620 0.573E-03 0.955176 0.428E-02 0.026345 0.101E-03 190.6109
32 -295.526584 0.572E-03 0.955553 0.429E-02 0.026321 0.992E-04 197.5986
33 -295.526654 0.559E-03 0.956032 0.419E-02 0.026331 0.966E-04 201.1330
34 -295.526650 0.542E-03 0.955725 0.407E-02 0.026337 0.939E-04 208.5592
35 -295.526736 0.534E-03 0.956595 0.405E-02 0.026341 0.912E-04 212.2934
36 -295.526714 0.519E-03 0.956478 0.393E-02 0.026338 0.887E-04 215.7810
37 -295.526750 0.493E-03 0.957136 0.378E-02 0.026333 0.840E-04 218.3251
38 -295.526816 0.485E-03 0.957694 0.372E-02 0.026342 0.823E-04 220.4206
39 -295.527011 0.511E-03 0.959218 0.393E-02 0.026363 0.829E-04 223.3549
40 -295.527010 0.498E-03 0.959452 0.384E-02 0.026360 0.809E-04 225.8626
41 -295.527112 0.496E-03 0.959944 0.378E-02 0.026381 0.817E-04 232.0898
42 -295.527073 0.486E-03 0.959657 0.370E-02 0.026375 0.799E-04 239.3163
43 -295.527025 0.457E-03 0.959120 0.348E-02 0.026373 0.762E-04 244.4354
44 -295.526903 0.463E-03 0.958134 0.354E-02 0.026357 0.762E-04 246.1183
45 -295.527022 0.468E-03 0.958923 0.355E-02 0.026377 0.770E-04 248.7977
46 -295.527024 0.458E-03 0.959061 0.347E-02 0.026374 0.754E-04 249.8862
47 -295.526932 0.422E-03 0.958412 0.328E-02 0.026356 0.708E-04 256.2961
48 -295.526925 0.413E-03 0.958416 0.321E-02 0.026353 0.694E-04 258.3731
49 -295.527004 0.412E-03 0.959048 0.321E-02 0.026360 0.683E-04 262.3770
50 -295.526986 0.404E-03 0.959010 0.315E-02 0.026351 0.674E-04 266.0503
51 -295.526899 0.406E-03 0.958600 0.311E-02 0.026334 0.685E-04 269.4855
52 -295.526842 0.384E-03 0.958059 0.300E-02 0.026330 0.641E-04 272.2814
53 -295.526697 0.404E-03 0.956834 0.319E-02 0.026315 0.647E-04 273.7501
54 -295.526595 0.409E-03 0.955937 0.325E-02 0.026305 0.643E-04 277.6853
55 -295.526534 0.406E-03 0.955521 0.322E-02 0.026295 0.638E-04 279.8403
56 -295.526438 0.410E-03 0.954672 0.328E-02 0.026287 0.633E-04 281.3027
58 -295.526509 0.389E-03 0.955073 0.308E-02 0.026304 0.605E-04 286.8559
60 -295.526574 0.379E-03 0.955362 0.299E-02 0.026317 0.595E-04 289.0191
61 -295.526534 0.375E-03 0.954997 0.297E-02 0.026313 0.587E-04 291.2180
62 -295.526555 0.369E-03 0.955257 0.293E-02 0.026313 0.577E-04 293.7632
63 -295.526532 0.364E-03 0.955101 0.289E-02 0.026311 0.569E-04 298.1468
65 -295.526496 0.354E-03 0.954788 0.281E-02 0.026307 0.552E-04 300.4007
67 -295.526565 0.341E-03 0.955442 0.275E-02 0.026317 0.530E-04 302.6264
68 -295.526577 0.337E-03 0.955789 0.274E-02 0.026313 0.523E-04 304.7125
69 -295.526555 0.332E-03 0.955732 0.270E-02 0.026309 0.517E-04 307.8581
70 -295.526535 0.328E-03 0.955444 0.267E-02 0.026308 0.510E-04 309.0449
71 -295.526479 0.328E-03 0.955009 0.267E-02 0.026299 0.511E-04 312.7285
73 -295.526622 0.336E-03 0.956206 0.276E-02 0.026316 0.511E-04 315.1530
74 -295.526638 0.332E-03 0.956395 0.273E-02 0.026318 0.505E-04 320.0900
75 -295.526618 0.328E-03 0.956353 0.269E-02 0.026311 0.503E-04 321.4269
76 -295.526607 0.324E-03 0.956231 0.266E-02 0.026311 0.496E-04 323.7598
77 -295.526615 0.319E-03 0.956316 0.260E-02 0.026309 0.500E-04 329.8306
79 -295.526618 0.312E-03 0.956321 0.255E-02 0.026313 0.489E-04 331.2418
80 -295.526612 0.308E-03 0.956177 0.252E-02 0.026314 0.483E-04 336.2610
81 -295.526594 0.305E-03 0.955943 0.250E-02 0.026314 0.477E-04 338.1670
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
2.631449450456745E-002
-------
.. >>>>> [ RES MEM : 6.270668 GB ] [ VIRT MEM : 17.703381 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 613.119410 s ] [ CPU TIME: 76686.032071 s ] <<<<< ..
* Number of generators 327680
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 6.270668 GB ] [ VIRT MEM : 17.703381 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 613.126347 s ] [ CPU TIME: 76686.919375 s ] <<<<< ..
* Number of selectors 327680
* pt2_n_tasks_max 33
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8360098370837048
Summary at N_det = 327680
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -295.37395191
# PT2 -0.15264258 0.00030462
# rPT2 -0.14872886 0.00029680
#
# E+PT2 -295.52659449 0.00030462
# E+rPT2 -295.52268077 0.00029680
# ============ =============================
N_det = 327680
N_states = 1
* State 1
< S^2 > = 3.004041375121234E-003
E = -295.373951907196
Variance = 0.955942819746664 +/- 2.503066496082963E-003
PT norm = 0.162217429718780 +/- 1.470420774489108E-004
PT2 = -0.152642584861531 +/- 3.046151436524403E-004
rPT2 = -0.148728860090021 +/- 2.968048734413393E-004
E+PT2 = -295.526594492058 +/- 3.046151436524403E-004
E+rPT2 = -295.522680767286 +/- 2.968048734413393E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.857674383018
Ven = -1115.42757182944
Vee = 312.324142077942
Vecp = 0.000000000000000E+000
T = 294.871803461283
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1592 -295.58068921
-0.1865 -295.56665688
-0.2396 -295.56083278
-0.3075 -295.55903829
-0.3800 -295.55731975
-0.4475 -295.55738522
-0.5075 -295.55744363
=========== ===================
* Number of unique alpha determinants 73989
* Number of unique beta determinants 74010
* Saved determinants 655360
.. >>>>> [ RES MEM : 3.508110 GB ] [ VIRT MEM : 14.870483 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 621.161508 s ] [ CPU TIME: 77303.184039 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) 1.306585919111967
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -295.3739519072 0.003004 0.236E-02
1 -295.3843026695 0.003536 0.288E-03
2 -295.3847262188 0.003756 0.325E-04
3 -295.3848392240 0.004009 0.466E-05
4 -295.3848513854 0.004069 0.624E-06
5 -295.3848528335 0.004093 0.594E-07
6 -295.3848530101 0.004108 0.858E-08
7 -295.3848530311 0.004113 0.992E-09
8 -295.3848530336 0.004115 0.853E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.215229 GB ] [ VIRT MEM : 15.829922 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 648.898857 s ] [ CPU TIME: 80854.439592 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.609726 GB ] [ VIRT MEM : 14.970535 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 648.974045 s ] [ CPU TIME: 80864.063476 s ] <<<<< ..
* Energy of state 1 -295.3848530335832
* S^2 of state 1 0.4114885676757572E-02
* Saved determinants 655360
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 3.593525 GB ] [ VIRT MEM : 14.966702 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 653.052958 s ] [ CPU TIME: 80995.890067 s ] <<<<< ..
* Number of generators 655360
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.482758 GB ] [ VIRT MEM : 14.833309 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 653.353764 s ] [ CPU TIME: 81034.391479 s ] <<<<< ..
* Number of selectors 655360
* pt2_n_tasks_max 66
* PT2 Energy denominator -295.3848530335832
.. >>>>> [ RES MEM : 3.561577 GB ] [ VIRT MEM : 14.920654 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 653.514854 s ] [ CPU TIME: 81055.007811 s ] <<<<< ..
* Number of generators 655360
* Number of comb teeth 100
.. >>>>> [ RES MEM : 3.561714 GB ] [ VIRT MEM : 14.920654 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 653.541837 s ] [ CPU TIME: 81058.461406 s ] <<<<< ..
* Number of selectors 655360
* pt2_n_tasks_max 66
* Number of tasks 872778
* Number of fragmented tasks 23006
* Number of threads for PT2 128
* Memory (Gb) 12.58426660001278
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -295.528413 0.128E-02 0.918385 0.481E-02 0.024164 0.321E-03 86.3217
4 -295.529385 0.138E-02 0.921258 0.468E-02 0.024392 0.330E-03 107.6781
5 -295.529823 0.115E-02 0.930502 0.105E-01 0.024316 0.262E-03 128.3041
6 -295.529156 0.116E-02 0.927365 0.907E-02 0.024187 0.251E-03 149.6068
7 -295.529097 0.882E-03 0.926393 0.739E-02 0.024174 0.192E-03 168.3884
8 -295.528992 0.767E-03 0.924222 0.675E-02 0.024171 0.165E-03 189.0132
9 -295.528800 0.647E-03 0.922924 0.575E-02 0.024154 0.136E-03 210.0571
10 -295.528502 0.654E-03 0.921193 0.543E-02 0.024111 0.129E-03 217.8232
11 -295.528510 0.589E-03 0.921483 0.490E-02 0.024110 0.116E-03 224.7562
12 -295.528738 0.585E-03 0.922721 0.464E-02 0.024141 0.111E-03 242.6617
13 -295.528677 0.541E-03 0.922972 0.427E-02 0.024114 0.105E-03 255.5496
14 -295.528915 0.538E-03 0.923175 0.386E-02 0.024180 0.118E-03 273.5358
15 -295.528710 0.542E-03 0.920973 0.423E-02 0.024169 0.111E-03 288.9977
16 -295.528646 0.511E-03 0.921294 0.397E-02 0.024146 0.106E-03 290.1469
17 -295.528751 0.491E-03 0.922509 0.392E-02 0.024157 0.100E-03 298.3827
18 -295.528500 0.527E-03 0.921746 0.382E-02 0.024094 0.116E-03 312.9448
19 -295.528235 0.566E-03 0.920668 0.377E-02 0.024026 0.130E-03 331.1878
20 -295.528103 0.553E-03 0.919380 0.381E-02 0.024010 0.124E-03 350.2478
21 -295.528426 0.619E-03 0.921610 0.426E-02 0.024054 0.126E-03 353.7387
22 -295.528247 0.617E-03 0.920298 0.427E-02 0.024029 0.123E-03 365.3140
23 -295.528286 0.593E-03 0.921150 0.424E-02 0.024015 0.117E-03 372.4692
24 -295.528405 0.580E-03 0.921717 0.410E-02 0.024033 0.114E-03 387.3452
25 -295.528318 0.563E-03 0.921213 0.396E-02 0.024014 0.111E-03 393.5051
26 -295.528268 0.543E-03 0.920809 0.383E-02 0.024014 0.106E-03 398.9608
27 -295.528292 0.523E-03 0.921238 0.371E-02 0.024010 0.102E-03 415.1444
28 -295.528497 0.545E-03 0.922444 0.377E-02 0.024044 0.104E-03 432.3477
29 -295.528568 0.530E-03 0.922376 0.364E-02 0.024064 0.103E-03 448.2929
30 -295.528637 0.514E-03 0.922285 0.348E-02 0.024082 0.102E-03 464.7290
31 -295.528621 0.497E-03 0.922289 0.337E-02 0.024079 0.990E-04 470.5204
32 -295.528651 0.482E-03 0.922333 0.326E-02 0.024082 0.959E-04 486.2755
33 -295.528738 0.475E-03 0.922452 0.316E-02 0.024106 0.959E-04 496.1359
34 -295.528846 0.474E-03 0.923467 0.323E-02 0.024117 0.937E-04 511.2934
35 -295.528954 0.473E-03 0.923920 0.317E-02 0.024142 0.943E-04 518.8507
