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CBD/CIPSI/D4h/AVDZ/CBD_D4h_AVDZ.nofci.out
Pierre-Francois Loos 4123acdc9c Toto AVDZ
2021-03-25 16:47:47 +01:00

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Date: 14/03/2021 10:37:01
===============
Quantum Package
===============
Git Commit: Fixing zmq bug
Git Date : Tue Mar 2 14:27:22 2021 +0100
Git SHA1 : ee9f4516b39d8dd8fa2476d3d5d738bacfd91718
EZFIO Dir : CBD_D4h
Task server running : tcp://172.28.1.63:41279
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.009235 GB ] [ VIRT MEM : 0.141872 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.000606 s ] [ CPU TIME: 0.015845 s ] <<<<< ..
* mo_num 128
MO map initialized: 34084896
.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.011234 GB ] [ VIRT MEM : 4.861340 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.057329 s ] [ CPU TIME: 0.255753 s ] <<<<< ..
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.011551 GB ] [ VIRT MEM : 4.861340 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.061362 s ] [ CPU TIME: 0.469667 s ] <<<<< ..
* N_int 2
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.011551 GB ] [ VIRT MEM : 4.861340 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.063170 s ] [ CPU TIME: 0.575951 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011551 GB ] [ VIRT MEM : 4.861340 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.064419 s ] [ CPU TIME: 0.650730 s ] <<<<< ..
AO map initialized : 43398586
Providing the AO integrals
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011986 GB ] [ VIRT MEM : 4.861340 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.082224 s ] [ CPU TIME: 1.710124 s ] <<<<< ..
.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.011986 GB ] [ VIRT MEM : 4.861340 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.083922 s ] [ CPU TIME: 1.810328 s ] <<<<< ..
.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.011986 GB ] [ VIRT MEM : 4.861340 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.084444 s ] [ CPU TIME: 1.841485 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.012100 GB ] [ VIRT MEM : 4.861340 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.089625 s ] [ CPU TIME: 2.100572 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.012142 GB ] [ VIRT MEM : 4.861340 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.092692 s ] [ CPU TIME: 2.288825 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.012165 GB ] [ VIRT MEM : 4.861340 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.097056 s ] [ CPU TIME: 2.525026 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.012165 GB ] [ VIRT MEM : 4.861340 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.157220 s ] [ CPU TIME: 6.666910 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.012356 GB ] [ VIRT MEM : 4.861340 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.160053 s ] [ CPU TIME: 6.856677 s ] <<<<< ..
.. >>>>> [ IO READ: is_periodic ] <<<<< ..
.. >>>>> [ RES MEM : 0.013851 GB ] [ VIRT MEM : 5.017826 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.232900 s ] [ CPU TIME: 9.758369 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.014057 GB ] [ VIRT MEM : 5.019787 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.238425 s ] [ CPU TIME: 10.104250 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.014118 GB ] [ VIRT MEM : 5.019787 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.240958 s ] [ CPU TIME: 10.275589 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.014130 GB ] [ VIRT MEM : 5.019787 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.243725 s ] [ CPU TIME: 10.462390 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.014133 GB ] [ VIRT MEM : 5.019787 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.246316 s ] [ CPU TIME: 10.637387 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 1.017702 0.000000
C 6.000000 1.017702 0.000000 0.000000
C 6.000000 -1.017702 0.000000 0.000000
C 6.000000 0.000000 -1.017702 0.000000
H 1.000000 0.000000 2.092429 0.000000
H 1.000000 2.092429 0.000000 0.000000
H 1.000000 0.000000 -2.092429 0.000000
H 1.000000 -2.092429 0.000000 0.000000
================ ============ ============ ============ ============
Minimal interatomic distance found: 1.0747 Angstrom
Sorting the map
AO integrals provided:
Size of AO map : 244.073244094849 MB
Number of AO integrals : 21361963
cpu time : 428.860237000000 s
wall time : 7.21287202835083 s ( x 59.4576245515416 )
AO -> MO integrals transformation
---------------------------------
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.244183 GB ] [ VIRT MEM : 5.339851 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.280317 s ] [ CPU TIME: 429.585259 s ] <<<<< ..
Read mo_coef
Buffers : 73.84235 MB / core
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 1.260044 GB ] [ VIRT MEM : 9.251820 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.413215 s ] [ CPU TIME: 436.538995 s ] <<<<< ..
.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 1.295895 GB ] [ VIRT MEM : 9.251820 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.415846 s ] [ CPU TIME: 436.728385 s ] <<<<< ..
50.00000 % in 4.09109282493591 s 152.788879394531 MB
56.61765 % in 8.42470884323120 s 614.465057373047 MB
Molecular integrals provided:
Size of MO map 613.721057891846 MB
Number of MO integrals: 30316517
cpu time : 738.291162000000 s
wall time : 13.7328419685364 s ( x 53.7609887080559 )
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 1.591309 GB ] [ VIRT MEM : 6.745323 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.046159 s ] [ CPU TIME: 1170.264540 s ] <<<<< ..
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 1.591309 GB ] [ VIRT MEM : 6.745323 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.047171 s ] [ CPU TIME: 1170.334650 s ] <<<<< ..
* mo_label Natural
* Number of determinants 343
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.591309 GB ] [ VIRT MEM : 6.745323 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.049665 s ] [ CPU TIME: 1170.508507 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.591309 GB ] [ VIRT MEM : 6.745323 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.050299 s ] [ CPU TIME: 1170.552383 s ] <<<<< ..
* Dimension of the psi arrays 100000
Read psi_det
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 1.594551 GB ] [ VIRT MEM : 6.748310 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.059710 s ] [ CPU TIME: 1171.122614 s ] <<<<< ..
Read psi_coef 343 2
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 1.594566 GB ] [ VIRT MEM : 6.748310 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.077813 s ] [ CPU TIME: 1172.346563 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.594566 GB ] [ VIRT MEM : 6.748310 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.078359 s ] [ CPU TIME: 1172.384647 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 3.497650 GB ] [ VIRT MEM : 8.655544 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.420521 s ] [ CPU TIME: 1246.978335 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 3.497650 GB ] [ VIRT MEM : 8.655544 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.421587 s ] [ CPU TIME: 1246.979953 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 3.497650 GB ] [ VIRT MEM : 8.655544 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.423076 s ] [ CPU TIME: 1246.982262 s ] <<<<< ..
.. >>>>> [ IO READ: restore_symm ] <<<<< ..
.. >>>>> [ RES MEM : 3.499493 GB ] [ VIRT MEM : 8.721764 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.437555 s ] [ CPU TIME: 1247.899049 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 3.499493 GB ] [ VIRT MEM : 8.721764 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.827250 s ] [ CPU TIME: 1260.754333 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 3.499493 GB ] [ VIRT MEM : 8.721764 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.827775 s ] [ CPU TIME: 1260.754702 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 3.499493 GB ] [ VIRT MEM : 8.721764 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.195473 s ] [ CPU TIME: 1274.372596 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 3.499660 GB ] [ VIRT MEM : 8.721764 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.561766 s ] [ CPU TIME: 1300.223933 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.499660 GB ] [ VIRT MEM : 8.721764 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.562036 s ] [ CPU TIME: 1300.244203 s ] <<<<< ..
* Nuclear repulsion energy 99.44981960704467
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 3.499660 GB ] [ VIRT MEM : 8.721764 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.562712 s ] [ CPU TIME: 1300.291195 s ] <<<<< ..
.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< ..
.. >>>>> [ RES MEM : 3.503960 GB ] [ VIRT MEM : 8.726250 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.582392 s ] [ CPU TIME: 1301.670480 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.504265 GB ] [ VIRT MEM : 8.726315 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.620184 s ] [ CPU TIME: 1304.286834 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.504265 GB ] [ VIRT MEM : 8.729301 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.635445 s ] [ CPU TIME: 1305.354062 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 3.504265 GB ] [ VIRT MEM : 8.729301 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.636094 s ] [ CPU TIME: 1305.399904 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 3.504265 GB ] [ VIRT MEM : 8.729301 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.636709 s ] [ CPU TIME: 1305.443153 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 3.504265 GB ] [ VIRT MEM : 8.729301 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.637299 s ] [ CPU TIME: 1305.484844 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 3.504265 GB ] [ VIRT MEM : 8.729301 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.637878 s ] [ CPU TIME: 1305.525757 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 3.504265 GB ] [ VIRT MEM : 8.729301 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.638501 s ] [ CPU TIME: 1305.569529 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 3.504265 GB ] [ VIRT MEM : 8.729301 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.639081 s ] [ CPU TIME: 1305.610643 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 3.504265 GB ] [ VIRT MEM : 8.729301 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.640078 s ] [ CPU TIME: 1305.680423 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 3.504265 GB ] [ VIRT MEM : 8.729301 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.640677 s ] [ CPU TIME: 1305.722749 s ] <<<<< ..
* Target maximum memory (GB) 170
* Number of configurations 176
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 3.511459 GB ] [ VIRT MEM : 8.741032 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.643092 s ] [ CPU TIME: 1305.892562 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.511459 GB ] [ VIRT MEM : 8.741032 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.647958 s ] [ CPU TIME: 1306.237214 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 3.520924 GB ] [ VIRT MEM : 8.741032 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.714379 s ] [ CPU TIME: 1310.977854 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 3.520924 GB ] [ VIRT MEM : 8.741032 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.717368 s ] [ CPU TIME: 1311.189625 s ] <<<<< ..
!!!!!!!! WARNING !!!!!!!!!
Within the 352 determinants selected
and the 16 states requested
We did not find only states with S^2 values close to 0.000000000000000E+000
We will then set the first N_states eigenvectors of the H matrix
as the CI_eigenvectors
You should consider more states and maybe ask for s2_eig to be .True. or just
enlarge the CI space
.. >>>>> [ RES MEM : 3.583355 GB ] [ VIRT MEM : 8.874889 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.791044 s ] [ CPU TIME: 1316.431192 s ] <<<<< ..
* Energy of state 1 -153.6518572702904
* S^2 of state 1 0.5646981903934061E-25
* Energy of state 2 -153.6628671918862
* S^2 of state 2 2.000000000000000
* Saved determinants 352
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 3.583736 GB ] [ VIRT MEM : 8.875259 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.940644 s ] [ CPU TIME: 1326.774082 s ] <<<<< ..
* Number of generators 318
* Number of comb teeth 1
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 3.583736 GB ] [ VIRT MEM : 8.875263 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.941319 s ] [ CPU TIME: 1326.822652 s ] <<<<< ..
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 3.583736 GB ] [ VIRT MEM : 8.875263 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.942080 s ] [ CPU TIME: 1326.876974 s ] <<<<< ..
Using 1/c_max^2 weight in selection
# Total weight 1.000000 1.001365
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 3.583736 GB ] [ VIRT MEM : 8.875263 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.942920 s ] [ CPU TIME: 1326.936270 s ] <<<<< ..
* Number of unique beta determinants 177
* Number of unique alpha determinants 177
.. >>>>> [ RES MEM : 3.584232 GB ] [ VIRT MEM : 8.876762 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.944490 s ] [ CPU TIME: 1327.046608 s ] <<<<< ..
* Number of selectors 318
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
.. >>>>> [ RES MEM : 3.589245 GB ] [ VIRT MEM : 8.887329 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.950748 s ] [ CPU TIME: 1327.489595 s ] <<<<< ..
* Number of core MOs 4
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.6518572702904
* PT2 Energy denominator -153.6628671918862
* Estimated memory/thread (Gb) 0.5245208740234375E-04
* Number of active MOs 124
Active MOs:
5 6 7 8 9 10
11 12 13 14 15 16
17 18 19 20 21 22
23 24 25 26 27 28
29 30 31 32 33 34
35 36 37 38 39 40
41 42 43 44 45 46
47 48 49 50 51 52
53 54 55 56 57 58
59 60 61 62 63 64
65 66 67 68 69 70
71 72 73 74 75 76
77 78 79 80 81 82
83 84 85 86 87 88
89 90 91 92 93 94
95 96 97 98 99 100
101 102 103 104 105 106
107 108 109 110 111 112
113 114 115 116 117 118
119 120 121 122 123 124
125 126 127 128
* Number of virtual MOs 0
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 3.595158 GB ] [ VIRT MEM : 8.894611 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.981684 s ] [ CPU TIME: 1329.065094 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
.. >>>>> [ RES MEM : 3.598495 GB ] [ VIRT MEM : 8.894611 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.985038 s ] [ CPU TIME: 1329.283656 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
.. >>>>> [ RES MEM : 3.599216 GB ] [ VIRT MEM : 8.894611 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.986009 s ] [ CPU TIME: 1329.348458 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
.. >>>>> [ RES MEM : 3.599216 GB ] [ VIRT MEM : 8.894611 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.986830 s ] [ CPU TIME: 1329.403188 s ] <<<<< ..
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
.. >>>>> [ RES MEM : 3.599468 GB ] [ VIRT MEM : 8.898521 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.987862 s ] [ CPU TIME: 1329.471658 s ] <<<<< ..
Overlap of perturbed states:
0.470538923227925 2.451644549472682E-014
2.451644549472682E-014 0.394975590387668
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000 1.001365
* Correlation ratio 0.8591757946339953E-01
Summary at N_det = 352
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -153.65185727 -153.66286719
# Excit. (au) 0.00000000 -0.01100992
# Excit. (eV) 0.00000000 -0.29959534
# PT2 -0.74415326 0.00000000 -0.74503106 0.00000000
# rPT2 -0.50604118 0.00000000 -0.53408179 0.00000000
#
# E+PT2 -154.39601053 0.00000000 -154.40789825 0.00000000
# E+rPT2 -154.15789845 0.00000000 -154.19694898 0.00000000
# Excit. (au) 0.00000000 0.00000000 -0.01188773 0.00000000
# Excit. (eV) 0.00000000 0.00000000 -0.32348163 0.00000000
# ============ ============================= =============================
N_det = 352
N_states = 2
N_cfg = 176
* State 1
< S^2 > = 5.646981903934061E-026
E = -153.651857270290
Variance = 1.64926239955802 +/- 0.000000000000000E+000
PT norm = 0.685958397592686 +/- 0.000000000000000E+000
PT2 = -0.744153256516438 +/- 0.000000000000000E+000
rPT2 = -0.506041183107874 +/- 0.000000000000000E+000
E+PT2 = -154.396010526807 +/- 0.000000000000000E+000
E+rPT2 = -154.157898453398 +/- 0.000000000000000E+000
* State 2
< S^2 > = 2.00000000000000
E = -153.662867191886
Variance = 1.62371001874560 +/- 0.000000000000000E+000
PT norm = 0.628470834953913 +/- 0.000000000000000E+000
PT2 = -0.745031061032869 +/- 0.000000000000000E+000
rPT2 = -0.534081790510630 +/- 0.000000000000000E+000
E+PT2 = -154.407898252919 +/- 0.000000000000000E+000
E+rPT2 = -154.196948982397 +/- 0.000000000000000E+000
-----
Variational Energy difference (au | eV)
Delta E = -1.100992159572911E-002 -0.299595343531088
-----
Variational + perturbative Energy difference (au | eV)
Delta E = -1.188772611217104E-002 -0.323481630401520
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = -3.905052899849049E-002 -1.06261943363082
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 3.607208 GB ] [ VIRT MEM : 8.902431 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.833860 s ] [ CPU TIME: 1527.239981 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 = 99.4498196070447
Ven = -556.671131718455
Vee = 149.924566953465
Vecp = 0.000000000000000E+000
T = 153.644887887655
State 2
---------
Vnn = 99.4498196070447
Ven = -556.659018241504
Vee = 149.911626235672
Vecp = 0.000000000000000E+000
T = 153.634705206901
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 3.623795 GB ] [ VIRT MEM : 8.925892 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.883666 s ] [ CPU TIME: 1530.564435 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 3.623798 GB ] [ VIRT MEM : 8.925892 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.899718 s ] [ CPU TIME: 1531.665403 s ] <<<<< ..
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 3.623798 GB ] [ VIRT MEM : 8.925892 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.902837 s ] [ CPU TIME: 1531.872333 s ] <<<<< ..
* Saved determinants 852
Diagonalization of H using Lapack
!!!!!!!! WARNING !!!!!!!!!
Within the 852 determinants selected
and the 16 states requested
We did not find only states with S^2 values close to 0.000000000000000E+000
We will then set the first N_states eigenvectors of the H matrix
as the CI_eigenvectors
You should consider more states and maybe ask for s2_eig to be .True. or just
enlarge the CI space
.. >>>>> [ RES MEM : 4.045902 GB ] [ VIRT MEM : 9.488022 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.716975 s ] [ CPU TIME: 1583.526357 s ] <<<<< ..
* Energy of state 1 -153.7944992906712
* S^2 of state 1 0.1281789581295877E-17
* Energy of state 2 -153.7912648640302
* S^2 of state 2 2.000000000000000
* Saved determinants 852
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 4.045906 GB ] [ VIRT MEM : 9.488022 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.789179 s ] [ CPU TIME: 1587.984115 s ] <<<<< ..
* Number of generators 817
* Number of comb teeth 1
Using 1/c_max^2 weight in selection
# Total weight 1.010613 1.000000
* Number of unique beta determinants 387
* Number of unique alpha determinants 387
.. >>>>> [ RES MEM : 4.045906 GB ] [ VIRT MEM : 9.488022 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.790990 s ] [ CPU TIME: 1588.113723 s ] <<<<< ..
* Number of selectors 817
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.7944992906712
* PT2 Energy denominator -153.7912648640302
* Estimated memory/thread (Gb) 0.1269578933715820E-03
Overlap of perturbed states:
0.193180385635286 -2.790496816725582E-011
-2.790496816725582E-011 0.191165353629316
-------
Using 1/c_max^2 weight in selection
# Total weight 1.010613 1.000000
* Correlation ratio 0.3127511399761799
Summary at N_det = 852
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -153.79449929 -153.79126486
# Excit. (au) 0.00000000 0.00323443
# Excit. (eV) 0.00000000 0.08801327
# PT2 -0.49870823 0.00000000 -0.48156250 0.00000000
# rPT2 -0.41796549 0.00000000 -0.40427847 0.00000000
#
# E+PT2 -154.29320752 0.00000000 -154.27282737 0.00000000
# E+rPT2 -154.21246478 0.00000000 -154.19554333 0.00000000
# Excit. (au) 0.00000000 0.00000000 0.02038015 0.00000000
# Excit. (eV) 0.00000000 0.00000000 0.55457238 0.00000000
# ============ ============================= =============================
N_det = 852
N_states = 2
N_cfg = 257
* State 1
< S^2 > = 1.281789581295877E-018
E = -153.794499290671
Variance = 1.36712291105109 +/- 0.000000000000000E+000
PT norm = 0.439522906837955 +/- 0.000000000000000E+000
PT2 = -0.498708228209028 +/- 0.000000000000000E+000
rPT2 = -0.417965493074629 +/- 0.000000000000000E+000
E+PT2 = -154.293207518880 +/- 0.000000000000000E+000
E+rPT2 = -154.212464783746 +/- 0.000000000000000E+000
* State 2
< S^2 > = 2.00000000000000
E = -153.791264864030
Variance = 1.35670892440804 +/- 0.000000000000000E+000
PT norm = 0.437224603183897 +/- 0.000000000000000E+000
PT2 = -0.481562503749083 +/- 0.000000000000000E+000
rPT2 = -0.404278467537549 +/- 0.000000000000000E+000
E+PT2 = -154.272827367779 +/- 0.000000000000000E+000
E+rPT2 = -154.195543331568 +/- 0.000000000000000E+000
-----
Variational Energy difference (au | eV)
Delta E = 3.234426640943866E-003 8.801326623393703E-002
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 2.038015110090069E-002 0.554572375216399
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 1.692145217802676E-002 0.460456346963211
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.976177229314
Vee = 149.854451208148
Vecp = 0.000000000000000E+000
T = 153.877407123450
State 2
---------
Vnn = 99.4498196070447
Ven = -556.870078110614
Vee = 149.797973535318
Vecp = 0.000000000000000E+000
T = 153.831020104221
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5060 -154.47141073
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.5341 -154.19116537 0.28024537 7.62586782
=========== =================== =================== ===================
* Number of unique alpha determinants 793
* Number of unique beta determinants 793
* Saved determinants 2062
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 3.645813 GB ] [ VIRT MEM : 9.082062 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35.726636 s ] [ CPU TIME: 2137.917308 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 3.645813 GB ] [ VIRT MEM : 9.082062 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35.727448 s ] [ CPU TIME: 2137.975225 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 3.645813 GB ] [ VIRT MEM : 9.082062 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35.728035 s ] [ CPU TIME: 2138.017083 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 3.645813 GB ] [ VIRT MEM : 9.082062 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35.728646 s ] [ CPU TIME: 2138.059686 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.645813 GB ] [ VIRT MEM : 9.082062 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35.728917 s ] [ CPU TIME: 2138.079397 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 16
* Number of determinants 2062
* Number of threads for diagonalization 72
* Memory(Gb) 0.1609984785318375E-01
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
0 -153.7944992907 -0.000000 0.348E-01 -153.7912648640 2.000000 0.347E-01
1 -153.8609127243 0.000136 0.476E-03 -153.8584423827 1.999959 0.434E-03
2 -153.8617203093 0.000003 0.111E-04 -153.8592263472 2.000000 0.989E-05
3 -153.8617397967 0.000000 0.451E-06 -153.8592442350 2.000000 0.319E-06
4 -153.8617404780 0.000000 0.404E-07 -153.8592447522 2.000000 0.172E-07
5 -153.8617405517 0.000000 0.756E-08 -153.8592447843 2.000000 0.220E-08
6 -153.8617405682 0.000000 0.130E-08 -153.8592447887 2.000000 0.318E-09
7 -153.8617405707 0.000000 0.146E-09 -153.8592447894 2.000000 0.244E-10
8 -153.8617405710 0.000000 0.149E-10 -153.8592447894 2.000000 0.231E-11
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 3.662556 GB ] [ VIRT MEM : 9.211830 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.035919 s ] [ CPU TIME: 2159.804456 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.659023 GB ] [ VIRT MEM : 9.206764 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.036785 s ] [ CPU TIME: 2159.865523 s ] <<<<< ..
* Energy of state 1 -153.8617405709961
* S^2 of state 1 0.1587393371125533E-09
* Energy of state 2 -153.8592447894046
* S^2 of state 2 2.000000048820095
* Saved determinants 2062
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 3.659023 GB ] [ VIRT MEM : 9.206764 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.143188 s ] [ CPU TIME: 2165.636245 s ] <<<<< ..
* Number of generators 2025
* Number of comb teeth 62
Using 1/c_max^2 weight in selection
# Total weight 1.010559 1.000000
.. >>>>> [ RES MEM : 3.659023 GB ] [ VIRT MEM : 9.206764 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.151928 s ] [ CPU TIME: 2166.254071 s ] <<<<< ..
* Number of selectors 2025
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.8617405709961
* PT2 Energy denominator -153.8592447894046
.. >>>>> [ RES MEM : 3.659023 GB ] [ VIRT MEM : 9.206764 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.155382 s ] [ CPU TIME: 2166.498484 s ] <<<<< ..
* Number of generators 2004
* Number of comb teeth 51
.. >>>>> [ RES MEM : 3.659023 GB ] [ VIRT MEM : 9.206764 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.163917 s ] [ CPU TIME: 2167.099922 s ] <<<<< ..
* Number of selectors 2004
* pt2_n_tasks_max 1
* Number of tasks 2004
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.4034179106354713E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -154.265710 0.174E-03 1.204073 0.713E-03 0.144679 0.532E-04 4.9629
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 3.668522 GB ] [ VIRT MEM : 9.214554 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 41.967101 s ] [ CPU TIME: 2563.365502 s ] <<<<< ..
* Number of generators 2014
* Number of comb teeth 52
.. >>>>> [ RES MEM : 3.668522 GB ] [ VIRT MEM : 9.214554 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 41.976000 s ] [ CPU TIME: 2563.920897 s ] <<<<< ..
* Number of selectors 2014
* pt2_n_tasks_max 1
* Number of tasks 2014
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.4034261323511600E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -154.250559 0.555E-03 1.191982 0.189E-02 0.142323 0.155E-03 4.8080
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
0.144660674744848 1.204651128103325E-004
1.204651128103325E-004 0.142311125651142
-------
.. >>>>> [ RES MEM : 3.668549 GB ] [ VIRT MEM : 9.214554 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47.745760 s ] [ CPU TIME: 2951.709148 s ] <<<<< ..
* Number of generators 2025
* Number of comb teeth 62
Using 1/c_max^2 weight in selection
# Total weight 1.010559 1.000000
.. >>>>> [ RES MEM : 3.668549 GB ] [ VIRT MEM : 9.214554 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47.753020 s ] [ CPU TIME: 2952.178060 s ] <<<<< ..
* Number of selectors 2025
* pt2_n_tasks_max 1
Using 1/c_max^2 weight in selection
# Total weight 1.010559 1.000000
* Correlation ratio 0.4218224527474619
Summary at N_det = 2062
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -153.86174057 -153.85924479
# Excit. (au) 0.00000000 0.00249578
# Excit. (eV) 0.00000000 0.06791370
# PT2 -0.40392190 0.00011702 -0.39121882 0.00018857
# rPT2 -0.35287480 0.00010223 -0.34248010 0.00016508
#
# E+PT2 -154.26566248 0.00011702 -154.25046361 0.00018857
# E+rPT2 -154.21461537 0.00010223 -154.20172489 0.00016508
# Excit. (au) 0.00000000 0.00016549 0.01519886 0.00022193
# Excit. (eV) 0.00000000 0.00450310 0.41358224 0.00603904
# ============ ============================= =============================
N_det = 2062
N_states = 2
N_cfg = 384
* State 1
< S^2 > = 1.587393371125533E-010
E = -153.861740570996
Variance = 1.20398407232305 +/- 4.701563118948451E-004
PT norm = 0.380342838429815 +/- 4.979599117617368E-005
PT2 = -0.403921904439355 +/- 1.170162414279209E-004
rPT2 = -0.352874798052612 +/- 1.022278864031076E-004
E+PT2 = -154.265662475435 +/- 1.170162414279209E-004
E+rPT2 = -154.214615369049 +/- 1.022278864031076E-004
* State 2
< S^2 > = 2.00000004882010
E = -153.859244789405
Variance = 1.19130213925450 +/- 6.640548670011288E-004
PT norm = 0.377241468626054 +/- 7.544887165545951E-005
PT2 = -0.391218824995941 +/- 1.885747092451202E-004
rPT2 = -0.342480096893863 +/- 1.650817408765309E-004
E+PT2 = -154.250463614401 +/- 1.885747092451202E-004
E+rPT2 = -154.201724886298 +/- 1.650817408765309E-004
-----
Variational Energy difference (au | eV)
Delta E = 2.495781591534296E-003 6.791370281731468E-002
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 1.519886103495072E-002 0.413582236118165
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 1.289048275029575E-002 0.350768039016236
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.954578609217
Vee = 149.723363032274
Vecp = 0.000000000000000E+000
T = 153.919655398903
State 2
---------
Vnn = 99.4498196070447
Ven = -556.830257778025
Vee = 149.659396629056
Vecp = 0.000000000000000E+000
T = 153.861796752520
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4180 -154.22627429
-0.5060 -154.35865835
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.4043 -154.23598242 -0.00970812 -0.26417161
-0.5341 -154.20636609 0.15229226 4.14408521
=========== =================== =================== ===================
* Number of unique alpha determinants 1563
* Number of unique beta determinants 1563
* Saved determinants 4992
.. >>>>> [ RES MEM : 3.668980 GB ] [ VIRT MEM : 9.214554 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48.009574 s ] [ CPU TIME: 2965.447389 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 16
* Number of determinants 4992
* Number of threads for diagonalization 72
* Memory(Gb) 0.3479085862636566E-01
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
0 -153.8617405710 0.000000 0.373E-01 -153.8592447894 2.000000 0.369E-01
1 -153.9335633633 0.000388 0.107E-02 -153.9321947629 1.999725 0.585E-03
2 -153.9349471594 0.000007 0.207E-04 -153.9333785592 2.000000 0.153E-04
3 -153.9349856754 0.000000 0.790E-06 -153.9334104156 2.000000 0.533E-06
4 -153.9349871318 0.000000 0.512E-07 -153.9334115116 2.000000 0.238E-07
5 -153.9349872275 0.000000 0.608E-08 -153.9334115599 2.000000 0.274E-08
6 -153.9349872401 0.000000 0.854E-09 -153.9334115656 2.000000 0.513E-09
7 -153.9349872419 0.000000 0.914E-10 -153.9334115669 2.000000 0.776E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 3.696442 GB ] [ VIRT MEM : 9.360031 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48.220898 s ] [ CPU TIME: 2980.596417 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.688469 GB ] [ VIRT MEM : 9.345490 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48.222358 s ] [ CPU TIME: 2980.701932 s ] <<<<< ..
* Energy of state 1 -153.9349872418653
* S^2 of state 1 0.4395933059672631E-10
* Energy of state 2 -153.9334115668526
* S^2 of state 2 1.999999962982898
* Saved determinants 4992
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 3.688938 GB ] [ VIRT MEM : 9.345963 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48.444218 s ] [ CPU TIME: 2992.033533 s ] <<<<< ..
* Number of generators 4956
* Number of comb teeth 82
Using 1/c_max^2 weight in selection
# Total weight 1.009897 1.000000
.. >>>>> [ RES MEM : 3.688938 GB ] [ VIRT MEM : 9.345963 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48.451382 s ] [ CPU TIME: 2992.547739 s ] <<<<< ..
* Number of selectors 4956
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.9349872418653
* PT2 Energy denominator -153.9334115668526
.. >>>>> [ RES MEM : 3.688938 GB ] [ VIRT MEM : 9.345963 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48.456193 s ] [ CPU TIME: 2992.892279 s ] <<<<< ..
* Number of generators 4919
* Number of comb teeth 76
.. >>>>> [ RES MEM : 3.688938 GB ] [ VIRT MEM : 9.345963 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48.461795 s ] [ CPU TIME: 2993.293801 s ] <<<<< ..
* Number of selectors 4919
* pt2_n_tasks_max 1
* Number of tasks 4919
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.7262635651975870E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -154.246105 0.115E-02 1.031604 0.384E-02 0.099461 0.353E-03 7.7800
8 -154.246135 0.411E-03 1.032427 0.146E-02 0.099416 0.128E-03 8.8366
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 3.732868 GB ] [ VIRT MEM : 9.387199 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 58.281806 s ] [ CPU TIME: 3688.292424 s ] <<<<< ..
* Number of generators 4921
* Number of comb teeth 77
.. >>>>> [ RES MEM : 3.732868 GB ] [ VIRT MEM : 9.387199 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 58.287684 s ] [ CPU TIME: 3688.709150 s ] <<<<< ..
* Number of selectors 4921
* pt2_n_tasks_max 1
* Number of tasks 4921
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.7262654479593039E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -154.234904 0.191E-03 1.017252 0.198E-02 0.097103 0.335E-04 7.4839
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
9.936444648942903E-002 -2.638446295345322E-004
-2.638446295345322E-004 9.709279956989358E-002
-------
.. >>>>> [ RES MEM : 3.732304 GB ] [ VIRT MEM : 9.385761 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 66.728535 s ] [ CPU TIME: 4287.037695 s ] <<<<< ..
* Number of generators 4956
* Number of comb teeth 82
Using 1/c_max^2 weight in selection
# Total weight 1.009897 1.000000
.. >>>>> [ RES MEM : 3.732304 GB ] [ VIRT MEM : 9.385761 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 66.733595 s ] [ CPU TIME: 4287.400543 s ] <<<<< ..
* Number of selectors 4956
* pt2_n_tasks_max 1
Using 1/c_max^2 weight in selection
# Total weight 1.009897 1.000000
* Correlation ratio 0.5389352228193381
Summary at N_det = 4992
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -153.93498724 -153.93341157
# Excit. (au) 0.00000000 0.00157568
# Excit. (eV) 0.00000000 0.04287632
# PT2 -0.31102403 0.00033533 -0.30150478 0.00012861
# rPT2 -0.28291258 0.00030502 -0.27482158 0.00011723
#
# E+PT2 -154.24601127 0.00033533 -154.23491635 0.00012861
# E+rPT2 -154.21789982 0.00030502 -154.20823315 0.00011723
# Excit. (au) 0.00000000 0.00047423 0.01109492 0.00035915
# Excit. (eV) 0.00000000 0.01290453 0.30190836 0.00977298
# ============ ============================= =============================
N_det = 4992
N_states = 2
N_cfg = 638
* State 1
< S^2 > = 4.395933059672631E-011
E = -153.934987241865
Variance = 1.03216474993084 +/- 1.136372371095002E-003
PT norm = 0.315221265921938 +/- 1.721300792835847E-004
PT2 = -0.311024028797328 +/- 3.353330846757955E-004
rPT2 = -0.282912577162662 +/- 3.050244946037737E-004
E+PT2 = -154.246011270663 +/- 3.353330846757955E-004
E+rPT2 = -154.217899819028 +/- 3.050244946037737E-004
* State 2
< S^2 > = 1.99999996298290
E = -153.933411566853
Variance = 1.01769892507988 +/- 7.510065569977675E-004
PT norm = 0.311597175163533 +/- 6.043115733849110E-005
PT2 = -0.301504780464933 +/- 1.286100465708592E-004
rPT2 = -0.274821583537086 +/- 1.172280472730107E-004
E+PT2 = -154.234916347318 +/- 1.286100465708592E-004
E+rPT2 = -154.208233150390 +/- 1.172280472730107E-004
-----
Variational Energy difference (au | eV)
Delta E = 1.575675012645661E-003 4.287631774689907E-002
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 1.109492334504714E-002 0.301908359846985
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 9.666668638208031E-003 0.263043554514371
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -557.009547062369
Vee = 149.651686463993
Vecp = 0.000000000000000E+000
T = 153.973053749466
State 2
---------
Vnn = 99.4498196070447
Ven = -556.880133537306
Vee = 149.581620960453
Vecp = 0.000000000000000E+000
T = 153.915281402955
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3529 -154.23118145
-0.4180 -154.22915829
-0.5060 -154.30141374
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.3425 -154.23466902 -0.00348757 -0.09490165
-0.4043 -154.23520359 -0.00604530 -0.16450097
-0.5341 -154.21693144 0.08448229 2.29888121
=========== =================== =================== ===================
* Number of unique alpha determinants 3246
* Number of unique beta determinants 3246
* Saved determinants 12064
.. >>>>> [ RES MEM : 3.733574 GB ] [ VIRT MEM : 9.385761 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 67.173319 s ] [ CPU TIME: 4308.425971 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 16
* Number of determinants 12064
* Number of threads for diagonalization 72
* Memory(Gb) 0.7938596233725548E-01
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
0 -153.9349872419 0.000000 0.299E-01 -153.9334115668 2.000000 0.293E-01
1 -154.0069854569 0.000392 0.561E-03 -154.0051235182 1.999990 0.401E-03
2 -154.0079653038 0.000006 0.137E-04 -154.0059810409 2.000000 0.115E-04
3 -154.0079941046 0.000000 0.809E-06 -154.0060057653 2.000000 0.605E-06
4 -154.0079956625 0.000000 0.462E-07 -154.0060069582 2.000000 0.318E-07
5 -154.0079957542 0.000000 0.431E-08 -154.0060070234 2.000000 0.219E-08
6 -154.0079957619 0.000000 0.655E-09 -154.0060070274 2.000000 0.249E-09
7 -154.0079957634 0.000000 0.107E-09 -154.0060070280 2.000000 0.381E-10
8 -154.0079957637 0.000000 0.984E-11 -154.0060070281 2.000000 0.434E-11
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 3.804279 GB ] [ VIRT MEM : 9.756851 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 67.657698 s ] [ CPU TIME: 4343.163345 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.782749 GB ] [ VIRT MEM : 9.721687 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 67.660791 s ] [ CPU TIME: 4343.386188 s ] <<<<< ..