36 -295.529052 0.447E-03 0.924015 0.301E-02 0.024172 0.907E-04 527.2119
37 -295.529071 0.435E-03 0.924463 0.296E-02 0.024170 0.882E-04 532.8552
38 -295.529058 0.424E-03 0.923884 0.294E-02 0.024181 0.865E-04 539.1339
39 -295.529210 0.440E-03 0.924482 0.292E-02 0.024214 0.905E-04 544.9269
40 -295.529079 0.449E-03 0.923439 0.303E-02 0.024196 0.900E-04 549.6116
41 -295.529010 0.443E-03 0.922921 0.301E-02 0.024185 0.884E-04 563.5650
42 -295.528973 0.429E-03 0.922501 0.294E-02 0.024183 0.847E-04 576.8964
43 -295.529065 0.429E-03 0.923375 0.301E-02 0.024191 0.832E-04 591.7553
44 -295.528958 0.432E-03 0.922673 0.302E-02 0.024173 0.833E-04 595.2684
45 -295.528991 0.424E-03 0.922903 0.296E-02 0.024179 0.816E-04 601.3545
46 -295.529130 0.431E-03 0.923899 0.294E-02 0.024200 0.862E-04 604.4882
47 -295.529195 0.426E-03 0.924419 0.293E-02 0.024207 0.846E-04 619.3070
48 -295.529256 0.422E-03 0.924791 0.289E-02 0.024216 0.833E-04 625.5002
49 -295.529137 0.430E-03 0.924134 0.291E-02 0.024193 0.847E-04 630.3444
50 -295.529032 0.427E-03 0.923497 0.289E-02 0.024171 0.844E-04 642.9814
51 -295.529091 0.423E-03 0.924002 0.288E-02 0.024176 0.829E-04 648.2335
52 -295.529130 0.416E-03 0.924454 0.286E-02 0.024179 0.813E-04 654.0195
53 -295.529236 0.422E-03 0.925143 0.289E-02 0.024199 0.823E-04 657.9529
54 -295.529298 0.411E-03 0.925508 0.281E-02 0.024208 0.800E-04 667.6872
55 -295.529318 0.404E-03 0.926099 0.282E-02 0.024204 0.786E-04 673.2374
56 -295.529316 0.397E-03 0.926050 0.277E-02 0.024206 0.772E-04 677.1676
58 -295.529267 0.385E-03 0.925660 0.269E-02 0.024200 0.747E-04 687.9301
59 -295.529243 0.379E-03 0.925400 0.266E-02 0.024198 0.734E-04 689.6503
60 -295.529261 0.373E-03 0.925586 0.262E-02 0.024197 0.722E-04 695.8495
61 -295.529188 0.375E-03 0.924931 0.264E-02 0.024194 0.714E-04 701.4728
62 -295.529162 0.370E-03 0.924788 0.260E-02 0.024190 0.703E-04 705.8065
63 -295.529192 0.365E-03 0.924929 0.256E-02 0.024196 0.695E-04 716.1560
64 -295.529177 0.360E-03 0.924910 0.252E-02 0.024191 0.685E-04 717.1929
65 -295.529281 0.369E-03 0.925408 0.253E-02 0.024214 0.711E-04 725.1578
68 -295.529171 0.364E-03 0.924822 0.250E-02 0.024190 0.691E-04 731.7046
69 -295.529175 0.359E-03 0.924901 0.247E-02 0.024190 0.681E-04 737.9567
70 -295.529184 0.354E-03 0.924838 0.243E-02 0.024193 0.672E-04 740.1531
71 -295.529118 0.355E-03 0.924304 0.246E-02 0.024185 0.667E-04 750.7155
72 -295.529167 0.353E-03 0.924716 0.246E-02 0.024192 0.661E-04 751.7988
73 -295.529223 0.353E-03 0.924932 0.243E-02 0.024205 0.664E-04 754.9350
74 -295.529212 0.348E-03 0.924700 0.241E-02 0.024205 0.655E-04 765.6150
75 -295.529180 0.342E-03 0.924474 0.239E-02 0.024199 0.641E-04 768.5695
76 -295.529178 0.337E-03 0.924242 0.237E-02 0.024203 0.633E-04 772.7652
77 -295.529121 0.338E-03 0.923826 0.237E-02 0.024195 0.631E-04 782.4178
78 -295.529115 0.333E-03 0.924007 0.235E-02 0.024190 0.625E-04 789.2431
79 -295.529132 0.330E-03 0.924152 0.232E-02 0.024192 0.618E-04 790.2690
80 -295.529103 0.327E-03 0.923779 0.232E-02 0.024191 0.610E-04 800.9832
81 -295.529017 0.334E-03 0.923072 0.240E-02 0.024181 0.611E-04 804.3360
82 -295.528965 0.334E-03 0.922903 0.238E-02 0.024168 0.616E-04 809.3425
83 -295.528964 0.330E-03 0.923023 0.235E-02 0.024165 0.609E-04 811.2325
84 -295.528940 0.327E-03 0.922840 0.233E-02 0.024161 0.603E-04 818.0967
85 -295.528898 0.325E-03 0.922500 0.233E-02 0.024156 0.598E-04 821.6212
86 -295.528932 0.331E-03 0.922862 0.237E-02 0.024157 0.596E-04 829.2606
87 -295.528913 0.328E-03 0.922772 0.234E-02 0.024154 0.590E-04 836.7851
88 -295.528833 0.334E-03 0.922108 0.241E-02 0.024144 0.592E-04 837.8680
89 -295.528879 0.333E-03 0.922309 0.239E-02 0.024153 0.593E-04 842.6266
90 -295.528854 0.330E-03 0.922134 0.237E-02 0.024149 0.588E-04 844.2250
91 -295.528861 0.327E-03 0.922229 0.235E-02 0.024149 0.581E-04 854.7518
92 -295.528823 0.325E-03 0.921854 0.235E-02 0.024146 0.575E-04 858.7849
93 -295.528811 0.322E-03 0.921738 0.233E-02 0.024144 0.569E-04 863.6396
94 -295.528763 0.320E-03 0.921477 0.230E-02 0.024136 0.571E-04 865.6106
95 -295.528808 0.320E-03 0.921730 0.229E-02 0.024144 0.571E-04 868.0541
96 -295.528824 0.317E-03 0.921906 0.227E-02 0.024144 0.565E-04 876.5821
97 -295.528816 0.314E-03 0.922038 0.225E-02 0.024138 0.562E-04 882.1866
98 -295.528842 0.312E-03 0.922219 0.224E-02 0.024143 0.558E-04 885.9489
100 -295.528808 0.307E-03 0.921923 0.220E-02 0.024138 0.549E-04 890.4741
101 -295.528755 0.308E-03 0.921582 0.221E-02 0.024131 0.548E-04 893.9661
103 -295.528732 0.303E-03 0.921432 0.217E-02 0.024127 0.538E-04 903.0315
104 -295.528683 0.304E-03 0.921021 0.219E-02 0.024121 0.536E-04 911.4974
105 -295.528695 0.301E-03 0.921106 0.217E-02 0.024122 0.530E-04 918.0083
107 -295.528734 0.293E-03 0.921452 0.212E-02 0.024125 0.510E-04 922.4032
109 -295.528777 0.292E-03 0.921636 0.209E-02 0.024134 0.510E-04 926.1350
110 -295.528817 0.292E-03 0.921956 0.209E-02 0.024138 0.507E-04 930.7445
111 -295.528904 0.302E-03 0.922504 0.214E-02 0.024153 0.522E-04 936.7678
112 -295.528862 0.302E-03 0.922378 0.213E-02 0.024143 0.527E-04 939.7728
113 -295.528861 0.299E-03 0.922368 0.211E-02 0.024142 0.522E-04 946.1702
114 -295.528899 0.299E-03 0.922507 0.210E-02 0.024151 0.524E-04 953.8821
115 -295.528890 0.297E-03 0.922487 0.208E-02 0.024149 0.520E-04 956.4939
116 -295.528930 0.297E-03 0.922920 0.210E-02 0.024153 0.517E-04 957.6785
117 -295.528933 0.294E-03 0.922931 0.209E-02 0.024153 0.513E-04 959.8606
118 -295.528954 0.294E-03 0.923183 0.209E-02 0.024153 0.511E-04 963.7623
119 -295.528922 0.293E-03 0.922878 0.209E-02 0.024150 0.508E-04 966.0305
120 -295.528943 0.291E-03 0.922953 0.208E-02 0.024155 0.507E-04 973.8718
121 -295.528936 0.289E-03 0.922955 0.206E-02 0.024153 0.503E-04 975.4115
122 -295.528938 0.287E-03 0.922954 0.204E-02 0.024153 0.499E-04 980.3577
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
2.415331329720398E-002
-------
.. >>>>> [ RES MEM : 3.433121 GB ] [ VIRT MEM : 14.870071 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1639.572957 s ] [ CPU TIME: 206273.484078 s ] <<<<< ..
* Number of generators 655360
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.411755 GB ] [ VIRT MEM : 14.847622 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1639.645383 s ] [ CPU TIME: 206282.755821 s ] <<<<< ..
* Number of selectors 655360
* pt2_n_tasks_max 66
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8453643262051697
Summary at N_det = 655360
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -295.38485303
# PT2 -0.14408514 0.00028666
# rPT2 -0.14068708 0.00027990
#
# E+PT2 -295.52893817 0.00028666
# E+rPT2 -295.52554011 0.00027990
# ============ =============================
N_det = 655360
N_states = 1
* State 1
< S^2 > = 4.114885676757572E-003
E = -295.384853033583
Variance = 0.922953628037910 +/- 2.043372565129554E-003
PT norm = 0.155413362672596 +/- 1.604491645109598E-004
PT2 = -0.144085136993793 +/- 2.866602232137363E-004
rPT2 = -0.140687077923830 +/- 2.798997176417365E-004
E+PT2 = -295.528938170577 +/- 2.866602232137363E-004
E+rPT2 = -295.525540111507 +/- 2.798997176417365E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.857674383018
Ven = -1115.45722523655
Vee = 312.313398078372
Vecp = 0.000000000000000E+000
T = 294.901299741578
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1487 -295.57556295
-0.1592 -295.57846503
-0.1865 -295.56894202
-0.2396 -295.56265523
-0.3075 -295.56039000
-0.3800 -295.55854138
-0.4475 -295.55837981
=========== ===================
* Number of unique alpha determinants 121608
* Number of unique beta determinants 121622
* Saved determinants 1310720
.. >>>>> [ RES MEM : 3.706387 GB ] [ VIRT MEM : 15.425510 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1655.456131 s ] [ CPU TIME: 207580.246056 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) 2.474466916173697
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -295.3848530336 0.004115 0.214E-02
1 -295.3947776962 0.004682 0.146E-03
2 -295.3950457399 0.004885 0.191E-04
3 -295.3951133344 0.005166 0.477E-05
4 -295.3951248049 0.005280 0.673E-06
5 -295.3951265973 0.005315 0.101E-06
6 -295.3951268958 0.005333 0.171E-07
7 -295.3951269446 0.005346 0.267E-08
8 -295.3951269520 0.005351 0.372E-09
9 -295.3951269529 0.005352 0.469E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 5.293858 GB ] [ VIRT MEM : 17.468494 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1728.888354 s ] [ CPU TIME: 216905.622150 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.024292 GB ] [ VIRT MEM : 15.749733 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1729.021723 s ] [ CPU TIME: 216922.691529 s ] <<<<< ..
* Energy of state 1 -295.3951269529455
* S^2 of state 1 0.5352032440211707E-02
* Saved determinants 1310720
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 4.008446 GB ] [ VIRT MEM : 15.749733 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1736.035801 s ] [ CPU TIME: 217081.532835 s ] <<<<< ..
* Number of generators 1310718
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.712383 GB ] [ VIRT MEM : 15.412300 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1736.626213 s ] [ CPU TIME: 217151.577429 s ] <<<<< ..
* Number of selectors 1310718
* pt2_n_tasks_max 132
* PT2 Energy denominator -295.3951269529455
.. >>>>> [ RES MEM : 3.914536 GB ] [ VIRT MEM : 15.639366 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1737.018151 s ] [ CPU TIME: 217201.741343 s ] <<<<< ..
* Number of generators 1310718
* Number of comb teeth 100
.. >>>>> [ RES MEM : 3.924103 GB ] [ VIRT MEM : 15.650112 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1737.039548 s ] [ CPU TIME: 217204.479768 s ] <<<<< ..
* Number of selectors 1310718
* pt2_n_tasks_max 132
* Number of tasks 1668754
* Number of fragmented tasks 24357
* Number of threads for PT2 128
* Memory (Gb) 25.16010345466435
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -295.532917 0.137E-02 0.897906 0.619E-02 0.022639 0.358E-03 405.7003
4 -295.530163 0.315E-02 0.878779 0.214E-01 0.022201 0.537E-03 514.3007
5 -295.529782 0.243E-02 0.875918 0.165E-01 0.022151 0.413E-03 617.9315
6 -295.530260 0.202E-02 0.877981 0.134E-01 0.022232 0.344E-03 721.4483
7 -295.530308 0.172E-02 0.880879 0.118E-01 0.022181 0.296E-03 810.2768
8 -295.531393 0.186E-02 0.889583 0.136E-01 0.022306 0.286E-03 917.4748
9 -295.530965 0.170E-02 0.887044 0.123E-01 0.022238 0.262E-03 1012.8786
10 -295.530394 0.163E-02 0.882937 0.118E-01 0.022167 0.245E-03 1048.6731
11 -295.529709 0.163E-02 0.876902 0.123E-01 0.022090 0.235E-03 1098.1621
12 -295.529765 0.148E-02 0.878155 0.113E-01 0.022080 0.214E-03 1191.0133
13 -295.529995 0.138E-02 0.879282 0.104E-01 0.022127 0.202E-03 1252.0481
14 -295.529869 0.127E-02 0.877664 0.973E-02 0.022126 0.181E-03 1337.8360
15 -295.529915 0.118E-02 0.877340 0.905E-02 0.022143 0.170E-03 1403.2510
16 -295.529897 0.111E-02 0.877175 0.846E-02 0.022145 0.158E-03 1410.0326
17 -295.530123 0.106E-02 0.879614 0.832E-02 0.022162 0.150E-03 1445.9293
18 -295.530161 0.100E-02 0.881311 0.794E-02 0.022126 0.145E-03 1518.3655
19 -295.530143 0.948E-03 0.881910 0.753E-02 0.022119 0.137E-03 1611.0147
20 -295.530165 0.899E-03 0.883309 0.728E-02 0.022090 0.133E-03 1698.9340
21 -295.530040 0.864E-03 0.882471 0.697E-02 0.022070 0.128E-03 1713.8026
22 -295.530366 0.887E-03 0.884395 0.692E-02 0.022120 0.132E-03 1764.2637
23 -295.530248 0.852E-03 0.883550 0.665E-02 0.022099 0.127E-03 1801.0154
24 -295.530324 0.819E-03 0.883690 0.637E-02 0.022121 0.124E-03 1846.2769
25 -295.530370 0.787E-03 0.884159 0.612E-02 0.022119 0.119E-03 1889.4470
26 -295.530226 0.770E-03 0.883616 0.591E-02 0.022091 0.118E-03 1907.0583
27 -295.530225 0.740E-03 0.883119 0.570E-02 0.022102 0.114E-03 1991.2061
28 -295.530183 0.714E-03 0.882868 0.550E-02 0.022091 0.110E-03 2072.7395
29 -295.530363 0.713E-03 0.884364 0.539E-02 0.022118 0.114E-03 2154.2141
30 -295.530490 0.701E-03 0.885386 0.531E-02 0.022131 0.111E-03 2231.1265
31 -295.530364 0.689E-03 0.884263 0.526E-02 0.022115 0.108E-03 2258.0902
32 -295.530325 0.668E-03 0.884431 0.509E-02 0.022101 0.106E-03 2335.7308
33 -295.530531 0.696E-03 0.885660 0.524E-02 0.022139 0.109E-03 2370.7750
34 -295.530493 0.676E-03 0.885352 0.509E-02 0.022136 0.106E-03 2451.9255
35 -295.530461 0.657E-03 0.884830 0.497E-02 0.022141 0.103E-03 2485.5356
36 -295.530281 0.663E-03 0.883204 0.510E-02 0.022121 0.102E-03 2524.5885
37 -295.530353 0.649E-03 0.883904 0.501E-02 0.022126 0.989E-04 2549.8145
38 -295.530400 0.627E-03 0.884008 0.483E-02 0.022141 0.961E-04 2584.9742
39 -295.530344 0.614E-03 0.883805 0.471E-02 0.022126 0.947E-04 2612.9601
40 -295.530366 0.598E-03 0.883903 0.459E-02 0.022129 0.923E-04 2651.7845
41 -295.530440 0.588E-03 0.883955 0.448E-02 0.022151 0.927E-04 2726.4688
42 -295.530339 0.583E-03 0.883223 0.443E-02 0.022139 0.913E-04 2796.8038
43 -295.530232 0.579E-03 0.882412 0.440E-02 0.022126 0.901E-04 2871.1346
44 -295.530265 0.569E-03 0.882856 0.435E-02 0.022124 0.876E-04 2885.9355
45 -295.530281 0.557E-03 0.883285 0.427E-02 0.022120 0.856E-04 2922.0535
46 -295.530330 0.547E-03 0.883583 0.419E-02 0.022129 0.842E-04 2935.3752
47 -295.530234 0.540E-03 0.882572 0.414E-02 0.022120 0.829E-04 3007.8894
48 -295.530318 0.535E-03 0.883178 0.410E-02 0.022130 0.818E-04 3039.4938
49 -295.530155 0.549E-03 0.881800 0.424E-02 0.022112 0.823E-04 3065.2901
50 -295.530111 0.540E-03 0.881363 0.418E-02 0.022107 0.807E-04 3117.4388
51 -295.530318 0.568E-03 0.882571 0.427E-02 0.022145 0.877E-04 3159.8213
52 -295.530397 0.562E-03 0.882925 0.424E-02 0.022159 0.859E-04 3188.6423
53 -295.530446 0.554E-03 0.883447 0.419E-02 0.022162 0.843E-04 3200.2116
54 -295.530414 0.544E-03 0.883414 0.411E-02 0.022153 0.832E-04 3248.8268
55 -295.530411 0.534E-03 0.883702 0.405E-02 0.022145 0.821E-04 3281.0559
56 -295.530391 0.525E-03 0.883882 0.398E-02 0.022137 0.811E-04 3293.2843
57 -295.530395 0.516E-03 0.883786 0.391E-02 0.022142 0.798E-04 3301.9936
58 -295.530329 0.506E-03 0.883533 0.384E-02 0.022127 0.783E-04 3349.5352
59 -295.530299 0.499E-03 0.883253 0.379E-02 0.022125 0.770E-04 3353.2981
60 -295.530376 0.496E-03 0.883913 0.378E-02 0.022133 0.761E-04 3380.0594
61 -295.530328 0.490E-03 0.883508 0.374E-02 0.022127 0.751E-04 3408.0890
62 -295.530305 0.483E-03 0.883645 0.368E-02 0.022117 0.744E-04 3433.2739
63 -295.530401 0.485E-03 0.884372 0.370E-02 0.022132 0.747E-04 3486.0014
64 -295.530351 0.480E-03 0.883857 0.368E-02 0.022128 0.736E-04 3494.7625
65 -295.530314 0.474E-03 0.883689 0.362E-02 0.022119 0.730E-04 3507.5468
66 -295.530321 0.455E-03 0.883630 0.345E-02 0.022121 0.712E-04 3513.2021
67 -295.530294 0.449E-03 0.883619 0.340E-02 0.022115 0.705E-04 3528.1029
68 -295.530268 0.443E-03 0.883491 0.335E-02 0.022111 0.696E-04 3545.3277
69 -295.530325 0.440E-03 0.883988 0.334E-02 0.022116 0.688E-04 3580.2407
70 -295.530401 0.441E-03 0.884475 0.333E-02 0.022129 0.690E-04 3590.6348
71 -295.530340 0.439E-03 0.883764 0.336E-02 0.022126 0.681E-04 3638.3292
72 -295.530325 0.433E-03 0.884018 0.332E-02 0.022117 0.676E-04 3642.7202
73 -295.530348 0.428E-03 0.884336 0.329E-02 0.022119 0.667E-04 3657.6649
74 -295.530453 0.420E-03 0.884737 0.323E-02 0.022143 0.656E-04 3717.6177
75 -295.530534 0.422E-03 0.885169 0.321E-02 0.022158 0.663E-04 3728.3161
76 -295.530528 0.416E-03 0.885091 0.317E-02 0.022156 0.654E-04 3742.8090
77 -295.530560 0.412E-03 0.885470 0.315E-02 0.022157 0.646E-04 3787.5668
78 -295.530572 0.407E-03 0.885708 0.312E-02 0.022155 0.638E-04 3813.0589
79 -295.530612 0.404E-03 0.886013 0.310E-02 0.022159 0.631E-04 3821.1722
80 -295.530580 0.400E-03 0.885876 0.306E-02 0.022154 0.625E-04 3866.2956
81 -295.530631 0.398E-03 0.886571 0.310E-02 0.022155 0.618E-04 3886.6351
82 -295.530693 0.398E-03 0.887043 0.310E-02 0.022164 0.617E-04 3928.4409
83 -295.530660 0.397E-03 0.886752 0.307E-02 0.022162 0.617E-04 3937.6000
84 -295.530641 0.392E-03 0.886461 0.305E-02 0.022164 0.610E-04 3962.9247
85 -295.530622 0.388E-03 0.886301 0.301E-02 0.022161 0.603E-04 3979.6209
86 -295.530644 0.384E-03 0.886742 0.301E-02 0.022159 0.596E-04 4004.4944
87 -295.530648 0.380E-03 0.886828 0.298E-02 0.022158 0.589E-04 4037.5099
88 -295.530672 0.376E-03 0.887091 0.296E-02 0.022161 0.583E-04 4043.2192
89 -295.530635 0.374E-03 0.886913 0.293E-02 0.022153 0.581E-04 4061.1060
90 -295.530579 0.374E-03 0.886515 0.292E-02 0.022146 0.579E-04 4072.2872
91 -295.530513 0.376E-03 0.886060 0.293E-02 0.022137 0.580E-04 4123.4987
92 -295.530564 0.375E-03 0.886287 0.290E-02 0.022147 0.583E-04 4149.3422
93 -295.530601 0.369E-03 0.886642 0.287E-02 0.022147 0.571E-04 4171.0293
94 -295.530597 0.365E-03 0.886770 0.284E-02 0.022144 0.566E-04 4180.6606
95 -295.530566 0.362E-03 0.886669 0.281E-02 0.022138 0.564E-04 4194.2396
96 -295.530550 0.359E-03 0.886685 0.278E-02 0.022133 0.560E-04 4218.0234
97 -295.530523 0.356E-03 0.886532 0.276E-02 0.022129 0.555E-04 4247.1709
98 -295.530499 0.354E-03 0.886328 0.274E-02 0.022127 0.550E-04 4260.0069
99 -295.530537 0.349E-03 0.886440 0.271E-02 0.022136 0.544E-04 4265.9791
100 -295.530519 0.346E-03 0.886334 0.268E-02 0.022133 0.539E-04 4282.2635
101 -295.530510 0.343E-03 0.886328 0.266E-02 0.022130 0.535E-04 4295.0740
102 -295.530533 0.340E-03 0.886340 0.263E-02 0.022137 0.535E-04 4299.3327
103 -295.530513 0.337E-03 0.886120 0.261E-02 0.022135 0.530E-04 4337.5943
104 -295.530519 0.334E-03 0.886168 0.259E-02 0.022135 0.525E-04 4384.2794
105 -295.530543 0.332E-03 0.886326 0.257E-02 0.022139 0.521E-04 4413.2380
106 -295.530600 0.334E-03 0.886731 0.258E-02 0.022147 0.523E-04 4417.2176
107 -295.530607 0.331E-03 0.886564 0.256E-02 0.022153 0.521E-04 4432.3018
108 -295.530711 0.344E-03 0.887249 0.262E-02 0.022170 0.544E-04 4436.1875
109 -295.530669 0.343E-03 0.886904 0.262E-02 0.022164 0.543E-04 4450.3035
110 -295.530689 0.341E-03 0.886962 0.260E-02 0.022169 0.541E-04 4470.5105
111 -295.530741 0.334E-03 0.887293 0.257E-02 0.022178 0.529E-04 4491.5476
112 -295.530728 0.332E-03 0.887047 0.256E-02 0.022179 0.524E-04 4506.2994
113 -295.530721 0.329E-03 0.887023 0.254E-02 0.022176 0.520E-04 4534.2211
114 -295.530738 0.326E-03 0.887041 0.252E-02 0.022180 0.517E-04 4566.0598
115 -295.530696 0.326E-03 0.886702 0.252E-02 0.022174 0.516E-04 4585.7741
116 -295.530704 0.323E-03 0.886824 0.250E-02 0.022174 0.512E-04 4591.4113
117 -295.530737 0.322E-03 0.887081 0.249E-02 0.022178 0.509E-04 4600.0825
118 -295.530775 0.322E-03 0.887287 0.248E-02 0.022185 0.510E-04 4617.1760
119 -295.530785 0.319E-03 0.887260 0.246E-02 0.022189 0.507E-04 4629.6507
120 -295.530815 0.318E-03 0.887540 0.245E-02 0.022193 0.505E-04 4666.4427
121 -295.530790 0.316E-03 0.887366 0.244E-02 0.022188 0.503E-04 4673.2014
122 -295.530797 0.314E-03 0.887468 0.242E-02 0.022188 0.498E-04 4698.2091
123 -295.530796 0.315E-03 0.887417 0.241E-02 0.022188 0.498E-04 4735.8845
124 -295.530815 0.313E-03 0.887590 0.240E-02 0.022190 0.494E-04 4774.9598
125 -295.530821 0.310E-03 0.887621 0.238E-02 0.022191 0.491E-04 4800.6108
126 -295.530864 0.311E-03 0.887900 0.238E-02 0.022198 0.493E-04 4831.7054
127 -295.530923 0.314E-03 0.888281 0.239E-02 0.022208 0.499E-04 4840.6020
128 -295.530938 0.312E-03 0.888421 0.237E-02 0.022209 0.495E-04 4868.4812
129 -295.530945 0.309E-03 0.888428 0.235E-02 0.022211 0.491E-04 4881.9013
131 -295.530957 0.306E-03 0.888620 0.233E-02 0.022210 0.486E-04 4907.9685
132 -295.530934 0.305E-03 0.888362 0.231E-02 0.022210 0.489E-04 4919.1760
133 -295.530895 0.305E-03 0.887956 0.233E-02 0.022206 0.486E-04 4927.1605
134 -295.530924 0.304E-03 0.888144 0.232E-02 0.022211 0.485E-04 4948.7389
135 -295.530962 0.304E-03 0.888313 0.231E-02 0.022220 0.489E-04 4963.7030
136 -295.530968 0.302E-03 0.888409 0.229E-02 0.022219 0.486E-04 4981.8057
137 -295.530954 0.300E-03 0.888295 0.228E-02 0.022218 0.482E-04 5013.3388
138 -295.530964 0.298E-03 0.888197 0.226E-02 0.022224 0.482E-04 5035.3098
139 -295.531028 0.303E-03 0.888550 0.228E-02 0.022235 0.492E-04 5048.8518
140 -295.531035 0.301E-03 0.888699 0.226E-02 0.022234 0.489E-04 5051.1371
141 -295.531024 0.299E-03 0.888598 0.225E-02 0.022232 0.486E-04 5070.5411
142 -295.531076 0.296E-03 0.888757 0.221E-02 0.022245 0.487E-04 5086.7679
143 -295.531056 0.295E-03 0.888676 0.219E-02 0.022241 0.486E-04 5113.9938
144 -295.531043 0.293E-03 0.888600 0.218E-02 0.022239 0.483E-04 5127.7797
145 -295.531030 0.291E-03 0.888528 0.217E-02 0.022237 0.480E-04 5139.2245
146 -295.531044 0.290E-03 0.888591 0.215E-02 0.022240 0.478E-04 5154.7040
147 -295.531020 0.289E-03 0.888339 0.215E-02 0.022238 0.475E-04 5177.5342
148 -295.530983 0.289E-03 0.888052 0.216E-02 0.022234 0.474E-04 5190.7175
149 -295.530999 0.287E-03 0.888127 0.214E-02 0.022237 0.472E-04 5212.9594
150 -295.530961 0.288E-03 0.887810 0.215E-02 0.022232 0.472E-04 5220.1709
151 -295.530982 0.287E-03 0.887941 0.214E-02 0.022236 0.471E-04 5235.5508
152 -295.531001 0.286E-03 0.888072 0.213E-02 0.022239 0.468E-04 5263.9669
153 -295.531033 0.286E-03 0.888379 0.214E-02 0.022242 0.466E-04 5287.3982
154 -295.531007 0.279E-03 0.888244 0.211E-02 0.022236 0.454E-04 5313.1239
155 -295.531018 0.278E-03 0.888266 0.209E-02 0.022240 0.452E-04 5338.9999
156 -295.531045 0.277E-03 0.888497 0.209E-02 0.022242 0.451E-04 5356.0458
157 -295.531076 0.277E-03 0.888685 0.209E-02 0.022248 0.451E-04 5373.9464
158 -295.531029 0.279E-03 0.888249 0.212E-02 0.022243 0.451E-04 5386.9351
159 -295.531052 0.279E-03 0.888334 0.211E-02 0.022248 0.451E-04 5407.6272
160 -295.531089 0.279E-03 0.888576 0.211E-02 0.022254 0.452E-04 5422.8496
161 -295.531083 0.278E-03 0.888487 0.210E-02 0.022254 0.449E-04 5432.0405
162 -295.531064 0.277E-03 0.888315 0.209E-02 0.022252 0.447E-04 5444.9777
163 -295.531059 0.275E-03 0.888308 0.208E-02 0.022250 0.444E-04 5469.6727
164 -295.531054 0.273E-03 0.888330 0.207E-02 0.022247 0.442E-04 5474.2819
165 -295.531075 0.270E-03 0.888549 0.204E-02 0.022250 0.439E-04 5494.2682
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
2.225036440860539E-002
-------
.. >>>>> [ RES MEM : 3.926929 GB ] [ VIRT MEM : 15.460751 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7241.187191 s ] [ CPU TIME: 919322.763068 s ] <<<<< ..
* Number of generators 1310718
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.926929 GB ] [ VIRT MEM : 15.460751 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7241.213581 s ] [ CPU TIME: 919326.140872 s ] <<<<< ..