* Energy of state 1 -154.0079957636993
* S^2 of state 1 0.3393195217528642E-11
* Energy of state 2 -154.0060070280718
* S^2 of state 2 1.999999988634503
* Saved determinants 12064
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 3.782749 GB ] [ VIRT MEM : 9.721687 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 68.040435 s ] [ CPU TIME: 4360.167049 s ] <<<<< ..
* Number of generators 12013
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.009540 1.000000
.. >>>>> [ RES MEM : 3.755318 GB ] [ VIRT MEM : 9.693817 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 68.050591 s ] [ CPU TIME: 4360.896548 s ] <<<<< ..
* Number of selectors 12013
* pt2_n_tasks_max 2
* PT2 Energy denominator -154.0079957636993
* PT2 Energy denominator -154.0060070280718
.. >>>>> [ RES MEM : 3.758083 GB ] [ VIRT MEM : 9.697552 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 68.058628 s ] [ CPU TIME: 4361.473544 s ] <<<<< ..
* Number of generators 11907
* Number of comb teeth 99
.. >>>>> [ RES MEM : 3.754585 GB ] [ VIRT MEM : 9.693817 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 68.061599 s ] [ CPU TIME: 4361.686770 s ] <<<<< ..
* Number of selectors 11907
* pt2_n_tasks_max 2
* Number of tasks 12174
* Number of fragmented tasks 267
* Number of threads for PT2 72
* Memory (Gb) 0.1505914400890470
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -154.239795 0.646E-03 0.859253 0.332E-02 0.066326 0.142E-03 6.9838
5 -154.239279 0.713E-03 0.856911 0.279E-02 0.066203 0.209E-03 8.7782
6 -154.239759 0.689E-03 0.858359 0.252E-02 0.066356 0.211E-03 10.2105
7 -154.239975 0.591E-03 0.859072 0.218E-02 0.066422 0.179E-03 11.5020
8 -154.239681 0.579E-03 0.857891 0.219E-02 0.066346 0.169E-03 13.2352
12 -154.239644 0.277E-03 0.857473 0.121E-02 0.066347 0.782E-04 14.6464
13 -154.239764 0.289E-03 0.857983 0.128E-02 0.066377 0.760E-04 15.9121
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 3.914989 GB ] [ VIRT MEM : 9.862640 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 84.310406 s ] [ CPU TIME: 5512.954492 s ] <<<<< ..
* Number of generators 11960
* Number of comb teeth 100
.. >>>>> [ RES MEM : 3.914989 GB ] [ VIRT MEM : 9.862640 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 84.313958 s ] [ CPU TIME: 5513.206469 s ] <<<<< ..
* Number of selectors 11960
* pt2_n_tasks_max 2
* Number of tasks 12262
* Number of fragmented tasks 302
* Number of threads for PT2 72
* Memory (Gb) 0.1505956694483757
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -154.232733 0.632E-03 0.847513 0.228E-02 0.064815 0.210E-03 7.1173
5 -154.232483 0.268E-03 0.846450 0.109E-02 0.064768 0.841E-04 9.4809
6 -154.232398 0.245E-03 0.845602 0.129E-02 0.064775 0.733E-04 11.3675
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
6.637690784210272E-002 4.294057801514608E-005
4.294057801514608E-005 6.477503813854908E-002
-------
.. >>>>> [ RES MEM : 3.916172 GB ] [ VIRT MEM : 9.860600 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 95.749042 s ] [ CPU TIME: 6324.186103 s ] <<<<< ..
* Number of generators 12013
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.009540 1.000000
.. >>>>> [ RES MEM : 3.916172 GB ] [ VIRT MEM : 9.860600 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 95.751255 s ] [ CPU TIME: 6324.345472 s ] <<<<< ..
* Number of selectors 12013
* pt2_n_tasks_max 2
Using 1/c_max^2 weight in selection
# Total weight 1.009540 1.000000
* Correlation ratio 0.6500381456335819
Summary at N_det = 12064
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.00799576 -154.00600703
# Excit. (au) 0.00000000 0.00198874
# Excit. (eV) 0.00000000 0.05411627
# PT2 -0.23176856 0.00028908 -0.22639069 0.00024455
# rPT2 -0.21734207 0.00027109 -0.21261833 0.00022967
#
# E+PT2 -154.23976432 0.00028908 -154.23239772 0.00024455
# E+rPT2 -154.22533783 0.00027109 -154.21862536 0.00022967
# Excit. (au) 0.00000000 0.00040882 0.00736660 0.00037865
# Excit. (eV) 0.00000000 0.01112469 0.20045560 0.01030353
# ============ ============================= =============================
N_det = 12064
N_states = 2
N_cfg = 1275
* State 1
< S^2 > = 3.393195217528642E-012
E = -154.007995763699
Variance = 0.857983090995101 +/- 1.281022649732046E-003
PT norm = 0.257637163161883 +/- 1.474726304314748E-004
PT2 = -0.231768559341637 +/- 2.890825690423836E-004
rPT2 = -0.217342065115268 +/- 2.710885493829427E-004
E+PT2 = -154.239764323041 +/- 2.890825690423836E-004
E+rPT2 = -154.225337828815 +/- 2.710885493829427E-004
* State 2
< S^2 > = 1.99999998863450
E = -154.006007028072
Variance = 0.845602125299135 +/- 1.291888662211326E-003
PT norm = 0.254509406778117 +/- 1.439942671054542E-004
PT2 = -0.226390690359717 +/- 2.445508881853044E-004
rPT2 = -0.212618329929574 +/- 2.296737615232142E-004
E+PT2 = -154.232397718432 +/- 2.445508881853044E-004
E+rPT2 = -154.218625358001 +/- 2.296737615232142E-004
-----
Variational Energy difference (au | eV)
Delta E = 1.988735627463711E-003 5.411627397361559E-002
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 7.366604609392507E-003 0.200455599925867
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 6.712470813164950E-003 0.182655705740235
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.975742713901
Vee = 149.524351988439
Vecp = 0.000000000000000E+000
T = 153.993575354718
State 2
---------
Vnn = 99.4498196070447
Ven = -556.872779270185
Vee = 149.471183923752
Vecp = 0.000000000000000E+000
T = 153.945768711317
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2829 -154.24999209
-0.3529 -154.24168037
-0.4180 -154.23738508
-0.5060 -154.27819454
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.2748 -154.25414719 -0.00415511 -0.11306626
-0.3425 -154.24539333 -0.00371296 -0.10103493
-0.4043 -154.24236850 -0.00498342 -0.13560590
-0.5341 -154.22768538 0.05050916 1.37442488
=========== =================== =================== ===================
* Number of unique alpha determinants 6776
* Number of unique beta determinants 6776
* Saved determinants 29128
.. >>>>> [ RES MEM : 3.926659 GB ] [ VIRT MEM : 9.865444 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 96.496659 s ] [ CPU TIME: 6359.139398 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 16
* Number of determinants 29128
* Number of threads for diagonalization 72
* Memory(Gb) 0.1854209341108799
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
0 -154.0079816962 0.000006 0.216E-01 -154.0060070281 2.000000 0.211E-01
1 -154.0703003877 0.000027 0.336E-03 -154.0676728865 2.000002 0.329E-03
2 -154.0711435958 0.000001 0.125E-04 -154.0685079531 2.000000 0.118E-04
3 -154.0711719503 0.000000 0.688E-06 -154.0685357061 2.000000 0.613E-06
4 -154.0711734334 0.000000 0.446E-07 -154.0685370718 2.000000 0.350E-07
5 -154.0711735309 0.000000 0.327E-08 -154.0685371477 2.000000 0.215E-08
6 -154.0711735380 0.000000 0.296E-09 -154.0685371523 2.000000 0.165E-09
7 -154.0711735386 0.000000 0.397E-10 -154.0685371526 2.000000 0.175E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 4.051884 GB ] [ VIRT MEM : 10.165550 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 97.692442 s ] [ CPU TIME: 6444.548299 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.005074 GB ] [ VIRT MEM : 10.082047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 97.698543 s ] [ CPU TIME: 6444.987169 s ] <<<<< ..
* Energy of state 1 -154.0711735386145
* S^2 of state 1 0.1726895738774451E-10
* Energy of state 2 -154.0685371526484
* S^2 of state 2 1.999999927116594
* Saved determinants 29128
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 3.945641 GB ] [ VIRT MEM : 10.020725 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 98.655973 s ] [ CPU TIME: 6485.469709 s ] <<<<< ..
* Number of generators 29034
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.010368 1.000000
.. >>>>> [ RES MEM : 3.945641 GB ] [ VIRT MEM : 10.020725 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 98.666768 s ] [ CPU TIME: 6486.245205 s ] <<<<< ..
* Number of selectors 29034
* pt2_n_tasks_max 3
* PT2 Energy denominator -154.0711735386145
* PT2 Energy denominator -154.0685371526484
.. >>>>> [ RES MEM : 3.957153 GB ] [ VIRT MEM : 10.031113 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 98.684604 s ] [ CPU TIME: 6487.525956 s ] <<<<< ..
* Number of generators 28788
* Number of comb teeth 100
.. >>>>> [ RES MEM : 3.957153 GB ] [ VIRT MEM : 10.031113 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 98.686858 s ] [ CPU TIME: 6487.687969 s ] <<<<< ..
* Number of selectors 28788
* pt2_n_tasks_max 3
* Number of tasks 29448
* Number of fragmented tasks 330
* Number of threads for PT2 72
* Memory (Gb) 0.3386478228867054
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -154.239203 0.108E-02 0.687164 0.242E-02 0.043556 0.448E-03 9.3030
4 -154.239113 0.719E-03 0.685632 0.254E-02 0.043583 0.296E-03 10.4577
5 -154.238733 0.631E-03 0.684332 0.245E-02 0.043470 0.243E-03 12.2808
6 -154.238539 0.536E-03 0.683277 0.232E-02 0.043436 0.197E-03 13.4275
7 -154.238543 0.503E-03 0.683164 0.204E-02 0.043436 0.175E-03 15.1407
9 -154.238250 0.530E-03 0.682398 0.180E-02 0.043349 0.180E-03 17.7005
11 -154.238140 0.445E-03 0.681988 0.169E-02 0.043313 0.142E-03 20.1075
14 -154.238545 0.475E-03 0.683764 0.169E-02 0.043411 0.145E-03 22.2207
16 -154.238581 0.464E-03 0.683961 0.175E-02 0.043424 0.134E-03 23.2397
17 -154.238690 0.449E-03 0.684361 0.169E-02 0.043455 0.130E-03 24.9692
19 -154.238430 0.405E-03 0.683586 0.155E-02 0.043374 0.115E-03 27.1791
20 -154.238447 0.342E-03 0.683510 0.126E-02 0.043384 0.100E-03 28.7723
24 -154.238340 0.297E-03 0.683526 0.107E-02 0.043332 0.909E-04 30.5247
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 4.394699 GB ] [ VIRT MEM : 10.480682 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 130.928386 s ] [ CPU TIME: 8772.718424 s ] <<<<< ..
* Number of generators 28839
* Number of comb teeth 100
.. >>>>> [ RES MEM : 4.394699 GB ] [ VIRT MEM : 10.480682 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 130.930654 s ] [ CPU TIME: 8772.879407 s ] <<<<< ..
* Number of selectors 28839
* pt2_n_tasks_max 3
* Number of tasks 29495
* Number of fragmented tasks 328
* Number of threads for PT2 72
* Memory (Gb) 0.3386518639698625
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -154.230850 0.595E-03 0.666131 0.400E-02 0.041965 0.645E-04 9.2119
4 -154.231256 0.638E-03 0.668637 0.392E-02 0.042034 0.103E-03 10.5859
6 -154.231355 0.421E-03 0.669509 0.257E-02 0.042039 0.692E-04 12.8972
7 -154.231862 0.617E-03 0.672017 0.331E-02 0.042139 0.117E-03 14.1600
8 -154.232116 0.595E-03 0.672964 0.303E-02 0.042206 0.120E-03 17.0644
11 -154.232423 0.419E-03 0.674425 0.210E-02 0.042269 0.860E-04 21.3121
15 -154.232478 0.352E-03 0.674567 0.170E-02 0.042289 0.761E-04 22.3505
18 -154.232757 0.365E-03 0.675827 0.164E-02 0.042350 0.846E-04 23.9958
19 -154.232707 0.349E-03 0.675508 0.158E-02 0.042344 0.802E-04 26.9786
23 -154.232647 0.292E-03 0.675194 0.134E-02 0.042331 0.664E-04 28.5037
24 -154.232638 0.279E-03 0.675148 0.128E-02 0.042330 0.636E-04 32.2977
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
4.329628507241225E-002 2.418362503322044E-004
2.418362503322044E-004 4.233047088310788E-002
-------
.. >>>>> [ RES MEM : 4.408482 GB ] [ VIRT MEM : 10.492153 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 163.497384 s ] [ CPU TIME: 11084.960273 s ] <<<<< ..
* Number of generators 29034
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.010368 1.000000
.. >>>>> [ RES MEM : 4.408482 GB ] [ VIRT MEM : 10.492153 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 163.521362 s ] [ CPU TIME: 11086.658912 s ] <<<<< ..
* Number of selectors 29034
* pt2_n_tasks_max 3
Using 1/c_max^2 weight in selection
# Total weight 1.010368 1.000000
* Correlation ratio 0.7446026722298759
Summary at N_det = 29128
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.07117354 -154.06853715
# Excit. (au) 0.00000000 0.00263639
# Excit. (eV) 0.00000000 0.07173974
# PT2 -0.16707265 0.00024331 -0.16410107 0.00027911
# rPT2 -0.16013922 0.00023321 -0.15743670 0.00026777
#
# E+PT2 -154.23824619 0.00024331 -154.23263822 0.00027911
# E+rPT2 -154.23131276 0.00023321 -154.22597385 0.00026777
# Excit. (au) 0.00000000 0.00034409 0.00560797 0.00037027
# Excit. (eV) 0.00000000 0.00936304 0.15260072 0.01007554
# ============ ============================= =============================
N_det = 29128
N_states = 2
N_cfg = 2632
* State 1
< S^2 > = 1.726895738774451E-011
E = -154.071173538615
Variance = 0.683392536253281 +/- 9.129536628440148E-004
PT norm = 0.208077593874046 +/- 1.768638642591293E-004
PT2 = -0.167072651044501 +/- 2.433050133284302E-004
rPT2 = -0.160139217818555 +/- 2.332079743881605E-004
E+PT2 = -154.238246189659 +/- 2.433050133284302E-004
E+rPT2 = -154.231312756433 +/- 2.332079743881605E-004
* State 2
< S^2 > = 1.99999992711659
E = -154.068537152648
Variance = 0.675147868837841 +/- 1.279821686635880E-003
PT norm = 0.205743701928171 +/- 1.545465639146966E-004
PT2 = -0.164101065983558 +/- 2.791090442082145E-004
rPT2 = -0.157436696486983 +/- 2.677740428827157E-004
E+PT2 = -154.232638218632 +/- 2.791090442082145E-004
E+rPT2 = -154.225973849135 +/- 2.677740428827157E-004
-----
Variational Energy difference (au | eV)
Delta E = 2.636385966155785E-003 7.173974422464308E-002
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 5.607971027090153E-003 0.152600723971114
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 5.338907297740531E-003 0.145279124109991
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.899036979894
Vee = 149.382904010931
Vecp = 0.000000000000000E+000
T = 153.995139823304
State 2
---------
Vnn = 99.4498196070447
Ven = -556.814285986240
Vee = 149.342274646025
Vecp = 0.000000000000000E+000
T = 153.953654580523
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2173 -154.24803955
-0.2829 -154.24892171
-0.3529 -154.24479243
-0.4180 -154.24149038
-0.5060 -154.26681179
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.2126 -154.24693956 0.00109999 0.02993227
-0.2748 -154.25017041 -0.00124870 -0.03397885
-0.3425 -154.24678742 -0.00199499 -0.05428655
-0.4043 -154.24465291 -0.00316253 -0.08605690
-0.5341 -154.23404889 0.03276290 0.89152438
=========== =================== =================== ===================
* Number of unique alpha determinants 14313
* Number of unique beta determinants 14313
* Saved determinants 70328
.. >>>>> [ RES MEM : 4.413185 GB ] [ VIRT MEM : 10.483677 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 164.947798 s ] [ CPU TIME: 11149.246062 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 16
* Number of determinants 70328
* Number of threads for diagonalization 72
* Memory(Gb) 0.4385232701897621
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
0 -154.0711735385 0.000000 0.142E-01 -154.0685371526 2.000000 0.136E-01
1 -154.1170294301 0.000049 0.308E-03 -154.1133573678 2.000000 0.269E-03
2 -154.1178263251 0.000002 0.120E-04 -154.1141266757 2.000000 0.117E-04
3 -154.1178563718 0.000000 0.817E-06 -154.1141563409 2.000000 0.827E-06
4 -154.1178581730 0.000000 0.533E-07 -154.1141581845 2.000000 0.574E-07
5 -154.1178583022 0.000000 0.408E-08 -154.1141583240 2.000000 0.441E-08
6 -154.1178583123 0.000000 0.393E-09 -154.1141583349 2.000000 0.384E-09
7 -154.1178583132 -0.000000 0.442E-10 -154.1141583359 2.000000 0.361E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 4.709930 GB ] [ VIRT MEM : 10.871891 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 168.086468 s ] [ CPU TIME: 11367.546405 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.462799 GB ] [ VIRT MEM : 10.535942 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 168.113359 s ] [ CPU TIME: 11369.478453 s ] <<<<< ..
* Energy of state 1 -154.1178583132123
* S^2 of state 1 -0.5975862588862475E-10
* Energy of state 2 -154.1141583358624
* S^2 of state 2 1.999999989383457
* Saved determinants 70328
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 4.414291 GB ] [ VIRT MEM : 10.483677 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 169.385441 s ] [ CPU TIME: 11414.401776 s ] <<<<< ..
* Number of generators 70057
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.011609 1.000000
.. >>>>> [ RES MEM : 4.414291 GB ] [ VIRT MEM : 10.483677 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 169.408788 s ] [ CPU TIME: 11416.055591 s ] <<<<< ..
* Number of selectors 70057
* pt2_n_tasks_max 8
* PT2 Energy denominator -154.1178583132123
* PT2 Energy denominator -154.1141583358624
.. >>>>> [ RES MEM : 4.438099 GB ] [ VIRT MEM : 10.506779 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 169.484712 s ] [ CPU TIME: 11421.432775 s ] <<<<< ..
* Number of generators 69395
* Number of comb teeth 100
.. >>>>> [ RES MEM : 4.438099 GB ] [ VIRT MEM : 10.506779 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 169.489637 s ] [ CPU TIME: 11421.781877 s ] <<<<< ..
* Number of selectors 69395
* pt2_n_tasks_max 7
* Number of tasks 77039
* Number of fragmented tasks 5659
* Number of threads for PT2 72
* Memory (Gb) 0.7927593948319555
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -154.239295 0.112E-02 0.543701 0.431E-02 0.028747 0.330E-03 12.4440
4 -154.239454 0.659E-03 0.542726 0.277E-02 0.028861 0.227E-03 15.1928
5 -154.239798 0.578E-03 0.543672 0.230E-02 0.028964 0.195E-03 17.2310
6 -154.239290 0.642E-03 0.541068 0.317E-02 0.028862 0.174E-03 20.0520
7 -154.239653 0.658E-03 0.542354 0.297E-02 0.028960 0.178E-03 21.7329
8 -154.239261 0.685E-03 0.540690 0.317E-02 0.028863 0.169E-03 25.0109
9 -154.239338 0.603E-03 0.540774 0.279E-02 0.028891 0.150E-03 26.7794
10 -154.239409 0.574E-03 0.541103 0.256E-02 0.028905 0.143E-03 27.8107
11 -154.239398 0.479E-03 0.541151 0.227E-02 0.028896 0.111E-03 29.3248
12 -154.239628 0.482E-03 0.542181 0.222E-02 0.028947 0.112E-03 30.7455
13 -154.239433 0.431E-03 0.541456 0.209E-02 0.028895 0.932E-04 32.1342
14 -154.239355 0.446E-03 0.540933 0.213E-02 0.028887 0.988E-04 33.8968
15 -154.239327 0.415E-03 0.540944 0.202E-02 0.028875 0.905E-04 36.0647
18 -154.239500 0.377E-03 0.541803 0.188E-02 0.028911 0.806E-04 40.2836
19 -154.239625 0.393E-03 0.542242 0.191E-02 0.028948 0.863E-04 41.6180
21 -154.239732 0.378E-03 0.542888 0.188E-02 0.028965 0.812E-04 45.7130
24 -154.239535 0.359E-03 0.542227 0.170E-02 0.028910 0.809E-04 47.2657
26 -154.239498 0.333E-03 0.542167 0.153E-02 0.028898 0.784E-04 48.4819
27 -154.239487 0.321E-03 0.542217 0.147E-02 0.028892 0.757E-04 53.0778
29 -154.239439 0.276E-03 0.542144 0.135E-02 0.028874 0.609E-04 54.7206
31 -154.239486 0.246E-03 0.542465 0.126E-02 0.028881 0.517E-04 56.7774
32 -154.239437 0.243E-03 0.542335 0.123E-02 0.028866 0.523E-04 58.4881
34 -154.239383 0.256E-03 0.542003 0.133E-02 0.028858 0.536E-04 62.4872
37 -154.239437 0.252E-03 0.542249 0.127E-02 0.028869 0.534E-04 63.8578
39 -154.239514 0.235E-03 0.542754 0.121E-02 0.028880 0.487E-04 66.3646
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 5.500565 GB ] [ VIRT MEM : 11.600986 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 237.106816 s ] [ CPU TIME: 16210.918219 s ] <<<<< ..
* Number of generators 69398
* Number of comb teeth 100
.. >>>>> [ RES MEM : 5.500565 GB ] [ VIRT MEM : 11.600986 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 237.109743 s ] [ CPU TIME: 16211.128711 s ] <<<<< ..
* Number of selectors 69398
* pt2_n_tasks_max 7
* Number of tasks 76617
* Number of fragmented tasks 5399
* Number of threads for PT2 72
* Memory (Gb) 0.7927596325427294
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -154.233069 0.916E-03 0.533469 0.591E-02 0.028087 0.120E-03 12.9702
4 -154.233167 0.585E-03 0.534267 0.375E-02 0.028086 0.811E-04 14.7982
5 -154.233373 0.395E-03 0.535211 0.268E-02 0.028143 0.544E-04 16.4018
6 -154.233724 0.484E-03 0.536825 0.272E-02 0.028214 0.885E-04 19.0876
7 -154.233581 0.414E-03 0.536533 0.224E-02 0.028169 0.813E-04 21.0282
8 -154.233361 0.496E-03 0.535304 0.273E-02 0.028129 0.912E-04 24.0198
9 -154.233414 0.491E-03 0.535460 0.262E-02 0.028144 0.947E-04 25.4645
10 -154.233421 0.433E-03 0.535361 0.234E-02 0.028151 0.824E-04 28.0898
13 -154.233670 0.400E-03 0.536705 0.226E-02 0.028191 0.757E-04 31.2066
14 -154.233847 0.383E-03 0.537392 0.209E-02 0.028239 0.765E-04 32.8252
17 -154.234065 0.346E-03 0.538207 0.173E-02 0.028292 0.759E-04 35.5658
19 -154.233795 0.365E-03 0.536691 0.180E-02 0.028240 0.802E-04 39.5060
21 -154.233535 0.369E-03 0.534975 0.192E-02 0.028206 0.776E-04 42.4993
24 -154.233401 0.305E-03 0.534260 0.161E-02 0.028181 0.643E-04 45.6012
27 -154.233379 0.287E-03 0.534114 0.150E-02 0.028177 0.602E-04 49.4313
28 -154.233384 0.276E-03 0.534016 0.145E-02 0.028185 0.584E-04 52.1652
30 -154.233502 0.279E-03 0.534457 0.144E-02 0.028216 0.598E-04 54.9908
32 -154.233472 0.249E-03 0.534116 0.130E-02 0.028217 0.528E-04 56.9543
33 -154.233421 0.247E-03 0.533681 0.133E-02 0.028214 0.513E-04 59.1360
35 -154.233409 0.229E-03 0.533626 0.127E-02 0.028212 0.455E-04 60.8886
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
2.889410342719304E-002 -1.602421750895170E-004
-1.602421750895170E-004 2.821963594486403E-002
-------
.. >>>>> [ RES MEM : 5.787415 GB ] [ VIRT MEM : 11.875053 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 299.160764 s ] [ CPU TIME: 20602.933420 s ] <<<<< ..
* Number of generators 70057
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.011609 1.000000
.. >>>>> [ RES MEM : 5.787415 GB ] [ VIRT MEM : 11.875053 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 299.163384 s ] [ CPU TIME: 20603.119380 s ] <<<<< ..
* Number of selectors 70057
* pt2_n_tasks_max 8
Using 1/c_max^2 weight in selection
# Total weight 1.011609 1.000000
* Correlation ratio 0.8127851351829465
Summary at N_det = 70328
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.11785831 -154.11415834
# Excit. (au) 0.00000000 0.00369998
# Excit. (eV) 0.00000000 0.10068155
# PT2 -0.12171135 0.00023548 -0.11929806 0.00022802
# rPT2 -0.11829337 0.00022886 -0.11602391 0.00022176
#
# E+PT2 -154.23956967 0.00023548 -154.23345639 0.00022802
# E+rPT2 -154.23615169 0.00022886 -154.23018224 0.00022176
# Excit. (au) 0.00000000 0.00033301 0.00611327 0.00032778
# Excit. (eV) 0.00000000 0.00906174 0.16635070 0.00891942
# ============ ============================= =============================
N_det = 70328
N_states = 2
N_cfg = 5608
* State 1
< S^2 > = -5.975862588862475E-011
E = -154.117858313212
Variance = 0.542950021733811 +/- 1.196425011373268E-003
PT norm = 0.169982656254081 +/- 1.456552556091887E-004
PT2 = -0.121711354448600 +/- 2.354754592454135E-004
rPT2 = -0.118293373480503 +/- 2.288626773747239E-004
E+PT2 = -154.239569667661 +/- 2.354754592454135E-004
E+rPT2 = -154.236151686693 +/- 2.288626773747239E-004
* State 2
< S^2 > = 1.99999998938346
E = -154.114158335862
Variance = 0.533908232828765 +/- 1.264845207752807E-003
PT norm = 0.167987011238560 +/- 1.333279544862333E-004
PT2 = -0.119298058617041 +/- 2.280190707423400E-004
rPT2 = -0.116023906222540 +/- 2.217610545171177E-004
E+PT2 = -154.233456394479 +/- 2.280190707423400E-004
E+rPT2 = -154.230182242085 +/- 2.217610545171177E-004
-----
Variational Energy difference (au | eV)
Delta E = 3.699977349810979E-003 0.100681551229562
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 6.113273181362150E-003 0.166350701314716
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 5.969444607768312E-003 0.162436924950301
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.839466094567
Vee = 149.272050126436
Vecp = 0.000000000000000E+000
T = 153.999738047874
State 2
---------
Vnn = 99.4498196070447
Ven = -556.763129678683
Vee = 149.237271203073
Vecp = 0.000000000000000E+000
T = 153.961880532702
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1601 -154.24983078
-0.2173 -154.24893027
-0.2829 -154.24912361
-0.3529 -154.24645671
-0.4180 -154.24392569
-0.5060 -154.26114629
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.1574 -154.24197266 0.00785812 0.21383048
-0.2126 -154.24443070 0.00449957 0.12243967
-0.2748 -154.24717376 0.00194985 0.05305804
-0.3425 -154.24586102 0.00059569 0.01620968
-0.4043 -154.24462857 -0.00070288 -0.01912625
-0.5341 -154.23706953 0.02407676 0.65516226
=========== =================== =================== ===================
* Number of unique alpha determinants 30528
* Number of unique beta determinants 30528
* Saved determinants 169480
.. >>>>> [ RES MEM : 5.883350 GB ] [ VIRT MEM : 11.946358 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 330.345812 s ] [ CPU TIME: 20728.210053 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 16
* Number of determinants 169480
* Number of threads for diagonalization 72
* Memory(Gb) 1.041957352310419
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
0 -154.1174656852 0.000172 0.782E-02 -154.1137564710 2.000008 0.735E-02
1 -154.1444564512 0.000008 0.204E-03 -154.1395299394 2.000001 0.217E-03
2 -154.1450744781 0.000001 0.126E-04 -154.1401694651 2.000000 0.140E-04
3 -154.1451079320 0.000000 0.117E-05 -154.1402060342 2.000000 0.132E-05
4 -154.1451109085 0.000000 0.132E-06 -154.1402094845 2.000000 0.148E-06
5 -154.1451112450 0.000000 0.150E-07 -154.1402098730 2.000000 0.159E-07
6 -154.1451112835 0.000000 0.167E-08 -154.1402099147 2.000000 0.156E-08
7 -154.1451112878 -0.000000 0.167E-09 -154.1402099189 2.000000 0.154E-09
8 -154.1451112883 -0.000000 0.162E-10 -154.1402099193 2.000000 0.164E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 6.723679 GB ] [ VIRT MEM : 12.701469 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 602.694778 s ] [ CPU TIME: 21341.555725 s ] <<<<< ..
.. >>>>> [ RES MEM : 6.097527 GB ] [ VIRT MEM : 11.891888 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 602.760983 s ] [ CPU TIME: 21346.311392 s ] <<<<< ..
* Energy of state 1 -154.1451112882640
* S^2 of state 1 -0.5625528308109947E-10
* Energy of state 2 -154.1402099193147
* S^2 of state 2 1.999999965241544
* Saved determinants 169480
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 5.923958 GB ] [ VIRT MEM : 11.710316 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 605.566248 s ] [ CPU TIME: 21409.144474 s ] <<<<< ..
* Number of generators 168604
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.012680 1.000000
.. >>>>> [ RES MEM : 5.928802 GB ] [ VIRT MEM : 11.716209 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 605.623283 s ] [ CPU TIME: 21413.240426 s ] <<<<< ..
* Number of selectors 168604
* pt2_n_tasks_max 17
* PT2 Energy denominator -154.1451112882640
* PT2 Energy denominator -154.1402099193147
.. >>>>> [ RES MEM : 5.978695 GB ] [ VIRT MEM : 11.767925 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 605.729554 s ] [ CPU TIME: 21420.866713 s ] <<<<< ..
* Number of generators 166175
* Number of comb teeth 100
.. >>>>> [ RES MEM : 5.978695 GB ] [ VIRT MEM : 11.767925 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 605.734183 s ] [ CPU TIME: 21421.198894 s ] <<<<< ..
* Number of selectors 166175
* pt2_n_tasks_max 17
* Number of tasks 193005
* Number of fragmented tasks 7093
* Number of threads for PT2 72
* Memory (Gb) 1.885567680932581
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -154.241011 0.999E-03 0.455730 0.774E-02 0.021284 0.101E-03 24.0594
4 -154.240830 0.684E-03 0.454955 0.521E-02 0.021241 0.768E-04 29.8279
5 -154.240717 0.598E-03 0.455675 0.426E-02 0.021162 0.115E-03 34.5850
6 -154.240980 0.562E-03 0.456694 0.345E-02 0.021229 0.124E-03 40.0506
7 -154.241091 0.485E-03 0.457690 0.307E-02 0.021239 0.104E-03 43.4672
8 -154.241235 0.438E-03 0.458891 0.286E-02 0.021248 0.884E-04 48.4527
9 -154.241229 0.391E-03 0.458401 0.248E-02 0.021268 0.833E-04 53.1361
10 -154.241289 0.360E-03 0.458389 0.222E-02 0.021298 0.833E-04 54.3257
11 -154.241315 0.344E-03 0.458260 0.211E-02 0.021313 0.795E-04 58.2928
12 -154.241058 0.445E-03 0.457067 0.247E-02 0.021254 0.986E-04 59.7266
13 -154.240975 0.409E-03 0.456403 0.234E-02 0.021246 0.850E-04 61.7541
14 -154.240984 0.388E-03 0.456274 0.222E-02 0.021257 0.814E-04 64.8000
15 -154.241026 0.363E-03 0.456401 0.207E-02 0.021268 0.765E-04 67.7303
17 -154.241059 0.313E-03 0.456317 0.177E-02 0.021287 0.641E-04 69.5803
18 -154.241046 0.295E-03 0.456345 0.166E-02 0.021283 0.605E-04 72.8384
19 -154.240850 0.322E-03 0.455466 0.168E-02 0.021237 0.710E-04 76.5818
20 -154.240796 0.310E-03 0.455216 0.162E-02 0.021224 0.686E-04 82.8494
23 -154.240696 0.269E-03 0.454739 0.144E-02 0.021205 0.579E-04 84.2810
24 -154.240751 0.264E-03 0.454968 0.140E-02 0.021217 0.569E-04 86.4430
25 -154.240689 0.254E-03 0.454748 0.131E-02 0.021199 0.576E-04 87.9371
26 -154.240659 0.246E-03 0.454565 0.127E-02 0.021194 0.556E-04 90.0415
27 -154.240673 0.237E-03 0.454679 0.123E-02 0.021196 0.535E-04 92.0578
28 -154.240604 0.239E-03 0.454333 0.123E-02 0.021182 0.533E-04 95.0309
29 -154.240588 0.231E-03 0.454128 0.121E-02 0.021184 0.514E-04 97.9067
30 -154.240596 0.235E-03 0.454022 0.119E-02 0.021193 0.522E-04 103.2791
32 -154.240535 0.231E-03 0.453628 0.118E-02 0.021183 0.504E-04 105.7948
33 -154.240535 0.225E-03 0.453609 0.116E-02 0.021184 0.497E-04 107.4168
34 -154.240511 0.219E-03 0.453588 0.112E-02 0.021174 0.492E-04 110.2847
35 -154.240498 0.213E-03 0.453499 0.109E-02 0.021173 0.477E-04 112.0871
36 -154.240509 0.204E-03 0.453423 0.105E-02 0.021180 0.461E-04 113.3838
37 -154.240435 0.212E-03 0.453058 0.109E-02 0.021164 0.476E-04 115.5979
39 -154.240424 0.204E-03 0.452957 0.105E-02 0.021164 0.456E-04 117.5322
41 -154.240447 0.191E-03 0.452964 0.100E-02 0.021172 0.422E-04 121.2624
42 -154.240472 0.188E-03 0.453112 0.990E-03 0.021176 0.414E-04 123.6708
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 8.578659 GB ] [ VIRT MEM : 14.661652 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 731.397272 s ] [ CPU TIME: 30284.240262 s ] <<<<< ..