* Number of selectors 1310718
* pt2_n_tasks_max 132
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8542378827857254
Summary at N_det = 1310720
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -295.39512695
# PT2 -0.13594854 0.00027001
# rPT2 -0.13298947 0.00026413
#
# E+PT2 -295.53107549 0.00027001
# E+rPT2 -295.52811642 0.00026413
# ============ =============================
N_det = 1310720
N_states = 1
* State 1
< S^2 > = 5.352032440211707E-003
E = -295.395126952945
Variance = 0.888548674614839 +/- 2.042132509565419E-003
PT norm = 0.149165560397182 +/- 1.469877202735954E-004
PT2 = -0.135948535419160 +/- 2.700077756447926E-004
rPT2 = -0.132989471221964 +/- 2.641307697659742E-004
E+PT2 = -295.531075488365 +/- 2.700077756447926E-004
E+rPT2 = -295.528116424167 +/- 2.641307697659742E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.857674383018
Ven = -1115.49304140534
Vee = 312.306632102098
Vecp = 0.000000000000000E+000
T = 294.933607967278
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1407 -295.57262668
-0.1487 -295.57408290
-0.1592 -295.57657834
-0.1865 -295.57014196
-0.2396 -295.56400724
-0.3075 -295.56147375
-0.3800 -295.55954399
=========== ===================
* Number of unique alpha determinants 201457
* Number of unique beta determinants 201353
* Saved determinants 2621440
.. >>>>> [ RES MEM : 3.334511 GB ] [ VIRT MEM : 15.353752 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7277.176195 s ] [ CPU TIME: 922322.575862 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) 4.729453064501286
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -295.3951269529 0.005352 0.211E-02
1 -295.4052740317 0.005843 0.132E-03
2 -295.4054790644 0.006030 0.129E-04
3 -295.4055230054 0.006248 0.281E-05
4 -295.4055304294 0.006334 0.494E-06
5 -295.4055317117 0.006361 0.101E-06
6 -295.4055319815 0.006379 0.198E-07
7 -295.4055320411 0.006394 0.381E-08
8 -295.4055320529 0.006400 0.714E-09
9 -295.4055320549 0.006402 0.104E-09
10 -295.4055320552 0.006402 0.158E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 6.078629 GB ] [ VIRT MEM : 18.900162 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7489.496763 s ] [ CPU TIME: 948974.178971 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.344208 GB ] [ VIRT MEM : 15.376709 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7489.774184 s ] [ CPU TIME: 948992.450033 s ] <<<<< ..
* Energy of state 1 -295.4055320552155
* S^2 of state 1 0.6402191546653586E-02
* Saved determinants 2621440
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 3.114582 GB ] [ VIRT MEM : 15.140339 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7505.472526 s ] [ CPU TIME: 949215.551913 s ] <<<<< ..
* Number of generators 2621439
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.227715 GB ] [ VIRT MEM : 15.247772 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7506.353596 s ] [ CPU TIME: 949306.970050 s ] <<<<< ..
* Number of selectors 2621439
* pt2_n_tasks_max 263
* PT2 Energy denominator -295.4055320552155
.. >>>>> [ RES MEM : 3.638798 GB ] [ VIRT MEM : 15.702702 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7507.264911 s ] [ CPU TIME: 949420.128168 s ] <<<<< ..
* Number of generators 2621439
* Number of comb teeth 100
.. >>>>> [ RES MEM : 3.658104 GB ] [ VIRT MEM : 15.724190 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7507.301829 s ] [ CPU TIME: 949424.853359 s ] <<<<< ..
* Number of selectors 2621439
* pt2_n_tasks_max 263
* Number of tasks 3222849
* Number of fragmented tasks 25274
* Number of threads for PT2 128
* Memory (Gb) 45.13610143039376
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -295.528637 0.255E-02 0.820493 0.182E-01 0.019690 0.390E-03 1191.2643
4 -295.529761 0.210E-02 0.824806 0.131E-01 0.019948 0.385E-03 1510.9335
5 -295.531375 0.232E-02 0.837730 0.168E-01 0.020145 0.357E-03 1806.8097
6 -295.531992 0.198E-02 0.843564 0.149E-01 0.020210 0.295E-03 2120.3224
7 -295.531767 0.167E-02 0.839929 0.130E-01 0.020208 0.247E-03 2396.3093
8 -295.531888 0.144E-02 0.837974 0.113E-01 0.020301 0.236E-03 2708.1144
9 -295.531366 0.135E-02 0.834998 0.102E-01 0.020213 0.221E-03 3015.4689
10 -295.531413 0.121E-02 0.835115 0.912E-02 0.020226 0.197E-03 3081.1252
11 -295.531639 0.111E-02 0.838211 0.881E-02 0.020225 0.178E-03 3235.6196
12 -295.532397 0.128E-02 0.842852 0.933E-02 0.020361 0.214E-03 3500.5899
13 -295.532248 0.118E-02 0.841833 0.867E-02 0.020339 0.198E-03 3670.5398
14 -295.531917 0.114E-02 0.840290 0.817E-02 0.020275 0.194E-03 3916.1857
15 -295.531653 0.110E-02 0.838642 0.778E-02 0.020225 0.187E-03 4149.7738
16 -295.531799 0.104E-02 0.839966 0.739E-02 0.020240 0.176E-03 4164.1031
17 -295.531793 0.975E-03 0.840235 0.698E-02 0.020239 0.165E-03 4252.9327
18 -295.532004 0.943E-03 0.840827 0.660E-02 0.020296 0.166E-03 4495.3420
19 -295.532059 0.893E-03 0.842447 0.645E-02 0.020279 0.158E-03 4763.3113
20 -295.532415 0.913E-03 0.843995 0.627E-02 0.020355 0.168E-03 5046.4585
21 -295.532065 0.937E-03 0.841236 0.659E-02 0.020307 0.166E-03 5084.7855
22 -295.532561 0.102E-02 0.845462 0.760E-02 0.020361 0.168E-03 5229.8228
23 -295.532840 0.102E-02 0.847387 0.751E-02 0.020403 0.166E-03 5318.0216
24 -295.532809 0.975E-03 0.847223 0.719E-02 0.020395 0.159E-03 5460.4572
25 -295.532890 0.938E-03 0.847775 0.691E-02 0.020406 0.152E-03 5556.2150
26 -295.532694 0.927E-03 0.846485 0.683E-02 0.020372 0.149E-03 5605.2634
27 -295.532783 0.897E-03 0.847469 0.664E-02 0.020377 0.144E-03 5855.7981
28 -295.532497 0.910E-03 0.844977 0.688E-02 0.020343 0.143E-03 6122.1132
29 -295.532561 0.881E-03 0.845330 0.664E-02 0.020351 0.138E-03 6370.2950
30 -295.532914 0.922E-03 0.847802 0.688E-02 0.020404 0.143E-03 6608.2968
31 -295.532932 0.892E-03 0.847551 0.666E-02 0.020416 0.139E-03 6678.1084
32 -295.533218 0.914E-03 0.849050 0.667E-02 0.020474 0.146E-03 6919.0712
33 -295.533147 0.889E-03 0.848890 0.646E-02 0.020455 0.142E-03 7049.3081
34 -295.533205 0.864E-03 0.849053 0.627E-02 0.020468 0.139E-03 7299.8284
35 -295.533274 0.842E-03 0.849466 0.610E-02 0.020479 0.135E-03 7395.1999
36 -295.533240 0.819E-03 0.849406 0.593E-02 0.020469 0.132E-03 7495.9336
37 -295.533187 0.793E-03 0.849288 0.574E-02 0.020455 0.127E-03 7589.1991
38 -295.533070 0.780E-03 0.848120 0.571E-02 0.020445 0.125E-03 7627.4725
39 -295.533132 0.763E-03 0.848174 0.556E-02 0.020461 0.122E-03 7678.5897
40 -295.533300 0.762E-03 0.849439 0.557E-02 0.020483 0.121E-03 7733.0318
41 -295.533312 0.743E-03 0.850067 0.547E-02 0.020472 0.119E-03 7936.3818
42 -295.533259 0.725E-03 0.849370 0.538E-02 0.020472 0.115E-03 8162.2373
43 -295.533348 0.714E-03 0.850054 0.530E-02 0.020483 0.113E-03 8393.9285
44 -295.533475 0.709E-03 0.850887 0.524E-02 0.020505 0.112E-03 8433.4642
45 -295.533545 0.696E-03 0.851521 0.516E-02 0.020511 0.110E-03 8526.3421
46 -295.533595 0.672E-03 0.851617 0.499E-02 0.020523 0.107E-03 8565.4823
47 -295.533601 0.658E-03 0.851933 0.489E-02 0.020515 0.105E-03 8778.8054
48 -295.533733 0.657E-03 0.853123 0.493E-02 0.020527 0.103E-03 8843.3987
49 -295.533843 0.653E-03 0.853879 0.487E-02 0.020545 0.103E-03 8913.0946
50 -295.533902 0.643E-03 0.854245 0.479E-02 0.020554 0.102E-03 9065.5739
51 -295.533960 0.633E-03 0.854356 0.469E-02 0.020570 0.101E-03 9161.8938
52 -295.533898 0.624E-03 0.853753 0.464E-02 0.020565 0.992E-04 9269.9950
53 -295.533929 0.611E-03 0.853636 0.450E-02 0.020576 0.984E-04 9309.2599
54 -295.533821 0.610E-03 0.852638 0.453E-02 0.020565 0.972E-04 9397.5211
55 -295.533846 0.599E-03 0.852704 0.445E-02 0.020570 0.956E-04 9484.8811
56 -295.533935 0.595E-03 0.853034 0.438E-02 0.020590 0.959E-04 9519.7242
57 -295.533902 0.585E-03 0.852818 0.431E-02 0.020584 0.944E-04 9550.4802
58 -295.533977 0.580E-03 0.853511 0.429E-02 0.020591 0.930E-04 9689.0233
59 -295.533929 0.572E-03 0.853591 0.422E-02 0.020574 0.929E-04 9712.5855
60 -295.533858 0.571E-03 0.853100 0.418E-02 0.020562 0.927E-04 9751.0809
61 -295.533845 0.562E-03 0.852643 0.414E-02 0.020570 0.915E-04 9825.3586
62 -295.533831 0.553E-03 0.852862 0.408E-02 0.020561 0.904E-04 9880.7287
63 -295.533920 0.551E-03 0.853588 0.408E-02 0.020571 0.895E-04 10018.4244
64 -295.533902 0.543E-03 0.853742 0.402E-02 0.020563 0.885E-04 10041.2354
65 -295.533914 0.534E-03 0.853607 0.396E-02 0.020569 0.873E-04 10083.3482
66 -295.533981 0.530E-03 0.854126 0.393E-02 0.020578 0.864E-04 10095.2344
67 -295.534027 0.524E-03 0.854389 0.388E-02 0.020587 0.856E-04 10180.1876
68 -295.534006 0.517E-03 0.854108 0.383E-02 0.020586 0.843E-04 10236.8767
69 -295.533984 0.510E-03 0.853920 0.378E-02 0.020583 0.831E-04 10314.1443
70 -295.533941 0.500E-03 0.853679 0.370E-02 0.020574 0.821E-04 10348.2544
71 -295.533917 0.494E-03 0.853812 0.365E-02 0.020565 0.814E-04 10479.5502
72 -295.533993 0.493E-03 0.854580 0.368E-02 0.020571 0.804E-04 10500.8471
73 -295.533886 0.498E-03 0.853665 0.374E-02 0.020559 0.802E-04 10549.2555
74 -295.533899 0.491E-03 0.853923 0.370E-02 0.020557 0.791E-04 10718.8008
75 -295.533915 0.485E-03 0.854105 0.366E-02 0.020557 0.781E-04 10757.3242
76 -295.533933 0.479E-03 0.854348 0.362E-02 0.020557 0.770E-04 10796.8427
77 -295.534060 0.489E-03 0.855321 0.370E-02 0.020574 0.778E-04 10900.4772
78 -295.534070 0.487E-03 0.855443 0.367E-02 0.020575 0.773E-04 10991.0677
79 -295.534188 0.495E-03 0.856405 0.375E-02 0.020590 0.778E-04 11015.7178
80 -295.534218 0.490E-03 0.856664 0.371E-02 0.020594 0.770E-04 11178.4726
81 -295.534238 0.484E-03 0.856644 0.367E-02 0.020600 0.763E-04 11218.1407
82 -295.534319 0.485E-03 0.857147 0.366E-02 0.020615 0.768E-04 11302.0661
83 -295.534220 0.490E-03 0.856497 0.367E-02 0.020600 0.773E-04 11330.4396
84 -295.534210 0.484E-03 0.856533 0.363E-02 0.020597 0.765E-04 11412.7037
85 -295.534092 0.492E-03 0.855768 0.366E-02 0.020578 0.780E-04 11456.1703
86 -295.534120 0.487E-03 0.856150 0.364E-02 0.020578 0.771E-04 11571.2372
87 -295.534144 0.482E-03 0.856295 0.360E-02 0.020582 0.763E-04 11671.6769
88 -295.534211 0.483E-03 0.856661 0.358E-02 0.020595 0.766E-04 11688.4747
89 -295.534222 0.478E-03 0.856794 0.354E-02 0.020596 0.757E-04 11738.1173
90 -295.534211 0.472E-03 0.856870 0.350E-02 0.020592 0.750E-04 11761.7593
91 -295.534232 0.468E-03 0.857124 0.347E-02 0.020592 0.742E-04 11912.7168
92 -295.534237 0.462E-03 0.857223 0.343E-02 0.020591 0.734E-04 11963.0368
93 -295.534282 0.460E-03 0.857482 0.341E-02 0.020598 0.729E-04 12014.5113
94 -295.534309 0.456E-03 0.857593 0.337E-02 0.020605 0.724E-04 12039.5440
95 -295.534276 0.452E-03 0.857332 0.335E-02 0.020599 0.719E-04 12078.2934
96 -295.534267 0.447E-03 0.857275 0.331E-02 0.020598 0.711E-04 12172.7568
97 -295.534279 0.449E-03 0.857183 0.336E-02 0.020604 0.702E-04 12289.1531
98 -295.534213 0.449E-03 0.856816 0.335E-02 0.020592 0.704E-04 12323.3373
99 -295.534221 0.444E-03 0.856927 0.331E-02 0.020591 0.697E-04 12335.3844
100 -295.534304 0.448E-03 0.857591 0.335E-02 0.020603 0.700E-04 12385.1930
101 -295.534284 0.444E-03 0.857242 0.333E-02 0.020605 0.694E-04 12423.3927
102 -295.534288 0.440E-03 0.857416 0.330E-02 0.020602 0.687E-04 12434.8757
103 -295.534393 0.448E-03 0.857996 0.332E-02 0.020622 0.710E-04 12520.8821
104 -295.534326 0.448E-03 0.857491 0.333E-02 0.020613 0.709E-04 12636.1910
105 -295.534258 0.449E-03 0.857103 0.332E-02 0.020601 0.714E-04 12713.0938
106 -295.534290 0.446E-03 0.857311 0.330E-02 0.020606 0.710E-04 12735.8693
107 -295.534247 0.444E-03 0.857060 0.327E-02 0.020598 0.707E-04 12772.8456
108 -295.534241 0.440E-03 0.856962 0.324E-02 0.020598 0.701E-04 12786.5991
109 -295.534240 0.433E-03 0.857074 0.319E-02 0.020594 0.689E-04 12837.8743
110 -295.534303 0.434E-03 0.857443 0.318E-02 0.020606 0.693E-04 12876.0482
111 -295.534299 0.430E-03 0.857471 0.315E-02 0.020604 0.686E-04 12941.3441
112 -295.534290 0.426E-03 0.857551 0.312E-02 0.020601 0.681E-04 12976.7054
113 -295.534304 0.422E-03 0.857566 0.309E-02 0.020605 0.676E-04 13050.2902
114 -295.534270 0.420E-03 0.857229 0.309E-02 0.020602 0.671E-04 13126.1308
115 -295.534275 0.416E-03 0.857288 0.306E-02 0.020602 0.665E-04 13170.9091
116 -295.534264 0.413E-03 0.857284 0.303E-02 0.020598 0.660E-04 13187.1367
117 -295.534231 0.411E-03 0.857128 0.301E-02 0.020593 0.657E-04 13212.3651
118 -295.534193 0.409E-03 0.856803 0.300E-02 0.020588 0.653E-04 13258.4795
119 -295.534187 0.405E-03 0.856866 0.298E-02 0.020586 0.648E-04 13290.2769
120 -295.534203 0.398E-03 0.856605 0.290E-02 0.020598 0.641E-04 13391.9937
121 -295.534282 0.403E-03 0.857185 0.293E-02 0.020608 0.645E-04 13413.6534
122 -295.534242 0.402E-03 0.856875 0.293E-02 0.020603 0.642E-04 13474.3033
123 -295.534217 0.399E-03 0.856698 0.291E-02 0.020599 0.638E-04 13574.9676
124 -295.534270 0.399E-03 0.857103 0.291E-02 0.020607 0.637E-04 13690.3101
125 -295.534318 0.399E-03 0.857402 0.290E-02 0.020614 0.637E-04 13766.2719
126 -295.534365 0.399E-03 0.857770 0.291E-02 0.020621 0.636E-04 13870.4645
127 -295.534429 0.401E-03 0.858103 0.290E-02 0.020633 0.642E-04 13900.0496
128 -295.534470 0.400E-03 0.858370 0.289E-02 0.020640 0.641E-04 13978.5719
129 -295.534463 0.397E-03 0.858321 0.287E-02 0.020640 0.636E-04 14017.6000
130 -295.534444 0.396E-03 0.858174 0.285E-02 0.020638 0.637E-04 14024.7398
131 -295.534450 0.393E-03 0.858203 0.283E-02 0.020639 0.632E-04 14103.7476
132 -295.534447 0.390E-03 0.858229 0.281E-02 0.020638 0.627E-04 14123.8420
133 -295.534471 0.388E-03 0.858381 0.279E-02 0.020642 0.623E-04 14146.2753
134 -295.534450 0.385E-03 0.858262 0.277E-02 0.020637 0.620E-04 14208.4174
135 -295.534439 0.383E-03 0.858140 0.276E-02 0.020636 0.616E-04 14250.7999
136 -295.534389 0.383E-03 0.857812 0.275E-02 0.020628 0.616E-04 14295.8562
137 -295.534421 0.382E-03 0.857953 0.274E-02 0.020635 0.616E-04 14370.7299
138 -295.534380 0.381E-03 0.857751 0.273E-02 0.020627 0.617E-04 14436.4037
139 -295.534397 0.379E-03 0.857767 0.271E-02 0.020631 0.614E-04 14471.5039
140 -295.534385 0.369E-03 0.857367 0.264E-02 0.020637 0.605E-04 14487.8496
141 -295.534370 0.367E-03 0.857288 0.262E-02 0.020634 0.602E-04 14528.9055
142 -295.534374 0.364E-03 0.857338 0.260E-02 0.020635 0.598E-04 14582.1810
143 -295.534358 0.362E-03 0.857239 0.259E-02 0.020632 0.594E-04 14660.5133
144 -295.534356 0.360E-03 0.857381 0.257E-02 0.020628 0.591E-04 14701.1136
145 -295.534299 0.361E-03 0.856989 0.259E-02 0.020620 0.593E-04 14735.8467
146 -295.534263 0.361E-03 0.856750 0.258E-02 0.020614 0.592E-04 14777.5184
147 -295.534219 0.361E-03 0.856440 0.258E-02 0.020607 0.592E-04 14846.8829
148 -295.534216 0.359E-03 0.856420 0.256E-02 0.020606 0.588E-04 14884.2392
149 -295.534233 0.357E-03 0.856495 0.255E-02 0.020610 0.586E-04 14944.9654
150 -295.534273 0.353E-03 0.856885 0.252E-02 0.020611 0.579E-04 14971.7866
151 -295.534264 0.351E-03 0.856807 0.251E-02 0.020611 0.575E-04 15021.1239
152 -295.534261 0.348E-03 0.856864 0.249E-02 0.020609 0.572E-04 15101.2521
153 -295.534255 0.346E-03 0.856870 0.248E-02 0.020607 0.568E-04 15163.6419
154 -295.534247 0.344E-03 0.856824 0.246E-02 0.020605 0.565E-04 15231.0965
155 -295.534237 0.342E-03 0.856842 0.245E-02 0.020602 0.562E-04 15309.7419
156 -295.534196 0.342E-03 0.856598 0.244E-02 0.020595 0.564E-04 15346.0332
157 -295.534202 0.340E-03 0.856588 0.243E-02 0.020597 0.560E-04 15397.4897
158 -295.534183 0.338E-03 0.856388 0.242E-02 0.020596 0.557E-04 15431.1410
159 -295.534188 0.336E-03 0.856536 0.241E-02 0.020595 0.553E-04 15483.8519
160 -295.534108 0.336E-03 0.855911 0.241E-02 0.020585 0.550E-04 15526.3418
161 -295.534090 0.334E-03 0.855816 0.240E-02 0.020582 0.547E-04 15547.6989
162 -295.534159 0.339E-03 0.856290 0.243E-02 0.020593 0.555E-04 15588.0402
163 -295.534122 0.339E-03 0.856050 0.243E-02 0.020586 0.555E-04 15641.9920
164 -295.534113 0.337E-03 0.855888 0.242E-02 0.020587 0.551E-04 15657.9113
165 -295.534108 0.335E-03 0.855839 0.240E-02 0.020587 0.548E-04 15710.5439
166 -295.534096 0.333E-03 0.855780 0.239E-02 0.020585 0.545E-04 15727.4347
167 -295.534122 0.332E-03 0.856017 0.239E-02 0.020588 0.543E-04 15767.4179
168 -295.534129 0.330E-03 0.856064 0.237E-02 0.020589 0.540E-04 15815.0798
169 -295.534085 0.331E-03 0.855774 0.238E-02 0.020582 0.541E-04 15862.0574
170 -295.534071 0.329E-03 0.855655 0.237E-02 0.020581 0.538E-04 15919.2568
171 -295.534132 0.326E-03 0.856110 0.234E-02 0.020589 0.532E-04 15971.4315
172 -295.534143 0.324E-03 0.856155 0.233E-02 0.020592 0.530E-04 16015.9463
173 -295.534228 0.333E-03 0.856649 0.237E-02 0.020607 0.547E-04 16033.1450
174 -295.534208 0.332E-03 0.856421 0.237E-02 0.020606 0.544E-04 16069.7149
175 -295.534203 0.330E-03 0.856394 0.235E-02 0.020605 0.541E-04 16114.7367
176 -295.534185 0.329E-03 0.856314 0.234E-02 0.020601 0.539E-04 16143.1526
177 -295.534188 0.327E-03 0.856246 0.233E-02 0.020604 0.537E-04 16172.7449
178 -295.534159 0.326E-03 0.855980 0.233E-02 0.020601 0.534E-04 16179.0973
179 -295.534159 0.324E-03 0.856066 0.232E-02 0.020599 0.532E-04 16192.9351
180 -295.534227 0.330E-03 0.856487 0.234E-02 0.020611 0.541E-04 16209.3111
181 -295.534235 0.328E-03 0.856580 0.233E-02 0.020612 0.538E-04 16251.6164
182 -295.534240 0.326E-03 0.856634 0.232E-02 0.020612 0.535E-04 16288.4690
183 -295.534225 0.325E-03 0.856571 0.231E-02 0.020609 0.533E-04 16290.1857
184 -295.534231 0.324E-03 0.856651 0.230E-02 0.020609 0.532E-04 16301.1221
185 -295.534232 0.322E-03 0.856586 0.229E-02 0.020611 0.530E-04 16314.3914
186 -295.534253 0.321E-03 0.856880 0.229E-02 0.020611 0.527E-04 16347.1238
187 -295.534244 0.320E-03 0.856820 0.228E-02 0.020610 0.524E-04 16358.8579
188 -295.534235 0.318E-03 0.856760 0.227E-02 0.020608 0.522E-04 16395.8237
189 -295.534210 0.317E-03 0.856595 0.226E-02 0.020604 0.520E-04 16428.9179
190 -295.534181 0.317E-03 0.856380 0.226E-02 0.020600 0.519E-04 16470.2494
191 -295.534189 0.316E-03 0.856483 0.225E-02 0.020601 0.517E-04 16503.1420
192 -295.534151 0.316E-03 0.856250 0.225E-02 0.020594 0.518E-04 16530.0150
193 -295.534138 0.315E-03 0.856184 0.224E-02 0.020592 0.516E-04 16562.4295
194 -295.534093 0.314E-03 0.855907 0.223E-02 0.020585 0.512E-04 16611.6977
195 -295.534096 0.312E-03 0.855960 0.222E-02 0.020585 0.509E-04 16629.2151
196 -295.534098 0.311E-03 0.856005 0.221E-02 0.020584 0.506E-04 16642.6151
197 -295.534117 0.310E-03 0.856189 0.221E-02 0.020586 0.504E-04 16679.4951
198 -295.534085 0.310E-03 0.855905 0.221E-02 0.020582 0.503E-04 16712.6319
199 -295.534080 0.308E-03 0.855875 0.220E-02 0.020581 0.501E-04 16724.3387
201 -295.534075 0.305E-03 0.855895 0.218E-02 0.020580 0.496E-04 16760.7708
202 -295.534047 0.305E-03 0.855757 0.218E-02 0.020574 0.497E-04 16767.0732
203 -295.534040 0.304E-03 0.855757 0.216E-02 0.020572 0.495E-04 16806.5622
204 -295.534028 0.303E-03 0.855636 0.216E-02 0.020571 0.492E-04 16814.7332
205 -295.534026 0.301E-03 0.855698 0.215E-02 0.020569 0.491E-04 16835.1101
206 -295.534046 0.298E-03 0.855751 0.212E-02 0.020574 0.491E-04 16844.5023
207 -295.534068 0.298E-03 0.855913 0.211E-02 0.020578 0.490E-04 16889.3584
208 -295.534052 0.297E-03 0.855938 0.210E-02 0.020572 0.490E-04 16905.7418
209 -295.534042 0.295E-03 0.855879 0.209E-02 0.020570 0.488E-04 16912.0802
210 -295.534064 0.295E-03 0.856065 0.209E-02 0.020573 0.486E-04 16935.6525
212 -295.534086 0.292E-03 0.856295 0.208E-02 0.020575 0.482E-04 16950.2209
213 -295.534073 0.291E-03 0.856168 0.207E-02 0.020573 0.480E-04 16977.3793
214 -295.534094 0.291E-03 0.856298 0.207E-02 0.020577 0.479E-04 17008.2232
215 -295.534072 0.290E-03 0.856179 0.206E-02 0.020573 0.479E-04 17046.7671
216 -295.534067 0.289E-03 0.856138 0.205E-02 0.020572 0.477E-04 17085.4164
217 -295.534090 0.289E-03 0.856284 0.205E-02 0.020575 0.476E-04 17114.4932
218 -295.534086 0.287E-03 0.856251 0.204E-02 0.020574 0.474E-04 17157.5501
219 -295.534145 0.292E-03 0.856602 0.206E-02 0.020585 0.483E-04 17166.7775
220 -295.534147 0.290E-03 0.856796 0.204E-02 0.020580 0.481E-04 17184.6316
221 -295.534140 0.289E-03 0.856698 0.204E-02 0.020579 0.479E-04 17222.2039
222 -295.534127 0.288E-03 0.856661 0.203E-02 0.020576 0.478E-04 17235.1045
223 -295.534112 0.287E-03 0.856561 0.202E-02 0.020573 0.477E-04 17248.7972
224 -295.534138 0.287E-03 0.856725 0.202E-02 0.020578 0.477E-04 17282.3121
225 -295.534154 0.286E-03 0.856900 0.202E-02 0.020579 0.475E-04 17290.4630
226 -295.534164 0.285E-03 0.856979 0.201E-02 0.020581 0.473E-04 17317.4284
227 -295.534145 0.285E-03 0.856836 0.201E-02 0.020578 0.472E-04 17335.0219
228 -295.534126 0.284E-03 0.856631 0.201E-02 0.020576 0.470E-04 17375.3388
229 -295.534098 0.284E-03 0.856518 0.200E-02 0.020570 0.472E-04 17415.2360
230 -295.534092 0.283E-03 0.856493 0.199E-02 0.020569 0.470E-04 17438.6712
231 -295.534087 0.282E-03 0.856454 0.199E-02 0.020569 0.468E-04 17472.8239
232 -295.534081 0.281E-03 0.856437 0.198E-02 0.020567 0.466E-04 17508.8840
233 -295.534078 0.279E-03 0.856412 0.197E-02 0.020566 0.464E-04 17511.3221
234 -295.534042 0.279E-03 0.856138 0.198E-02 0.020561 0.461E-04 17546.2940
235 -295.534030 0.278E-03 0.856061 0.197E-02 0.020559 0.459E-04 17564.2774
236 -295.534057 0.278E-03 0.856280 0.198E-02 0.020563 0.459E-04 17578.1098
237 -295.534049 0.277E-03 0.856266 0.197E-02 0.020561 0.457E-04 17593.5602
238 -295.534082 0.278E-03 0.856488 0.197E-02 0.020566 0.459E-04 17594.6899
239 -295.534092 0.277E-03 0.856572 0.197E-02 0.020567 0.457E-04 17614.9363
240 -295.534100 0.276E-03 0.856555 0.196E-02 0.020570 0.456E-04 17621.8163
241 -295.534111 0.275E-03 0.856650 0.195E-02 0.020571 0.454E-04 17647.8354
242 -295.534118 0.274E-03 0.856714 0.194E-02 0.020571 0.452E-04 17670.6427
243 -295.534109 0.273E-03 0.856620 0.194E-02 0.020571 0.450E-04 17681.7671
244 -295.534092 0.272E-03 0.856555 0.193E-02 0.020567 0.450E-04 17723.2377
245 -295.534092 0.271E-03 0.856607 0.192E-02 0.020566 0.448E-04 17743.2246
247 -295.534085 0.269E-03 0.856557 0.191E-02 0.020565 0.445E-04 17770.0953
248 -295.534074 0.268E-03 0.856485 0.190E-02 0.020564 0.443E-04 17804.0503
250 -295.534066 0.266E-03 0.856506 0.187E-02 0.020559 0.441E-04 17830.2738
251 -295.534079 0.265E-03 0.856621 0.186E-02 0.020561 0.439E-04 17870.0866
252 -295.534088 0.264E-03 0.856717 0.186E-02 0.020562 0.438E-04 17883.8149
253 -295.534103 0.263E-03 0.856785 0.185E-02 0.020565 0.437E-04 17911.9926
254 -295.534100 0.262E-03 0.856838 0.185E-02 0.020562 0.436E-04 17930.4945
255 -295.534100 0.261E-03 0.856863 0.184E-02 0.020562 0.434E-04 17958.0071
256 -295.534089 0.260E-03 0.856762 0.183E-02 0.020561 0.432E-04 17973.7093
257 -295.534096 0.259E-03 0.856821 0.183E-02 0.020562 0.431E-04 18008.1001
258 -295.534100 0.259E-03 0.856915 0.182E-02 0.020561 0.429E-04 18046.2343
259 -295.534096 0.258E-03 0.856866 0.182E-02 0.020561 0.428E-04 18073.5403
260 -295.534072 0.258E-03 0.856713 0.182E-02 0.020557 0.428E-04 18107.3337
261 -295.534083 0.257E-03 0.856804 0.181E-02 0.020559 0.426E-04 18114.8140
262 -295.534139 0.262E-03 0.857173 0.184E-02 0.020568 0.435E-04 18120.0325
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
2.056782089691830E-002
-------
.. >>>>> [ RES MEM : 4.878094 GB ] [ VIRT MEM : 16.452015 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25640.855056 s ] [ CPU TIME: 3265193.052264 s ] <<<<< ..