* Number of generators 166133
* Number of comb teeth 100
.. >>>>> [ RES MEM : 8.578659 GB ] [ VIRT MEM : 14.661652 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 731.402178 s ] [ CPU TIME: 30284.586854 s ] <<<<< ..
* Number of selectors 166133
* pt2_n_tasks_max 17
* Number of tasks 191309
* Number of fragmented tasks 6702
* Number of threads for PT2 72
* Memory (Gb) 1.885564352981746
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -154.234858 0.448E-03 0.450938 0.283E-02 0.020968 0.105E-03 28.2378
5 -154.235145 0.517E-03 0.452625 0.279E-02 0.021015 0.107E-03 35.4527
6 -154.234649 0.639E-03 0.449786 0.359E-02 0.020931 0.120E-03 38.4881
7 -154.234437 0.580E-03 0.448460 0.333E-02 0.020898 0.106E-03 43.7159
8 -154.234658 0.515E-03 0.449396 0.278E-02 0.020943 0.988E-04 46.5208
9 -154.234702 0.500E-03 0.449349 0.264E-02 0.020962 0.991E-04 50.7109
10 -154.234908 0.484E-03 0.449961 0.240E-02 0.021023 0.104E-03 52.9103
11 -154.234880 0.448E-03 0.449511 0.227E-02 0.021034 0.959E-04 54.4645
12 -154.234930 0.423E-03 0.449480 0.223E-02 0.021055 0.879E-04 57.8915
13 -154.234913 0.383E-03 0.449897 0.224E-02 0.021031 0.797E-04 59.3793
14 -154.235035 0.357E-03 0.450278 0.203E-02 0.021066 0.771E-04 63.1586
15 -154.235003 0.333E-03 0.450294 0.188E-02 0.021054 0.727E-04 65.4421
17 -154.235103 0.301E-03 0.450640 0.170E-02 0.021082 0.632E-04 67.0238
18 -154.235091 0.284E-03 0.450748 0.161E-02 0.021072 0.605E-04 69.9988
19 -154.235014 0.294E-03 0.450622 0.158E-02 0.021044 0.630E-04 76.8556
20 -154.235003 0.279E-03 0.450841 0.151E-02 0.021031 0.614E-04 80.2595
24 -154.234927 0.243E-03 0.450683 0.126E-02 0.021006 0.556E-04 82.5533
25 -154.234981 0.228E-03 0.451059 0.121E-02 0.021013 0.522E-04 85.0005
26 -154.234948 0.221E-03 0.450897 0.117E-02 0.021004 0.508E-04 88.6877
28 -154.235098 0.230E-03 0.451651 0.121E-02 0.021035 0.517E-04 91.6446
29 -154.235061 0.225E-03 0.451460 0.118E-02 0.021027 0.505E-04 94.5636
30 -154.235023 0.222E-03 0.451271 0.113E-02 0.021019 0.507E-04 97.7101
31 -154.235005 0.215E-03 0.451274 0.109E-02 0.021012 0.496E-04 98.7800
32 -154.235034 0.210E-03 0.451500 0.108E-02 0.021014 0.481E-04 101.7652
33 -154.235120 0.215E-03 0.451893 0.111E-02 0.021034 0.478E-04 103.0673
34 -154.235094 0.211E-03 0.451803 0.108E-02 0.021027 0.468E-04 106.6866
35 -154.235061 0.204E-03 0.451647 0.104E-02 0.021021 0.454E-04 107.8632
36 -154.235046 0.199E-03 0.451538 0.101E-02 0.021019 0.441E-04 109.5468
37 -154.235020 0.195E-03 0.451313 0.101E-02 0.021018 0.429E-04 111.6849
39 -154.235040 0.186E-03 0.451458 0.965E-03 0.021022 0.408E-04 113.4834
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
2.117624522026478E-002 -7.610741236935440E-005
-7.610741236935440E-005 2.101712442205317E-002
-------
.. >>>>> [ RES MEM : 7.545929 GB ] [ VIRT MEM : 13.370331 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 847.295428 s ] [ CPU TIME: 38455.769705 s ] <<<<< ..
* Number of generators 168604
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.012680 1.000000
.. >>>>> [ RES MEM : 7.545929 GB ] [ VIRT MEM : 13.370331 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 847.300174 s ] [ CPU TIME: 38456.105109 s ] <<<<< ..
* Number of selectors 168604
* pt2_n_tasks_max 17
Using 1/c_max^2 weight in selection
# Total weight 1.012680 1.000000
* Correlation ratio 0.8527549102183878
Summary at N_det = 169480
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.14511129 -154.14020992
# Excit. (au) 0.00000000 0.00490137
# Excit. (eV) 0.00000000 0.13337309
# PT2 -0.09536056 0.00018769 -0.09481342 0.00017481
# rPT2 -0.09338306 0.00018380 -0.09286173 0.00017121
#
# E+PT2 -154.24047185 0.00018769 -154.23502334 0.00017481
# E+rPT2 -154.23849435 0.00018380 -154.23307165 0.00017121
# Excit. (au) 0.00000000 0.00026544 0.00544851 0.00025649
# Excit. (eV) 0.00000000 0.00722289 0.14826170 0.00697935
# ============ ============================= =============================
N_det = 169480
N_states = 2
N_cfg = 12164
* State 1
< S^2 > = -5.625528308109947E-011
E = -154.145111288264
Variance = 0.453112073644399 +/- 9.898770357344606E-004
PT norm = 0.145520600673117 +/- 1.422478151043422E-004
PT2 = -9.536056483935482E-002 +/- 1.876916623747465E-004
rPT2 = -9.338306221448170E-002 +/- 1.837994795249687E-004
E+PT2 = -154.240471853103 +/- 1.876916623747465E-004
E+rPT2 = -154.238494350478 +/- 1.837994795249687E-004
* State 2
< S^2 > = 1.99999996524154
E = -154.140209919315
Variance = 0.451392590504939 +/- 8.991901712982650E-004
PT norm = 0.144972840291046 +/- 1.377571088841769E-004
PT2 = -9.481341898580070E-002 +/- 1.748057106782509E-004
rPT2 = -9.286173240186334E-002 +/- 1.712074229677584E-004
E+PT2 = -154.235023338301 +/- 1.748057106782509E-004
E+rPT2 = -154.233071651717 +/- 1.712074229677584E-004
-----
Variational Energy difference (au | eV)
Delta E = 4.901368949248308E-003 0.133373094563387
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 5.448514802801008E-003 0.148261697405056
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 5.422698761870307E-003 0.147559206875583
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.809741984121
Vee = 149.198983054277
Vecp = 0.000000000000000E+000
T = 154.015828034535
State 2
---------
Vnn = 99.4498196070447
Ven = -556.730595413592
Vee = 149.164840164365
Vecp = 0.000000000000000E+000
T = 153.975725722868
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1183 -154.24727646
-0.1601 -154.24875650
-0.2173 -154.24862343
-0.2829 -154.24885085
-0.3529 -154.24699161
-0.4180 -154.24503092
-0.5060 -154.25788835
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.1160 -154.24465587 0.00262060 0.07131006
-0.1574 -154.24304489 0.00571161 0.15542081
-0.2126 -154.24422139 0.00440204 0.11978563
-0.2748 -154.24619863 0.00265222 0.07217062
-0.3425 -154.24547232 0.00151929 0.04134203
-0.4043 -154.24462396 0.00040697 0.01107409
-0.5341 -154.23882045 0.01906790 0.51886419
=========== =================== =================== ===================
* Number of unique alpha determinants 62295
* Number of unique beta determinants 62295
* Saved determinants 407592
.. >>>>> [ RES MEM : 6.267616 GB ] [ VIRT MEM : 12.020481 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 950.374327 s ] [ CPU TIME: 38732.829165 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 16
* Number of determinants 407592
* Number of threads for diagonalization 72
* Memory(Gb) 2.469904631376266
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
0 -154.1447194493 0.000203 0.417E-02 -154.1399082848 2.000062 0.392E-02
1 -154.1596115325 0.000013 0.129E-03 -154.1540896525 2.000002 0.142E-03
2 -154.1599869664 0.000001 0.951E-05 -154.1544815529 2.000000 0.105E-04
3 -154.1600128297 0.000000 0.982E-06 -154.1545094645 2.000000 0.108E-05
4 -154.1600154345 0.000000 0.120E-06 -154.1545123226 2.000000 0.133E-06
5 -154.1600157529 0.000000 0.163E-07 -154.1545126732 2.000000 0.176E-07
6 -154.1600157985 0.000000 0.242E-08 -154.1545127230 2.000000 0.270E-08
7 -154.1600158055 0.000000 0.367E-09 -154.1545127307 2.000000 0.410E-09
8 -154.1600158066 0.000000 0.564E-10 -154.1545127319 2.000000 0.625E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 8.121826 GB ] [ VIRT MEM : 14.313995 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1849.395206 s ] [ CPU TIME: 40360.901812 s ] <<<<< ..
.. >>>>> [ RES MEM : 6.615547 GB ] [ VIRT MEM : 12.369160 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1849.541374 s ] [ CPU TIME: 40366.151004 s ] <<<<< ..
* Energy of state 1 -154.1600158065677
* S^2 of state 1 0.2424180435312184E-10
* Energy of state 2 -154.1545127319432
* S^2 of state 2 1.999999953900394
* Saved determinants 407592
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 6.326153 GB ] [ VIRT MEM : 12.076168 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1856.210962 s ] [ CPU TIME: 40479.271911 s ] <<<<< ..
* Number of generators 402096
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.013192 1.000000
.. >>>>> [ RES MEM : 6.337360 GB ] [ VIRT MEM : 12.089928 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1856.377182 s ] [ CPU TIME: 40491.020290 s ] <<<<< ..
* Number of selectors 402096
* pt2_n_tasks_max 41
* PT2 Energy denominator -154.1600158065677
* PT2 Energy denominator -154.1545127319432
.. >>>>> [ RES MEM : 6.457787 GB ] [ VIRT MEM : 12.212132 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1856.667784 s ] [ CPU TIME: 40511.602356 s ] <<<<< ..
* Number of generators 392466
* Number of comb teeth 100
.. >>>>> [ RES MEM : 6.460556 GB ] [ VIRT MEM : 12.215065 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1856.680094 s ] [ CPU TIME: 40512.474169 s ] <<<<< ..
* Number of selectors 392466
* pt2_n_tasks_max 40
* Number of tasks 446228
* Number of fragmented tasks 7876
* Number of threads for PT2 72
* Memory (Gb) 4.509398161694407
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -154.242541 0.775E-03 0.412432 0.356E-02 0.017341 0.168E-03 98.9137
4 -154.242785 0.585E-03 0.413078 0.249E-02 0.017411 0.137E-03 122.8281
5 -154.243199 0.631E-03 0.413622 0.212E-02 0.017566 0.193E-03 135.9826
6 -154.243264 0.532E-03 0.414327 0.201E-02 0.017567 0.158E-03 158.9651
7 -154.243230 0.479E-03 0.413576 0.205E-02 0.017584 0.138E-03 175.4462
8 -154.243101 0.434E-03 0.412507 0.208E-02 0.017574 0.119E-03 196.3488
9 -154.242774 0.563E-03 0.410574 0.296E-02 0.017513 0.133E-03 215.7311
10 -154.242547 0.550E-03 0.409053 0.313E-02 0.017478 0.120E-03 221.9931
11 -154.242464 0.501E-03 0.408480 0.290E-02 0.017471 0.107E-03 230.5111
12 -154.242415 0.473E-03 0.408324 0.270E-02 0.017459 0.102E-03 241.3263
13 -154.242425 0.445E-03 0.408361 0.267E-02 0.017463 0.900E-04 253.3128
14 -154.242295 0.425E-03 0.407736 0.256E-02 0.017436 0.852E-04 263.7263
15 -154.242331 0.397E-03 0.408123 0.242E-02 0.017433 0.792E-04 274.0347
16 -154.242188 0.398E-03 0.407221 0.244E-02 0.017410 0.777E-04 276.1378
17 -154.242036 0.390E-03 0.406500 0.232E-02 0.017375 0.807E-04 280.2464
18 -154.241892 0.395E-03 0.405724 0.232E-02 0.017349 0.804E-04 290.4912
19 -154.241943 0.364E-03 0.406013 0.222E-02 0.017361 0.722E-04 305.9711
20 -154.241948 0.345E-03 0.406036 0.210E-02 0.017362 0.684E-04 320.1202
21 -154.241860 0.340E-03 0.405460 0.208E-02 0.017350 0.662E-04 322.6715
22 -154.241994 0.361E-03 0.406362 0.223E-02 0.017367 0.664E-04 327.7842
23 -154.242078 0.355E-03 0.406808 0.218E-02 0.017384 0.659E-04 332.8238
24 -154.242090 0.326E-03 0.406683 0.198E-02 0.017394 0.640E-04 341.5551
25 -154.242033 0.318E-03 0.406414 0.192E-02 0.017383 0.625E-04 348.2228
26 -154.242062 0.307E-03 0.406775 0.188E-02 0.017379 0.601E-04 349.3504
27 -154.241977 0.298E-03 0.406240 0.182E-02 0.017365 0.586E-04 364.3441
28 -154.242045 0.295E-03 0.406648 0.180E-02 0.017378 0.582E-04 376.9173
29 -154.242143 0.301E-03 0.407282 0.185E-02 0.017392 0.577E-04 388.7992
30 -154.242213 0.299E-03 0.407449 0.179E-02 0.017413 0.597E-04 399.3639
31 -154.242283 0.291E-03 0.407947 0.177E-02 0.017421 0.572E-04 404.6578
32 -154.242204 0.293E-03 0.407481 0.178E-02 0.017407 0.571E-04 415.4062
33 -154.242228 0.285E-03 0.407591 0.172E-02 0.017414 0.557E-04 426.4935
34 -154.242210 0.281E-03 0.407465 0.163E-02 0.017411 0.575E-04 433.3031
35 -154.242144 0.281E-03 0.407164 0.161E-02 0.017396 0.578E-04 438.7711
36 -154.242242 0.290E-03 0.407618 0.163E-02 0.017418 0.603E-04 444.1573
37 -154.242209 0.284E-03 0.407462 0.159E-02 0.017410 0.592E-04 448.4712
38 -154.242146 0.284E-03 0.407195 0.157E-02 0.017395 0.595E-04 451.1119
39 -154.242140 0.269E-03 0.407362 0.149E-02 0.017386 0.566E-04 460.6240
41 -154.242037 0.267E-03 0.406897 0.147E-02 0.017362 0.565E-04 470.9901
42 -154.242014 0.262E-03 0.406791 0.144E-02 0.017357 0.554E-04 479.2573
43 -154.241956 0.253E-03 0.406495 0.139E-02 0.017344 0.529E-04 490.0677
44 -154.241998 0.251E-03 0.406734 0.138E-02 0.017351 0.521E-04 491.6291
45 -154.242046 0.242E-03 0.406948 0.137E-02 0.017363 0.486E-04 497.0542
46 -154.242064 0.238E-03 0.407071 0.135E-02 0.017365 0.476E-04 499.5663
47 -154.242087 0.233E-03 0.407213 0.132E-02 0.017369 0.467E-04 509.6348
48 -154.242117 0.224E-03 0.407307 0.127E-02 0.017377 0.455E-04 512.9643
49 -154.242123 0.220E-03 0.407312 0.124E-02 0.017380 0.446E-04 516.9403
50 -154.242105 0.216E-03 0.407202 0.122E-02 0.017377 0.438E-04 524.0271
51 -154.242117 0.217E-03 0.407125 0.123E-02 0.017385 0.431E-04 527.7951
52 -154.242145 0.214E-03 0.407232 0.121E-02 0.017392 0.428E-04 532.4929
53 -154.242102 0.215E-03 0.407059 0.120E-02 0.017381 0.434E-04 535.1870
54 -154.242132 0.207E-03 0.407264 0.116E-02 0.017384 0.419E-04 541.8299
55 -154.242121 0.204E-03 0.407212 0.114E-02 0.017381 0.413E-04 545.1853
56 -154.242119 0.200E-03 0.407201 0.112E-02 0.017380 0.405E-04 552.3164
58 -154.242136 0.189E-03 0.407297 0.107E-02 0.017382 0.378E-04 553.3610
59 -154.242113 0.188E-03 0.407229 0.105E-02 0.017376 0.377E-04 554.5208
60 -154.242133 0.186E-03 0.407330 0.104E-02 0.017381 0.374E-04 557.9864
61 -154.242148 0.183E-03 0.407431 0.103E-02 0.017384 0.368E-04 560.7494
62 -154.242152 0.180E-03 0.407482 0.101E-02 0.017384 0.362E-04 562.8213
63 -154.242217 0.191E-03 0.407700 0.107E-02 0.017401 0.380E-04 568.8131
65 -154.242223 0.185E-03 0.407743 0.104E-02 0.017402 0.370E-04 571.3483
67 -154.242174 0.183E-03 0.407463 0.102E-02 0.017393 0.365E-04 573.2354
68 -154.242172 0.180E-03 0.407431 0.101E-02 0.017394 0.359E-04 576.6346
69 -154.242161 0.178E-03 0.407320 0.100E-02 0.017393 0.354E-04 579.9876
71 -154.242200 0.174E-03 0.407526 0.981E-03 0.017401 0.348E-04 586.0812
73 -154.242179 0.170E-03 0.407503 0.955E-03 0.017394 0.342E-04 587.5561
74 -154.242168 0.168E-03 0.407404 0.947E-03 0.017394 0.338E-04 593.4144
75 -154.242165 0.166E-03 0.407392 0.934E-03 0.017393 0.333E-04 596.1498
76 -154.242135 0.164E-03 0.407249 0.920E-03 0.017386 0.329E-04 598.2725
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 10.137421 GB ] [ VIRT MEM : 15.960239 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2458.672508 s ] [ CPU TIME: 83288.795116 s ] <<<<< ..
* Number of generators 391390
* Number of comb teeth 100
.. >>>>> [ RES MEM : 10.137421 GB ] [ VIRT MEM : 15.960239 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2458.682595 s ] [ CPU TIME: 83289.489260 s ] <<<<< ..
* Number of selectors 391390
* pt2_n_tasks_max 40
* Number of tasks 442098
* Number of fragmented tasks 7442
* Number of threads for PT2 72
* Memory (Gb) 4.509312902763486
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -154.235737 0.997E-03 0.402566 0.692E-02 0.017245 0.111E-03 94.5483
4 -154.236141 0.824E-03 0.404783 0.532E-02 0.017315 0.113E-03 118.1269
5 -154.235935 0.667E-03 0.403466 0.428E-02 0.017274 0.973E-04 136.0327
6 -154.236230 0.630E-03 0.405176 0.391E-02 0.017318 0.957E-04 157.2930
7 -154.236011 0.559E-03 0.404215 0.336E-02 0.017270 0.905E-04 172.8379
8 -154.235694 0.585E-03 0.402833 0.324E-02 0.017194 0.111E-03 193.2588
9 -154.235919 0.580E-03 0.403860 0.312E-02 0.017242 0.112E-03 212.7180
10 -154.235998 0.534E-03 0.404200 0.281E-02 0.017256 0.106E-03 221.0226
11 -154.235938 0.484E-03 0.404123 0.257E-02 0.017234 0.963E-04 227.0923
12 -154.235900 0.447E-03 0.403851 0.246E-02 0.017229 0.861E-04 236.9526
13 -154.235905 0.424E-03 0.403860 0.234E-02 0.017230 0.817E-04 243.2648
14 -154.235863 0.394E-03 0.403309 0.223E-02 0.017235 0.756E-04 255.8746
15 -154.235892 0.368E-03 0.403473 0.208E-02 0.017236 0.703E-04 264.5413
17 -154.236054 0.356E-03 0.404084 0.196E-02 0.017280 0.691E-04 274.1468
18 -154.236128 0.344E-03 0.404330 0.187E-02 0.017300 0.680E-04 279.6404
19 -154.236012 0.351E-03 0.403595 0.191E-02 0.017282 0.679E-04 294.6690
20 -154.235810 0.391E-03 0.402709 0.202E-02 0.017235 0.802E-04 307.4418
21 -154.235945 0.396E-03 0.403335 0.202E-02 0.017264 0.817E-04 310.0273
22 -154.235938 0.372E-03 0.403394 0.190E-02 0.017259 0.766E-04 317.2859
23 -154.235881 0.359E-03 0.403140 0.183E-02 0.017247 0.741E-04 322.1685
24 -154.235869 0.344E-03 0.403144 0.175E-02 0.017241 0.712E-04 331.1622
25 -154.235927 0.321E-03 0.403474 0.167E-02 0.017253 0.644E-04 335.8241
26 -154.235874 0.312E-03 0.403033 0.167E-02 0.017249 0.620E-04 339.1819
27 -154.235768 0.319E-03 0.402576 0.167E-02 0.017226 0.638E-04 352.9299
28 -154.235790 0.308E-03 0.402622 0.160E-02 0.017234 0.617E-04 364.7139
29 -154.235791 0.297E-03 0.402585 0.155E-02 0.017234 0.596E-04 377.6853
30 -154.235752 0.289E-03 0.402425 0.150E-02 0.017225 0.583E-04 388.4128
31 -154.235739 0.272E-03 0.402440 0.138E-02 0.017219 0.562E-04 392.7938
32 -154.235766 0.265E-03 0.402691 0.136E-02 0.017220 0.544E-04 401.9663
33 -154.235778 0.257E-03 0.402756 0.132E-02 0.017223 0.528E-04 407.5400
34 -154.235772 0.245E-03 0.402630 0.126E-02 0.017225 0.512E-04 419.6651
35 -154.235768 0.238E-03 0.402544 0.123E-02 0.017226 0.497E-04 429.3019
37 -154.235870 0.235E-03 0.403091 0.121E-02 0.017246 0.491E-04 439.1067
39 -154.235946 0.237E-03 0.403471 0.124E-02 0.017260 0.486E-04 442.9332
40 -154.235952 0.231E-03 0.403491 0.121E-02 0.017261 0.474E-04 445.1161
41 -154.235966 0.226E-03 0.403566 0.118E-02 0.017264 0.463E-04 454.3632
42 -154.235883 0.219E-03 0.403280 0.115E-02 0.017242 0.444E-04 463.8773
43 -154.235842 0.218E-03 0.403071 0.114E-02 0.017233 0.443E-04 475.1838
45 -154.235883 0.210E-03 0.403377 0.112E-02 0.017237 0.421E-04 481.5763
46 -154.235826 0.209E-03 0.403004 0.112E-02 0.017229 0.414E-04 488.2746
47 -154.235830 0.206E-03 0.403038 0.113E-02 0.017230 0.403E-04 493.2898
48 -154.235811 0.202E-03 0.403025 0.110E-02 0.017223 0.399E-04 496.4778
49 -154.235852 0.203E-03 0.403209 0.109E-02 0.017233 0.403E-04 500.2684
50 -154.235833 0.187E-03 0.402971 0.100E-02 0.017235 0.382E-04 510.8138
52 -154.235827 0.180E-03 0.403022 0.964E-03 0.017230 0.369E-04 514.2968
53 -154.235784 0.173E-03 0.402759 0.941E-03 0.017225 0.348E-04 516.9979
54 -154.235837 0.178E-03 0.403069 0.974E-03 0.017234 0.354E-04 521.5752
55 -154.235819 0.175E-03 0.402970 0.961E-03 0.017231 0.349E-04 525.0419
56 -154.235813 0.172E-03 0.402966 0.944E-03 0.017229 0.343E-04 527.7139
58 -154.235877 0.200E-03 0.403335 0.108E-02 0.017240 0.398E-04 534.0985
60 -154.235851 0.194E-03 0.403162 0.105E-02 0.017236 0.385E-04 537.3392
61 -154.235797 0.198E-03 0.402856 0.108E-02 0.017227 0.391E-04 540.1763
62 -154.235856 0.202E-03 0.403122 0.110E-02 0.017241 0.395E-04 542.2279
63 -154.235841 0.199E-03 0.403020 0.109E-02 0.017239 0.389E-04 546.8118
65 -154.235810 0.194E-03 0.402818 0.107E-02 0.017233 0.379E-04 549.2760
67 -154.235787 0.189E-03 0.402691 0.104E-02 0.017228 0.370E-04 551.3208
68 -154.235825 0.190E-03 0.402870 0.104E-02 0.017237 0.375E-04 554.6480
69 -154.235834 0.187E-03 0.402919 0.100E-02 0.017238 0.375E-04 558.0518
71 -154.235820 0.182E-03 0.402816 0.976E-03 0.017237 0.365E-04 563.4179
73 -154.235891 0.194E-03 0.403093 0.103E-02 0.017254 0.393E-04 565.7425
74 -154.235871 0.193E-03 0.403003 0.102E-02 0.017249 0.391E-04 570.2220
75 -154.235868 0.180E-03 0.402970 0.958E-03 0.017249 0.367E-04 577.2068
77 -154.235860 0.176E-03 0.402925 0.933E-03 0.017248 0.357E-04 578.8958
78 -154.235902 0.179E-03 0.403156 0.950E-03 0.017255 0.360E-04 587.4882
81 -154.235839 0.170E-03 0.402867 0.908E-03 0.017241 0.344E-04 589.9028
82 -154.235851 0.169E-03 0.402934 0.899E-03 0.017244 0.341E-04 593.4459
84 -154.235908 0.169E-03 0.403261 0.912E-03 0.017254 0.337E-04 605.5548
87 -154.235956 0.168E-03 0.403460 0.899E-03 0.017265 0.336E-04 609.3540
89 -154.235980 0.169E-03 0.403589 0.905E-03 0.017270 0.339E-04 612.9529
91 -154.235965 0.166E-03 0.403555 0.886E-03 0.017265 0.335E-04 619.1450
92 -154.235991 0.166E-03 0.403695 0.887E-03 0.017271 0.336E-04 621.4970
93 -154.236009 0.166E-03 0.403816 0.892E-03 0.017273 0.334E-04 624.4144
95 -154.236014 0.163E-03 0.403855 0.875E-03 0.017273 0.329E-04 626.2170
96 -154.235997 0.163E-03 0.403767 0.871E-03 0.017270 0.327E-04 628.8667
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.738641882678226E-002 9.456045688867020E-005
9.456045688867020E-005 1.727001024964265E-002
-------
.. >>>>> [ RES MEM : 10.433609 GB ] [ VIRT MEM : 16.191505 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3091.295530 s ] [ CPU TIME: 128263.384909 s ] <<<<< ..
* Number of generators 402096
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.013192 1.000000
.. >>>>> [ RES MEM : 9.963444 GB ] [ VIRT MEM : 15.686485 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3091.368296 s ] [ CPU TIME: 128268.611227 s ] <<<<< ..
* Number of selectors 402096
* pt2_n_tasks_max 41
Using 1/c_max^2 weight in selection
# Total weight 1.013192 1.000000
* Correlation ratio 0.8731760252707691
Summary at N_det = 407592
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.16001581 -154.15451273
# Excit. (au) 0.00000000 0.00550307
# Excit. (eV) 0.00000000 0.14974635
# PT2 -0.08211904 0.00016395 -0.08148392 0.00016263
# rPT2 -0.08071568 0.00016115 -0.08010058 0.00015987
#
# E+PT2 -154.24213485 0.00016395 -154.23599665 0.00016263
# E+rPT2 -154.24073149 0.00016115 -154.23461332 0.00015987
# Excit. (au) 0.00000000 0.00023186 0.00613819 0.00023093
# Excit. (eV) 0.00000000 0.00630927 0.16702876 0.00628396
# ============ ============================= =============================
N_det = 407592
N_states = 2
N_cfg = 24875
* State 1
< S^2 > = 2.424180435312184E-011
E = -154.160015806568
Variance = 0.407248774527106 +/- 9.204373103207796E-004
PT norm = 0.131857570229328 +/- 1.246553407374927E-004
PT2 = -8.211903913219293E-002 +/- 1.639506382146433E-004
rPT2 = -8.071568247086490E-002 +/- 1.611488370404098E-004
E+PT2 = -154.242134845700 +/- 1.639506382146433E-004
E+rPT2 = -154.240731489039 +/- 1.611488370404098E-004
* State 2
< S^2 > = 1.99999995390039
E = -154.154512731943
Variance = 0.403766958784967 +/- 8.707405587882400E-004
PT norm = 0.131415411005113 +/- 1.244733315657993E-004
PT2 = -8.148392229251322E-002 +/- 1.626328661977550E-004
rPT2 = -8.010058437928068E-002 +/- 1.598718772392043E-004
E+PT2 = -154.235996654236 +/- 1.626328661977550E-004
E+rPT2 = -154.234613316322 +/- 1.598718772392043E-004
-----
Variational Energy difference (au | eV)
Delta E = 5.503074624527926E-003 0.149746346354746
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 6.138191464195364E-003 0.167028762592511
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 6.118172716114270E-003 0.166484024498214
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.819905333198
Vee = 149.170760193409
Vecp = 0.000000000000000E+000
T = 154.039309726177
State 2
---------
Vnn = 99.4498196070447
Ven = -556.733775623297
Vee = 149.132832837580
Vecp = 0.000000000000000E+000
T = 153.996610446728
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0934 -154.25498638
-0.1183 -154.24996044
-0.1601 -154.24966189
-0.2173 -154.24921880
-0.2829 -154.24923683
-0.3529 -154.24768588
-0.4180 -154.24601351
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0929 -154.24429021 0.01069618 0.29105791
-0.1160 -154.24452069 0.00543975 0.14802329
-0.1574 -154.24341750 0.00624439 0.16991859
-0.2126 -154.24417662 0.00504218 0.13720468
-0.2748 -154.24573453 0.00350231 0.09530262
-0.3425 -154.24525166 0.00243422 0.06623862
-0.4043 -154.24460400 0.00140951 0.03835482
=========== =================== =================== ===================
* Number of unique alpha determinants 119284
* Number of unique beta determinants 119284
* Saved determinants 975532
.. >>>>> [ RES MEM : 6.872646 GB ] [ VIRT MEM : 12.580482 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3410.577922 s ] [ CPU TIME: 128928.546218 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 16
* Number of determinants 975532
* Number of threads for diagonalization 72
* Memory(Gb) 5.820334006100893
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
0 -154.1586139521 0.002270 0.327E-02 -154.1531500621 1.999186 0.320E-02
1 -154.1703367866 0.000076 0.112E-03 -154.1645882733 2.000015 0.148E-03
2 -154.1706467201 0.000007 0.967E-05 -154.1649268796 2.000003 0.130E-04
3 -154.1706724849 0.000001 0.120E-05 -154.1649597446 2.000000 0.164E-05
4 -154.1706755798 0.000000 0.161E-06 -154.1649637709 2.000000 0.217E-06
5 -154.1706760017 0.000000 0.211E-07 -154.1649643252 2.000000 0.297E-07
6 -154.1706760594 0.000000 0.292E-08 -154.1649644038 2.000000 0.446E-08
7 -154.1706760678 0.000000 0.428E-09 -154.1649644160 2.000000 0.712E-09
8 -154.1706760691 0.000000 0.638E-10 -154.1649644180 2.000000 0.116E-09
9 -154.1706760693 0.000000 0.106E-10 -154.1649644183 2.000000 0.193E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 10.682026 GB ] [ VIRT MEM : 17.379532 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6528.907575 s ] [ CPU TIME: 133974.531631 s ] <<<<< ..
.. >>>>> [ RES MEM : 6.902618 GB ] [ VIRT MEM : 12.727177 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6529.294529 s ] [ CPU TIME: 133975.858832 s ] <<<<< ..
* Energy of state 1 -154.1706760692756
* S^2 of state 1 0.6733424457697446E-10
* Energy of state 2 -154.1649644182810
* S^2 of state 2 2.000000027236555
* Saved determinants 975532
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 6.787918 GB ] [ VIRT MEM : 12.493771 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6544.992181 s ] [ CPU TIME: 134190.613772 s ] <<<<< ..
* Number of generators 950784
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.013402 1.000000
.. >>>>> [ RES MEM : 6.794067 GB ] [ VIRT MEM : 12.503742 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6545.395112 s ] [ CPU TIME: 134219.141205 s ] <<<<< ..
* Number of selectors 950784
* pt2_n_tasks_max 96
* PT2 Energy denominator -154.1706760692756
* PT2 Energy denominator -154.1649644182810
.. >>>>> [ RES MEM : 7.090355 GB ] [ VIRT MEM : 12.804035 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6546.192475 s ] [ CPU TIME: 134274.463658 s ] <<<<< ..