* Number of generators 2621439
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.843021 GB ] [ VIRT MEM : 16.416859 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25640.927713 s ] [ CPU TIME: 3265202.351037 s ] <<<<< ..
* Number of selectors 2621439
* pt2_n_tasks_max 263
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8623994930463429
Summary at N_det = 2621440
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -295.40553206
# PT2 -0.12860696 0.00026205
# rPT2 -0.12601511 0.00025677
#
# E+PT2 -295.53413902 0.00026205
# E+rPT2 -295.53154716 0.00025677
# ============ =============================
N_det = 2621440
N_states = 1
* State 1
< S^2 > = 6.402191546653586E-003
E = -295.405532055216
Variance = 0.857172643705128 +/- 1.842881519170813E-003
PT norm = 0.143414855914296 +/- 1.515774461324737E-004
PT2 = -0.128606962937689 +/- 2.620539147690250E-004
rPT2 = -0.126015106790907 +/- 2.567726606730760E-004
E+PT2 = -295.534139018153 +/- 2.620539147690250E-004
E+rPT2 = -295.531547162006 +/- 2.567726606730760E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.857674383018
Ven = -1115.53082692157
Vee = 312.301001994611
Vecp = 0.000000000000000E+000
T = 294.966618488724
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1330 -295.59353486
-0.1407 -295.58277743
-0.1487 -295.57957958
-0.1592 -295.57921777
-0.1865 -295.57262746
-0.2396 -295.56591490
-0.3075 -295.56290689
=========== ===================
* Number of unique alpha determinants 332164
* Number of unique beta determinants 332225
* Saved determinants 5242880
.. >>>>> [ RES MEM : 4.361664 GB ] [ VIRT MEM : 16.894390 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25736.277288 s ] [ CPU TIME: 3273232.776137 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) 9.087720669806004
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -295.4055320552 0.006402 0.216E-02
1 -295.4163537624 0.006859 0.122E-03
2 -295.4165415054 0.006937 0.115E-04
3 -295.4165765915 0.007049 0.210E-05
4 -295.4165818661 0.007070 0.326E-06
5 -295.4165826920 0.007058 0.516E-07
6 -295.4165828319 0.007050 0.858E-08
7 -295.4165828550 0.007048 0.123E-08
8 -295.4165828584 0.007048 0.193E-09
9 -295.4165828590 0.007047 0.356E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 9.991150 GB ] [ VIRT MEM : 24.371002 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26309.883104 s ] [ CPU TIME: 3344417.877763 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.756729 GB ] [ VIRT MEM : 17.324112 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26310.293136 s ] [ CPU TIME: 3344432.322787 s ] <<<<< ..
* Energy of state 1 -295.4165828589813
* S^2 of state 1 0.7047375554407262E-02
* Saved determinants 5242880
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 4.313316 GB ] [ VIRT MEM : 16.851414 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26337.899537 s ] [ CPU TIME: 3344740.497540 s ] <<<<< ..
* Number of generators 5242878
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.329693 GB ] [ VIRT MEM : 16.421246 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26339.508137 s ] [ CPU TIME: 3344875.071666 s ] <<<<< ..
* Number of selectors 5242878
* pt2_n_tasks_max 525
* PT2 Energy denominator -295.4165828589813
.. >>>>> [ RES MEM : 5.109909 GB ] [ VIRT MEM : 17.284370 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26341.263745 s ] [ CPU TIME: 3345089.388790 s ] <<<<< ..
* Number of generators 5242878
* Number of comb teeth 100
.. >>>>> [ RES MEM : 5.148872 GB ] [ VIRT MEM : 17.327343 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26341.336863 s ] [ CPU TIME: 3345093.202012 s ] <<<<< ..
* Number of selectors 5242878
* pt2_n_tasks_max 525
* Number of tasks 6210800
* Number of fragmented tasks 25732
* Number of threads for PT2 128
* Memory (Gb) 45.43931645549834
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -295.541118 0.631E-02 0.852458 0.355E-01 0.019466 0.123E-02 3884.6716
4 -295.537901 0.550E-02 0.826100 0.373E-01 0.019049 0.946E-03 4922.5707
5 -295.537806 0.415E-02 0.824883 0.282E-01 0.019017 0.715E-03 5904.2712
6 -295.536653 0.355E-02 0.816117 0.245E-01 0.018838 0.606E-03 6892.9239
7 -295.536064 0.304E-02 0.812515 0.209E-01 0.018734 0.519E-03 7820.4383
8 -295.536087 0.261E-02 0.812674 0.179E-01 0.018726 0.447E-03 8798.6332
9 -295.536015 0.229E-02 0.813501 0.157E-01 0.018678 0.395E-03 9787.6229
10 -295.536022 0.204E-02 0.814189 0.140E-01 0.018656 0.353E-03 10069.5661
11 -295.536138 0.184E-02 0.815662 0.127E-01 0.018660 0.318E-03 10376.9744
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218 -295.537067 0.317E-03 0.820895 0.224E-02 0.018794 0.513E-04 48420.7911
220 -295.537059 0.314E-03 0.820855 0.223E-02 0.018793 0.509E-04 48425.7629
221 -295.537064 0.313E-03 0.820857 0.222E-02 0.018795 0.507E-04 48434.7105
223 -295.537053 0.310E-03 0.820714 0.220E-02 0.018794 0.502E-04 48442.5205
224 -295.537072 0.309E-03 0.820910 0.220E-02 0.018796 0.500E-04 48453.1614
226 -295.537043 0.308E-03 0.820742 0.219E-02 0.018790 0.498E-04 48465.5656
228 -295.536989 0.308E-03 0.820397 0.218E-02 0.018781 0.498E-04 48483.6412
229 -295.536999 0.306E-03 0.820388 0.216E-02 0.018784 0.497E-04 48494.1375
230 -295.536994 0.305E-03 0.820429 0.215E-02 0.018782 0.495E-04 48496.5534
231 -295.537031 0.306E-03 0.820713 0.216E-02 0.018787 0.496E-04 48506.7504
232 -295.537053 0.305E-03 0.820779 0.215E-02 0.018792 0.496E-04 48514.4970
234 -295.537087 0.304E-03 0.821031 0.215E-02 0.018796 0.493E-04 48523.8401
235 -295.537109 0.303E-03 0.821199 0.214E-02 0.018799 0.492E-04 48528.5169
236 -295.537126 0.303E-03 0.821343 0.214E-02 0.018801 0.490E-04 48534.2117
237 -295.537123 0.301E-03 0.821279 0.213E-02 0.018801 0.488E-04 48538.8495
239 -295.537079 0.301E-03 0.820945 0.213E-02 0.018795 0.487E-04 48542.5530
241 -295.537058 0.301E-03 0.820843 0.212E-02 0.018791 0.487E-04 48552.0210
242 -295.537060 0.299E-03 0.820846 0.211E-02 0.018791 0.485E-04 48556.4637
244 -295.537005 0.297E-03 0.820359 0.209E-02 0.018785 0.480E-04 48569.3015
247 -295.536954 0.296E-03 0.820170 0.208E-02 0.018774 0.479E-04 48579.3168
248 -295.536940 0.295E-03 0.820022 0.208E-02 0.018773 0.478E-04 48591.2342
250 -295.536958 0.293E-03 0.820134 0.206E-02 0.018776 0.474E-04 48598.0364
251 -295.536951 0.292E-03 0.820046 0.206E-02 0.018776 0.473E-04 48607.7425
253 -295.536935 0.290E-03 0.819940 0.204E-02 0.018773 0.469E-04 48617.3069
254 -295.536974 0.291E-03 0.820133 0.205E-02 0.018781 0.474E-04 48622.2000
255 -295.536979 0.290E-03 0.820178 0.204E-02 0.018782 0.472E-04 48624.0228
256 -295.536982 0.289E-03 0.820101 0.203E-02 0.018784 0.471E-04 48634.5329
257 -295.536966 0.288E-03 0.819996 0.203E-02 0.018781 0.470E-04 48647.6642
258 -295.536970 0.287E-03 0.820043 0.202E-02 0.018782 0.468E-04 48650.9604
259 -295.536980 0.286E-03 0.820063 0.201E-02 0.018784 0.467E-04 48655.4010
260 -295.536985 0.285E-03 0.820097 0.200E-02 0.018785 0.465E-04 48668.6222
262 -295.536954 0.283E-03 0.819863 0.198E-02 0.018781 0.463E-04 48670.5303
263 -295.536939 0.282E-03 0.819732 0.198E-02 0.018779 0.462E-04 48677.2490
264 -295.536914 0.282E-03 0.819525 0.198E-02 0.018776 0.461E-04 48689.3075
266 -295.536923 0.281E-03 0.819542 0.197E-02 0.018778 0.459E-04 48698.8106
267 -295.536920 0.280E-03 0.819493 0.196E-02 0.018779 0.457E-04 48704.2678
269 -295.536888 0.279E-03 0.819191 0.196E-02 0.018775 0.455E-04 48719.4363
270 -295.536885 0.278E-03 0.819185 0.196E-02 0.018775 0.453E-04 48724.1266
271 -295.536867 0.278E-03 0.819025 0.195E-02 0.018772 0.452E-04 48731.7736
275 -295.536826 0.276E-03 0.818636 0.196E-02 0.018768 0.447E-04 48745.3601
276 -295.536810 0.275E-03 0.818494 0.196E-02 0.018766 0.446E-04 48762.5278
280 -295.536818 0.272E-03 0.818521 0.193E-02 0.018767 0.441E-04 48773.8345
281 -295.536810 0.271E-03 0.818431 0.192E-02 0.018767 0.439E-04 48777.4497
282 -295.536837 0.271E-03 0.818586 0.192E-02 0.018772 0.441E-04 48778.5943
283 -295.536846 0.270E-03 0.818718 0.192E-02 0.018772 0.439E-04 48780.5988
284 -295.536841 0.270E-03 0.818670 0.191E-02 0.018771 0.438E-04 48788.8143
287 -295.536837 0.269E-03 0.818645 0.191E-02 0.018770 0.436E-04 48800.8627
288 -295.536839 0.268E-03 0.818727 0.190E-02 0.018769 0.435E-04 48804.7754
289 -295.536867 0.268E-03 0.818835 0.190E-02 0.018776 0.438E-04 48807.9272
290 -295.536868 0.267E-03 0.818897 0.189E-02 0.018775 0.436E-04 48814.9968
292 -295.536820 0.268E-03 0.818593 0.189E-02 0.018766 0.437E-04 48828.1367
293 -295.536824 0.267E-03 0.818657 0.189E-02 0.018766 0.436E-04 48833.9337
294 -295.536850 0.267E-03 0.818814 0.189E-02 0.018771 0.436E-04 48841.8706
297 -295.536828 0.267E-03 0.818713 0.188E-02 0.018767 0.437E-04 48856.8199
298 -295.536818 0.266E-03 0.818711 0.187E-02 0.018764 0.436E-04 48861.6115
299 -295.536827 0.266E-03 0.818765 0.187E-02 0.018766 0.435E-04 48867.6718
302 -295.536831 0.264E-03 0.818785 0.185E-02 0.018766 0.432E-04 48876.3013
303 -295.536831 0.263E-03 0.818734 0.185E-02 0.018767 0.430E-04 48884.8059
304 -295.536813 0.262E-03 0.818639 0.184E-02 0.018764 0.430E-04 48886.1656
305 -295.536819 0.262E-03 0.818669 0.184E-02 0.018764 0.429E-04 48890.9007
306 -295.536809 0.261E-03 0.818614 0.183E-02 0.018763 0.428E-04 48894.6817
307 -295.536815 0.260E-03 0.818662 0.183E-02 0.018764 0.426E-04 48910.6526
308 -295.536788 0.261E-03 0.818494 0.183E-02 0.018759 0.428E-04 48915.5698
310 -295.536817 0.260E-03 0.818695 0.182E-02 0.018764 0.426E-04 48920.5057
311 -295.536811 0.259E-03 0.818678 0.182E-02 0.018762 0.425E-04 48929.9001
312 -295.536823 0.259E-03 0.818784 0.182E-02 0.018763 0.424E-04 48941.2006
314 -295.536801 0.258E-03 0.818693 0.181E-02 0.018759 0.423E-04 48946.1191
317 -295.536809 0.257E-03 0.818700 0.180E-02 0.018760 0.421E-04 48961.4919
318 -295.536843 0.256E-03 0.818955 0.179E-02 0.018765 0.419E-04 48964.2040
319 -295.536835 0.255E-03 0.818865 0.179E-02 0.018765 0.418E-04 48967.9883
320 -295.536819 0.255E-03 0.818743 0.179E-02 0.018762 0.417E-04 48972.3782
322 -295.536797 0.254E-03 0.818601 0.178E-02 0.018759 0.416E-04 48982.9399
323 -295.536799 0.253E-03 0.818673 0.177E-02 0.018758 0.415E-04 48984.5672