* Number of generators 919961
* Number of comb teeth 100
.. >>>>> [ RES MEM : 7.097382 GB ] [ VIRT MEM : 12.810898 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6546.225777 s ] [ CPU TIME: 134276.822404 s ] <<<<< ..
* Number of selectors 919961
* pt2_n_tasks_max 92
* Number of tasks 1021872
* Number of fragmented tasks 8371
* Number of threads for PT2 72
* Memory (Gb) 10.76660401549190
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -154.242663 0.172E-03 0.368390 0.383E-02 0.014729 0.756E-04 386.9315
4 -154.242775 0.164E-03 0.367728 0.263E-02 0.014794 0.897E-04 488.4849
5 -154.242942 0.270E-03 0.369105 0.273E-02 0.014798 0.681E-04 567.9675
6 -154.243052 0.239E-03 0.370389 0.253E-02 0.014797 0.520E-04 662.3109
7 -154.243404 0.419E-03 0.372024 0.272E-02 0.014873 0.909E-04 728.5035
8 -154.243412 0.386E-03 0.371998 0.249E-02 0.014876 0.822E-04 816.6043
9 -154.243782 0.515E-03 0.373969 0.302E-02 0.014946 0.103E-03 904.8019
10 -154.243661 0.469E-03 0.374072 0.264E-02 0.014899 0.102E-03 916.2107
11 -154.243760 0.432E-03 0.374569 0.245E-02 0.014918 0.930E-04 936.0064
12 -154.243710 0.390E-03 0.374012 0.223E-02 0.014919 0.844E-04 992.9494
13 -154.243799 0.383E-03 0.374468 0.216E-02 0.014938 0.812E-04 1012.4211
14 -154.243798 0.360E-03 0.374169 0.199E-02 0.014949 0.782E-04 1073.3833
15 -154.243665 0.361E-03 0.373502 0.197E-02 0.014920 0.785E-04 1114.1626
16 -154.243738 0.345E-03 0.373850 0.188E-02 0.014935 0.751E-04 1119.3133
17 -154.243697 0.328E-03 0.373579 0.181E-02 0.014927 0.701E-04 1138.7036
18 -154.243701 0.309E-03 0.373810 0.172E-02 0.014919 0.665E-04 1184.4499
19 -154.243722 0.296E-03 0.373992 0.164E-02 0.014921 0.647E-04 1244.0110
20 -154.243759 0.283E-03 0.374058 0.156E-02 0.014933 0.626E-04 1306.4995
21 -154.243750 0.269E-03 0.374260 0.149E-02 0.014922 0.606E-04 1317.0719
22 -154.243789 0.274E-03 0.374549 0.154E-02 0.014927 0.601E-04 1346.1414
23 -154.243642 0.300E-03 0.373663 0.173E-02 0.014902 0.624E-04 1362.1835
24 -154.243616 0.295E-03 0.373382 0.171E-02 0.014903 0.606E-04 1402.2144
25 -154.243704 0.297E-03 0.373921 0.172E-02 0.014916 0.596E-04 1418.3977
26 -154.243609 0.301E-03 0.373297 0.177E-02 0.014903 0.588E-04 1431.7787
27 -154.243540 0.289E-03 0.373155 0.170E-02 0.014884 0.563E-04 1486.5162
28 -154.243429 0.300E-03 0.372630 0.172E-02 0.014860 0.596E-04 1535.9435
29 -154.243539 0.310E-03 0.373297 0.179E-02 0.014878 0.604E-04 1583.8799
30 -154.243497 0.302E-03 0.373077 0.175E-02 0.014870 0.589E-04 1631.1404
31 -154.243541 0.295E-03 0.373241 0.170E-02 0.014881 0.582E-04 1648.3657
32 -154.243520 0.290E-03 0.373197 0.165E-02 0.014875 0.571E-04 1697.9204
33 -154.243490 0.282E-03 0.373124 0.160E-02 0.014867 0.560E-04 1720.5649
34 -154.243423 0.282E-03 0.372610 0.163E-02 0.014859 0.548E-04 1771.7324
35 -154.243391 0.271E-03 0.372376 0.159E-02 0.014855 0.516E-04 1787.5484
36 -154.243383 0.263E-03 0.372366 0.155E-02 0.014852 0.502E-04 1816.5243
37 -154.243353 0.258E-03 0.372198 0.152E-02 0.014848 0.491E-04 1823.8313
38 -154.243333 0.253E-03 0.372063 0.146E-02 0.014846 0.492E-04 1837.1294
39 -154.243281 0.252E-03 0.371822 0.144E-02 0.014835 0.492E-04 1853.0854
40 -154.243336 0.252E-03 0.372113 0.143E-02 0.014846 0.492E-04 1871.4284
41 -154.243268 0.255E-03 0.371806 0.143E-02 0.014830 0.505E-04 1903.1093
42 -154.243289 0.250E-03 0.372057 0.142E-02 0.014829 0.493E-04 1941.9493
43 -154.243245 0.248E-03 0.371895 0.140E-02 0.014818 0.495E-04 1987.7094
44 -154.243303 0.249E-03 0.372142 0.139E-02 0.014831 0.502E-04 1994.3695
45 -154.243307 0.244E-03 0.372216 0.136E-02 0.014830 0.491E-04 2013.8573
46 -154.243290 0.245E-03 0.372047 0.136E-02 0.014830 0.491E-04 2022.8324
47 -154.243320 0.242E-03 0.372313 0.136E-02 0.014833 0.481E-04 2061.6033
48 -154.243254 0.246E-03 0.371954 0.138E-02 0.014820 0.489E-04 2077.2802
49 -154.243196 0.257E-03 0.371579 0.143E-02 0.014812 0.518E-04 2089.9773
50 -154.243184 0.253E-03 0.371536 0.140E-02 0.014808 0.509E-04 2113.0484
51 -154.243142 0.251E-03 0.371293 0.139E-02 0.014801 0.504E-04 2130.3314
52 -154.243137 0.251E-03 0.371350 0.140E-02 0.014797 0.498E-04 2147.0233
53 -154.243153 0.246E-03 0.371504 0.138E-02 0.014797 0.489E-04 2159.6793
54 -154.243164 0.242E-03 0.371539 0.135E-02 0.014800 0.480E-04 2176.0300
55 -154.243156 0.238E-03 0.371479 0.133E-02 0.014798 0.472E-04 2193.5775
56 -154.243138 0.234E-03 0.371453 0.131E-02 0.014792 0.467E-04 2200.8569
57 -154.243136 0.230E-03 0.371364 0.129E-02 0.014795 0.459E-04 2202.7836
58 -154.243126 0.224E-03 0.371309 0.125E-02 0.014793 0.449E-04 2223.0055
59 -154.243076 0.225E-03 0.371086 0.125E-02 0.014782 0.456E-04 2228.2813
60 -154.243054 0.223E-03 0.370973 0.123E-02 0.014777 0.450E-04 2240.2453
61 -154.243043 0.219E-03 0.370919 0.121E-02 0.014775 0.443E-04 2252.1859
62 -154.243042 0.216E-03 0.370933 0.119E-02 0.014774 0.436E-04 2265.8375
63 -154.243039 0.212E-03 0.370882 0.118E-02 0.014775 0.429E-04 2286.9853
64 -154.242970 0.209E-03 0.370528 0.114E-02 0.014762 0.428E-04 2292.9673
65 -154.242942 0.207E-03 0.370338 0.114E-02 0.014758 0.423E-04 2297.7400
67 -154.243025 0.209E-03 0.370844 0.116E-02 0.014773 0.423E-04 2306.1742
68 -154.242991 0.209E-03 0.370687 0.115E-02 0.014765 0.423E-04 2319.3867
69 -154.242983 0.206E-03 0.370703 0.114E-02 0.014761 0.419E-04 2333.3418
70 -154.242929 0.210E-03 0.370396 0.116E-02 0.014752 0.424E-04 2335.8303
71 -154.242928 0.203E-03 0.370378 0.113E-02 0.014752 0.405E-04 2352.7803
72 -154.242922 0.201E-03 0.370331 0.112E-02 0.014751 0.399E-04 2354.8393
73 -154.242916 0.198E-03 0.370305 0.110E-02 0.014750 0.394E-04 2361.7073
74 -154.242930 0.196E-03 0.370377 0.109E-02 0.014752 0.389E-04 2383.4319
75 -154.242948 0.194E-03 0.370494 0.108E-02 0.014755 0.385E-04 2390.0179
76 -154.242959 0.192E-03 0.370569 0.107E-02 0.014756 0.380E-04 2402.6545
77 -154.242955 0.193E-03 0.370549 0.107E-02 0.014755 0.383E-04 2411.2505
78 -154.242981 0.192E-03 0.370732 0.107E-02 0.014758 0.379E-04 2432.5873
80 -154.242988 0.188E-03 0.370760 0.105E-02 0.014760 0.370E-04 2443.8256
81 -154.243000 0.186E-03 0.370825 0.103E-02 0.014762 0.367E-04 2447.8685
82 -154.242959 0.190E-03 0.370625 0.105E-02 0.014754 0.377E-04 2461.5423
84 -154.242965 0.187E-03 0.370629 0.103E-02 0.014756 0.369E-04 2481.5896
85 -154.242991 0.186E-03 0.370772 0.103E-02 0.014761 0.368E-04 2484.4082
86 -154.242968 0.186E-03 0.370619 0.103E-02 0.014758 0.365E-04 2497.9204
87 -154.243018 0.190E-03 0.370893 0.105E-02 0.014768 0.374E-04 2513.1114
88 -154.243030 0.188E-03 0.370948 0.104E-02 0.014770 0.370E-04 2514.2364
89 -154.243032 0.184E-03 0.370908 0.104E-02 0.014773 0.354E-04 2525.7412
90 -154.242993 0.187E-03 0.370721 0.105E-02 0.014765 0.360E-04 2527.5291
91 -154.242977 0.185E-03 0.370613 0.104E-02 0.014762 0.356E-04 2547.9616
92 -154.242945 0.183E-03 0.370460 0.104E-02 0.014756 0.351E-04 2556.0173
93 -154.242929 0.182E-03 0.370366 0.103E-02 0.014753 0.348E-04 2565.1969
94 -154.242910 0.181E-03 0.370273 0.102E-02 0.014749 0.346E-04 2568.7483
95 -154.242929 0.180E-03 0.370327 0.101E-02 0.014754 0.347E-04 2575.8384
96 -154.242909 0.179E-03 0.370219 0.101E-02 0.014751 0.345E-04 2582.6383
97 -154.242894 0.178E-03 0.370084 0.996E-03 0.014750 0.342E-04 2596.5645
98 -154.242905 0.176E-03 0.370189 0.992E-03 0.014750 0.339E-04 2607.8563
100 -154.242892 0.173E-03 0.370131 0.974E-03 0.014748 0.333E-04 2613.4768
101 -154.242905 0.172E-03 0.370196 0.967E-03 0.014750 0.330E-04 2616.3334
103 -154.242883 0.170E-03 0.370065 0.954E-03 0.014746 0.328E-04 2634.1206
104 -154.242945 0.168E-03 0.370461 0.940E-03 0.014755 0.324E-04 2650.9722
105 -154.242933 0.167E-03 0.370388 0.933E-03 0.014753 0.321E-04 2667.2554
107 -154.242921 0.164E-03 0.370336 0.918E-03 0.014751 0.318E-04 2670.1873
108 -154.242937 0.164E-03 0.370381 0.910E-03 0.014755 0.318E-04 2672.6784
109 -154.242947 0.163E-03 0.370444 0.904E-03 0.014757 0.315E-04 2678.6303
110 -154.242919 0.157E-03 0.370251 0.877E-03 0.014753 0.306E-04 2688.5754
111 -154.242907 0.156E-03 0.370150 0.875E-03 0.014752 0.304E-04 2701.5973
112 -154.242924 0.156E-03 0.370227 0.871E-03 0.014756 0.303E-04 2704.4952
113 -154.242920 0.155E-03 0.370207 0.863E-03 0.014755 0.301E-04 2716.9877
114 -154.242934 0.154E-03 0.370258 0.857E-03 0.014758 0.300E-04 2734.1023
115 -154.242920 0.153E-03 0.370185 0.853E-03 0.014756 0.298E-04 2739.5045
116 -154.242910 0.155E-03 0.370162 0.858E-03 0.014753 0.301E-04 2742.9634
117 -154.242909 0.153E-03 0.370183 0.851E-03 0.014751 0.299E-04 2747.9820
118 -154.242900 0.152E-03 0.370147 0.845E-03 0.014750 0.297E-04 2751.0006
119 -154.242904 0.151E-03 0.370191 0.839E-03 0.014750 0.294E-04 2752.7606
120 -154.242904 0.150E-03 0.370218 0.832E-03 0.014749 0.292E-04 2769.0426
121 -154.242904 0.148E-03 0.370212 0.825E-03 0.014749 0.290E-04 2773.8268
122 -154.242891 0.148E-03 0.370116 0.824E-03 0.014748 0.287E-04 2781.6605
123 -154.242910 0.148E-03 0.370220 0.824E-03 0.014751 0.287E-04 2801.2513
124 -154.242902 0.147E-03 0.370186 0.818E-03 0.014749 0.286E-04 2814.2373
125 -154.242917 0.144E-03 0.370215 0.802E-03 0.014754 0.284E-04 2829.3398
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 14.240219 GB ] [ VIRT MEM : 21.778172 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9383.853705 s ] [ CPU TIME: 336895.857684 s ] <<<<< ..
* Number of generators 916261
* Number of comb teeth 100
.. >>>>> [ RES MEM : 14.243256 GB ] [ VIRT MEM : 21.781094 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9383.887922 s ] [ CPU TIME: 336898.315261 s ] <<<<< ..
* Number of selectors 916261
* pt2_n_tasks_max 92
* Number of tasks 1014955
* Number of fragmented tasks 8000
* Number of threads for PT2 72
* Memory (Gb) 10.76631083887070
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -154.238339 0.369E-03 0.375192 0.123E-02 0.014999 0.117E-03 410.7551
4 -154.237674 0.772E-03 0.371678 0.394E-02 0.014863 0.169E-03 510.6031
5 -154.237329 0.669E-03 0.370934 0.304E-02 0.014759 0.163E-03 597.0145
6 -154.237140 0.574E-03 0.370507 0.242E-02 0.014709 0.143E-03 691.3320
7 -154.237141 0.478E-03 0.369957 0.209E-02 0.014727 0.120E-03 750.2140
8 -154.236712 0.606E-03 0.367439 0.317E-02 0.014655 0.128E-03 838.2684
9 -154.236829 0.548E-03 0.368070 0.286E-02 0.014675 0.114E-03 917.4483
10 -154.236959 0.503E-03 0.368868 0.269E-02 0.014697 0.102E-03 935.0312
11 -154.236904 0.455E-03 0.368249 0.250E-02 0.014698 0.920E-04 956.2069
12 -154.237129 0.470E-03 0.369344 0.251E-02 0.014742 0.951E-04 1015.3949
13 -154.237245 0.458E-03 0.369899 0.245E-02 0.014767 0.922E-04 1036.7929
14 -154.237229 0.425E-03 0.369597 0.230E-02 0.014773 0.854E-04 1085.0407
15 -154.237129 0.408E-03 0.369012 0.222E-02 0.014756 0.813E-04 1117.3318
16 -154.237174 0.384E-03 0.369218 0.208E-02 0.014765 0.765E-04 1126.9246
17 -154.237375 0.410E-03 0.369815 0.210E-02 0.014822 0.874E-04 1138.1095
18 -154.237646 0.474E-03 0.371484 0.260E-02 0.014867 0.944E-04 1174.0874
19 -154.237629 0.448E-03 0.371221 0.247E-02 0.014871 0.893E-04 1241.9731
20 -154.237614 0.428E-03 0.371201 0.235E-02 0.014866 0.867E-04 1297.8481
21 -154.237773 0.438E-03 0.372193 0.245E-02 0.014892 0.864E-04 1305.9044
22 -154.237788 0.418E-03 0.372467 0.235E-02 0.014887 0.824E-04 1340.1570
23 -154.237723 0.417E-03 0.371884 0.235E-02 0.014884 0.819E-04 1357.7699
24 -154.237564 0.430E-03 0.370971 0.243E-02 0.014856 0.834E-04 1391.2142
25 -154.237547 0.413E-03 0.371008 0.233E-02 0.014848 0.803E-04 1405.7432
26 -154.237496 0.398E-03 0.370690 0.225E-02 0.014841 0.771E-04 1418.3511
27 -154.237444 0.387E-03 0.370344 0.220E-02 0.014834 0.745E-04 1473.3718
28 -154.237533 0.383E-03 0.370850 0.218E-02 0.014850 0.736E-04 1526.2820
29 -154.237390 0.395E-03 0.370137 0.219E-02 0.014822 0.769E-04 1574.2136
30 -154.237388 0.381E-03 0.370198 0.212E-02 0.014819 0.743E-04 1619.6893
31 -154.237447 0.374E-03 0.370548 0.208E-02 0.014830 0.726E-04 1636.2351
32 -154.237455 0.362E-03 0.370723 0.202E-02 0.014828 0.703E-04 1692.5250
33 -154.237549 0.368E-03 0.371393 0.207E-02 0.014839 0.704E-04 1702.2816
34 -154.237520 0.358E-03 0.371318 0.201E-02 0.014831 0.688E-04 1754.1216
35 -154.237440 0.351E-03 0.370760 0.199E-02 0.014820 0.670E-04 1779.8549
36 -154.237457 0.341E-03 0.370882 0.193E-02 0.014822 0.651E-04 1796.1925
37 -154.237444 0.332E-03 0.370856 0.188E-02 0.014818 0.635E-04 1809.5059
38 -154.237492 0.315E-03 0.371150 0.180E-02 0.014826 0.595E-04 1820.0730
39 -154.237420 0.315E-03 0.370838 0.178E-02 0.014810 0.600E-04 1836.5219
40 -154.237407 0.307E-03 0.370828 0.173E-02 0.014805 0.587E-04 1860.2579
41 -154.237410 0.300E-03 0.370867 0.169E-02 0.014805 0.573E-04 1886.6221
42 -154.237324 0.300E-03 0.370374 0.171E-02 0.014790 0.566E-04 1929.6180
43 -154.237421 0.309E-03 0.370916 0.176E-02 0.014808 0.581E-04 1968.3725
44 -154.237433 0.302E-03 0.371012 0.172E-02 0.014809 0.567E-04 1975.7659
45 -154.237483 0.296E-03 0.371203 0.168E-02 0.014821 0.562E-04 1999.9120
46 -154.237452 0.291E-03 0.371091 0.164E-02 0.014813 0.555E-04 2007.2490
47 -154.237471 0.286E-03 0.371238 0.161E-02 0.014815 0.544E-04 2043.6829
48 -154.237513 0.285E-03 0.371407 0.158E-02 0.014825 0.550E-04 2060.0062
49 -154.237473 0.282E-03 0.371231 0.156E-02 0.014816 0.546E-04 2073.6552
50 -154.237495 0.277E-03 0.371331 0.153E-02 0.014821 0.537E-04 2102.4120
51 -154.237598 0.277E-03 0.371877 0.154E-02 0.014840 0.536E-04 2111.9922
52 -154.237548 0.276E-03 0.371631 0.153E-02 0.014830 0.535E-04 2126.5323
53 -154.237532 0.272E-03 0.371490 0.151E-02 0.014828 0.525E-04 2138.9093
54 -154.237524 0.267E-03 0.371480 0.150E-02 0.014825 0.513E-04 2155.6291
55 -154.237518 0.263E-03 0.371442 0.147E-02 0.014825 0.503E-04 2172.0411
56 -154.237523 0.258E-03 0.371471 0.145E-02 0.014825 0.494E-04 2181.2249
57 -154.237504 0.254E-03 0.371341 0.143E-02 0.014822 0.486E-04 2185.0453
58 -154.237540 0.252E-03 0.371589 0.142E-02 0.014828 0.481E-04 2205.6828
59 -154.237544 0.248E-03 0.371546 0.140E-02 0.014831 0.471E-04 2211.9545
60 -154.237527 0.245E-03 0.371461 0.138E-02 0.014827 0.464E-04 2223.1651
61 -154.237514 0.241E-03 0.371440 0.136E-02 0.014823 0.459E-04 2234.5711
62 -154.237552 0.240E-03 0.371658 0.136E-02 0.014830 0.456E-04 2248.2149
63 -154.237506 0.241E-03 0.371406 0.136E-02 0.014821 0.457E-04 2269.6460
64 -154.237555 0.239E-03 0.371657 0.136E-02 0.014831 0.452E-04 2274.0780
65 -154.237542 0.236E-03 0.371582 0.134E-02 0.014829 0.445E-04 2280.6519
67 -154.237548 0.229E-03 0.371674 0.130E-02 0.014828 0.433E-04 2294.4600
68 -154.237557 0.229E-03 0.371727 0.129E-02 0.014830 0.433E-04 2298.0000
69 -154.237531 0.227E-03 0.371616 0.128E-02 0.014824 0.431E-04 2310.1867
70 -154.237526 0.224E-03 0.371603 0.126E-02 0.014823 0.425E-04 2312.7992
71 -154.237491 0.223E-03 0.371429 0.126E-02 0.014816 0.425E-04 2335.1279
73 -154.237517 0.219E-03 0.371592 0.122E-02 0.014820 0.423E-04 2348.5082
74 -154.237464 0.223E-03 0.371288 0.124E-02 0.014810 0.428E-04 2357.7295
75 -154.237489 0.221E-03 0.371399 0.123E-02 0.014816 0.426E-04 2369.9601
77 -154.237485 0.217E-03 0.371388 0.121E-02 0.014815 0.417E-04 2385.7009
78 -154.237486 0.215E-03 0.371433 0.120E-02 0.014813 0.413E-04 2398.4065
79 -154.237482 0.213E-03 0.371411 0.119E-02 0.014813 0.408E-04 2401.8920
80 -154.237471 0.210E-03 0.371363 0.117E-02 0.014810 0.403E-04 2419.0821
81 -154.237466 0.208E-03 0.371343 0.116E-02 0.014808 0.399E-04 2424.3641
82 -154.237481 0.206E-03 0.371430 0.115E-02 0.014811 0.395E-04 2434.2000
83 -154.237462 0.201E-03 0.371321 0.112E-02 0.014808 0.386E-04 2440.6010
84 -154.237514 0.205E-03 0.371606 0.114E-02 0.014817 0.393E-04 2454.3021
85 -154.237517 0.203E-03 0.371609 0.113E-02 0.014818 0.388E-04 2461.6347
86 -154.237516 0.200E-03 0.371575 0.112E-02 0.014819 0.384E-04 2476.6743
87 -154.237509 0.198E-03 0.371529 0.110E-02 0.014818 0.380E-04 2488.2669
88 -154.237498 0.196E-03 0.371474 0.109E-02 0.014815 0.376E-04 2489.5950
89 -154.237487 0.194E-03 0.371422 0.108E-02 0.014813 0.372E-04 2506.2497
91 -154.237435 0.190E-03 0.371173 0.106E-02 0.014802 0.367E-04 2520.4530
92 -154.237440 0.188E-03 0.371207 0.105E-02 0.014803 0.364E-04 2537.5512
93 -154.237440 0.186E-03 0.371193 0.103E-02 0.014804 0.360E-04 2549.2420
96 -154.237405 0.179E-03 0.371016 0.988E-03 0.014797 0.348E-04 2554.7000
97 -154.237410 0.177E-03 0.371055 0.979E-03 0.014797 0.344E-04 2570.1731
98 -154.237420 0.176E-03 0.371120 0.971E-03 0.014799 0.341E-04 2572.0519
99 -154.237434 0.175E-03 0.371178 0.963E-03 0.014802 0.339E-04 2573.1089
100 -154.237422 0.171E-03 0.371110 0.946E-03 0.014800 0.333E-04 2583.8402
101 -154.237402 0.171E-03 0.371003 0.942E-03 0.014796 0.332E-04 2584.9053
102 -154.237386 0.170E-03 0.370914 0.937E-03 0.014793 0.330E-04 2585.9400
103 -154.237370 0.169E-03 0.370844 0.931E-03 0.014789 0.329E-04 2602.1600
104 -154.237409 0.172E-03 0.371058 0.946E-03 0.014796 0.334E-04 2619.5208
105 -154.237440 0.173E-03 0.371219 0.951E-03 0.014802 0.337E-04 2632.7630
106 -154.237483 0.175E-03 0.371491 0.963E-03 0.014809 0.339E-04 2633.9193
107 -154.237457 0.175E-03 0.371319 0.970E-03 0.014805 0.339E-04 2636.6954
108 -154.237442 0.174E-03 0.371247 0.964E-03 0.014802 0.337E-04 2638.7980
109 -154.237438 0.173E-03 0.371220 0.955E-03 0.014801 0.334E-04 2644.7107
110 -154.237417 0.172E-03 0.371118 0.952E-03 0.014797 0.333E-04 2651.9146
111 -154.237427 0.171E-03 0.371155 0.944E-03 0.014800 0.331E-04 2671.7904
113 -154.237384 0.164E-03 0.370902 0.903E-03 0.014792 0.318E-04 2682.1801
114 -154.237417 0.166E-03 0.371080 0.913E-03 0.014798 0.321E-04 2694.3930
115 -154.237414 0.164E-03 0.371046 0.905E-03 0.014798 0.318E-04 2701.8406
116 -154.237400 0.164E-03 0.370953 0.902E-03 0.014796 0.316E-04 2705.8811
118 -154.237406 0.161E-03 0.371027 0.890E-03 0.014796 0.311E-04 2710.9478
119 -154.237403 0.156E-03 0.371055 0.870E-03 0.014794 0.298E-04 2712.9350
120 -154.237428 0.157E-03 0.371191 0.873E-03 0.014799 0.300E-04 2728.5763
121 -154.237427 0.156E-03 0.371192 0.866E-03 0.014798 0.297E-04 2731.8680
122 -154.237406 0.156E-03 0.371095 0.864E-03 0.014794 0.298E-04 2741.5198
123 -154.237400 0.155E-03 0.371070 0.858E-03 0.014792 0.296E-04 2756.3182
124 -154.237372 0.156E-03 0.370890 0.870E-03 0.014788 0.297E-04 2781.4620
125 -154.237362 0.155E-03 0.370860 0.863E-03 0.014785 0.296E-04 2786.1350
126 -154.237356 0.152E-03 0.370832 0.850E-03 0.014784 0.288E-04 2806.5260
128 -154.237345 0.150E-03 0.370778 0.841E-03 0.014782 0.285E-04 2818.2811
129 -154.237351 0.149E-03 0.370806 0.835E-03 0.014783 0.283E-04 2820.6580
131 -154.237391 0.144E-03 0.371041 0.818E-03 0.014790 0.271E-04 2832.2930
132 -154.237396 0.143E-03 0.371060 0.812E-03 0.014791 0.269E-04 2834.4854
133 -154.237383 0.143E-03 0.370978 0.810E-03 0.014789 0.268E-04 2835.7990
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.475393664813638E-002 -5.331736120756616E-006
-5.331736120756616E-006 1.478886275671861E-002
-------
.. >>>>> [ RES MEM : 6.459385 GB ] [ VIRT MEM : 12.301910 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12229.706937 s ] [ CPU TIME: 540057.548235 s ] <<<<< ..
* Number of generators 950784
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.013402 1.000000
.. >>>>> [ RES MEM : 6.346069 GB ] [ VIRT MEM : 12.108788 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12229.775926 s ] [ CPU TIME: 540062.418001 s ] <<<<< ..
* Number of selectors 950784
* pt2_n_tasks_max 96
Using 1/c_max^2 weight in selection
# Total weight 1.013402 1.000000
* Correlation ratio 0.8883415592891212
Summary at N_det = 975532
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.17067607 -154.16496442
# Excit. (au) 0.00000000 0.00571165
# Excit. (eV) 0.00000000 0.15542200
# PT2 -0.07224083 0.00014439 -0.07241847 0.00014289
# rPT2 -0.07119049 0.00014229 -0.07136309 0.00014081
#
# E+PT2 -154.24291690 0.00014439 -154.23738288 0.00014289
# E+rPT2 -154.24186656 0.00014229 -154.23632751 0.00014081
# Excit. (au) 0.00000000 0.00020420 0.00553402 0.00020314
# Excit. (eV) 0.00000000 0.00555646 0.15058828 0.00552767
# ============ ============================= =============================
N_det = 975532
N_states = 2
N_cfg = 49811
* State 1
< S^2 > = 6.733424457697446E-011
E = -154.170676069276
Variance = 0.370214784873503 +/- 8.024838065448048E-004
PT norm = 0.121465783857580 +/- 1.168470927096444E-004
PT2 = -7.224083027986561E-002 +/- 1.443884088935460E-004
rPT2 = -7.119049029608737E-002 +/- 1.422890847514025E-004
E+PT2 = -154.242916899555 +/- 1.443884088935460E-004
E+rPT2 = -154.241866559572 +/- 1.422890847514025E-004
* State 2
< S^2 > = 2.00000002723656
E = -154.164964418281
Variance = 0.370977583416006 +/- 8.102988594427962E-004
PT norm = 0.121609468203420 +/- 1.101364379915289E-004
PT2 = -7.241846611871032E-002 +/- 1.428880952115756E-004
rPT2 = -7.136308721597749E-002 +/- 1.408057384699845E-004
E+PT2 = -154.237382884400 +/- 1.428880952115756E-004
E+rPT2 = -154.236327505497 +/- 1.408057384699845E-004
-----
Variational Energy difference (au | eV)
Delta E = 5.711650994612683E-003 0.155422000691127
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 5.534015155769303E-003 0.150588281422648
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 5.539054074724784E-003 0.150725397444989
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.840400916705
Vee = 149.157013233646
Vecp = 0.000000000000000E+000
T = 154.062892006738
State 2
---------
Vnn = 99.4498196070447
Ven = -556.747661871574
Vee = 149.115323286829
Vecp = 0.000000000000000E+000
T = 154.017554559420
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0807 -154.25034998
-0.0934 -154.25289610
-0.1183 -154.25047748
-0.1601 -154.24999912
-0.2173 -154.24951965
-0.2829 -154.24946023
-0.3529 -154.24812476
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0801 -154.25032806 0.00002192 0.00059644
-0.0929 -154.24682209 0.00607400 0.16528207
-0.1160 -154.24560305 0.00487443 0.13264004
-0.1574 -154.24420581 0.00579332 0.15764426
-0.2126 -154.24455200 0.00496765 0.13517679
-0.2748 -154.24575498 0.00370525 0.10082492
-0.3425 -154.24534702 0.00277774 0.07558620
=========== =================== =================== ===================
* Number of unique alpha determinants 227373
* Number of unique beta determinants 227373
* Saved determinants 2330366
.. >>>>> [ RES MEM : 7.777424 GB ] [ VIRT MEM : 13.502125 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13313.164477 s ] [ CPU TIME: 541836.352485 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 16
* Number of determinants 2330366
* Number of threads for diagonalization 72
* Memory(Gb) 13.73055922240019
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
0 -154.1664131922 0.006521 0.391E-02 -154.1606803491 1.996595 0.391E-02
1 -154.1798639076 0.000204 0.176E-03 -154.1740189531 2.000039 0.192E-03
2 -154.1803382145 0.000017 0.176E-04 -154.1745112994 2.000007 0.163E-04
3 -154.1803842628 0.000002 0.265E-05 -154.1745577409 2.000001 0.211E-05
4 -154.1803910576 0.000000 0.363E-06 -154.1745635708 2.000000 0.304E-06
5 -154.1803920512 0.000000 0.531E-07 -154.1745644028 2.000000 0.533E-07
6 -154.1803922007 0.000000 0.800E-08 -154.1745645468 2.000000 0.963E-08
7 -154.1803922244 0.000000 0.131E-08 -154.1745645733 2.000000 0.166E-08
8 -154.1803922283 0.000000 0.222E-09 -154.1745645778 2.000000 0.308E-09
9 -154.1803922290 0.000000 0.391E-10 -154.1745645786 2.000000 0.579E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 16.731628 GB ] [ VIRT MEM : 24.531609 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24055.466368 s ] [ CPU TIME: 557906.641614 s ] <<<<< ..
.. >>>>> [ RES MEM : 7.425392 GB ] [ VIRT MEM : 13.141457 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24056.347426 s ] [ CPU TIME: 557907.517435 s ] <<<<< ..
* Energy of state 1 -154.1803922289806
* S^2 of state 1 0.4693441370500465E-10
* Energy of state 2 -154.1745645786067
* S^2 of state 2 1.999999960182918
* Saved determinants 2330366
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 7.428387 GB ] [ VIRT MEM : 13.141457 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24093.133227 s ] [ CPU TIME: 558353.797070 s ] <<<<< ..
* Number of generators 2226430
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.013730 1.000000
.. >>>>> [ RES MEM : 7.444221 GB ] [ VIRT MEM : 13.156033 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24094.152775 s ] [ CPU TIME: 558414.259230 s ] <<<<< ..
* Number of selectors 2226430
* pt2_n_tasks_max 223
* PT2 Energy denominator -154.1803922289806
* PT2 Energy denominator -154.1745645786067
.. >>>>> [ RES MEM : 8.155888 GB ] [ VIRT MEM : 13.872906 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24095.899033 s ] [ CPU TIME: 558510.535326 s ] <<<<< ..
* Number of generators 2133713
* Number of comb teeth 100
.. >>>>> [ RES MEM : 8.150524 GB ] [ VIRT MEM : 13.866791 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24095.975983 s ] [ CPU TIME: 558513.436722 s ] <<<<< ..