324 -295.536780 0.253E-03 0.818584 0.177E-02 0.018754 0.415E-04 48991.2409
325 -295.536778 0.252E-03 0.818569 0.177E-02 0.018754 0.414E-04 48996.3412
327 -295.536797 0.251E-03 0.818671 0.176E-02 0.018757 0.412E-04 48998.9237
328 -295.536796 0.250E-03 0.818680 0.175E-02 0.018757 0.411E-04 49000.8778
329 -295.536774 0.251E-03 0.818552 0.175E-02 0.018753 0.412E-04 49014.2745
330 -295.536758 0.250E-03 0.818423 0.175E-02 0.018751 0.411E-04 49018.7393
331 -295.536739 0.250E-03 0.818296 0.175E-02 0.018748 0.411E-04 49025.1272
335 -295.536787 0.252E-03 0.818662 0.175E-02 0.018754 0.414E-04 49035.1607
337 -295.536790 0.250E-03 0.818683 0.174E-02 0.018755 0.412E-04 49040.3158
339 -295.536780 0.247E-03 0.818595 0.171E-02 0.018754 0.408E-04 49044.6865
342 -295.536751 0.246E-03 0.818445 0.171E-02 0.018748 0.406E-04 49051.7309
343 -295.536756 0.245E-03 0.818483 0.170E-02 0.018749 0.405E-04 49061.7071
344 -295.536752 0.244E-03 0.818444 0.170E-02 0.018748 0.404E-04 49066.5470
346 -295.536765 0.244E-03 0.818542 0.169E-02 0.018750 0.404E-04 49070.7194
347 -295.536756 0.244E-03 0.818466 0.169E-02 0.018749 0.403E-04 49078.9141
349 -295.536712 0.244E-03 0.818096 0.170E-02 0.018743 0.402E-04 49080.8955
350 -295.536689 0.245E-03 0.817939 0.170E-02 0.018740 0.403E-04 49092.2107
351 -295.536689 0.244E-03 0.817943 0.170E-02 0.018740 0.401E-04 49097.3877
352 -295.536671 0.244E-03 0.817854 0.170E-02 0.018736 0.402E-04 49105.6560
357 -295.536624 0.243E-03 0.817543 0.170E-02 0.018728 0.400E-04 49118.7496
358 -295.536652 0.244E-03 0.817742 0.170E-02 0.018733 0.401E-04 49122.5465
359 -295.536642 0.244E-03 0.817669 0.170E-02 0.018731 0.400E-04 49130.7926
360 -295.536645 0.243E-03 0.817647 0.170E-02 0.018733 0.400E-04 49132.9140
361 -295.536637 0.242E-03 0.817555 0.168E-02 0.018733 0.397E-04 49140.9907
362 -295.536634 0.241E-03 0.817503 0.168E-02 0.018733 0.396E-04 49145.1431
363 -295.536625 0.241E-03 0.817440 0.167E-02 0.018731 0.395E-04 49149.2024
364 -295.536605 0.241E-03 0.817301 0.168E-02 0.018728 0.396E-04 49156.8500
365 -295.536601 0.240E-03 0.817261 0.167E-02 0.018728 0.394E-04 49159.8637
367 -295.536599 0.239E-03 0.817309 0.166E-02 0.018726 0.393E-04 49166.6751
368 -295.536607 0.238E-03 0.817360 0.166E-02 0.018728 0.392E-04 49177.3791
370 -295.536631 0.238E-03 0.817522 0.165E-02 0.018732 0.391E-04 49178.9152
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.873451339486894E-002
-------
.. >>>>> [ RES MEM : 6.480648 GB ] [ VIRT MEM : 18.410873 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 75543.765615 s ] [ CPU TIME: 9617628.093604 s ] <<<<< ..
* Number of generators 5242878
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 6.482376 GB ] [ VIRT MEM : 18.418686 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 75543.892121 s ] [ CPU TIME: 9617628.219977 s ] <<<<< ..
* Number of selectors 5242878
* pt2_n_tasks_max 525
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8717163544201161
Summary at N_det = 5242880
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -295.41658286
# PT2 -0.12006122 0.00023753
# rPT2 -0.11785330 0.00023316
#
# E+PT2 -295.53664408 0.00023753
# E+rPT2 -295.53443616 0.00023316
# ============ =============================
N_det = 5242880
N_states = 1
* State 1
< S^2 > = 7.047375554407262E-003
E = -295.416582858981
Variance = 0.817561534567770 +/- 1.650794341055777E-003
PT norm = 0.136874078608292 +/- 1.427356826711105E-004
PT2 = -0.120061222031223 +/- 2.375302948215728E-004
rPT2 = -0.117853297844133 +/- 2.331621160355292E-004
E+PT2 = -295.536644081013 +/- 2.375302948215728E-004
E+rPT2 = -295.534436156825 +/- 2.331621160355292E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.857674383018
Ven = -1115.56909793132
Vee = 312.294604644770
Vecp = 0.000000000000000E+000
T = 295.000236044553
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1260 -295.57615210
-0.1330 -295.58359108
-0.1407 -295.58145516
-0.1487 -295.57986889
-0.1592 -295.57952523
-0.1865 -295.57411963
-0.2396 -295.56748516
=========== ===================
* Number of unique alpha determinants 547585
* Number of unique beta determinants 547527
* Saved determinants 10485760
.. >>>>> [ RES MEM : 7.245716 GB ] [ VIRT MEM : 20.523308 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 75655.975551 s ] [ CPU TIME: 9624558.125710 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 10485760
* Number of threads for diagonalization 128
* Memory(Gb) 17.56188110262156
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -295.4165828590 0.007047 0.225E-02
1 -295.4284336325 0.007393 0.954E-04
2 -295.4286138767 0.007449 0.101E-04
3 -295.4286472408 0.007561 0.209E-05
4 -295.4286534561 0.007579 0.437E-06
5 -295.4286547005 0.007563 0.846E-07
6 -295.4286549509 0.007546 0.193E-07
7 -295.4286550034 0.007538 0.339E-08
8 -295.4286550126 0.007534 0.596E-09
9 -295.4286550143 0.007533 0.108E-09
10 -295.4286550146 0.007532 0.257E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 18.059666 GB ] [ VIRT MEM : 34.531128 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 76101.919527 s ] [ CPU TIME: 9672275.697477 s ] <<<<< ..
.. >>>>> [ RES MEM : 7.043983 GB ] [ VIRT MEM : 20.351421 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 76102.993639 s ] [ CPU TIME: 9672279.452214 s ] <<<<< ..
* Energy of state 1 -295.4286550146145
* S^2 of state 1 0.7531665019814551E-02
* Saved determinants 10485760
.. >>>>> [ RES MEM : 7.036594 GB ] [ VIRT MEM : 20.351421 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 76168.343409 s ] [ CPU TIME: 9672861.081177 s ] <<<<< ..
* Number of generators 10485756
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 6.913937 GB ] [ VIRT MEM : 19.548203 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 76171.927059 s ] [ CPU TIME: 9673101.222287 s ] <<<<< ..
* Number of selectors 10485756
* pt2_n_tasks_max 870
* PT2 Energy denominator -295.4286550146145
.. >>>>> [ RES MEM : 7.726509 GB ] [ VIRT MEM : 20.370296 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 76176.105281 s ] [ CPU TIME: 9673533.380854 s ] <<<<< ..
* Number of generators 10485756
* Number of comb teeth 100
.. >>>>> [ RES MEM : 7.726509 GB ] [ VIRT MEM : 20.370296 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 76176.349576 s ] [ CPU TIME: 9673533.624906 s ] <<<<< ..
* Number of selectors 10485756
* pt2_n_tasks_max 870
* Number of tasks 11874901
* Number of fragmented tasks 25794
* Number of threads for PT2 128
* Memory (Gb) 45.25262572661043
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -295.542864 0.461E-02 0.792678 0.351E-01 0.017457 0.634E-03 193.3199
4 -295.543043 0.309E-02 0.800770 0.251E-01 0.017331 0.448E-03 224.0887
5 -295.542695 0.235E-02 0.800440 0.190E-01 0.017252 0.345E-03 239.3041
6 -295.542796 0.190E-02 0.799628 0.153E-01 0.017292 0.281E-03 266.0575
8 -295.541223 0.181E-02 0.787575 0.143E-01 0.017076 0.256E-03 272.8442
9 -295.541846 0.171E-02 0.791708 0.133E-01 0.017180 0.249E-03 308.6231
10 -295.541308 0.162E-02 0.787020 0.127E-01 0.017125 0.230E-03 312.4748
11 -295.540500 0.168E-02 0.780775 0.131E-01 0.017017 0.235E-03 326.3799
13 -295.540484 0.141E-02 0.780056 0.110E-01 0.017022 0.198E-03 342.3318
14 -295.540563 0.131E-02 0.782047 0.104E-01 0.016999 0.184E-03 351.3804
15 -295.541157 0.135E-02 0.786085 0.105E-01 0.017091 0.194E-03 365.7841
17 -295.541376 0.132E-02 0.788257 0.100E-01 0.017110 0.196E-03 375.9514
18 -295.541416 0.125E-02 0.788841 0.945E-02 0.017106 0.185E-03 380.2775
19 -295.541425 0.118E-02 0.788704 0.895E-02 0.017112 0.175E-03 399.2491
20 -295.541188 0.114E-02 0.787479 0.858E-02 0.017065 0.172E-03 417.8056
21 -295.540898 0.113E-02 0.786082 0.827E-02 0.017008 0.174E-03 431.6704
22 -295.540980 0.108E-02 0.785936 0.788E-02 0.017035 0.168E-03 438.8696
23 -295.541230 0.106E-02 0.786324 0.754E-02 0.017107 0.176E-03 443.2060
25 -295.540760 0.104E-02 0.784080 0.724E-02 0.017008 0.178E-03 451.8072
26 -295.540786 0.100E-02 0.784352 0.696E-02 0.017012 0.171E-03 453.1618
27 -295.540853 0.967E-03 0.784301 0.670E-02 0.017036 0.166E-03 473.0647
28 -295.541272 0.102E-02 0.787153 0.706E-02 0.017100 0.173E-03 479.7350
29 -295.541161 0.994E-03 0.786170 0.688E-02 0.017085 0.167E-03 493.3835
30 -295.541195 0.960E-03 0.786485 0.665E-02 0.017088 0.161E-03 507.7128
31 -295.541074 0.937E-03 0.785434 0.652E-02 0.017078 0.156E-03 518.3062
32 -295.541059 0.907E-03 0.785082 0.632E-02 0.017079 0.151E-03 526.6418
33 -295.540978 0.882E-03 0.784063 0.621E-02 0.017074 0.147E-03 533.8257
34 -295.540889 0.859E-03 0.783323 0.605E-02 0.017063 0.143E-03 551.8490
35 -295.540849 0.835E-03 0.782931 0.589E-02 0.017059 0.139E-03 561.6383
36 -295.540887 0.812E-03 0.783021 0.572E-02 0.017067 0.135E-03 569.7879
37 -295.540703 0.811E-03 0.781674 0.572E-02 0.017038 0.134E-03 577.1026
40 -295.540424 0.765E-03 0.779544 0.541E-02 0.017000 0.126E-03 590.8464
41 -295.540355 0.749E-03 0.779279 0.528E-02 0.016985 0.124E-03 602.3864
42 -295.540393 0.732E-03 0.779364 0.515E-02 0.016992 0.121E-03 603.9933
43 -295.540345 0.714E-03 0.779001 0.503E-02 0.016986 0.118E-03 619.5260
44 -295.540100 0.740E-03 0.777254 0.522E-02 0.016951 0.121E-03 627.8587
47 -295.539785 0.726E-03 0.775330 0.503E-02 0.016902 0.119E-03 646.0321
49 -295.540028 0.716E-03 0.776746 0.493E-02 0.016944 0.117E-03 653.1116
50 -295.539884 0.716E-03 0.775910 0.490E-02 0.016920 0.118E-03 658.8027
51 -295.539750 0.712E-03 0.774899 0.487E-02 0.016903 0.117E-03 672.6132
54 -295.539671 0.686E-03 0.774341 0.469E-02 0.016888 0.112E-03 688.1000
55 -295.539718 0.677E-03 0.774573 0.461E-02 0.016896 0.111E-03 691.7644
56 -295.539557 0.685E-03 0.773569 0.464E-02 0.016869 0.112E-03 698.1010
60 -295.539491 0.652E-03 0.773333 0.440E-02 0.016852 0.108E-03 704.6484
61 -295.539446 0.641E-03 0.773117 0.433E-02 0.016842 0.106E-03 705.7632
62 -295.539426 0.631E-03 0.772985 0.426E-02 0.016837 0.104E-03 714.0917
63 -295.539494 0.625E-03 0.773170 0.419E-02 0.016853 0.104E-03 721.2468
64 -295.539490 0.615E-03 0.773310 0.413E-02 0.016848 0.102E-03 731.5310
67 -295.539424 0.592E-03 0.772721 0.399E-02 0.016841 0.986E-04 739.2913