* Number of selectors 2133713
* pt2_n_tasks_max 214
* Number of tasks 2333918
* Number of fragmented tasks 8785
* Number of threads for PT2 72
* Memory (Gb) 25.68968546207994
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -154.244690 0.529E-03 0.339340 0.161E-02 0.012715 0.140E-03 2480.2904
4 -154.244253 0.570E-03 0.337678 0.205E-02 0.012607 0.145E-03 3091.8464
5 -154.243761 0.689E-03 0.335946 0.243E-02 0.012477 0.180E-03 3583.6866
6 -154.243378 0.680E-03 0.333342 0.343E-02 0.012417 0.156E-03 4174.9773
7 -154.243364 0.570E-03 0.333863 0.292E-02 0.012390 0.134E-03 4548.4809
8 -154.243316 0.508E-03 0.333310 0.264E-02 0.012397 0.118E-03 5102.8043
9 -154.243132 0.481E-03 0.332331 0.252E-02 0.012361 0.109E-03 5605.1378
10 -154.243295 0.470E-03 0.333182 0.245E-02 0.012391 0.104E-03 5680.7447
11 -154.243171 0.444E-03 0.332793 0.224E-02 0.012357 0.100E-03 5799.1139
12 -154.243636 0.629E-03 0.335048 0.311E-02 0.012458 0.137E-03 6148.4410
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220 -154.244176 0.135E-03 0.337527 0.731E-03 0.012574 0.261E-04 20868.5098
221 -154.244176 0.134E-03 0.337510 0.728E-03 0.012574 0.260E-04 20932.6147
223 -154.244144 0.133E-03 0.337348 0.725E-03 0.012568 0.258E-04 20949.5513
224 -154.244155 0.133E-03 0.337407 0.724E-03 0.012570 0.257E-04 21004.7541
226 -154.244157 0.132E-03 0.337420 0.718E-03 0.012570 0.255E-04 21048.2163
227 -154.244150 0.132E-03 0.337378 0.716E-03 0.012569 0.254E-04 21085.8862
228 -154.244156 0.131E-03 0.337430 0.715E-03 0.012570 0.253E-04 21139.7901
229 -154.244160 0.131E-03 0.337436 0.712E-03 0.012571 0.253E-04 21199.2010
230 -154.244160 0.130E-03 0.337433 0.709E-03 0.012571 0.251E-04 21221.9921
231 -154.244144 0.130E-03 0.337341 0.712E-03 0.012568 0.252E-04 21267.1630
232 -154.244137 0.132E-03 0.337318 0.723E-03 0.012567 0.255E-04 21316.3530
233 -154.244134 0.132E-03 0.337307 0.720E-03 0.012566 0.254E-04 21320.7940
234 -154.244137 0.131E-03 0.337323 0.717E-03 0.012566 0.253E-04 21363.5239
235 -154.244130 0.131E-03 0.337294 0.714E-03 0.012565 0.252E-04 21380.4900
236 -154.244114 0.131E-03 0.337203 0.717E-03 0.012562 0.253E-04 21401.6664
237 -154.244107 0.131E-03 0.337170 0.715E-03 0.012560 0.252E-04 21428.7130
239 -154.244093 0.131E-03 0.337085 0.714E-03 0.012558 0.252E-04 21437.0139
240 -154.244089 0.129E-03 0.337097 0.703E-03 0.012556 0.250E-04 21452.6036
241 -154.244085 0.129E-03 0.337060 0.701E-03 0.012556 0.249E-04 21482.7833
242 -154.244094 0.129E-03 0.337123 0.701E-03 0.012557 0.248E-04 21494.2050
243 -154.244083 0.129E-03 0.337061 0.701E-03 0.012555 0.248E-04 21506.0223
244 -154.244077 0.128E-03 0.337030 0.699E-03 0.012554 0.247E-04 21562.1300
245 -154.244072 0.128E-03 0.337017 0.696E-03 0.012553 0.246E-04 21577.2265
246 -154.244060 0.128E-03 0.336949 0.696E-03 0.012550 0.247E-04 21579.8911
247 -154.244062 0.127E-03 0.336966 0.694E-03 0.012550 0.246E-04 21618.1411
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 7.609890 GB ] [ VIRT MEM : 13.623692 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45738.977748 s ] [ CPU TIME: 2103038.789326 s ] <<<<< ..
* Number of generators 2120209
* Number of comb teeth 100
.. >>>>> [ RES MEM : 7.549877 GB ] [ VIRT MEM : 13.563629 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45739.090064 s ] [ CPU TIME: 2103042.605976 s ] <<<<< ..
* Number of selectors 2120209
* pt2_n_tasks_max 213
* Number of tasks 2313373
* Number of fragmented tasks 8353
* Number of threads for PT2 72
* Memory (Gb) 25.68856949891895
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -154.237352 0.648E-03 0.330984 0.509E-02 0.012439 0.157E-03 2596.1564
4 -154.237004 0.580E-03 0.329714 0.373E-02 0.012338 0.150E-03 3198.6384
5 -154.236929 0.467E-03 0.329793 0.288E-02 0.012304 0.123E-03 3748.3257
6 -154.237463 0.662E-03 0.333331 0.435E-02 0.012384 0.128E-03 4315.9625
7 -154.237701 0.594E-03 0.334433 0.374E-02 0.012431 0.116E-03 4723.3151
8 -154.237201 0.729E-03 0.331763 0.425E-02 0.012336 0.140E-03 5250.4759
9 -154.237739 0.846E-03 0.334464 0.468E-02 0.012442 0.162E-03 5748.0791
10 -154.238110 0.848E-03 0.336350 0.461E-02 0.012514 0.163E-03 5877.9156
11 -154.238453 0.840E-03 0.338130 0.454E-02 0.012579 0.161E-03 6010.4581
12 -154.238243 0.802E-03 0.336724 0.433E-02 0.012552 0.154E-03 6386.1228
13 -154.238160 0.743E-03 0.336409 0.403E-02 0.012529 0.142E-03 6510.2175
14 -154.238222 0.676E-03 0.336362 0.365E-02 0.012555 0.130E-03 6814.0039
15 -154.238357 0.643E-03 0.336933 0.344E-02 0.012585 0.125E-03 7078.5469
16 -154.238671 0.674E-03 0.338544 0.359E-02 0.012647 0.130E-03 7116.7886
17 -154.238650 0.632E-03 0.338335 0.337E-02 0.012646 0.122E-03 7199.8445
18 -154.238585 0.599E-03 0.337963 0.320E-02 0.012634 0.116E-03 7478.1164
19 -154.238707 0.586E-03 0.338321 0.310E-02 0.012666 0.114E-03 7841.0286
20 -154.238601 0.566E-03 0.337815 0.298E-02 0.012644 0.111E-03 8178.8748
21 -154.238652 0.541E-03 0.338178 0.286E-02 0.012652 0.105E-03 8222.1323
22 -154.238658 0.509E-03 0.338148 0.269E-02 0.012655 0.993E-04 8370.1016
23 -154.238633 0.487E-03 0.338009 0.257E-02 0.012650 0.950E-04 8461.8214
24 -154.238797 0.494E-03 0.338937 0.264E-02 0.012680 0.959E-04 8602.8822
25 -154.238740 0.477E-03 0.338640 0.253E-02 0.012669 0.933E-04 8702.6745
26 -154.238696 0.460E-03 0.338534 0.243E-02 0.012658 0.904E-04 8780.4930
27 -154.238646 0.446E-03 0.338093 0.238E-02 0.012653 0.870E-04 9112.9604
28 -154.238680 0.431E-03 0.338310 0.230E-02 0.012660 0.841E-04 9406.0298
29 -154.238704 0.416E-03 0.338428 0.222E-02 0.012664 0.812E-04 9701.7566
30 -154.238587 0.419E-03 0.337845 0.223E-02 0.012642 0.815E-04 9992.6712
31 -154.238480 0.419E-03 0.337307 0.221E-02 0.012621 0.817E-04 10086.4017
32 -154.238541 0.410E-03 0.337597 0.216E-02 0.012634 0.800E-04 10374.8555
33 -154.238490 0.400E-03 0.337260 0.212E-02 0.012627 0.778E-04 10517.8316
34 -154.238382 0.401E-03 0.336749 0.211E-02 0.012603 0.785E-04 10824.9746
35 -154.238501 0.407E-03 0.337455 0.217E-02 0.012624 0.790E-04 10929.9091
36 -154.238567 0.397E-03 0.337877 0.212E-02 0.012634 0.769E-04 11041.9975
37 -154.238578 0.386E-03 0.337853 0.206E-02 0.012639 0.749E-04 11136.6346
38 -154.238670 0.387E-03 0.338296 0.205E-02 0.012659 0.756E-04 11199.1915
39 -154.238752 0.384E-03 0.338848 0.207E-02 0.012672 0.743E-04 11290.1515
40 -154.238710 0.376E-03 0.338657 0.202E-02 0.012663 0.730E-04 11388.4805
41 -154.238695 0.367E-03 0.338555 0.198E-02 0.012661 0.712E-04 11595.9725
42 -154.238626 0.365E-03 0.338200 0.196E-02 0.012647 0.708E-04 11835.1912
43 -154.238519 0.360E-03 0.337582 0.193E-02 0.012629 0.699E-04 12086.5635
44 -154.238492 0.352E-03 0.337447 0.189E-02 0.012623 0.685E-04 12137.6832
45 -154.238527 0.346E-03 0.337772 0.188E-02 0.012626 0.670E-04 12235.5833
46 -154.238461 0.338E-03 0.337404 0.185E-02 0.012614 0.648E-04 12276.9470
47 -154.238363 0.345E-03 0.336800 0.191E-02 0.012598 0.654E-04 12497.3624
48 -154.238408 0.341E-03 0.337103 0.189E-02 0.012604 0.643E-04 12581.7712
49 -154.238401 0.330E-03 0.337074 0.184E-02 0.012602 0.618E-04 12669.2811
50 -154.238426 0.324E-03 0.337192 0.181E-02 0.012608 0.608E-04 12792.4000
51 -154.238429 0.318E-03 0.337234 0.177E-02 0.012607 0.596E-04 12887.4906
52 -154.238401 0.311E-03 0.337138 0.173E-02 0.012600 0.583E-04 13003.7939
53 -154.238365 0.307E-03 0.336916 0.172E-02 0.012595 0.575E-04 13069.6848
54 -154.238354 0.301E-03 0.336945 0.168E-02 0.012589 0.566E-04 13171.3910
55 -154.238330 0.299E-03 0.336766 0.167E-02 0.012587 0.560E-04 13274.6148
56 -154.238324 0.293E-03 0.336709 0.164E-02 0.012587 0.550E-04 13313.6948
57 -154.238356 0.290E-03 0.336882 0.162E-02 0.012593 0.544E-04 13344.7436
58 -154.238339 0.289E-03 0.336847 0.160E-02 0.012589 0.546E-04 13457.9555
59 -154.238439 0.301E-03 0.337425 0.168E-02 0.012606 0.564E-04 13491.7119
60 -154.238412 0.297E-03 0.337231 0.166E-02 0.012603 0.556E-04 13552.6285
61 -154.238336 0.294E-03 0.336790 0.164E-02 0.012590 0.552E-04 13631.6835
62 -154.238384 0.293E-03 0.337008 0.163E-02 0.012600 0.553E-04 13683.1155
63 -154.238373 0.289E-03 0.336926 0.160E-02 0.012599 0.544E-04 13788.2489
64 -154.238343 0.286E-03 0.336794 0.158E-02 0.012593 0.539E-04 13802.0337
65 -154.238323 0.282E-03 0.336650 0.156E-02 0.012590 0.532E-04 13825.8057
67 -154.238287 0.277E-03 0.336563 0.154E-02 0.012580 0.523E-04 13870.7045
68 -154.238282 0.273E-03 0.336534 0.151E-02 0.012578 0.516E-04 13943.3547
69 -154.238247 0.271E-03 0.336326 0.151E-02 0.012572 0.512E-04 14028.4905
70 -154.238233 0.268E-03 0.336224 0.149E-02 0.012570 0.505E-04 14036.6385
71 -154.238182 0.266E-03 0.335949 0.148E-02 0.012561 0.499E-04 14134.4806
72 -154.238196 0.263E-03 0.336116 0.147E-02 0.012561 0.492E-04 14145.2550
73 -154.238230 0.261E-03 0.336282 0.146E-02 0.012568 0.490E-04 14185.5085
74 -154.238207 0.259E-03 0.336160 0.145E-02 0.012563 0.485E-04 14294.8214
75 -154.238282 0.266E-03 0.336577 0.149E-02 0.012576 0.497E-04 14317.8996
76 -154.238375 0.278E-03 0.337072 0.155E-02 0.012594 0.523E-04 14362.1623
77 -154.238348 0.274E-03 0.336929 0.153E-02 0.012589 0.515E-04 14463.3135
78 -154.238350 0.271E-03 0.336972 0.151E-02 0.012589 0.508E-04 14524.7598
79 -154.238354 0.267E-03 0.336937 0.149E-02 0.012591 0.502E-04 14544.1056
80 -154.238340 0.264E-03 0.336870 0.147E-02 0.012588 0.497E-04 14650.2539
81 -154.238317 0.262E-03 0.336739 0.146E-02 0.012584 0.493E-04 14672.7739
82 -154.238284 0.261E-03 0.336535 0.145E-02 0.012579 0.490E-04 14743.3604
84 -154.238319 0.258E-03 0.336712 0.144E-02 0.012586 0.482E-04 14827.0065
85 -154.238315 0.255E-03 0.336726 0.143E-02 0.012584 0.476E-04 14880.4502
86 -154.238334 0.252E-03 0.336832 0.141E-02 0.012588 0.472E-04 14954.7825
87 -154.238352 0.250E-03 0.336941 0.140E-02 0.012590 0.467E-04 15039.3025
88 -154.238329 0.248E-03 0.336808 0.139E-02 0.012586 0.464E-04 15044.8405
89 -154.238323 0.245E-03 0.336781 0.138E-02 0.012585 0.459E-04 15106.8105
90 -154.238319 0.241E-03 0.336830 0.136E-02 0.012581 0.449E-04 15124.0510
91 -154.238344 0.240E-03 0.336970 0.135E-02 0.012586 0.446E-04 15222.9313
92 -154.238406 0.245E-03 0.337290 0.138E-02 0.012598 0.457E-04 15283.3445
93 -154.238444 0.246E-03 0.337508 0.138E-02 0.012605 0.457E-04 15337.8866
94 -154.238427 0.244E-03 0.337390 0.137E-02 0.012602 0.453E-04 15355.3952
95 -154.238443 0.242E-03 0.337484 0.136E-02 0.012605 0.449E-04 15379.2010
96 -154.238484 0.243E-03 0.337709 0.136E-02 0.012612 0.451E-04 15441.6785
97 -154.238444 0.238E-03 0.337527 0.134E-02 0.012604 0.444E-04 15526.4216
98 -154.238421 0.237E-03 0.337402 0.133E-02 0.012600 0.442E-04 15552.6704
99 -154.238466 0.239E-03 0.337651 0.134E-02 0.012608 0.445E-04 15557.3365
100 -154.238494 0.238E-03 0.337854 0.134E-02 0.012611 0.441E-04 15618.6588
101 -154.238468 0.234E-03 0.337715 0.131E-02 0.012606 0.435E-04 15642.9079
103 -154.238509 0.233E-03 0.338003 0.131E-02 0.012612 0.433E-04 15739.6517
104 -154.238493 0.231E-03 0.337886 0.130E-02 0.012610 0.429E-04 15821.7169
105 -154.238540 0.234E-03 0.338142 0.131E-02 0.012619 0.435E-04 15912.5854
107 -154.238531 0.230E-03 0.338066 0.130E-02 0.012618 0.427E-04 15935.6172
108 -154.238545 0.228E-03 0.338146 0.128E-02 0.012621 0.425E-04 15941.0605
109 -154.238559 0.226E-03 0.338195 0.127E-02 0.012624 0.423E-04 15981.1450
110 -154.238564 0.224E-03 0.338244 0.126E-02 0.012625 0.419E-04 16028.0776
111 -154.238563 0.222E-03 0.338273 0.125E-02 0.012624 0.415E-04 16095.1917
112 -154.238574 0.221E-03 0.338301 0.124E-02 0.012626 0.412E-04 16114.3975
113 -154.238560 0.219E-03 0.338237 0.123E-02 0.012623 0.410E-04 16183.5279
114 -154.238585 0.215E-03 0.338324 0.121E-02 0.012629 0.403E-04 16248.4536
115 -154.238593 0.214E-03 0.338413 0.120E-02 0.012630 0.399E-04 16297.6716
116 -154.238612 0.213E-03 0.338531 0.120E-02 0.012633 0.397E-04 16302.0398
117 -154.238628 0.212E-03 0.338627 0.119E-02 0.012636 0.395E-04 16316.1285
118 -154.238644 0.210E-03 0.338729 0.119E-02 0.012638 0.392E-04 16362.4515
119 -154.238658 0.209E-03 0.338832 0.118E-02 0.012640 0.389E-04 16368.7526
120 -154.238587 0.208E-03 0.338437 0.118E-02 0.012627 0.384E-04 16465.1831
121 -154.238584 0.206E-03 0.338391 0.117E-02 0.012627 0.381E-04 16474.0995
122 -154.238577 0.204E-03 0.338382 0.116E-02 0.012625 0.378E-04 16519.1755
123 -154.238557 0.204E-03 0.338268 0.116E-02 0.012621 0.377E-04 16611.5268
124 -154.238607 0.208E-03 0.338560 0.119E-02 0.012630 0.384E-04 16707.4818
125 -154.238582 0.208E-03 0.338420 0.118E-02 0.012626 0.384E-04 16784.8885
126 -154.238574 0.207E-03 0.338373 0.118E-02 0.012624 0.381E-04 16884.2788
128 -154.238516 0.204E-03 0.338070 0.117E-02 0.012612 0.372E-04 16962.4575
129 -154.238509 0.202E-03 0.338014 0.116E-02 0.012611 0.370E-04 16974.7715
131 -154.238505 0.199E-03 0.338005 0.114E-02 0.012610 0.364E-04 17041.6355
132 -154.238513 0.198E-03 0.338019 0.113E-02 0.012613 0.362E-04 17046.6185
133 -154.238496 0.196E-03 0.337905 0.112E-02 0.012610 0.358E-04 17063.9524
134 -154.238491 0.194E-03 0.337859 0.112E-02 0.012610 0.355E-04 17117.1996
135 -154.238502 0.193E-03 0.337921 0.111E-02 0.012612 0.353E-04 17156.9176
136 -154.238496 0.192E-03 0.337895 0.110E-02 0.012610 0.351E-04 17210.7305
137 -154.238480 0.191E-03 0.337798 0.110E-02 0.012608 0.350E-04 17295.6655
138 -154.238491 0.190E-03 0.337882 0.109E-02 0.012609 0.347E-04 17356.1716
139 -154.238451 0.188E-03 0.337691 0.108E-02 0.012600 0.343E-04 17361.9003
140 -154.238454 0.187E-03 0.337708 0.108E-02 0.012601 0.341E-04 17368.4525
141 -154.238465 0.186E-03 0.337749 0.107E-02 0.012604 0.339E-04 17404.9066
142 -154.238458 0.185E-03 0.337705 0.106E-02 0.012602 0.337E-04 17468.8838
143 -154.238461 0.183E-03 0.337741 0.106E-02 0.012603 0.335E-04 17544.5793
144 -154.238459 0.177E-03 0.337681 0.102E-02 0.012604 0.325E-04 17570.6121
145 -154.238448 0.176E-03 0.337636 0.101E-02 0.012602 0.324E-04 17580.2585
146 -154.238427 0.176E-03 0.337509 0.101E-02 0.012598 0.324E-04 17629.6195
147 -154.238441 0.175E-03 0.337580 0.101E-02 0.012601 0.323E-04 17704.2085
148 -154.238430 0.175E-03 0.337519 0.100E-02 0.012599 0.321E-04 17735.7646
149 -154.238446 0.174E-03 0.337593 0.997E-03 0.012602 0.320E-04 17788.4396
150 -154.238457 0.173E-03 0.337726 0.985E-03 0.012602 0.319E-04 17806.2548
151 -154.238460 0.171E-03 0.337744 0.979E-03 0.012602 0.316E-04 17856.9618
152 -154.238430 0.173E-03 0.337554 0.991E-03 0.012597 0.318E-04 17928.5927
153 -154.238442 0.172E-03 0.337609 0.986E-03 0.012600 0.317E-04 18004.5446
154 -154.238429 0.172E-03 0.337551 0.981E-03 0.012597 0.316E-04 18066.9625
155 -154.238405 0.172E-03 0.337421 0.983E-03 0.012592 0.317E-04 18145.0010
156 -154.238391 0.172E-03 0.337344 0.980E-03 0.012590 0.316E-04 18190.8658
157 -154.238375 0.171E-03 0.337253 0.978E-03 0.012587 0.316E-04 18240.6291
158 -154.238363 0.169E-03 0.337180 0.963E-03 0.012585 0.311E-04 18266.1673
159 -154.238356 0.168E-03 0.337123 0.959E-03 0.012584 0.309E-04 18310.9775
160 -154.238342 0.167E-03 0.337044 0.956E-03 0.012581 0.308E-04 18363.3165
161 -154.238335 0.166E-03 0.336997 0.951E-03 0.012580 0.306E-04 18381.6298
162 -154.238326 0.166E-03 0.336948 0.947E-03 0.012579 0.305E-04 18404.3932
163 -154.238346 0.166E-03 0.337064 0.948E-03 0.012582 0.305E-04 18480.0775
164 -154.238349 0.165E-03 0.337072 0.942E-03 0.012583 0.303E-04 18492.0894
165 -154.238348 0.164E-03 0.337074 0.936E-03 0.012582 0.301E-04 18562.9815
167 -154.238336 0.162E-03 0.337006 0.930E-03 0.012580 0.298E-04 18587.3788
168 -154.238359 0.163E-03 0.337151 0.936E-03 0.012584 0.299E-04 18628.9805
169 -154.238379 0.163E-03 0.337252 0.936E-03 0.012588 0.299E-04 18694.9319
170 -154.238371 0.162E-03 0.337210 0.931E-03 0.012587 0.298E-04 18765.3936
171 -154.238362 0.162E-03 0.337143 0.928E-03 0.012585 0.297E-04 18830.1087
172 -154.238363 0.160E-03 0.337126 0.918E-03 0.012586 0.293E-04 18904.5740
173 -154.238378 0.160E-03 0.337185 0.914E-03 0.012590 0.293E-04 18920.6915
174 -154.238358 0.160E-03 0.337072 0.916E-03 0.012586 0.294E-04 18965.2376
175 -154.238363 0.159E-03 0.337111 0.912E-03 0.012587 0.293E-04 19030.0045
176 -154.238358 0.158E-03 0.337093 0.906E-03 0.012586 0.291E-04 19064.3057
177 -154.238370 0.158E-03 0.337148 0.903E-03 0.012588 0.290E-04 19110.6644
178 -154.238366 0.157E-03 0.337118 0.898E-03 0.012588 0.289E-04 19117.6865
179 -154.238365 0.156E-03 0.337111 0.893E-03 0.012588 0.287E-04 19122.3706
180 -154.238356 0.156E-03 0.337041 0.891E-03 0.012586 0.286E-04 19141.1451
181 -154.238364 0.155E-03 0.337076 0.887E-03 0.012588 0.285E-04 19209.9216
182 -154.238362 0.153E-03 0.337074 0.876E-03 0.012588 0.282E-04 19277.9437
183 -154.238383 0.154E-03 0.337199 0.880E-03 0.012591 0.283E-04 19284.7916
184 -154.238403 0.154E-03 0.337314 0.883E-03 0.012595 0.283E-04 19309.7904
185 -154.238398 0.153E-03 0.337287 0.878E-03 0.012594 0.282E-04 19322.7419
186 -154.238390 0.153E-03 0.337254 0.874E-03 0.012592 0.281E-04 19369.8826
188 -154.238399 0.152E-03 0.337296 0.868E-03 0.012594 0.279E-04 19412.7806
189 -154.238377 0.153E-03 0.337155 0.875E-03 0.012590 0.280E-04 19442.9976
190 -154.238401 0.152E-03 0.337310 0.873E-03 0.012594 0.279E-04 19496.8830
191 -154.238401 0.152E-03 0.337334 0.869E-03 0.012594 0.278E-04 19542.3768
192 -154.238378 0.153E-03 0.337193 0.876E-03 0.012590 0.279E-04 19571.9825
193 -154.238371 0.152E-03 0.337136 0.873E-03 0.012589 0.278E-04 19610.9629
194 -154.238368 0.151E-03 0.337135 0.869E-03 0.012588 0.277E-04 19682.5305
195 -154.238367 0.150E-03 0.337134 0.864E-03 0.012588 0.275E-04 19703.0375
196 -154.238363 0.150E-03 0.337126 0.860E-03 0.012586 0.274E-04 19721.4696
197 -154.238370 0.149E-03 0.337175 0.857E-03 0.012587 0.273E-04 19761.1455
198 -154.238370 0.148E-03 0.337184 0.853E-03 0.012587 0.271E-04 19811.2873
200 -154.238357 0.147E-03 0.337108 0.844E-03 0.012585 0.268E-04 19816.0848
201 -154.238355 0.146E-03 0.337111 0.839E-03 0.012584 0.267E-04 19856.3597
202 -154.238351 0.145E-03 0.337088 0.836E-03 0.012584 0.266E-04 19861.6987
203 -154.238350 0.144E-03 0.337075 0.831E-03 0.012584 0.265E-04 19924.3075
204 -154.238377 0.146E-03 0.337224 0.841E-03 0.012589 0.268E-04 19928.5505
205 -154.238375 0.146E-03 0.337213 0.837E-03 0.012588 0.267E-04 19948.5757
206 -154.238373 0.145E-03 0.337201 0.833E-03 0.012588 0.265E-04 19956.7057
207 -154.238360 0.145E-03 0.337148 0.830E-03 0.012585 0.266E-04 20028.4875
208 -154.238368 0.144E-03 0.337200 0.828E-03 0.012586 0.265E-04 20040.2869
209 -154.238361 0.144E-03 0.337192 0.824E-03 0.012584 0.264E-04 20042.9204
210 -154.238367 0.143E-03 0.337218 0.821E-03 0.012585 0.263E-04 20065.7135
212 -154.238387 0.143E-03 0.337320 0.816E-03 0.012589 0.262E-04 20077.5003
213 -154.238383 0.142E-03 0.337286 0.813E-03 0.012589 0.261E-04 20107.2466
214 -154.238382 0.142E-03 0.337271 0.809E-03 0.012589 0.260E-04 20145.7779
215 -154.238373 0.141E-03 0.337229 0.807E-03 0.012587 0.260E-04 20195.6180
216 -154.238364 0.141E-03 0.337170 0.805E-03 0.012585 0.259E-04 20246.9511
217 -154.238353 0.141E-03 0.337104 0.804E-03 0.012584 0.258E-04 20272.5345
218 -154.238353 0.140E-03 0.337102 0.800E-03 0.012584 0.257E-04 20339.2435
219 -154.238354 0.139E-03 0.337120 0.797E-03 0.012584 0.256E-04 20342.6490
220 -154.238350 0.139E-03 0.337087 0.794E-03 0.012583 0.255E-04 20368.8919
221 -154.238348 0.138E-03 0.337077 0.790E-03 0.012583 0.254E-04 20425.0995
223 -154.238340 0.137E-03 0.337034 0.784E-03 0.012581 0.252E-04 20430.6245
224 -154.238343 0.134E-03 0.337021 0.766E-03 0.012583 0.247E-04 20492.2266
226 -154.238344 0.134E-03 0.337016 0.764E-03 0.012583 0.247E-04 20538.1766
227 -154.238331 0.134E-03 0.336929 0.766E-03 0.012581 0.247E-04 20589.1887
228 -154.238323 0.134E-03 0.336895 0.763E-03 0.012579 0.246E-04 20653.0247
229 -154.238325 0.133E-03 0.336898 0.760E-03 0.012580 0.245E-04 20704.6720
230 -154.238318 0.133E-03 0.336861 0.758E-03 0.012579 0.244E-04 20710.9526
231 -154.238319 0.132E-03 0.336865 0.754E-03 0.012579 0.243E-04 20759.0465
232 -154.238320 0.132E-03 0.336873 0.751E-03 0.012579 0.242E-04 20803.2206
233 -154.238316 0.131E-03 0.336849 0.748E-03 0.012578 0.241E-04 20807.1885
234 -154.238297 0.130E-03 0.336740 0.738E-03 0.012575 0.239E-04 20847.8665
235 -154.238280 0.130E-03 0.336648 0.740E-03 0.012572 0.240E-04 20871.1499
236 -154.238280 0.129E-03 0.336658 0.737E-03 0.012571 0.239E-04 20886.9686
237 -154.238270 0.129E-03 0.336601 0.736E-03 0.012570 0.239E-04 20897.6397
238 -154.238263 0.129E-03 0.336561 0.734E-03 0.012568 0.238E-04 20910.3385
239 -154.238284 0.130E-03 0.336670 0.739E-03 0.012572 0.241E-04 20917.4005
240 -154.238285 0.130E-03 0.336668 0.736E-03 0.012573 0.240E-04 20935.5034
241 -154.238276 0.129E-03 0.336629 0.734E-03 0.012571 0.240E-04 20961.7192
242 -154.238272 0.129E-03 0.336603 0.732E-03 0.012570 0.239E-04 20992.3054
244 -154.238269 0.128E-03 0.336598 0.727E-03 0.012569 0.238E-04 21052.5716
245 -154.238267 0.128E-03 0.336583 0.724E-03 0.012569 0.237E-04 21078.3947
247 -154.238265 0.127E-03 0.336570 0.721E-03 0.012569 0.237E-04 21101.8833
248 -154.238276 0.126E-03 0.336663 0.710E-03 0.012570 0.234E-04 21152.1125
249 -154.238266 0.126E-03 0.336606 0.710E-03 0.012568 0.234E-04 21157.7579
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.255039835774407E-002 -1.005716756200733E-005
-1.005716756200733E-005 1.256792730246986E-002
-------
.. >>>>> [ RES MEM : 8.530872 GB ] [ VIRT MEM : 14.363953 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 66920.889899 s ] [ CPU TIME: 3615000.894372 s ] <<<<< ..
* Number of generators 2226430
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.013730 1.000000
.. >>>>> [ RES MEM : 8.392506 GB ] [ VIRT MEM : 14.224289 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 66921.033137 s ] [ CPU TIME: 3615004.941245 s ] <<<<< ..
* Number of selectors 2226430
* pt2_n_tasks_max 223
Using 1/c_max^2 weight in selection
# Total weight 1.013730 1.000000
* Correlation ratio 0.9015920833712053
Summary at N_det = 2330366
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.18039223 -154.17456458
# Excit. (au) 0.00000000 0.00582765
# Excit. (eV) 0.00000000 0.15857851
# PT2 -0.06366988 0.00012730 -0.06370170 0.00012578
# rPT2 -0.06288070 0.00012573 -0.06291103 0.00012422
#
# E+PT2 -154.24406211 0.00012730 -154.23826627 0.00012578
# E+rPT2 -154.24327293 0.00012573 -154.23747561 0.00012422
# Excit. (au) 0.00000000 0.00018003 0.00579584 0.00017896
# Excit. (eV) 0.00000000 0.00489900 0.15771277 0.00486974
# ============ ============================= =============================
N_det = 2330366
N_states = 2
N_cfg = 102037
* State 1
< S^2 > = 4.693441370500465E-011
E = -154.180392228981
Variance = 0.336966183647201 +/- 6.937326499609129E-004
PT norm = 0.112028560455556 +/- 1.095885682762391E-004
PT2 = -6.366987997523313E-002 +/- 1.273038474345231E-004
rPT2 = -6.288070211467928E-002 +/- 1.257259368432399E-004
E+PT2 = -154.244062108956 +/- 1.273038474345231E-004
E+rPT2 = -154.243272931095 +/- 1.257259368432399E-004
* State 2
< S^2 > = 1.99999996018292
E = -154.174564578607
Variance = 0.336605625054152 +/- 7.099219491873771E-004
PT norm = 0.112106767424941 +/- 1.043941780374810E-004
PT2 = -6.370169528710652E-002 +/- 1.257786833395035E-004
rPT2 = -6.291103398545413E-002 +/- 1.242175264967991E-004
E+PT2 = -154.238266273894 +/- 1.257786833395035E-004
E+rPT2 = -154.237475612592 +/- 1.242175264967991E-004
-----
Variational Energy difference (au | eV)
Delta E = 5.827650373873894E-003 0.158578505810349
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 5.795835062004026E-003 0.157712766739791
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 5.797318503102430E-003 0.157753133243914
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.870690600798
Vee = 149.151944724490
Vecp = 0.000000000000000E+000
T = 154.088534040283
State 2
---------
Vnn = 99.4498196070447
Ven = -556.768671935704
Vee = 149.104877602977
Vecp = 0.000000000000000E+000
T = 154.039410147076
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0712 -154.25391503
-0.0807 -154.25211873
-0.0934 -154.25293081
-0.1183 -154.25111152
-0.1601 -154.25044650
-0.2173 -154.24989478
-0.2829 -154.24975643
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0714 -154.24602130 0.00789373 0.21479955
-0.0801 -154.24804952 0.00406921 0.11072884
-0.0929 -154.24691891 0.00601190 0.16359226
-0.1160 -154.24597175 0.00513977 0.13986041
-0.1574 -154.24467146 0.00577505 0.15714711
-0.2126 -154.24480775 0.00508704 0.13842539
-0.2748 -154.24577662 0.00397981 0.10829620
=========== =================== =================== ===================
* Number of unique alpha determinants 436376
* Number of unique beta determinants 436376
* Saved determinants 5535430
.. >>>>> [ RES MEM : 11.081089 GB ] [ VIRT MEM : 16.809875 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 71069.745761 s ] [ CPU TIME: 3620572.303692 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 16
* Number of determinants 5535430
* Number of threads for diagonalization 72
* Memory(Gb) 32.30543643608689
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
0 -154.1755476256 0.004132 0.380E-02 -154.1698968511 1.999276 0.372E-02
1 -154.1890230444 0.000167 0.169E-03 -154.1832079164 2.000056 0.159E-03
2 -154.1894919076 0.000020 0.167E-04 -154.1836594127 2.000009 0.156E-04
3 -154.1895389412 0.000003 0.251E-05 -154.1837039252 2.000001 0.226E-05
4 -154.1895459321 0.000000 0.380E-06 -154.1837103289 2.000000 0.333E-06
5 -154.1895470267 0.000000 0.611E-07 -154.1837113193 2.000000 0.590E-07
6 -154.1895472048 0.000000 0.102E-07 -154.1837114953 2.000000 0.118E-07
7 -154.1895472343 0.000000 0.178E-08 -154.1837115293 2.000000 0.228E-08
8 -154.1895472395 0.000000 0.333E-09 -154.1837115357 2.000000 0.439E-09
9 -154.1895472405 0.000000 0.633E-10 -154.1837115369 2.000000 0.860E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 32.639626 GB ] [ VIRT MEM : 43.329449 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 112357.229567 s ] [ CPU TIME: 3672298.541038 s ] <<<<< ..