69 -295.539365 0.575E-03 0.772228 0.388E-02 0.016833 0.955E-04 744.2108
71 -295.539299 0.561E-03 0.772260 0.377E-02 0.016812 0.940E-04 750.5750
72 -295.539218 0.559E-03 0.771742 0.376E-02 0.016800 0.935E-04 754.9456
73 -295.539216 0.551E-03 0.771683 0.370E-02 0.016801 0.922E-04 756.8778
74 -295.539249 0.545E-03 0.771765 0.365E-02 0.016810 0.913E-04 775.7003
77 -295.539291 0.526E-03 0.772197 0.354E-02 0.016813 0.880E-04 783.0829
80 -295.539106 0.521E-03 0.770768 0.354E-02 0.016788 0.865E-04 788.3542
81 -295.539049 0.517E-03 0.770214 0.354E-02 0.016782 0.856E-04 804.7742
83 -295.538936 0.511E-03 0.769325 0.351E-02 0.016767 0.842E-04 806.6715
85 -295.539019 0.503E-03 0.769875 0.345E-02 0.016781 0.831E-04 808.1076
86 -295.538951 0.506E-03 0.769427 0.348E-02 0.016770 0.833E-04 827.6679
88 -295.539072 0.508E-03 0.770151 0.350E-02 0.016790 0.831E-04 840.7574
93 -295.539152 0.507E-03 0.770338 0.347E-02 0.016807 0.834E-04 842.3072
95 -295.539138 0.500E-03 0.770417 0.341E-02 0.016799 0.823E-04 846.3306
97 -295.539141 0.489E-03 0.770577 0.335E-02 0.016796 0.807E-04 852.8709
98 -295.539104 0.486E-03 0.770349 0.332E-02 0.016790 0.802E-04 857.5241
100 -295.539085 0.478E-03 0.770235 0.328E-02 0.016787 0.787E-04 871.0034
104 -295.539118 0.468E-03 0.770423 0.317E-02 0.016793 0.777E-04 887.0851
106 -295.539124 0.465E-03 0.770266 0.315E-02 0.016800 0.772E-04 890.5045
108 -295.539092 0.457E-03 0.770061 0.309E-02 0.016794 0.759E-04 900.0778
109 -295.539027 0.457E-03 0.769681 0.309E-02 0.016783 0.759E-04 904.6980
113 -295.539001 0.443E-03 0.769564 0.300E-02 0.016777 0.736E-04 907.8547
114 -295.538961 0.441E-03 0.769095 0.301E-02 0.016775 0.729E-04 911.3305
115 -295.539005 0.440E-03 0.769209 0.298E-02 0.016786 0.731E-04 926.2606
121 -295.538966 0.420E-03 0.768897 0.285E-02 0.016781 0.699E-04 927.9082
122 -295.538971 0.417E-03 0.768817 0.283E-02 0.016784 0.694E-04 943.0338
124 -295.539010 0.425E-03 0.768967 0.285E-02 0.016792 0.709E-04 944.3336
125 -295.539013 0.421E-03 0.768990 0.283E-02 0.016793 0.704E-04 950.6327
126 -295.539021 0.418E-03 0.769134 0.281E-02 0.016792 0.698E-04 956.7412
128 -295.539006 0.413E-03 0.768986 0.278E-02 0.016792 0.690E-04 960.8980
129 -295.538955 0.412E-03 0.768539 0.277E-02 0.016787 0.687E-04 963.1013
131 -295.538938 0.408E-03 0.768335 0.274E-02 0.016786 0.682E-04 967.9184
132 -295.538908 0.406E-03 0.768024 0.273E-02 0.016783 0.677E-04 976.2451
137 -295.538992 0.399E-03 0.768442 0.269E-02 0.016801 0.664E-04 980.2580
138 -295.538996 0.396E-03 0.768468 0.268E-02 0.016801 0.659E-04 1006.8693
142 -295.539125 0.394E-03 0.769272 0.267E-02 0.016822 0.653E-04 1012.2356
143 -295.539120 0.392E-03 0.769141 0.265E-02 0.016824 0.648E-04 1016.4802
150 -295.539075 0.379E-03 0.769217 0.257E-02 0.016810 0.628E-04 1027.1673
151 -295.539148 0.385E-03 0.769618 0.259E-02 0.016823 0.639E-04 1034.0486
153 -295.539195 0.381E-03 0.769733 0.256E-02 0.016836 0.639E-04 1049.1965
156 -295.539106 0.382E-03 0.769038 0.257E-02 0.016824 0.637E-04 1054.1121
160 -295.539162 0.375E-03 0.769406 0.253E-02 0.016833 0.626E-04 1071.6211
165 -295.539310 0.370E-03 0.770592 0.252E-02 0.016853 0.617E-04 1079.0730
168 -295.539300 0.364E-03 0.770508 0.249E-02 0.016852 0.606E-04 1081.0195
170 -295.539282 0.361E-03 0.770585 0.246E-02 0.016845 0.602E-04 1085.5314
171 -295.539322 0.361E-03 0.770764 0.245E-02 0.016852 0.603E-04 1097.2440
172 -295.539310 0.359E-03 0.770713 0.244E-02 0.016850 0.600E-04 1100.3048
179 -295.539333 0.345E-03 0.770856 0.235E-02 0.016852 0.577E-04 1102.9741
182 -295.539304 0.344E-03 0.770661 0.234E-02 0.016848 0.575E-04 1104.8968
183 -295.539319 0.342E-03 0.770765 0.233E-02 0.016850 0.572E-04 1118.7916
188 -295.539315 0.335E-03 0.770806 0.228E-02 0.016847 0.561E-04 1120.8727
191 -295.539284 0.331E-03 0.770405 0.226E-02 0.016848 0.556E-04 1134.6778
193 -295.539303 0.331E-03 0.770407 0.226E-02 0.016854 0.553E-04 1136.0756
195 -295.539345 0.329E-03 0.770673 0.225E-02 0.016861 0.550E-04 1141.1305
198 -295.539357 0.325E-03 0.770602 0.222E-02 0.016866 0.544E-04 1157.8640
206 -295.539465 0.322E-03 0.771430 0.221E-02 0.016879 0.537E-04 1163.2909
210 -295.539482 0.320E-03 0.771449 0.219E-02 0.016884 0.532E-04 1176.2638
216 -295.539407 0.314E-03 0.770868 0.216E-02 0.016873 0.521E-04 1178.8501
220 -295.539437 0.313E-03 0.771039 0.216E-02 0.016879 0.517E-04 1191.3585
221 -295.539409 0.314E-03 0.770872 0.217E-02 0.016873 0.517E-04 1194.4153
228 -295.539347 0.310E-03 0.770502 0.215E-02 0.016862 0.511E-04 1196.8696
229 -295.539343 0.309E-03 0.770475 0.214E-02 0.016861 0.508E-04 1202.3157
230 -295.539341 0.307E-03 0.770472 0.213E-02 0.016860 0.506E-04 1209.1949
235 -295.539391 0.306E-03 0.770891 0.212E-02 0.016866 0.504E-04 1223.1837
241 -295.539401 0.302E-03 0.770784 0.209E-02 0.016871 0.494E-04 1228.9546
248 -295.539343 0.297E-03 0.770539 0.206E-02 0.016859 0.487E-04 1233.6731
251 -295.539320 0.294E-03 0.770442 0.203E-02 0.016853 0.485E-04 1240.3641
252 -295.539287 0.295E-03 0.770204 0.204E-02 0.016848 0.486E-04 1248.7180
253 -295.539271 0.294E-03 0.770137 0.203E-02 0.016845 0.485E-04 1250.8963
255 -295.539252 0.293E-03 0.769977 0.202E-02 0.016843 0.482E-04 1252.1078
259 -295.539250 0.292E-03 0.769847 0.201E-02 0.016845 0.480E-04 1254.2332
260 -295.539260 0.291E-03 0.769990 0.201E-02 0.016846 0.479E-04 1262.4573
263 -295.539284 0.289E-03 0.770065 0.199E-02 0.016851 0.476E-04 1265.6308
265 -295.539273 0.287E-03 0.770021 0.198E-02 0.016849 0.473E-04 1272.6177
269 -295.539264 0.283E-03 0.770198 0.196E-02 0.016843 0.468E-04 1274.8053
270 -295.539277 0.282E-03 0.770269 0.195E-02 0.016845 0.467E-04 1276.3086
273 -295.539258 0.280E-03 0.770128 0.194E-02 0.016842 0.462E-04 1282.6684
276 -295.539266 0.279E-03 0.770139 0.193E-02 0.016844 0.461E-04 1291.7522
277 -295.539265 0.278E-03 0.770146 0.192E-02 0.016843 0.459E-04 1295.2941
279 -295.539267 0.276E-03 0.770167 0.190E-02 0.016843 0.456E-04 1306.0514
287 -295.539297 0.272E-03 0.770459 0.187E-02 0.016846 0.450E-04 1313.8536
294 -295.539254 0.271E-03 0.770107 0.187E-02 0.016840 0.447E-04 1320.5667
298 -295.539222 0.268E-03 0.769962 0.185E-02 0.016834 0.443E-04 1325.4174
300 -295.539207 0.267E-03 0.769836 0.184E-02 0.016832 0.441E-04 1330.7060
304 -295.539223 0.265E-03 0.769874 0.182E-02 0.016835 0.438E-04 1336.3069
305 -295.539228 0.264E-03 0.769939 0.181E-02 0.016835 0.436E-04 1343.2330
311 -295.539280 0.259E-03 0.770356 0.178E-02 0.016841 0.427E-04 1348.7895
312 -295.539270 0.258E-03 0.770368 0.178E-02 0.016838 0.427E-04 1351.2774
316 -295.539271 0.255E-03 0.770421 0.176E-02 0.016838 0.422E-04 1356.3896
318 -295.539237 0.255E-03 0.770144 0.176E-02 0.016833 0.420E-04 1359.5629
323 -295.539232 0.255E-03 0.770095 0.176E-02 0.016833 0.417E-04 1365.0620
324 -295.539235 0.254E-03 0.770109 0.175E-02 0.016833 0.416E-04 1369.5647
328 -295.539229 0.252E-03 0.770049 0.174E-02 0.016833 0.414E-04 1388.6193
335 -295.539193 0.254E-03 0.769669 0.174E-02 0.016830 0.417E-04 1395.6323
344 -295.539159 0.247E-03 0.769504 0.169E-02 0.016823 0.407E-04 1399.0321
348 -295.539111 0.245E-03 0.769179 0.168E-02 0.016815 0.405E-04 1409.2501
349 -295.539099 0.245E-03 0.769090 0.168E-02 0.016813 0.404E-04 1412.1731
351 -295.539070 0.244E-03 0.768921 0.167E-02 0.016808 0.403E-04 1419.9048
363 -295.539167 0.240E-03 0.769698 0.165E-02 0.016821 0.396E-04 1421.7586
365 -295.539185 0.238E-03 0.769885 0.163E-02 0.016823 0.392E-04 1423.9448
366 -295.539180 0.237E-03 0.769862 0.163E-02 0.016821 0.392E-04 1439.5388
379 -295.539146 0.231E-03 0.769791 0.159E-02 0.016812 0.382E-04 1452.4077
387 -295.539148 0.229E-03 0.769928 0.157E-02 0.016810 0.379E-04 1460.8058
389 -295.539169 0.228E-03 0.770107 0.156E-02 0.016813 0.380E-04 1462.0954
393 -295.539179 0.226E-03 0.770145 0.154E-02 0.016815 0.378E-04 1466.3596
398 -295.539149 0.225E-03 0.769958 0.153E-02 0.016810 0.375E-04 1473.0851
400 -295.539141 0.224E-03 0.769887 0.153E-02 0.016809 0.373E-04 1474.6549
401 -295.539144 0.223E-03 0.769940 0.152E-02 0.016809 0.372E-04 1478.0356
403 -295.539149 0.223E-03 0.769954 0.152E-02 0.016810 0.371E-04 1480.2455
406 -295.539175 0.222E-03 0.770131 0.152E-02 0.016814 0.371E-04 1501.2136
422 -295.539199 0.214E-03 0.770412 0.146E-02 0.016815 0.358E-04 1503.3121
423 -295.539185 0.214E-03 0.770326 0.145E-02 0.016813 0.358E-04 1523.7071
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.681160007000610E-002
-------
.. >>>>> [ RES MEM : 9.569992 GB ] [ VIRT MEM : 21.545490 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 77736.287969 s ] [ CPU TIME: 9848435.453515 s ] <<<<< ..
* Number of generators 10485756
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 9.562187 GB ] [ VIRT MEM : 21.537655 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 77736.553500 s ] [ CPU TIME: 9848435.718862 s ] <<<<< ..
* Number of selectors 10485756
* pt2_n_tasks_max 870
Using 1/c_max^2 weight in selection
# Total weight 1.000000
Summary at N_det = 10485760
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -295.42865501
# PT2 -0.11053122 0.00021414
# rPT2 -0.10870373 0.00021060
#
# E+PT2 -295.53918623 0.00021414
# E+rPT2 -295.53735875 0.00021060
# ============ =============================
N_det = 10485760
N_states = 1
* State 1
< S^2 > = 7.531665019814551E-003
E = -295.428655014614
Variance = 0.770378258432357 +/- 1.457785776683508E-003
PT norm = 0.129659554487921 +/- 1.372859932904819E-004
PT2 = -0.110531215892818 +/- 2.141421284799298E-004
rPT2 = -0.108703732220608 +/- 2.106015789603368E-004
E+PT2 = -295.539186230507 +/- 2.141421284799298E-004
E+rPT2 = -295.537358746835 +/- 2.106015789603368E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.857674383018
Ven = -1115.60478366888
Vee = 312.284124848367
Vecp = 0.000000000000000E+000
T = 295.034329422884
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1179 -295.57208132
-0.1260 -295.57386280
-0.1330 -295.57846740
-0.1407 -295.57868451
-0.1487 -295.57837150
-0.1592 -295.57852185
-0.1865 -295.57467615
=========== ===================
Wall time: 21:35:48
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