.. >>>>> [ RES MEM : 10.533978 GB ] [ VIRT MEM : 16.273769 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 112359.305575 s ] [ CPU TIME: 3672300.583893 s ] <<<<< ..
* Energy of state 1 -154.1895472404640
* S^2 of state 1 0.1052201351053543E-09
* Energy of state 2 -154.1837115368739
* S^2 of state 2 1.999999936163692
* Saved determinants 5535430
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 10.537891 GB ] [ VIRT MEM : 16.273769 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 112442.939082 s ] [ CPU TIME: 3673235.352346 s ] <<<<< ..
* Number of generators 5101338
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.014026 1.000000
.. >>>>> [ RES MEM : 8.709576 GB ] [ VIRT MEM : 14.435474 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 112445.784545 s ] [ CPU TIME: 3673348.423320 s ] <<<<< ..
* Number of selectors 5101338
* pt2_n_tasks_max 384
* PT2 Energy denominator -154.1895472404640
* PT2 Energy denominator -154.1837115368739
.. >>>>> [ RES MEM : 10.424629 GB ] [ VIRT MEM : 16.175247 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 112449.924658 s ] [ CPU TIME: 3673531.212425 s ] <<<<< ..
* Number of generators 4845251
* Number of comb teeth 100
.. >>>>> [ RES MEM : 10.452435 GB ] [ VIRT MEM : 16.203079 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 112450.083959 s ] [ CPU TIME: 3673531.371218 s ] <<<<< ..
* Number of selectors 4845251
* pt2_n_tasks_max 384
* Number of tasks 5168191
* Number of fragmented tasks 9100
* Number of threads for PT2 72
* Memory (Gb) 28.91431534577161
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -154.245334 0.158E-02 0.303033 0.777E-02 0.010684 0.325E-03 5603.5760
4 -154.244622 0.134E-02 0.299464 0.662E-02 0.010534 0.279E-03 6966.3956
5 -154.245230 0.121E-02 0.303386 0.654E-02 0.010634 0.239E-03 8192.0479
6 -154.245151 0.982E-03 0.303487 0.528E-02 0.010601 0.196E-03 9479.7659
7 -154.244614 0.985E-03 0.300448 0.538E-02 0.010504 0.191E-03 10437.2599
8 -154.244795 0.869E-03 0.301465 0.475E-02 0.010542 0.169E-03 11620.3061
9 -154.245097 0.807E-03 0.303982 0.479E-02 0.010570 0.150E-03 12757.6668
10 -154.245336 0.756E-03 0.305730 0.462E-02 0.010599 0.136E-03 12960.3599
11 -154.245446 0.679E-03 0.306366 0.418E-02 0.010617 0.120E-03 13263.0789
12 -154.245597 0.645E-03 0.306960 0.389E-02 0.010651 0.116E-03 14090.1739
13 -154.245691 0.600E-03 0.307258 0.365E-02 0.010676 0.107E-03 14383.1122
14 -154.245469 0.600E-03 0.305833 0.369E-02 0.010641 0.105E-03 15216.0349
15 -154.245487 0.558E-03 0.305691 0.344E-02 0.010652 0.984E-04 15726.2034
16 -154.245414 0.528E-03 0.305740 0.320E-02 0.010625 0.977E-04 15789.1008
17 -154.245409 0.495E-03 0.305445 0.302E-02 0.010633 0.920E-04 16008.3569
18 -154.245299 0.477E-03 0.304568 0.298E-02 0.010621 0.862E-04 16541.0597
19 -154.245304 0.450E-03 0.304707 0.282E-02 0.010619 0.815E-04 17372.6802
20 -154.245218 0.436E-03 0.304207 0.272E-02 0.010603 0.790E-04 18206.5039
21 -154.245274 0.420E-03 0.304558 0.261E-02 0.010612 0.762E-04 18346.1246
22 -154.245251 0.401E-03 0.304423 0.249E-02 0.010608 0.727E-04 18697.9032
23 -154.245211 0.385E-03 0.304164 0.240E-02 0.010602 0.697E-04 18960.7232
24 -154.245297 0.374E-03 0.304798 0.235E-02 0.010613 0.676E-04 19352.2245
25 -154.245306 0.359E-03 0.304773 0.225E-02 0.010617 0.649E-04 19590.4016
26 -154.245319 0.345E-03 0.304849 0.216E-02 0.010619 0.624E-04 19781.6500
27 -154.245391 0.339E-03 0.305126 0.210E-02 0.010636 0.625E-04 20506.7117
28 -154.245371 0.328E-03 0.305084 0.202E-02 0.010629 0.605E-04 21142.6609
29 -154.245312 0.321E-03 0.304722 0.198E-02 0.010620 0.592E-04 21833.7169
30 -154.245448 0.336E-03 0.305351 0.204E-02 0.010649 0.622E-04 22431.3380
31 -154.245356 0.338E-03 0.304875 0.203E-02 0.010632 0.627E-04 22652.9814
32 -154.245275 0.337E-03 0.304362 0.203E-02 0.010618 0.621E-04 23245.1885
33 -154.245370 0.350E-03 0.304920 0.210E-02 0.010635 0.641E-04 23560.3598
34 -154.245393 0.340E-03 0.305012 0.204E-02 0.010641 0.624E-04 24240.1108
35 -154.245334 0.336E-03 0.304595 0.202E-02 0.010632 0.612E-04 24488.4989
36 -154.245381 0.336E-03 0.304930 0.203E-02 0.010638 0.607E-04 24820.5925
37 -154.245422 0.330E-03 0.305033 0.198E-02 0.010649 0.601E-04 25038.7324
38 -154.245472 0.325E-03 0.305263 0.194E-02 0.010660 0.595E-04 25185.7086
39 -154.245487 0.317E-03 0.305257 0.189E-02 0.010665 0.582E-04 25431.7414
40 -154.245496 0.312E-03 0.305242 0.185E-02 0.010668 0.578E-04 25632.2872
41 -154.245468 0.306E-03 0.305092 0.181E-02 0.010664 0.565E-04 26151.8194
42 -154.245388 0.309E-03 0.304666 0.182E-02 0.010648 0.574E-04 26614.9825
43 -154.245369 0.302E-03 0.304540 0.178E-02 0.010645 0.561E-04 27180.8514
44 -154.245466 0.311E-03 0.305043 0.182E-02 0.010664 0.575E-04 27302.2246
45 -154.245454 0.304E-03 0.304942 0.179E-02 0.010663 0.563E-04 27572.0479
46 -154.245381 0.307E-03 0.304516 0.180E-02 0.010650 0.564E-04 27660.2579
47 -154.245432 0.303E-03 0.304780 0.178E-02 0.010660 0.555E-04 28193.6952
48 -154.245485 0.302E-03 0.304968 0.175E-02 0.010674 0.560E-04 28390.0770
49 -154.245449 0.298E-03 0.304747 0.173E-02 0.010668 0.551E-04 28574.6169
50 -154.245464 0.296E-03 0.304741 0.172E-02 0.010675 0.549E-04 28891.4834
51 -154.245426 0.293E-03 0.304562 0.169E-02 0.010667 0.544E-04 29154.1891
52 -154.245410 0.287E-03 0.304488 0.166E-02 0.010664 0.534E-04 29422.7709
53 -154.245462 0.292E-03 0.304712 0.167E-02 0.010675 0.546E-04 29548.0958
54 -154.245449 0.287E-03 0.304676 0.164E-02 0.010671 0.537E-04 29793.8017
55 -154.245552 0.300E-03 0.305168 0.169E-02 0.010693 0.569E-04 29970.6988
56 -154.245511 0.297E-03 0.304941 0.168E-02 0.010685 0.561E-04 30087.4478
57 -154.245464 0.295E-03 0.304728 0.166E-02 0.010675 0.560E-04 30157.6675
58 -154.245420 0.293E-03 0.304534 0.164E-02 0.010665 0.560E-04 30380.9654
59 -154.245406 0.290E-03 0.304516 0.164E-02 0.010662 0.548E-04 30458.7716
60 -154.245432 0.286E-03 0.304664 0.162E-02 0.010666 0.540E-04 30634.5338
61 -154.245443 0.281E-03 0.304840 0.157E-02 0.010664 0.533E-04 30825.4974
62 -154.245479 0.278E-03 0.305047 0.156E-02 0.010670 0.528E-04 30977.0662
63 -154.245544 0.282E-03 0.305506 0.160E-02 0.010680 0.528E-04 31208.2848
64 -154.245553 0.277E-03 0.305567 0.158E-02 0.010681 0.520E-04 31247.8605
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269 -154.245142 0.131E-03 0.303065 0.744E-03 0.010612 0.240E-04 49932.6623
270 -154.245132 0.130E-03 0.303007 0.744E-03 0.010611 0.240E-04 50010.3685
271 -154.245149 0.131E-03 0.303106 0.748E-03 0.010614 0.241E-04 50087.4527
272 -154.245173 0.132E-03 0.303251 0.750E-03 0.010618 0.242E-04 50207.1351
273 -154.245159 0.132E-03 0.303161 0.752E-03 0.010615 0.242E-04 50221.4520
274 -154.245174 0.132E-03 0.303233 0.753E-03 0.010619 0.243E-04 50237.7759
275 -154.245180 0.132E-03 0.303271 0.751E-03 0.010620 0.243E-04 50313.9050
276 -154.245184 0.132E-03 0.303293 0.749E-03 0.010620 0.242E-04 50391.5857
277 -154.245190 0.131E-03 0.303321 0.747E-03 0.010622 0.242E-04 50470.7787
278 -154.245181 0.131E-03 0.303279 0.745E-03 0.010620 0.241E-04 50484.0889
279 -154.245173 0.131E-03 0.303243 0.743E-03 0.010618 0.241E-04 50519.1210
280 -154.245173 0.130E-03 0.303232 0.741E-03 0.010618 0.240E-04 50565.6090
281 -154.245172 0.130E-03 0.303220 0.738E-03 0.010618 0.239E-04 50648.6881
282 -154.245172 0.129E-03 0.303211 0.736E-03 0.010619 0.239E-04 50659.6410
283 -154.245151 0.129E-03 0.303102 0.734E-03 0.010615 0.238E-04 50666.5449
284 -154.245161 0.129E-03 0.303160 0.734E-03 0.010617 0.237E-04 50788.9839
285 -154.245164 0.128E-03 0.303179 0.732E-03 0.010617 0.237E-04 50798.0689
286 -154.245151 0.129E-03 0.303101 0.733E-03 0.010615 0.237E-04 50824.9041
287 -154.245147 0.128E-03 0.303077 0.731E-03 0.010614 0.236E-04 50897.1613
288 -154.245136 0.128E-03 0.303010 0.731E-03 0.010612 0.236E-04 50976.8059
289 -154.245147 0.128E-03 0.303059 0.731E-03 0.010615 0.237E-04 51019.2924
290 -154.245141 0.128E-03 0.303023 0.729E-03 0.010613 0.236E-04 51083.6800
291 -154.245143 0.128E-03 0.303041 0.727E-03 0.010614 0.235E-04 51092.6569
292 -154.245159 0.128E-03 0.303125 0.729E-03 0.010617 0.236E-04 51162.8456
293 -154.245165 0.128E-03 0.303156 0.727E-03 0.010618 0.236E-04 51262.9370
294 -154.245157 0.128E-03 0.303107 0.726E-03 0.010616 0.235E-04 51389.4313
296 -154.245149 0.127E-03 0.303073 0.722E-03 0.010615 0.234E-04 51438.6620
297 -154.245136 0.127E-03 0.303004 0.721E-03 0.010612 0.234E-04 51519.0140
298 -154.245137 0.127E-03 0.303005 0.719E-03 0.010613 0.234E-04 51593.0866
299 -154.245133 0.126E-03 0.302984 0.717E-03 0.010612 0.233E-04 51685.4110
300 -154.245129 0.126E-03 0.302962 0.715E-03 0.010611 0.232E-04 51694.4488
301 -154.245139 0.126E-03 0.303001 0.713E-03 0.010613 0.233E-04 51711.2818
302 -154.245135 0.126E-03 0.302982 0.711E-03 0.010613 0.232E-04 51775.0108
303 -154.245137 0.125E-03 0.302996 0.709E-03 0.010613 0.231E-04 51811.0444
304 -154.245127 0.125E-03 0.302934 0.709E-03 0.010611 0.231E-04 51827.7000
305 -154.245144 0.126E-03 0.303013 0.711E-03 0.010615 0.233E-04 51891.8785
306 -154.245144 0.125E-03 0.303009 0.709E-03 0.010615 0.232E-04 51986.8068
307 -154.245145 0.125E-03 0.303005 0.707E-03 0.010616 0.231E-04 52102.1565
308 -154.245144 0.125E-03 0.303003 0.705E-03 0.010615 0.231E-04 52156.4703
310 -154.245140 0.124E-03 0.302973 0.701E-03 0.010615 0.229E-04 52285.6254
311 -154.245128 0.124E-03 0.302905 0.702E-03 0.010613 0.229E-04 52353.8671
312 -154.245131 0.124E-03 0.302925 0.700E-03 0.010613 0.229E-04 52429.4959
313 -154.245126 0.123E-03 0.302907 0.698E-03 0.010612 0.228E-04 52495.7909
314 -154.245121 0.123E-03 0.302873 0.696E-03 0.010611 0.227E-04 52532.3712
316 -154.245133 0.122E-03 0.302943 0.693E-03 0.010613 0.226E-04 52630.0679
317 -154.245122 0.122E-03 0.302871 0.695E-03 0.010611 0.226E-04 52723.9242
318 -154.245115 0.122E-03 0.302832 0.694E-03 0.010610 0.226E-04 52737.0090
319 -154.245120 0.122E-03 0.302852 0.692E-03 0.010611 0.225E-04 52763.7440
320 -154.245113 0.122E-03 0.302816 0.690E-03 0.010610 0.225E-04 52857.4149
321 -154.245119 0.122E-03 0.302844 0.689E-03 0.010611 0.225E-04 52873.6989
322 -154.245110 0.121E-03 0.302793 0.689E-03 0.010609 0.225E-04 52970.4195
323 -154.245105 0.121E-03 0.302770 0.687E-03 0.010608 0.224E-04 52988.6669
324 -154.245105 0.121E-03 0.302762 0.685E-03 0.010608 0.224E-04 53028.0959
325 -154.245100 0.121E-03 0.302740 0.683E-03 0.010608 0.223E-04 53078.0616
326 -154.245108 0.120E-03 0.302786 0.682E-03 0.010609 0.223E-04 53084.7969
327 -154.245098 0.120E-03 0.302730 0.683E-03 0.010607 0.223E-04 53111.4778
328 -154.245102 0.120E-03 0.302749 0.681E-03 0.010608 0.222E-04 53222.0749
329 -154.245098 0.120E-03 0.302739 0.679E-03 0.010607 0.222E-04 53325.9950
330 -154.245105 0.120E-03 0.302770 0.677E-03 0.010608 0.222E-04 53365.5424
331 -154.245115 0.118E-03 0.302847 0.668E-03 0.010610 0.220E-04 53452.8470
332 -154.245121 0.118E-03 0.302877 0.666E-03 0.010611 0.219E-04 53483.5734
333 -154.245118 0.118E-03 0.302858 0.665E-03 0.010610 0.219E-04 53490.3683
334 -154.245114 0.118E-03 0.302848 0.663E-03 0.010609 0.219E-04 53497.9909
335 -154.245106 0.118E-03 0.302804 0.662E-03 0.010607 0.218E-04 53538.4579
336 -154.245116 0.118E-03 0.302850 0.662E-03 0.010610 0.219E-04 53562.3029
337 -154.245118 0.117E-03 0.302862 0.660E-03 0.010610 0.218E-04 53577.1578
338 -154.245122 0.117E-03 0.302893 0.659E-03 0.010610 0.218E-04 53602.8839
339 -154.245124 0.117E-03 0.302905 0.657E-03 0.010611 0.217E-04 53611.1361
340 -154.245126 0.116E-03 0.302914 0.655E-03 0.010611 0.217E-04 53644.1678
342 -154.245117 0.116E-03 0.302869 0.653E-03 0.010609 0.216E-04 53757.8957
343 -154.245110 0.116E-03 0.302820 0.653E-03 0.010608 0.215E-04 53808.6697
345 -154.245116 0.115E-03 0.302864 0.650E-03 0.010609 0.214E-04 53815.3959
346 -154.245108 0.115E-03 0.302810 0.650E-03 0.010608 0.214E-04 53927.2219
347 -154.245123 0.117E-03 0.302889 0.657E-03 0.010611 0.217E-04 53987.7929
348 -154.245123 0.116E-03 0.302884 0.655E-03 0.010611 0.216E-04 54003.6163
349 -154.245132 0.116E-03 0.302930 0.655E-03 0.010613 0.216E-04 54041.4456
350 -154.245126 0.116E-03 0.302902 0.654E-03 0.010612 0.216E-04 54119.1254
351 -154.245123 0.116E-03 0.302894 0.652E-03 0.010611 0.215E-04 54167.1997
352 -154.245129 0.116E-03 0.302928 0.651E-03 0.010612 0.215E-04 54239.2659
353 -154.245125 0.115E-03 0.302913 0.649E-03 0.010611 0.215E-04 54268.9355
354 -154.245126 0.115E-03 0.302923 0.648E-03 0.010611 0.214E-04 54272.1894
355 -154.245133 0.115E-03 0.302955 0.647E-03 0.010612 0.214E-04 54277.2439
356 -154.245137 0.115E-03 0.302972 0.645E-03 0.010613 0.214E-04 54329.5151
357 -154.245135 0.114E-03 0.302949 0.644E-03 0.010613 0.213E-04 54429.4020
358 -154.245126 0.114E-03 0.302904 0.643E-03 0.010612 0.213E-04 54466.0814
359 -154.245119 0.114E-03 0.302863 0.643E-03 0.010610 0.213E-04 54525.7911
360 -154.245136 0.115E-03 0.302961 0.648E-03 0.010613 0.215E-04 54588.0619
361 -154.245146 0.115E-03 0.303023 0.650E-03 0.010615 0.215E-04 54697.3147
362 -154.245150 0.115E-03 0.303043 0.648E-03 0.010616 0.214E-04 54700.3392
363 -154.245150 0.115E-03 0.303046 0.646E-03 0.010616 0.214E-04 54736.8238
364 -154.245149 0.115E-03 0.303042 0.645E-03 0.010615 0.213E-04 54807.9394
365 -154.245152 0.114E-03 0.303051 0.643E-03 0.010616 0.213E-04 54816.2893
366 -154.245159 0.114E-03 0.303105 0.643E-03 0.010617 0.212E-04 54823.6739
367 -154.245152 0.114E-03 0.303069 0.643E-03 0.010616 0.212E-04 54857.5109
368 -154.245165 0.112E-03 0.303125 0.634E-03 0.010619 0.209E-04 54886.8808
369 -154.245166 0.112E-03 0.303124 0.633E-03 0.010619 0.208E-04 54925.6507
370 -154.245163 0.112E-03 0.303115 0.631E-03 0.010618 0.208E-04 54964.1881
371 -154.245159 0.112E-03 0.303105 0.629E-03 0.010617 0.207E-04 55049.9561
372 -154.245161 0.111E-03 0.303116 0.628E-03 0.010617 0.207E-04 55130.3759
373 -154.245171 0.111E-03 0.303164 0.628E-03 0.010619 0.207E-04 55156.9779
374 -154.245170 0.111E-03 0.303161 0.626E-03 0.010620 0.207E-04 55249.0359
375 -154.245174 0.111E-03 0.303184 0.625E-03 0.010620 0.206E-04 55267.8223
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 11.803989 GB ] [ VIRT MEM : 18.265862 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 167748.560662 s ] [ CPU TIME: 7625107.232111 s ] <<<<< ..
* Number of generators 4798541
* Number of comb teeth 100
.. >>>>> [ RES MEM : 11.839867 GB ] [ VIRT MEM : 18.301998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 167748.769078 s ] [ CPU TIME: 7625107.391616 s ] <<<<< ..
* Number of selectors 4798541
* pt2_n_tasks_max 384
* Number of tasks 5107065
* Number of fragmented tasks 8583
* Number of threads for PT2 72
* Memory (Gb) 28.91061418902129
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -154.240064 0.239E-02 0.308991 0.158E-01 0.010706 0.349E-03 5786.1509
4 -154.239235 0.183E-02 0.303825 0.120E-01 0.010570 0.274E-03 7134.6877
5 -154.239322 0.141E-02 0.303901 0.917E-02 0.010595 0.212E-03 8354.8059
6 -154.238861 0.126E-02 0.300790 0.817E-02 0.010527 0.193E-03 9581.2668
7 -154.238042 0.137E-02 0.295768 0.867E-02 0.010389 0.221E-03 10541.8169
8 -154.238295 0.123E-02 0.297347 0.771E-02 0.010429 0.198E-03 11704.2058
9 -154.238127 0.109E-02 0.296184 0.686E-02 0.010404 0.175E-03 12831.2849
10 -154.237861 0.101E-02 0.294378 0.640E-02 0.010365 0.161E-03 12995.9818
11 -154.238457 0.107E-02 0.297729 0.669E-02 0.010473 0.176E-03 13291.3944
12 -154.238631 0.994E-03 0.298593 0.616E-02 0.010508 0.164E-03 14090.7695
13 -154.238580 0.905E-03 0.298447 0.559E-02 0.010494 0.150E-03 14374.5610
14 -154.238664 0.853E-03 0.298929 0.527E-02 0.010511 0.141E-03 15017.5454
15 -154.239287 0.102E-02 0.302571 0.615E-02 0.010620 0.172E-03 15530.1115
16 -154.239075 0.980E-03 0.301277 0.592E-02 0.010585 0.166E-03 15597.2626
17 -154.239077 0.920E-03 0.301118 0.556E-02 0.010592 0.156E-03 15822.1215
18 -154.238956 0.875E-03 0.300492 0.527E-02 0.010569 0.148E-03 16340.0585
19 -154.239021 0.829E-03 0.301038 0.501E-02 0.010575 0.140E-03 17169.1785
20 -154.239209 0.808E-03 0.301970 0.484E-02 0.010614 0.139E-03 17948.1651
21 -154.239333 0.779E-03 0.302673 0.466E-02 0.010636 0.134E-03 18043.2889
22 -154.239302 0.748E-03 0.302500 0.446E-02 0.010630 0.129E-03 18448.4921
23 -154.239413 0.723E-03 0.303340 0.435E-02 0.010643 0.124E-03 18664.0703
24 -154.239353 0.694E-03 0.302929 0.418E-02 0.010634 0.119E-03 19155.0286
25 -154.239261 0.671E-03 0.302458 0.403E-02 0.010616 0.115E-03 19373.9604
26 -154.239164 0.652E-03 0.301789 0.393E-02 0.010603 0.111E-03 19559.1217
27 -154.239159 0.627E-03 0.301812 0.378E-02 0.010600 0.107E-03 20284.2928
28 -154.239256 0.615E-03 0.302095 0.368E-02 0.010626 0.106E-03 20970.7994
29 -154.239343 0.600E-03 0.302632 0.359E-02 0.010640 0.104E-03 21556.1505
30 -154.239365 0.580E-03 0.302763 0.347E-02 0.010643 0.100E-03 22128.2889
31 -154.239309 0.563E-03 0.302471 0.337E-02 0.010632 0.975E-04 22336.6703
32 -154.239332 0.546E-03 0.302610 0.327E-02 0.010635 0.943E-04 22877.5591
33 -154.239308 0.530E-03 0.302293 0.318E-02 0.010636 0.914E-04 23134.0550
34 -154.239237 0.519E-03 0.301876 0.312E-02 0.010625 0.894E-04 23810.3201
35 -154.239222 0.498E-03 0.301935 0.299E-02 0.010617 0.862E-04 24086.7706
36 -154.239217 0.484E-03 0.301854 0.290E-02 0.010618 0.838E-04 24311.9578
37 -154.239347 0.488E-03 0.302569 0.291E-02 0.010642 0.849E-04 24506.2574
38 -154.239286 0.474E-03 0.302191 0.284E-02 0.010631 0.820E-04 24672.3500
39 -154.239224 0.466E-03 0.301907 0.278E-02 0.010618 0.810E-04 24892.8651
40 -154.239211 0.454E-03 0.301866 0.271E-02 0.010614 0.790E-04 25125.3872
41 -154.239307 0.453E-03 0.302564 0.273E-02 0.010627 0.782E-04 25555.2409
42 -154.239310 0.444E-03 0.302602 0.268E-02 0.010627 0.764E-04 25971.6621
43 -154.239238 0.439E-03 0.302175 0.265E-02 0.010614 0.756E-04 26521.1881
44 -154.239258 0.429E-03 0.302232 0.259E-02 0.010620 0.741E-04 26636.1290
45 -154.239274 0.416E-03 0.302285 0.251E-02 0.010624 0.716E-04 26866.2728
46 -154.239261 0.407E-03 0.302210 0.246E-02 0.010622 0.701E-04 26969.9574
47 -154.239311 0.403E-03 0.302541 0.244E-02 0.010629 0.693E-04 27483.3314
48 -154.239254 0.399E-03 0.302218 0.241E-02 0.010619 0.687E-04 27656.3758
49 -154.239295 0.393E-03 0.302395 0.236E-02 0.010628 0.678E-04 27807.9201
50 -154.239241 0.393E-03 0.302127 0.235E-02 0.010617 0.681E-04 28081.9130
51 -154.239236 0.385E-03 0.302189 0.231E-02 0.010614 0.669E-04 28327.1578
52 -154.239220 0.378E-03 0.302158 0.226E-02 0.010609 0.657E-04 28547.5911
53 -154.239244 0.377E-03 0.302285 0.226E-02 0.010614 0.652E-04 28656.5576
54 -154.239256 0.370E-03 0.302254 0.222E-02 0.010619 0.642E-04 28892.0512
55 -154.239248 0.363E-03 0.302232 0.218E-02 0.010617 0.631E-04 29076.8111
56 -154.239297 0.359E-03 0.302557 0.216E-02 0.010624 0.623E-04 29197.8603
57 -154.239284 0.353E-03 0.302486 0.212E-02 0.010622 0.612E-04 29263.5515
58 -154.239335 0.351E-03 0.302800 0.211E-02 0.010630 0.608E-04 29484.9234
59 -154.239355 0.345E-03 0.302990 0.208E-02 0.010631 0.597E-04 29551.8183
60 -154.239329 0.340E-03 0.302775 0.205E-02 0.010629 0.588E-04 29683.9006
61 -154.239299 0.336E-03 0.302629 0.203E-02 0.010623 0.581E-04 29819.5265
62 -154.239362 0.328E-03 0.302909 0.197E-02 0.010636 0.571E-04 29982.8920
63 -154.239362 0.323E-03 0.302946 0.194E-02 0.010635 0.562E-04 30217.3987
64 -154.239340 0.319E-03 0.302811 0.192E-02 0.010631 0.554E-04 30240.7657
65 -154.239341 0.314E-03 0.302840 0.189E-02 0.010631 0.546E-04 30315.8331
67 -154.239339 0.306E-03 0.302827 0.184E-02 0.010630 0.533E-04 30413.2331
68 -154.239378 0.308E-03 0.303035 0.184E-02 0.010638 0.537E-04 30596.6418
69 -154.239359 0.304E-03 0.302894 0.182E-02 0.010635 0.529E-04 30787.5011
70 -154.239366 0.299E-03 0.302873 0.180E-02 0.010638 0.523E-04 30807.8913
71 -154.239390 0.296E-03 0.303094 0.178E-02 0.010640 0.516E-04 31032.3389
72 -154.239403 0.292E-03 0.303176 0.176E-02 0.010642 0.509E-04 31037.4920
73 -154.239397 0.288E-03 0.303145 0.174E-02 0.010641 0.502E-04 31106.6962
74 -154.239339 0.292E-03 0.302832 0.176E-02 0.010630 0.509E-04 31346.2958
75 -154.239364 0.290E-03 0.302988 0.174E-02 0.010634 0.503E-04 31448.2225
76 -154.239337 0.287E-03 0.302839 0.172E-02 0.010629 0.499E-04 31530.1939
77 -154.239337 0.283E-03 0.302834 0.170E-02 0.010629 0.492E-04 31745.4100
78 -154.239319 0.280E-03 0.302736 0.168E-02 0.010625 0.487E-04 31910.5101
79 -154.239308 0.277E-03 0.302675 0.166E-02 0.010624 0.481E-04 31938.3928
80 -154.239277 0.271E-03 0.302490 0.163E-02 0.010618 0.471E-04 32173.2881
81 -154.239274 0.268E-03 0.302439 0.161E-02 0.010619 0.466E-04 32261.4477
82 -154.239274 0.265E-03 0.302479 0.159E-02 0.010618 0.460E-04 32413.7162
83 -154.239295 0.262E-03 0.302585 0.158E-02 0.010622 0.456E-04 32418.3145
84 -154.239285 0.259E-03 0.302500 0.156E-02 0.010621 0.451E-04 32596.9771
85 -154.239242 0.260E-03 0.302265 0.156E-02 0.010613 0.453E-04 32734.7469
86 -154.239244 0.256E-03 0.302292 0.154E-02 0.010612 0.445E-04 32907.2598
87 -154.239254 0.253E-03 0.302339 0.152E-02 0.010614 0.441E-04 33108.3901
88 -154.239263 0.251E-03 0.302363 0.150E-02 0.010616 0.436E-04 33114.8179
89 -154.239269 0.248E-03 0.302397 0.149E-02 0.010617 0.431E-04 33237.7894
90 -154.239305 0.248E-03 0.302600 0.149E-02 0.010624 0.431E-04 33263.4751
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296 -154.239324 0.124E-03 0.303019 0.712E-03 0.010616 0.227E-04 49683.9170
297 -154.239318 0.124E-03 0.302985 0.711E-03 0.010615 0.226E-04 49772.7640
298 -154.239317 0.124E-03 0.302974 0.708E-03 0.010615 0.226E-04 49829.2830
299 -154.239323 0.123E-03 0.303021 0.707E-03 0.010616 0.225E-04 49908.2112
300 -154.239331 0.123E-03 0.303057 0.706E-03 0.010618 0.225E-04 49941.0946
301 -154.239321 0.123E-03 0.303004 0.706E-03 0.010616 0.225E-04 49943.3592
302 -154.239320 0.123E-03 0.302994 0.703E-03 0.010616 0.224E-04 50016.8070
303 -154.239325 0.123E-03 0.303024 0.702E-03 0.010617 0.223E-04 50025.0680
304 -154.239333 0.122E-03 0.303056 0.700E-03 0.010618 0.223E-04 50058.4150
305 -154.239335 0.122E-03 0.303067 0.698E-03 0.010619 0.223E-04 50091.9031
306 -154.239340 0.122E-03 0.303102 0.696E-03 0.010619 0.222E-04 50169.6281
307 -154.239340 0.121E-03 0.303106 0.694E-03 0.010619 0.221E-04 50283.4659
308 -154.239333 0.121E-03 0.303073 0.691E-03 0.010618 0.220E-04 50330.5483
309 -154.239329 0.120E-03 0.303036 0.690E-03 0.010618 0.220E-04 50341.7102
310 -154.239325 0.120E-03 0.303015 0.688E-03 0.010617 0.219E-04 50450.8060
311 -154.239320 0.120E-03 0.302985 0.687E-03 0.010616 0.219E-04 50530.3620
312 -154.239314 0.120E-03 0.302946 0.685E-03 0.010615 0.218E-04 50628.0675
313 -154.239306 0.120E-03 0.302898 0.685E-03 0.010614 0.218E-04 50672.6606
314 -154.239307 0.119E-03 0.302909 0.683E-03 0.010614 0.217E-04 50684.6480
315 -154.239305 0.119E-03 0.302903 0.681E-03 0.010613 0.216E-04 50704.6042
316 -154.239306 0.118E-03 0.302925 0.679E-03 0.010613 0.216E-04 50780.3122
317 -154.239313 0.118E-03 0.302960 0.678E-03 0.010615 0.216E-04 50896.4201
318 -154.239309 0.118E-03 0.302941 0.676E-03 0.010614 0.215E-04 50904.5645
319 -154.239301 0.118E-03 0.302888 0.676E-03 0.010612 0.215E-04 50935.7991
320 -154.239301 0.118E-03 0.302892 0.674E-03 0.010612 0.214E-04 51008.5631
321 -154.239316 0.118E-03 0.302989 0.679E-03 0.010615 0.215E-04 51014.9980
322 -154.239303 0.118E-03 0.302915 0.681E-03 0.010612 0.215E-04 51125.7630
323 -154.239321 0.119E-03 0.303014 0.686E-03 0.010616 0.217E-04 51139.0632
324 -154.239317 0.119E-03 0.303017 0.681E-03 0.010614 0.217E-04 51166.1197
325 -154.239311 0.119E-03 0.302983 0.680E-03 0.010613 0.217E-04 51208.2912
326 -154.239310 0.118E-03 0.302973 0.678E-03 0.010613 0.216E-04 51217.3187
327 -154.239307 0.118E-03 0.302959 0.676E-03 0.010612 0.215E-04 51239.9671
328 -154.239308 0.118E-03 0.302961 0.674E-03 0.010612 0.215E-04 51351.3631
329 -154.239306 0.117E-03 0.302958 0.672E-03 0.010612 0.214E-04 51429.7291
330 -154.239299 0.117E-03 0.302922 0.670E-03 0.010610 0.214E-04 51463.1256
331 -154.239297 0.117E-03 0.302909 0.669E-03 0.010610 0.213E-04 51556.9077
332 -154.239296 0.117E-03 0.302905 0.667E-03 0.010610 0.213E-04 51587.8158
333 -154.239297 0.116E-03 0.302915 0.665E-03 0.010610 0.212E-04 51620.9842
335 -154.239305 0.117E-03 0.302962 0.668E-03 0.010612 0.213E-04 51662.4131
336 -154.239309 0.116E-03 0.302971 0.666E-03 0.010613 0.212E-04 51676.0260
337 -154.239300 0.116E-03 0.302922 0.666E-03 0.010611 0.212E-04 51697.3940
339 -154.239303 0.116E-03 0.302939 0.667E-03 0.010611 0.212E-04 51712.2439
340 -154.239303 0.116E-03 0.302937 0.663E-03 0.010611 0.211E-04 51734.6693
341 -154.239297 0.116E-03 0.302902 0.662E-03 0.010610 0.211E-04 51737.3202
342 -154.239287 0.116E-03 0.302837 0.663E-03 0.010609 0.211E-04 51853.1990
343 -154.239284 0.115E-03 0.302817 0.662E-03 0.010608 0.210E-04 51893.1234
345 -154.239275 0.115E-03 0.302767 0.659E-03 0.010607 0.209E-04 51933.2446
346 -154.239272 0.115E-03 0.302753 0.657E-03 0.010606 0.209E-04 52019.8262
347 -154.239268 0.114E-03 0.302728 0.656E-03 0.010605 0.208E-04 52054.3151
348 -154.239274 0.114E-03 0.302763 0.655E-03 0.010606 0.208E-04 52088.0223
349 -154.239269 0.114E-03 0.302731 0.653E-03 0.010606 0.207E-04 52101.9259
350 -154.239273 0.114E-03 0.302754 0.652E-03 0.010606 0.207E-04 52202.1421
351 -154.239277 0.113E-03 0.302779 0.651E-03 0.010607 0.206E-04 52236.9231
352 -154.239279 0.113E-03 0.302791 0.649E-03 0.010608 0.206E-04 52272.5621
353 -154.239282 0.113E-03 0.302813 0.647E-03 0.010608 0.205E-04 52278.7163
354 -154.239279 0.113E-03 0.302797 0.646E-03 0.010607 0.205E-04 52287.9974
355 -154.239272 0.112E-03 0.302765 0.645E-03 0.010606 0.204E-04 52313.0847
356 -154.239265 0.112E-03 0.302726 0.644E-03 0.010605 0.204E-04 52320.7751
357 -154.239268 0.112E-03 0.302741 0.642E-03 0.010605 0.204E-04 52410.4391
358 -154.239266 0.112E-03 0.302736 0.644E-03 0.010605 0.204E-04 52440.9100
359 -154.239259 0.112E-03 0.302694 0.644E-03 0.010604 0.203E-04 52511.7742
360 -154.239260 0.112E-03 0.302696 0.642E-03 0.010604 0.203E-04 52564.0830
361 -154.239270 0.112E-03 0.302752 0.643E-03 0.010606 0.203E-04 52672.5820
363 -154.239270 0.112E-03 0.302745 0.640E-03 0.010606 0.203E-04 52718.2604
364 -154.239268 0.111E-03 0.302737 0.638E-03 0.010606 0.202E-04 52783.1298
365 -154.239263 0.111E-03 0.302707 0.637E-03 0.010604 0.202E-04 52794.0517
366 -154.239261 0.111E-03 0.302693 0.636E-03 0.010604 0.201E-04 52806.0514
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.061996347467507E-002 2.372240825808362E-005
2.372240825808362E-005 1.060408269514060E-002
-------
.. >>>>> [ RES MEM : 11.146893 GB ] [ VIRT MEM : 17.312668 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 220608.088102 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 5101338
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.014026 1.000000
.. >>>>> [ RES MEM : 10.988503 GB ] [ VIRT MEM : 17.153481 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 220608.346489 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 5101338
* pt2_n_tasks_max 384
Using 1/c_max^2 weight in selection
# Total weight 1.014026 1.000000
* Correlation ratio 0.9140369242397646
Summary at N_det = 5535430
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.18954724 -154.18371154
# Excit. (au) 0.00000000 0.00583570
# Excit. (eV) 0.00000000 0.15879765
# PT2 -0.05562638 0.00011093 -0.05554905 0.00011080
# rPT2 -0.05504184 0.00010976 -0.05496618 0.00010964
#
# E+PT2 -154.24517362 0.00011093 -154.23926058 0.00011080
# E+rPT2 -154.24458908 0.00010976 -154.23867772 0.00010964
# Excit. (au) 0.00000000 0.00015687 0.00591304 0.00015679
# Excit. (eV) 0.00000000 0.00426871 0.16090199 0.00426636
# ============ ============================= =============================
N_det = 5535430
N_states = 2
N_cfg = 209363
* State 1
< S^2 > = 1.052201351053543E-010
E = -154.189547240464
Variance = 0.303184444329498 +/- 6.250572860742057E-004
PT norm = 0.103053207008201 +/- 1.000076034051908E-004
PT2 = -5.562637844296016E-002 +/- 1.109253682623562E-004
rPT2 = -5.504183615343167E-002 +/- 1.097597240024596E-004
E+PT2 = -154.245173618907 +/- 1.109253682623562E-004
E+rPT2 = -154.244589076617 +/- 1.097597240024596E-004
* State 2
< S^2 > = 1.99999993616369
E = -154.183711536874
Variance = 0.302692958079995 +/- 6.357521254196153E-004
PT norm = 0.102976126821417 +/- 9.778193845863726E-005
PT2 = -5.554904518101029E-002 +/- 1.108031009726754E-004
rPT2 = -5.496617927058904E-002 +/- 1.096404644212191E-004
E+PT2 = -154.239260582055 +/- 1.108031009726754E-004
E+rPT2 = -154.238677716144 +/- 1.096404644212191E-004
-----
Variational Energy difference (au | eV)
Delta E = 5.835703590065577E-003 0.158797645070379
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 5.913036852007107E-003 0.160901991134637
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 5.911360472912033E-003 0.160856374518159
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.895822691270
Vee = 149.144557045271
Vecp = 0.000000000000000E+000
T = 154.111898798490
State 2
---------
Vnn = 99.4498196070447
Ven = -556.787459681746
Vee = 149.093765187215
Vecp = 0.000000000000000E+000
T = 154.060163350612
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0629 -154.25383060
-0.0712 -154.25387085
-0.0807 -154.25283806
-0.0934 -154.25311964
-0.1183 -154.25165410
-0.1601 -154.25088663
-0.2173 -154.25027586
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0629 -154.24699442 0.00683618 0.18602189
-0.0714 -154.24653002 0.00734083 0.19975423
-0.0801 -154.24749977 0.00533829 0.14526241
-0.0929 -154.24695520 0.00616443 0.16774278
-0.1160 -154.24622628 0.00542782 0.14769856
-0.1574 -154.24505197 0.00583467 0.15876939
-0.2126 -154.24504709 0.00522877 0.14228208
=========== =================== =================== ===================
* Number of unique alpha determinants 843658
* Number of unique beta determinants 843658
* Saved determinants 13155666
.. >>>>> [ RES MEM : 17.173061 GB ] [ VIRT MEM : 22.948444 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 239041.107936 s ] [ CPU TIME: ************** s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 16
* Number of determinants 13155666
* Number of threads for diagonalization 72
* Memory(Gb) 76.20354790613055
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
0 -154.1771503358 0.007094 0.655E-02 -154.1710254868 2.001835 0.674E-02
1 -154.1972244660 0.000590 0.446E-03 -154.1913379931 2.000152 0.465E-03
2 -154.1984220511 0.000092 0.477E-04 -154.1925896185 2.000036 0.515E-04
3 -154.1985593458 0.000017 0.857E-05 -154.1927370647 2.000011 0.894E-05
4 -154.1985822537 0.000003 0.134E-05 -154.1927617070 2.000003 0.145E-05
5 -154.1985859513 0.000001 0.242E-06 -154.1927659389 2.000001 0.307E-06
6 -154.1985866470 0.000000 0.446E-07 -154.1927668422 2.000000 0.652E-07
7 -154.1985867784 0.000000 0.821E-08 -154.1927670322 2.000000 0.136E-07
8 -154.1985868032 0.000000 0.162E-08 -154.1927670714 2.000000 0.268E-08
9 -154.1985868082 0.000000 0.324E-09 -154.1927670790 2.000000 0.519E-09
10 -154.1985868092 0.000000 0.653E-10 -154.1927670805 2.000000 0.102E-09
11 -154.1985868094 -0.000000 0.129E-10 -154.1927670808 2.000000 0.207E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 73.779999 GB ] [ VIRT MEM : 86.588089 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 351339.682317 s ] [ CPU TIME: ************** s ] <<<<< ..
.. >>>>> [ RES MEM : 16.538029 GB ] [ VIRT MEM : 22.287781 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 351344.954525 s ] [ CPU TIME: ************** s ] <<<<< ..
* Energy of state 1 -154.1985868094291
* S^2 of state 1 -0.2140497640747028E-10
* Energy of state 2 -154.1927670808484
* S^2 of state 2 2.000000030409935
* Saved determinants 13155666
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 12.227276 GB ] [ VIRT MEM : 17.956554 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 351545.169764 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 11526005
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.014306 1.000000
.. >>>>> [ RES MEM : 12.536579 GB ] [ VIRT MEM : 18.317585 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 351551.894719 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 11526005
* pt2_n_tasks_max 384
* PT2 Energy denominator -154.1985868094291
* PT2 Energy denominator -154.1927670808484
.. >>>>> [ RES MEM : 16.386879 GB ] [ VIRT MEM : 22.245327 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 351561.947833 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 10870882
* Number of comb teeth 100
.. >>>>> [ RES MEM : 16.467960 GB ] [ VIRT MEM : 22.326385 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 351562.318192 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 10870882
* pt2_n_tasks_max 384
* Number of tasks 11202682
* Number of fragmented tasks 9430
* Number of threads for PT2 72
* Memory (Gb) 30.99761246196926
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -154.245689 0.757E-03 0.263410 0.453E-02 0.008759 0.115E-03 2758.9916
4 -154.245827 0.580E-03 0.264591 0.354E-02 0.008769 0.882E-04 3412.4339
5 -154.245652 0.501E-03 0.263639 0.295E-02 0.008740 0.798E-04 3980.3267
6 -154.246285 0.782E-03 0.267426 0.466E-02 0.008843 0.127E-03 4619.5681
7 -154.246520 0.702E-03 0.269382 0.442E-02 0.008872 0.111E-03 5074.4457
8 -154.246661 0.622E-03 0.270297 0.392E-02 0.008895 0.984E-04 5657.9078
9 -154.246316 0.646E-03 0.268606 0.385E-02 0.008826 0.111E-03 6251.4496
10 -154.246144 0.602E-03 0.267363 0.365E-02 0.008802 0.102E-03 6314.4670
11 -154.245712 0.681E-03 0.264821 0.410E-02 0.008727 0.116E-03 6425.7443
12 -154.245726 0.617E-03 0.264652 0.373E-02 0.008735 0.105E-03 6842.0743
13 -154.245824 0.580E-03 0.265194 0.348E-02 0.008753 0.997E-04 6972.5145
14 -154.246036 0.577E-03 0.266273 0.338E-02 0.008793 0.101E-03 7314.1728
15 -154.246051 0.536E-03 0.266557 0.316E-02 0.008789 0.938E-04 7585.4875
16 -154.245896 0.525E-03 0.265849 0.305E-02 0.008755 0.933E-04 7646.2706
17 -154.245888 0.493E-03 0.265840 0.286E-02 0.008751 0.876E-04 7753.0067
18 -154.246121 0.521E-03 0.267169 0.302E-02 0.008793 0.929E-04 8050.0071
19 -154.246008 0.508E-03 0.266390 0.297E-02 0.008776 0.899E-04 8469.2545
20 -154.246048 0.483E-03 0.266639 0.283E-02 0.008783 0.855E-04 8876.8609
21 -154.246143 0.469E-03 0.267286 0.277E-02 0.008797 0.825E-04 8921.5501
22 -154.246353 0.497E-03 0.268429 0.289E-02 0.008836 0.883E-04 9090.4370
23 -154.246174 0.507E-03 0.267403 0.295E-02 0.008804 0.905E-04 9237.7099
24 -154.246171 0.486E-03 0.267377 0.282E-02 0.008803 0.866E-04 9432.3494
25 -154.246102 0.469E-03 0.267035 0.272E-02 0.008789 0.840E-04 9539.4062
26 -154.245976 0.468E-03 0.266411 0.269E-02 0.008764 0.843E-04 9607.1979
27 -154.245912 0.454E-03 0.265929 0.263E-02 0.008756 0.815E-04 9978.6794
28 -154.245990 0.445E-03 0.266276 0.256E-02 0.008772 0.803E-04 10324.9312
29 -154.245961 0.430E-03 0.266164 0.247E-02 0.008766 0.777E-04 10667.2054
30 -154.245976 0.415E-03 0.266210 0.238E-02 0.008768 0.751E-04 10982.6762
31 -154.246028 0.404E-03 0.266613 0.234E-02 0.008775 0.727E-04 11080.0298
32 -154.246086 0.396E-03 0.266855 0.228E-02 0.008788 0.715E-04 11391.5653
33 -154.246063 0.384E-03 0.266701 0.221E-02 0.008784 0.694E-04 11527.6513
34 -154.246045 0.371E-03 0.266634 0.214E-02 0.008780 0.670E-04 11862.7553
35 -154.246153 0.376E-03 0.267143 0.214E-02 0.008802 0.687E-04 11990.6451
36 -154.246203 0.369E-03 0.267424 0.210E-02 0.008811 0.674E-04 12124.9770
37 -154.246250 0.362E-03 0.267692 0.205E-02 0.008820 0.663E-04 12209.0887
38 -154.246232 0.353E-03 0.267651 0.199E-02 0.008815 0.647E-04 12280.2501
39 -154.246337 0.359E-03 0.268357 0.207E-02 0.008830 0.649E-04 12391.2532
40 -154.246305 0.351E-03 0.268120 0.203E-02 0.008826 0.633E-04 12514.5990
41 -154.246266 0.345E-03 0.267915 0.199E-02 0.008819 0.622E-04 12754.2066
42 -154.246284 0.340E-03 0.268059 0.196E-02 0.008820 0.614E-04 12944.3408
43 -154.246319 0.334E-03 0.268214 0.192E-02 0.008828 0.604E-04 13231.3978
44 -154.246366 0.330E-03 0.268443 0.189E-02 0.008838 0.599E-04 13290.8603
45 -154.246387 0.324E-03 0.268594 0.186E-02 0.008841 0.589E-04 13464.4969
46 -154.246346 0.320E-03 0.268397 0.183E-02 0.008833 0.582E-04 13507.6700
47 -154.246368 0.315E-03 0.268463 0.180E-02 0.008838 0.573E-04 13780.5268
48 -154.246336 0.310E-03 0.268177 0.179E-02 0.008835 0.562E-04 13869.2718
49 -154.246309 0.304E-03 0.268020 0.176E-02 0.008830 0.552E-04 13948.2429
50 -154.246394 0.310E-03 0.268470 0.178E-02 0.008846 0.564E-04 14102.8293
51 -154.246388 0.304E-03 0.268453 0.173E-02 0.008844 0.556E-04 14231.4650
52 -154.246396 0.298E-03 0.268489 0.170E-02 0.008846 0.545E-04 14337.2458
53 -154.246391 0.292E-03 0.268438 0.167E-02 0.008846 0.535E-04 14408.1420
54 -154.246365 0.287E-03 0.268347 0.165E-02 0.008840 0.520E-04 14513.4821
55 -154.246293 0.290E-03 0.267872 0.169E-02 0.008829 0.522E-04 14614.1191
56 -154.246363 0.293E-03 0.268256 0.170E-02 0.008843 0.529E-04 14660.3900
57 -154.246338 0.289E-03 0.268112 0.168E-02 0.008838 0.522E-04 14677.5849
58 -154.246283 0.290E-03 0.267775 0.168E-02 0.008828 0.522E-04 14808.5637
59 -154.246320 0.283E-03 0.267980 0.164E-02 0.008835 0.509E-04 14841.9749
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297 -154.246518 0.136E-03 0.269357 0.791E-03 0.008862 0.245E-04 25230.5282
298 -154.246506 0.136E-03 0.269285 0.791E-03 0.008860 0.245E-04 25274.6192
299 -154.246502 0.136E-03 0.269266 0.789E-03 0.008859 0.244E-04 25313.3439
302 -154.246499 0.134E-03 0.269239 0.782E-03 0.008859 0.242E-04 25370.8194
303 -154.246498 0.134E-03 0.269238 0.779E-03 0.008859 0.241E-04 25372.4602
304 -154.246500 0.134E-03 0.269259 0.777E-03 0.008859 0.240E-04 25400.0113
305 -154.246491 0.133E-03 0.269210 0.776E-03 0.008857 0.240E-04 25406.2426
306 -154.246484 0.133E-03 0.269170 0.774E-03 0.008856 0.240E-04 25427.7617
307 -154.246486 0.133E-03 0.269192 0.772E-03 0.008856 0.239E-04 25499.3626
308 -154.246493 0.132E-03 0.269223 0.770E-03 0.008857 0.238E-04 25511.3989
309 -154.246505 0.133E-03 0.269293 0.771E-03 0.008860 0.238E-04 25512.9667
310 -154.246498 0.132E-03 0.269254 0.769E-03 0.008858 0.238E-04 25595.0269
311 -154.246493 0.132E-03 0.269213 0.768E-03 0.008858 0.237E-04 25636.1608
312 -154.246489 0.132E-03 0.269183 0.766E-03 0.008857 0.237E-04 25687.5305
314 -154.246503 0.131E-03 0.269260 0.763E-03 0.008859 0.236E-04 25692.2078
316 -154.246491 0.131E-03 0.269193 0.760E-03 0.008857 0.235E-04 25781.1446
317 -154.246493 0.130E-03 0.269207 0.758E-03 0.008858 0.234E-04 25828.9857
319 -154.246485 0.130E-03 0.269163 0.754E-03 0.008856 0.233E-04 25842.0099
320 -154.246485 0.129E-03 0.269182 0.752E-03 0.008856 0.232E-04 25883.8289
321 -154.246480 0.129E-03 0.269160 0.750E-03 0.008855 0.232E-04 25910.9863
322 -154.246489 0.129E-03 0.269206 0.749E-03 0.008857 0.232E-04 25933.5414
323 -154.246487 0.128E-03 0.269186 0.747E-03 0.008857 0.231E-04 25964.0770
325 -154.246476 0.128E-03 0.269120 0.744E-03 0.008855 0.230E-04 26010.2517
328 -154.246465 0.127E-03 0.269041 0.737E-03 0.008853 0.229E-04 26059.7420
329 -154.246462 0.127E-03 0.269021 0.735E-03 0.008853 0.228E-04 26123.2729
331 -154.246445 0.127E-03 0.268936 0.735E-03 0.008849 0.228E-04 26151.8517
332 -154.246442 0.126E-03 0.268930 0.733E-03 0.008848 0.228E-04 26179.7030
333 -154.246447 0.126E-03 0.268947 0.731E-03 0.008850 0.227E-04 26197.2379
335 -154.246429 0.126E-03 0.268842 0.731E-03 0.008847 0.227E-04 26217.4295
337 -154.246425 0.125E-03 0.268811 0.727E-03 0.008846 0.226E-04 26246.6220
342 -154.246399 0.125E-03 0.268659 0.725E-03 0.008841 0.225E-04 26311.3194
343 -154.246401 0.125E-03 0.268674 0.723E-03 0.008842 0.225E-04 26350.7617
346 -154.246413 0.123E-03 0.268762 0.717E-03 0.008843 0.222E-04 26405.0154
347 -154.246409 0.123E-03 0.268739 0.715E-03 0.008842 0.222E-04 26436.9506
348 -154.246411 0.123E-03 0.268752 0.713E-03 0.008843 0.221E-04 26443.3372
349 -154.246406 0.123E-03 0.268716 0.712E-03 0.008842 0.221E-04 26451.7219
350 -154.246401 0.122E-03 0.268682 0.711E-03 0.008841 0.220E-04 26499.2930
351 -154.246408 0.122E-03 0.268729 0.711E-03 0.008842 0.220E-04 26528.0381
352 -154.246411 0.122E-03 0.268752 0.709E-03 0.008843 0.219E-04 26543.4896
355 -154.246400 0.121E-03 0.268705 0.704E-03 0.008840 0.218E-04 26579.3364
356 -154.246419 0.122E-03 0.268812 0.710E-03 0.008844 0.220E-04 26592.7104
357 -154.246411 0.122E-03 0.268762 0.710E-03 0.008842 0.220E-04 26627.2648
358 -154.246421 0.122E-03 0.268826 0.711E-03 0.008844 0.220E-04 26631.6978
359 -154.246420 0.122E-03 0.268823 0.709E-03 0.008844 0.219E-04 26673.6049
360 -154.246415 0.122E-03 0.268759 0.710E-03 0.008844 0.219E-04 26687.4612
361 -154.246416 0.122E-03 0.268762 0.708E-03 0.008844 0.219E-04 26721.0622
362 -154.246422 0.122E-03 0.268790 0.707E-03 0.008845 0.219E-04 26728.0406
363 -154.246423 0.121E-03 0.268796 0.705E-03 0.008845 0.218E-04 26792.9805
364 -154.246422 0.121E-03 0.268797 0.703E-03 0.008845 0.217E-04 26812.8506
367 -154.246419 0.120E-03 0.268768 0.698E-03 0.008845 0.216E-04 26821.5989
368 -154.246411 0.120E-03 0.268715 0.698E-03 0.008843 0.216E-04 26858.4599
369 -154.246413 0.120E-03 0.268740 0.697E-03 0.008844 0.215E-04 26887.5811
370 -154.246406 0.120E-03 0.268700 0.696E-03 0.008842 0.215E-04 26903.8475
371 -154.246401 0.119E-03 0.268668 0.695E-03 0.008841 0.214E-04 26911.2287
372 -154.246399 0.119E-03 0.268655 0.693E-03 0.008841 0.214E-04 26988.8275
373 -154.246400 0.119E-03 0.268658 0.692E-03 0.008841 0.213E-04 27002.9963
374 -154.246401 0.119E-03 0.268671 0.690E-03 0.008842 0.213E-04 27014.3489
375 -154.246398 0.118E-03 0.268649 0.688E-03 0.008841 0.212E-04 27044.1700
378 -154.246400 0.118E-03 0.268654 0.689E-03 0.008842 0.213E-04 27098.5061
379 -154.246410 0.119E-03 0.268718 0.690E-03 0.008843 0.213E-04 27104.8261
380 -154.246400 0.119E-03 0.268632 0.696E-03 0.008842 0.214E-04 27140.7755
381 -154.246411 0.120E-03 0.268686 0.696E-03 0.008845 0.215E-04 27182.7080
382 -154.246400 0.120E-03 0.268621 0.697E-03 0.008843 0.215E-04 27190.1424
384 -154.246394 0.120E-03 0.268580 0.700E-03 0.008842 0.215E-04 27228.1412
385 -154.246394 0.120E-03 0.268582 0.698E-03 0.008842 0.215E-04 27280.3100
387 -154.246410 0.120E-03 0.268677 0.701E-03 0.008844 0.216E-04 27319.6382
388 -154.246406 0.120E-03 0.268655 0.699E-03 0.008844 0.216E-04 27354.1305
389 -154.246400 0.120E-03 0.268624 0.698E-03 0.008843 0.215E-04 27382.5818
393 -154.246400 0.119E-03 0.268625 0.693E-03 0.008843 0.214E-04 27412.3844
394 -154.246393 0.119E-03 0.268585 0.693E-03 0.008841 0.213E-04 27487.3578
395 -154.246384 0.119E-03 0.268530 0.693E-03 0.008840 0.213E-04 27511.9384
398 -154.246387 0.119E-03 0.268546 0.690E-03 0.008840 0.213E-04 27559.0818
400 -154.246387 0.119E-03 0.268554 0.690E-03 0.008840 0.213E-04 27570.1870
401 -154.246383 0.118E-03 0.268528 0.689E-03 0.008840 0.212E-04 27589.9811
402 -154.246377 0.118E-03 0.268488 0.688E-03 0.008839 0.212E-04 27606.0260
403 -154.246373 0.118E-03 0.268467 0.687E-03 0.008838 0.211E-04 27653.7670
404 -154.246382 0.118E-03 0.268519 0.687E-03 0.008839 0.211E-04 27662.4336
405 -154.246382 0.118E-03 0.268516 0.687E-03 0.008840 0.211E-04 27684.0790
406 -154.246383 0.118E-03 0.268518 0.685E-03 0.008840 0.211E-04 27715.0642
409 -154.246371 0.117E-03 0.268435 0.682E-03 0.008838 0.210E-04 27755.2032
410 -154.246375 0.117E-03 0.268454 0.680E-03 0.008839 0.209E-04 27780.3951
411 -154.246373 0.117E-03 0.268442 0.679E-03 0.008839 0.209E-04 27806.3269
413 -154.246364 0.116E-03 0.268392 0.677E-03 0.008837 0.208E-04 27841.3959
414 -154.246364 0.116E-03 0.268386 0.675E-03 0.008837 0.208E-04 27847.2335
416 -154.246356 0.116E-03 0.268337 0.673E-03 0.008836 0.207E-04 27881.6626
418 -154.246349 0.115E-03 0.268299 0.670E-03 0.008835 0.206E-04 27899.0218
420 -154.246350 0.115E-03 0.268296 0.667E-03 0.008835 0.205E-04 27941.9963
421 -154.246351 0.114E-03 0.268306 0.666E-03 0.008835 0.205E-04 27989.1506
423 -154.246346 0.114E-03 0.268262 0.663E-03 0.008834 0.204E-04 28036.7354
425 -154.246342 0.113E-03 0.268242 0.661E-03 0.008834 0.203E-04 28072.1472
426 -154.246343 0.113E-03 0.268247 0.659E-03 0.008834 0.202E-04 28092.4440
430 -154.246332 0.113E-03 0.268180 0.659E-03 0.008832 0.202E-04 28130.9871
431 -154.246348 0.113E-03 0.268297 0.656E-03 0.008834 0.202E-04 28173.8384
432 -154.246347 0.113E-03 0.268285 0.654E-03 0.008834 0.202E-04 28187.5210
433 -154.246350 0.112E-03 0.268295 0.653E-03 0.008835 0.202E-04 28213.6478
434 -154.246352 0.112E-03 0.268310 0.651E-03 0.008835 0.201E-04 28223.1589
437 -154.246341 0.112E-03 0.268244 0.649E-03 0.008833 0.201E-04 28258.9342
438 -154.246335 0.112E-03 0.268219 0.648E-03 0.008832 0.201E-04 28276.4668
439 -154.246337 0.111E-03 0.268225 0.647E-03 0.008832 0.200E-04 28292.1129
440 -154.246336 0.111E-03 0.268229 0.645E-03 0.008832 0.200E-04 28317.3109
442 -154.246323 0.111E-03 0.268154 0.645E-03 0.008830 0.199E-04 28351.4775
443 -154.246323 0.111E-03 0.268153 0.643E-03 0.008830 0.199E-04 28377.3476
445 -154.246331 0.111E-03 0.268194 0.641E-03 0.008831 0.198E-04 28387.2618
446 -154.246324 0.111E-03 0.268155 0.641E-03 0.008830 0.199E-04 28409.2967
450 -154.246339 0.110E-03 0.268232 0.639E-03 0.008833 0.198E-04 28443.5049
452 -154.246329 0.110E-03 0.268174 0.637E-03 0.008831 0.198E-04 28484.2287
453 -154.246318 0.110E-03 0.268118 0.638E-03 0.008829 0.198E-04 28493.2698
454 -154.246322 0.110E-03 0.268157 0.638E-03 0.008829 0.198E-04 28530.7899
455 -154.246316 0.110E-03 0.268124 0.637E-03 0.008828 0.198E-04 28567.2322
456 -154.246314 0.110E-03 0.268116 0.636E-03 0.008827 0.197E-04 28595.4452
461 -154.246317 0.109E-03 0.268131 0.631E-03 0.008828 0.196E-04 28622.1120
462 -154.246312 0.109E-03 0.268109 0.630E-03 0.008827 0.196E-04 28657.5360
463 -154.246320 0.109E-03 0.268157 0.630E-03 0.008828 0.196E-04 28668.4501
467 -154.246325 0.108E-03 0.268169 0.626E-03 0.008830 0.195E-04 28687.3995
470 -154.246318 0.109E-03 0.268114 0.628E-03 0.008829 0.195E-04 28719.8102
473 -154.246320 0.108E-03 0.268140 0.626E-03 0.008829 0.195E-04 28764.4199
474 -154.246320 0.108E-03 0.268152 0.625E-03 0.008829 0.194E-04 28784.4406
475 -154.246330 0.108E-03 0.268214 0.627E-03 0.008830 0.194E-04 28811.4061
479 -154.246328 0.108E-03 0.268208 0.625E-03 0.008830 0.194E-04 28853.7796
480 -154.246321 0.108E-03 0.268161 0.625E-03 0.008828 0.194E-04 28873.1375
482 -154.246303 0.108E-03 0.268064 0.624E-03 0.008825 0.194E-04 28903.0279
483 -154.246311 0.108E-03 0.268106 0.624E-03 0.008827 0.194E-04 28939.3500
484 -154.246313 0.108E-03 0.268119 0.623E-03 0.008827 0.194E-04 28946.0330
485 -154.246308 0.108E-03 0.268095 0.622E-03 0.008826 0.194E-04 28968.7048
487 -154.246303 0.107E-03 0.268070 0.621E-03 0.008825 0.193E-04 28987.1851
488 -154.246314 0.108E-03 0.268136 0.623E-03 0.008827 0.194E-04 28990.6018
489 -154.246314 0.108E-03 0.268141 0.622E-03 0.008827 0.193E-04 29077.0969
492 -154.246322 0.107E-03 0.268186 0.619E-03 0.008828 0.192E-04 29082.1263
493 -154.246318 0.107E-03 0.268175 0.618E-03 0.008827 0.192E-04 29139.8383
496 -154.246322 0.106E-03 0.268211 0.615E-03 0.008828 0.191E-04 29171.9129
498 -154.246321 0.106E-03 0.268208 0.613E-03 0.008827 0.191E-04 29179.5530
499 -154.246332 0.106E-03 0.268268 0.615E-03 0.008829 0.191E-04 29221.1199
502 -154.246333 0.106E-03 0.268277 0.613E-03 0.008829 0.191E-04 29248.5023
505 -154.246332 0.106E-03 0.268279 0.610E-03 0.008829 0.190E-04 29255.6946
506 -154.246327 0.105E-03 0.268253 0.609E-03 0.008828 0.190E-04 29272.9669
511 -154.246324 0.105E-03 0.268232 0.604E-03 0.008828 0.188E-04 29284.5149
512 -154.246321 0.104E-03 0.268217 0.603E-03 0.008827 0.188E-04 29312.6574
514 -154.246320 0.104E-03 0.268221 0.602E-03 0.008827 0.187E-04 29342.2491
515 -154.246329 0.104E-03 0.268267 0.602E-03 0.008828 0.188E-04 29357.2362
518 -154.246336 0.104E-03 0.268304 0.599E-03 0.008830 0.187E-04 29365.1159
520 -154.246333 0.103E-03 0.268291 0.597E-03 0.008829 0.186E-04 29404.1748
525 -154.246326 0.102E-03 0.268264 0.591E-03 0.008828 0.185E-04 29454.3737
526 -154.246321 0.102E-03 0.268235 0.590E-03 0.008827 0.185E-04 29456.5956
530 -154.246326 0.102E-03 0.268277 0.588E-03 0.008827 0.184E-04 29499.5919
531 -154.246327 0.102E-03 0.268282 0.587E-03 0.008827 0.184E-04 29530.7797
532 -154.246331 0.102E-03 0.268309 0.587E-03 0.008828 0.183E-04 29555.2336
534 -154.246339 0.102E-03 0.268355 0.586E-03 0.008829 0.183E-04 29558.3313
535 -154.246334 0.101E-03 0.268329 0.585E-03 0.008829 0.183E-04 29594.6559
538 -154.246325 0.101E-03 0.268274 0.583E-03 0.008827 0.182E-04 29609.5380
539 -154.246322 0.101E-03 0.268255 0.582E-03 0.008826 0.182E-04 29644.2240
540 -154.246314 0.101E-03 0.268210 0.583E-03 0.008825 0.182E-04 29648.4271
542 -154.246303 0.101E-03 0.268147 0.583E-03 0.008823 0.182E-04 29666.7911
544 -154.246300 0.101E-03 0.268143 0.581E-03 0.008822 0.181E-04 29720.2789
545 -154.246300 0.100E-03 0.268131 0.580E-03 0.008822 0.181E-04 29744.4361
548 -154.246302 0.100E-03 0.268147 0.577E-03 0.008823 0.180E-04 29790.4466
551 -154.246299 0.999E-04 0.268138 0.577E-03 0.008822 0.180E-04 29817.1090
553 -154.246295 0.996E-04 0.268110 0.575E-03 0.008821 0.179E-04 29840.1736
555 -154.246297 0.993E-04 0.268117 0.573E-03 0.008822 0.179E-04 29841.7261
556 -154.246302 0.992E-04 0.268148 0.573E-03 0.008823 0.179E-04 29880.9556
557 -154.246300 0.990E-04 0.268131 0.572E-03 0.008822 0.178E-04 29920.6835
558 -154.246296 0.990E-04 0.268104 0.572E-03 0.008822 0.178E-04 29931.2337
559 -154.246291 0.989E-04 0.268075 0.572E-03 0.008821 0.178E-04 29969.6724
563 -154.246297 0.977E-04 0.268103 0.566E-03 0.008822 0.175E-04 30015.8330
564 -154.246293 0.976E-04 0.268079 0.565E-03 0.008822 0.175E-04 30021.3243
565 -154.246295 0.975E-04 0.268094 0.564E-03 0.008822 0.175E-04 30070.0106
568 -154.246303 0.972E-04 0.268137 0.562E-03 0.008823 0.175E-04 30114.4506
570 -154.246299 0.969E-04 0.268112 0.561E-03 0.008823 0.174E-04 30154.0570
571 -154.246298 0.967E-04 0.268107 0.560E-03 0.008823 0.174E-04 30159.6144
573 -154.246305 0.965E-04 0.268151 0.559E-03 0.008824 0.173E-04 30194.5059
575 -154.246304 0.962E-04 0.268146 0.557E-03 0.008823 0.173E-04 30208.4962
576 -154.246304 0.961E-04 0.268150 0.556E-03 0.008823 0.172E-04 30218.6497
577 -154.246305 0.959E-04 0.268147 0.555E-03 0.008824 0.172E-04 30252.5631
581 -154.246310 0.957E-04 0.268176 0.555E-03 0.008824 0.172E-04 30285.6797
583 -154.246313 0.955E-04 0.268196 0.554E-03 0.008825 0.171E-04 30303.7724
584 -154.246310 0.954E-04 0.268182 0.553E-03 0.008824 0.171E-04 30347.2160
585 -154.246314 0.953E-04 0.268205 0.552E-03 0.008825 0.171E-04 30379.0968
589 -154.246306 0.948E-04 0.268160 0.550E-03 0.008824 0.170E-04 30384.3155
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 17.140690 GB ] [ VIRT MEM : 24.514282 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 382010.448721 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 10726792
* Number of comb teeth 100
.. >>>>> [ RES MEM : 17.101837 GB ] [ VIRT MEM : 24.475212 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 382010.839898 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 10726792
* pt2_n_tasks_max 384
* Number of tasks 11039325
* Number of fragmented tasks 8826
* Number of threads for PT2 72
* Memory (Gb) 30.98619521349669
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -154.241614 0.169E-02 0.277078 0.976E-02 0.008949 0.289E-03 2802.4532
4 -154.241884 0.120E-02 0.278545 0.692E-02 0.008991 0.207E-03 3471.6025
5 -154.241064 0.126E-02 0.272898 0.796E-02 0.008876 0.199E-03 4072.8403
6 -154.240511 0.120E-02 0.268851 0.781E-02 0.008805 0.184E-03 4687.7105
7 -154.240665 0.102E-02 0.269764 0.665E-02 0.008831 0.158E-03 5168.0847
8 -154.240674 0.870E-03 0.269374 0.567E-02 0.008846 0.136E-03 5752.7038
9 -154.240651 0.764E-03 0.269078 0.498E-02 0.008848 0.119E-03 6298.8755
10 -154.240855 0.713E-03 0.269996 0.454E-02 0.008894 0.116E-03 6415.1177
11 -154.240954 0.655E-03 0.271046 0.424E-02 0.008899 0.106E-03 6526.5676
12 -154.241250 0.686E-03 0.273005 0.442E-02 0.008944 0.111E-03 6943.4477
13 -154.241134 0.643E-03 0.272541 0.413E-02 0.008919 0.105E-03 7078.8725
14 -154.240949 0.624E-03 0.271269 0.403E-02 0.008891 0.101E-03 7414.4167
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546 -154.240387 0.990E-04 0.267509 0.578E-03 0.008808 0.176E-04 28362.5956
547 -154.240391 0.989E-04 0.267540 0.578E-03 0.008808 0.176E-04 28418.9856
548 -154.240387 0.988E-04 0.267516 0.577E-03 0.008807 0.176E-04 28438.5410
549 -154.240386 0.986E-04 0.267502 0.576E-03 0.008807 0.175E-04 28444.2451
552 -154.240400 0.985E-04 0.267573 0.575E-03 0.008810 0.175E-04 28452.9288
553 -154.240399 0.984E-04 0.267570 0.574E-03 0.008810 0.175E-04 28463.8457
554 -154.240398 0.982E-04 0.267574 0.573E-03 0.008810 0.175E-04 28476.2775
555 -154.240395 0.981E-04 0.267556 0.572E-03 0.008809 0.175E-04 28519.2887
556 -154.240395 0.979E-04 0.267556 0.571E-03 0.008809 0.174E-04 28531.0217
558 -154.240390 0.976E-04 0.267532 0.570E-03 0.008808 0.174E-04 28543.6680
559 -154.240387 0.972E-04 0.267507 0.567E-03 0.008808 0.173E-04 28566.9927
560 -154.240386 0.971E-04 0.267507 0.566E-03 0.008807 0.173E-04 28603.5967
561 -154.240385 0.969E-04 0.267510 0.565E-03 0.008807 0.172E-04 28615.9841
563 -154.240385 0.965E-04 0.267514 0.563E-03 0.008807 0.172E-04 28623.0288
564 -154.240381 0.965E-04 0.267490 0.563E-03 0.008806 0.172E-04 28639.1788
565 -154.240382 0.963E-04 0.267496 0.562E-03 0.008806 0.171E-04 28660.6856
566 -154.240385 0.961E-04 0.267507 0.561E-03 0.008807 0.171E-04 28698.3199
567 -154.240384 0.960E-04 0.267503 0.560E-03 0.008807 0.171E-04 28721.1717
569 -154.240380 0.957E-04 0.267489 0.558E-03 0.008806 0.170E-04 28722.5107
570 -154.240378 0.955E-04 0.267474 0.557E-03 0.008805 0.170E-04 28739.7262
571 -154.240372 0.956E-04 0.267442 0.557E-03 0.008804 0.170E-04 28754.1806
572 -154.240374 0.954E-04 0.267454 0.556E-03 0.008805 0.170E-04 28792.4777
573 -154.240374 0.952E-04 0.267455 0.555E-03 0.008805 0.170E-04 28815.1201
576 -154.240369 0.950E-04 0.267414 0.554E-03 0.008804 0.169E-04 28835.0993
577 -154.240366 0.948E-04 0.267399 0.553E-03 0.008803 0.169E-04 28870.2655
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
8.823132443133205E-003 -1.061683071756733E-005
-1.061683071756733E-005 8.803559084033286E-003
-------
.. >>>>> [ RES MEM : 16.153263 GB ] [ VIRT MEM : 22.376961 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 410981.594642 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 11526005
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.014306 1.000000
.. >>>>> [ RES MEM : 15.936726 GB ] [ VIRT MEM : 22.160156 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 410982.093089 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 11526005
* pt2_n_tasks_max 384
Using 1/c_max^2 weight in selection
# Total weight 1.014306 1.000000
* Correlation ratio 0.9262774641907945
Summary at N_det = 13155666
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.19858681 -154.19276708
# Excit. (au) 0.00000000 0.00581973
# Excit. (eV) 0.00000000 0.15836294
# PT2 -0.04771726 0.00009469 -0.04759937 0.00009427
# rPT2 -0.04729993 0.00009386 -0.04718398 0.00009345
#
# E+PT2 -154.24630407 0.00009469 -154.24036645 0.00009427
# E+rPT2 -154.24588674 0.00009386 -154.23995106 0.00009345
# Excit. (au) 0.00000000 0.00013391 0.00593762 0.00013362
# Excit. (eV) 0.00000000 0.00364385 0.16157107 0.00363590
# ============ ============================= =============================
N_det = 13155666
N_states = 2
N_cfg = 438417
* State 1
< S^2 > = -2.140497640747028E-011
E = -154.198586809429
Variance = 0.268153951576881 +/- 5.489152051605558E-004
PT norm = 9.393153061210706E-002 +/- 9.040138439573756E-005
PT2 = -4.771726481084314E-002 +/- 9.468794742568234E-005
rPT2 = -4.729993125284816E-002 +/- 9.385980989191864E-005
E+PT2 = -154.246304074240 +/- 9.468794742568234E-005
E+rPT2 = -154.245886740682 +/- 9.385980989191864E-005
* State 2
< S^2 > = 2.00000003040993
E = -154.192767080848
Variance = 0.267400997652210 +/- 5.498875070678706E-004
PT norm = 9.382728326043170E-002 +/- 8.942014918243695E-005
PT2 = -4.759936852136358E-002 +/- 9.427430487017807E-005
rPT2 = -4.718398155195105E-002 +/- 9.345159820389276E-005
E+PT2 = -154.240366449370 +/- 9.427430487017807E-005
E+rPT2 = -154.239951062400 +/- 9.345159820389276E-005
-----
Variational Energy difference (au | eV)
Delta E = 5.819728580632955E-003 0.158362942752360
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 5.937624870111527E-003 0.161571065447900
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 5.935678281519176E-003 0.161518096053616
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.915496328778
Vee = 149.133729943718
Vecp = 0.000000000000000E+000
T = 154.133359968586
State 2
---------
Vnn = 99.4498196070447
Ven = -556.802906001308
Vee = 149.080381452914
Vecp = 0.000000000000000E+000
T = 154.079937860501
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0550 -154.25381495
-0.0629 -154.25382210
-0.0712 -154.25384761
-0.0807 -154.25320306
-0.0934 -154.25328794
-0.1183 -154.25209841
-0.1601 -154.25129668
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0550 -154.24767145 0.00614350 0.16717327
-0.0629 -154.24736055 0.00646155 0.17582788
-0.0714 -154.24696721 0.00688040 0.18722540
-0.0801 -154.24744427 0.00575878 0.15670458
-0.0929 -154.24708589 0.00620205 0.16876637
-0.1160 -154.24648355 0.00561487 0.15278835
-0.1574 -154.24541617 0.00588051 0.16001676
=========== =================== =================== ===================
* Number of unique alpha determinants 1648165
* Number of unique beta determinants 1648165
* Saved determinants 31203716
.. >>>>> [ RES MEM : 24.078823 GB ] [ VIRT MEM : 30.195824 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 412460.162430 s ] [ CPU TIME: ************** s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 16
* Number of determinants 31203716
* Number of threads for diagonalization 72
* Memory(Gb) 142.5017712935805
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
0 -154.1852641179 0.059654 0.626E-02 -154.1776596467 1.951139 0.703E-02
1 -154.2059535003 0.001150 0.415E-03 -154.1999784717 1.999710 0.458E-03
2 -154.2071324345 0.000106 0.482E-04 -154.2012872551 2.000047 0.562E-04
3 -154.2072709756 0.000018 0.804E-05 -154.2014451812 2.000012 0.975E-05
4 -154.2072940117 0.000003 0.123E-05 -154.2014725189 2.000002 0.155E-05
5 -154.2072977345 0.000001 0.219E-06 -154.2014769532 2.000000 0.287E-06
6 -154.2072984214 0.000000 0.429E-07 -154.2014778083 2.000000 0.606E-07
7 -154.2072985554 0.000000 0.908E-08 -154.2014779890 2.000000 0.131E-07
8 -154.2072985839 0.000000 0.204E-08 -154.2014780291 2.000000 0.275E-08
9 -154.2072985902 0.000000 0.454E-09 -154.2014780377 2.000000 0.570E-09
10 -154.2072985916 0.000000 0.107E-09 -154.2014780395 2.000000 0.123E-09
1 -154.2072985918 0.000000 0.369E-10 -154.2014780398 2.000000 0.416E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 139.401062 GB ] [ VIRT MEM : 145.531349 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 427174.587415 s ] [ CPU TIME: ************** s ] <<<<< ..
.. >>>>> [ RES MEM : 23.855892 GB ] [ VIRT MEM : 29.983967 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 427190.858172 s ] [ CPU TIME: ************** s ] <<<<< ..
* Energy of state 1 -154.2072985918433
* S^2 of state 1 0.1943537595199100E-09
* Energy of state 2 -154.2014780398197
* S^2 of state 2 2.000000416910211
* Saved determinants 31203716
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 23.849239 GB ] [ VIRT MEM : 29.983967 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 427659.261814 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 25398988
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.014555 1.000000
.. >>>>> [ RES MEM : 24.841839 GB ] [ VIRT MEM : 31.100208 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 427673.643266 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 25398988
* pt2_n_tasks_max 384
* PT2 Energy denominator -154.2072985918433
* PT2 Energy denominator -154.2014780398197
.. >>>>> [ RES MEM : 33.546688 GB ] [ VIRT MEM : 39.890224 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 427697.545224 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 23826666
* Number of comb teeth 100
.. >>>>> [ RES MEM : 33.546692 GB ] [ VIRT MEM : 39.890224 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 427698.390217 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 23826666
* pt2_n_tasks_max 384
* Number of tasks 24165992
* Number of fragmented tasks 9767
* Number of threads for PT2 72
* Memory (Gb) 35.82753107629716
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -154.246572 0.217E-02 0.225584 0.150E-01 0.007107 0.300E-03 5920.2406
4 -154.246375 0.149E-02 0.224287 0.102E-01 0.007075 0.207E-03 7333.3561
5 -154.247459 0.157E-02 0.231069 0.104E-01 0.007252 0.235E-03 8567.6945
6 -154.247394 0.127E-02 0.230750 0.838E-02 0.007239 0.192E-03 9958.8006
7 -154.247097 0.111E-02 0.229649 0.712E-02 0.007170 0.177E-03 10967.1154
8 -154.246621 0.108E-02 0.226800 0.680E-02 0.007089 0.174E-03 12245.7089
9 -154.246600 0.972E-03 0.226510 0.610E-02 0.007089 0.158E-03 13385.0394
10 -154.247130 0.102E-02 0.229720 0.637E-02 0.007178 0.168E-03 13592.6971
11 -154.246863 0.953E-03 0.228266 0.589E-02 0.007128 0.158E-03 13863.7167
12 -154.246842 0.863E-03 0.228214 0.534E-02 0.007122 0.143E-03 14692.3689
13 -154.246721 0.800E-03 0.227640 0.492E-02 0.007097 0.133E-03 14986.8691
14 -154.246977 0.784E-03 0.229557 0.495E-02 0.007130 0.128E-03 15659.1259
15 -154.247219 0.769E-03 0.230847 0.479E-02 0.007177 0.128E-03 16326.5372
16 -154.247099 0.716E-03 0.230046 0.448E-02 0.007158 0.119E-03 16357.2111
17 -154.247300 0.702E-03 0.231256 0.438E-02 0.007192 0.117E-03 16589.0146
18 -154.247344 0.651E-03 0.231720 0.410E-02 0.007194 0.107E-03 17077.5629
19 -154.247558 0.652E-03 0.233005 0.409E-02 0.007231 0.108E-03 17946.0271
20 -154.247422 0.633E-03 0.232206 0.396E-02 0.007207 0.105E-03 18826.7845
21 -154.247432 0.605E-03 0.232401 0.378E-02 0.007206 0.100E-03 18937.0325
22 -154.247221 0.614E-03 0.231093 0.383E-02 0.007170 0.102E-03 19388.1215
23 -154.247440 0.627E-03 0.232240 0.384E-02 0.007212 0.106E-03 19614.1300
24 -154.247439 0.597E-03 0.232285 0.366E-02 0.007209 0.101E-03 20162.0026
25 -154.247513 0.577E-03 0.232781 0.354E-02 0.007220 0.976E-04 20429.2546
26 -154.247392 0.567E-03 0.232030 0.348E-02 0.007202 0.956E-04 20620.4112
27 -154.247433 0.549E-03 0.232109 0.335E-02 0.007213 0.936E-04 21444.7215
28 -154.247447 0.529E-03 0.232043 0.323E-02 0.007220 0.904E-04 22226.9470
29 -154.247450 0.510E-03 0.232008 0.311E-02 0.007221 0.872E-04 22843.6114
30 -154.247483 0.494E-03 0.232230 0.301E-02 0.007226 0.843E-04 23540.4989
31 -154.247492 0.478E-03 0.232243 0.291E-02 0.007229 0.816E-04 23753.8773
32 -154.247620 0.477E-03 0.233094 0.294E-02 0.007248 0.807E-04 24360.7305
33 -154.247700 0.469E-03 0.233413 0.286E-02 0.007266 0.803E-04 24554.1011
34 -154.247683 0.462E-03 0.233435 0.281E-02 0.007260 0.791E-04 25306.2386
35 -154.247904 0.500E-03 0.234738 0.303E-02 0.007297 0.856E-04 25615.5177
36 -154.247810 0.495E-03 0.234246 0.299E-02 0.007279 0.851E-04 25915.4194
37 -154.247936 0.495E-03 0.235013 0.300E-02 0.007300 0.847E-04 26029.0037
38 -154.247966 0.483E-03 0.235258 0.293E-02 0.007303 0.825E-04 26204.2811
39 -154.247939 0.471E-03 0.235114 0.285E-02 0.007297 0.805E-04 26399.1323
40 -154.247987 0.456E-03 0.235371 0.277E-02 0.007306 0.779E-04 26777.8236
41 -154.247979 0.445E-03 0.235281 0.270E-02 0.007306 0.760E-04 27166.3268
42 -154.247918 0.439E-03 0.234876 0.266E-02 0.007297 0.747E-04 27669.7463
43 -154.247901 0.429E-03 0.234744 0.260E-02 0.007295 0.730E-04 28261.2809
44 -154.247933 0.427E-03 0.234951 0.259E-02 0.007300 0.728E-04 28386.3152
45 -154.248013 0.425E-03 0.235511 0.259E-02 0.007312 0.721E-04 28654.1469
46 -154.247914 0.427E-03 0.234882 0.261E-02 0.007296 0.722E-04 28752.0526
47 -154.247886 0.425E-03 0.234746 0.260E-02 0.007291 0.720E-04 29318.3699
48 -154.247871 0.417E-03 0.234609 0.255E-02 0.007289 0.704E-04 29564.3521
49 -154.247968 0.420E-03 0.235243 0.257E-02 0.007304 0.706E-04 29757.4633
50 -154.247991 0.410E-03 0.235456 0.252E-02 0.007306 0.692E-04 30096.7754
51 -154.248041 0.405E-03 0.235759 0.249E-02 0.007315 0.683E-04 30309.5417
52 -154.248034 0.398E-03 0.235737 0.244E-02 0.007313 0.670E-04 30538.4082
53 -154.247994 0.392E-03 0.235528 0.240E-02 0.007305 0.661E-04 30676.8297
54 -154.247979 0.385E-03 0.235398 0.236E-02 0.007304 0.649E-04 30917.3283
55 -154.247870 0.388E-03 0.234730 0.238E-02 0.007285 0.654E-04 31138.8829
56 -154.247889 0.381E-03 0.234872 0.234E-02 0.007288 0.642E-04 31273.1250
57 -154.247819 0.381E-03 0.234445 0.234E-02 0.007276 0.643E-04 31290.6211
58 -154.247751 0.381E-03 0.234039 0.233E-02 0.007264 0.642E-04 31587.4669
59 -154.247746 0.374E-03 0.234006 0.229E-02 0.007263 0.631E-04 31616.4003
60 -154.247803 0.368E-03 0.234343 0.226E-02 0.007273 0.618E-04 31820.7416
61 -154.247741 0.367E-03 0.233991 0.225E-02 0.007262 0.618E-04 31977.5442
62 -154.247813 0.368E-03 0.234415 0.225E-02 0.007274 0.621E-04 32149.0810
63 -154.247865 0.366E-03 0.234659 0.223E-02 0.007286 0.621E-04 32434.6524
64 -154.247851 0.361E-03 0.234554 0.220E-02 0.007283 0.611E-04 32517.3569
65 -154.247805 0.358E-03 0.234275 0.218E-02 0.007276 0.606E-04 32618.8619
67 -154.247774 0.353E-03 0.234155 0.215E-02 0.007269 0.601E-04 32817.1367
68 -154.247773 0.348E-03 0.234096 0.211E-02 0.007270 0.592E-04 33055.1310
69 -154.247805 0.345E-03 0.234327 0.210E-02 0.007275 0.585E-04 33289.4835
70 -154.247837 0.341E-03 0.234510 0.207E-02 0.007280 0.579E-04 33335.1556
71 -154.247855 0.337E-03 0.234617 0.205E-02 0.007283 0.572E-04 33640.1970
72 -154.247852 0.327E-03 0.234570 0.199E-02 0.007283 0.555E-04 33747.0432
73 -154.247817 0.325E-03 0.234392 0.198E-02 0.007277 0.552E-04 33798.6732
74 -154.247807 0.321E-03 0.234308 0.195E-02 0.007275 0.545E-04 34075.2912
75 -154.247780 0.317E-03 0.234135 0.193E-02 0.007271 0.539E-04 34176.7310
76 -154.247707 0.322E-03 0.233711 0.195E-02 0.007258 0.548E-04 34271.6041
77 -154.247671 0.320E-03 0.233517 0.194E-02 0.007251 0.543E-04 34513.3333
78 -154.247672 0.315E-03 0.233524 0.192E-02 0.007251 0.536E-04 34658.4554
79 -154.247608 0.318E-03 0.233145 0.193E-02 0.007240 0.542E-04 34726.0929
80 -154.247563 0.317E-03 0.232891 0.192E-02 0.007232 0.541E-04 34953.5927
81 -154.247497 0.316E-03 0.232534 0.191E-02 0.007219 0.539E-04 34968.5150
82 -154.247497 0.312E-03 0.232525 0.188E-02 0.007219 0.533E-04 35158.5966
84 -154.247568 0.309E-03 0.232948 0.187E-02 0.007232 0.528E-04 35344.9033
85 -154.247511 0.310E-03 0.232587 0.188E-02 0.007223 0.530E-04 35531.8532
86 -154.247499 0.307E-03 0.232517 0.186E-02 0.007221 0.524E-04 35697.6374
87 -154.247493 0.304E-03 0.232439 0.184E-02 0.007221 0.519E-04 35893.8454
88 -154.247507 0.301E-03 0.232518 0.182E-02 0.007223 0.514E-04 35916.7251
89 -154.247518 0.297E-03 0.232554 0.180E-02 0.007225 0.509E-04 36035.2334
90 -154.247543 0.295E-03 0.232734 0.179E-02 0.007229 0.504E-04 36112.3238
91 -154.247486 0.297E-03 0.232390 0.180E-02 0.007219 0.508E-04 36314.8374
92 -154.247544 0.302E-03 0.232695 0.181E-02 0.007230 0.520E-04 36470.0343
93 -154.247548 0.298E-03 0.232711 0.179E-02 0.007231 0.514E-04 36593.9644
95 -154.247581 0.293E-03 0.232920 0.176E-02 0.007237 0.505E-04 36665.6808
96 -154.247596 0.290E-03 0.233035 0.175E-02 0.007239 0.500E-04 36786.5656
97 -154.247591 0.287E-03 0.232982 0.173E-02 0.007239 0.495E-04 36978.7809
98 -154.247654 0.287E-03 0.233348 0.173E-02 0.007250 0.494E-04 37076.9968
100 -154.247670 0.284E-03 0.233447 0.171E-02 0.007252 0.488E-04 37172.2913
101 -154.247695 0.282E-03 0.233611 0.170E-02 0.007256 0.485E-04 37273.0546
103 -154.247654 0.280E-03 0.233376 0.169E-02 0.007249 0.481E-04 37466.2443
104 -154.247638 0.278E-03 0.233295 0.168E-02 0.007246 0.477E-04 37722.8225
105 -154.247632 0.275E-03 0.233267 0.166E-02 0.007244 0.473E-04 37913.5959
106 -154.247668 0.275E-03 0.233549 0.167E-02 0.007249 0.470E-04 37949.5237
107 -154.247674 0.273E-03 0.233603 0.165E-02 0.007249 0.466E-04 38023.3133
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728 -154.247462 0.921E-04 0.232561 0.557E-03 0.007207 0.158E-04 68245.8291
729 -154.247460 0.920E-04 0.232544 0.556E-03 0.007206 0.158E-04 68248.9272
734 -154.247467 0.916E-04 0.232578 0.553E-03 0.007208 0.157E-04 68314.2887
739 -154.247465 0.912E-04 0.232569 0.551E-03 0.007208 0.157E-04 68342.6586
740 -154.247465 0.910E-04 0.232565 0.550E-03 0.007208 0.157E-04 68421.9090
741 -154.247464 0.909E-04 0.232561 0.549E-03 0.007207 0.156E-04 68441.3917
742 -154.247465 0.908E-04 0.232570 0.549E-03 0.007208 0.156E-04 68500.2918
746 -154.247464 0.905E-04 0.232566 0.547E-03 0.007207 0.156E-04 68540.4365
747 -154.247462 0.904E-04 0.232555 0.546E-03 0.007207 0.156E-04 68635.3668
748 -154.247460 0.904E-04 0.232540 0.546E-03 0.007207 0.155E-04 68689.9532
757 -154.247454 0.899E-04 0.232515 0.543E-03 0.007205 0.155E-04 68713.4996
758 -154.247453 0.898E-04 0.232514 0.542E-03 0.007205 0.154E-04 68724.8499
759 -154.247450 0.897E-04 0.232496 0.542E-03 0.007205 0.154E-04 68810.2906
760 -154.247450 0.896E-04 0.232497 0.541E-03 0.007205 0.154E-04 68826.9579
762 -154.247443 0.889E-04 0.232449 0.538E-03 0.007203 0.153E-04 68898.0546
768 -154.247452 0.884E-04 0.232504 0.535E-03 0.007205 0.152E-04 68904.7149
769 -154.247450 0.883E-04 0.232494 0.535E-03 0.007205 0.152E-04 69015.3213
772 -154.247449 0.880E-04 0.232493 0.533E-03 0.007204 0.151E-04 69092.2192
775 -154.247456 0.877E-04 0.232535 0.532E-03 0.007205 0.151E-04 69095.5956
776 -154.247457 0.877E-04 0.232543 0.531E-03 0.007206 0.150E-04 69102.3907
777 -154.247459 0.876E-04 0.232549 0.530E-03 0.007206 0.150E-04 69114.8809
778 -154.247459 0.874E-04 0.232546 0.530E-03 0.007206 0.150E-04 69199.7549
779 -154.247465 0.875E-04 0.232587 0.531E-03 0.007207 0.150E-04 69201.5608
781 -154.247466 0.876E-04 0.232595 0.531E-03 0.007207 0.150E-04 69252.0201
784 -154.247463 0.874E-04 0.232577 0.530E-03 0.007207 0.150E-04 69283.2676
789 -154.247462 0.869E-04 0.232568 0.527E-03 0.007207 0.149E-04 69308.8458
790 -154.247463 0.868E-04 0.232571 0.526E-03 0.007207 0.149E-04 69312.0560
791 -154.247462 0.867E-04 0.232564 0.526E-03 0.007207 0.149E-04 69410.4233
795 -154.247472 0.866E-04 0.232629 0.525E-03 0.007208 0.148E-04 69441.3687
796 -154.247467 0.866E-04 0.232600 0.525E-03 0.007207 0.149E-04 69467.6882
799 -154.247465 0.863E-04 0.232582 0.523E-03 0.007207 0.148E-04 69486.5504
800 -154.247465 0.862E-04 0.232590 0.523E-03 0.007207 0.148E-04 69614.5912
802 -154.247461 0.861E-04 0.232566 0.522E-03 0.007206 0.148E-04 69639.1558
804 -154.247462 0.859E-04 0.232569 0.521E-03 0.007207 0.147E-04 69669.4560
808 -154.247479 0.860E-04 0.232658 0.521E-03 0.007210 0.148E-04 69690.1686
809 -154.247481 0.859E-04 0.232676 0.520E-03 0.007210 0.147E-04 69771.7646
810 -154.247475 0.860E-04 0.232642 0.521E-03 0.007209 0.147E-04 69796.9672
813 -154.247472 0.858E-04 0.232620 0.520E-03 0.007209 0.147E-04 69805.7465
815 -154.247467 0.857E-04 0.232587 0.519E-03 0.007208 0.147E-04 69828.9188
817 -154.247468 0.856E-04 0.232598 0.519E-03 0.007208 0.147E-04 69864.5866
821 -154.247474 0.853E-04 0.232632 0.517E-03 0.007209 0.146E-04 69882.7104
822 -154.247465 0.852E-04 0.232581 0.517E-03 0.007207 0.146E-04 69889.6606
823 -154.247463 0.851E-04 0.232573 0.517E-03 0.007207 0.146E-04 69957.4380
825 -154.247469 0.851E-04 0.232606 0.516E-03 0.007208 0.146E-04 69990.8870
826 -154.247473 0.850E-04 0.232629 0.516E-03 0.007208 0.146E-04 69997.9207
827 -154.247477 0.850E-04 0.232660 0.516E-03 0.007209 0.146E-04 70013.4956
830 -154.247479 0.848E-04 0.232675 0.514E-03 0.007209 0.145E-04 70062.5919
833 -154.247480 0.846E-04 0.232682 0.513E-03 0.007209 0.145E-04 70148.4052
835 -154.247478 0.844E-04 0.232672 0.512E-03 0.007209 0.144E-04 70198.0632
839 -154.247478 0.843E-04 0.232673 0.511E-03 0.007209 0.144E-04 70253.2161
843 -154.247473 0.840E-04 0.232648 0.509E-03 0.007208 0.144E-04 70259.5664
844 -154.247473 0.839E-04 0.232644 0.509E-03 0.007208 0.144E-04 70335.7982
846 -154.247470 0.838E-04 0.232625 0.508E-03 0.007207 0.144E-04 70397.6288
847 -154.247466 0.838E-04 0.232604 0.508E-03 0.007207 0.144E-04 70409.4373
851 -154.247468 0.836E-04 0.232611 0.507E-03 0.007207 0.143E-04 70442.2047
858 -154.247462 0.840E-04 0.232573 0.509E-03 0.007206 0.144E-04 70548.6662
862 -154.247461 0.838E-04 0.232563 0.507E-03 0.007206 0.144E-04 70594.8597
864 -154.247463 0.836E-04 0.232571 0.506E-03 0.007207 0.143E-04 70602.4507
866 -154.247461 0.834E-04 0.232562 0.505E-03 0.007206 0.143E-04 70636.7056
870 -154.247459 0.831E-04 0.232550 0.503E-03 0.007206 0.143E-04 70663.8678
872 -154.247453 0.830E-04 0.232521 0.503E-03 0.007205 0.142E-04 70754.5466
874 -154.247451 0.829E-04 0.232501 0.502E-03 0.007204 0.142E-04 70804.9825
878 -154.247454 0.829E-04 0.232519 0.502E-03 0.007205 0.142E-04 70842.7252
883 -154.247457 0.825E-04 0.232539 0.500E-03 0.007206 0.141E-04 70936.0836
884 -154.247458 0.824E-04 0.232548 0.499E-03 0.007206 0.141E-04 70940.0479
886 -154.247453 0.823E-04 0.232512 0.499E-03 0.007205 0.141E-04 70980.9766
887 -154.247451 0.823E-04 0.232505 0.498E-03 0.007204 0.141E-04 71000.7157
888 -154.247451 0.822E-04 0.232505 0.498E-03 0.007204 0.141E-04 71043.9518
892 -154.247460 0.818E-04 0.232554 0.496E-03 0.007206 0.140E-04 71131.0476
895 -154.247455 0.816E-04 0.232520 0.494E-03 0.007205 0.140E-04 71168.7334
896 -154.247453 0.815E-04 0.232511 0.494E-03 0.007205 0.140E-04 71196.8078
898 -154.247456 0.815E-04 0.232530 0.494E-03 0.007206 0.140E-04 71241.1615
902 -154.247452 0.812E-04 0.232509 0.492E-03 0.007205 0.139E-04 71250.6872
903 -154.247455 0.812E-04 0.232519 0.492E-03 0.007205 0.139E-04 71334.5793
905 -154.247463 0.812E-04 0.232569 0.492E-03 0.007207 0.139E-04 71359.9155
906 -154.247461 0.812E-04 0.232554 0.491E-03 0.007206 0.139E-04 71394.2393
909 -154.247457 0.811E-04 0.232536 0.491E-03 0.007206 0.139E-04 71431.1270
916 -154.247460 0.808E-04 0.232557 0.489E-03 0.007206 0.139E-04 71508.3227
918 -154.247459 0.806E-04 0.232552 0.488E-03 0.007206 0.138E-04 71569.4356
920 -154.247461 0.805E-04 0.232559 0.487E-03 0.007206 0.138E-04 71585.0517
921 -154.247460 0.804E-04 0.232558 0.487E-03 0.007206 0.138E-04 71620.9183
927 -154.247465 0.800E-04 0.232592 0.484E-03 0.007207 0.137E-04 71714.4737
928 -154.247468 0.799E-04 0.232608 0.484E-03 0.007207 0.137E-04 71788.1252
938 -154.247474 0.795E-04 0.232645 0.481E-03 0.007208 0.136E-04 71791.4476
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 32.969692 GB ] [ VIRT MEM : 42.620804 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 499638.104857 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 23422136
* Number of comb teeth 100
.. >>>>> [ RES MEM : 32.754341 GB ] [ VIRT MEM : 42.404972 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 499639.028068 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 23422136
* pt2_n_tasks_max 384
* Number of tasks 23739254
* Number of fragmented tasks 9101
* Number of threads for PT2 72
* Memory (Gb) 35.79547736316920
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -154.241482 0.858E-03 0.231291 0.398E-02 0.007193 0.191E-03 6013.3253
4 -154.241376 0.590E-03 0.229979 0.300E-02 0.007200 0.130E-03 7415.7099
5 -154.241073 0.560E-03 0.228331 0.291E-02 0.007142 0.118E-03 8647.7237
6 -154.241251 0.496E-03 0.229887 0.289E-02 0.007153 0.973E-04 9924.7623
7 -154.241619 0.568E-03 0.232273 0.349E-02 0.007210 0.100E-03 10847.0247
8 -154.241814 0.529E-03 0.233770 0.338E-02 0.007235 0.903E-04 12103.1683
9 -154.241750 0.498E-03 0.233248 0.313E-02 0.007227 0.868E-04 13298.6073
10 -154.241705 0.459E-03 0.232946 0.286E-02 0.007219 0.806E-04 13569.9836
11 -154.241647 0.411E-03 0.232781 0.256E-02 0.007204 0.725E-04 13834.2818
12 -154.241819 0.399E-03 0.233896 0.252E-02 0.007230 0.685E-04 14700.3856
13 -154.241662 0.408E-03 0.232891 0.257E-02 0.007204 0.697E-04 14986.0305
14 -154.241813 0.408E-03 0.233637 0.250E-02 0.007234 0.711E-04 15768.5904
15 -154.242073 0.463E-03 0.235069 0.274E-02 0.007281 0.817E-04 16346.5443
16 -154.241768 0.515E-03 0.233319 0.305E-02 0.007226 0.907E-04 16481.3169
17 -154.241749 0.483E-03 0.233243 0.286E-02 0.007222 0.851E-04 16649.2546
18 -154.241866 0.471E-03 0.233854 0.277E-02 0.007246 0.836E-04 17195.5740
19 -154.242028 0.477E-03 0.234579 0.273E-02 0.007280 0.874E-04 18109.6768
20 -154.242121 0.462E-03 0.235146 0.265E-02 0.007296 0.843E-04 18920.8415
21 -154.242213 0.463E-03 0.235602 0.263E-02 0.007314 0.853E-04 18975.3240
22 -154.242118 0.452E-03 0.235095 0.255E-02 0.007296 0.835E-04 19338.3476
23 -154.242208 0.441E-03 0.235681 0.251E-02 0.007310 0.811E-04 19595.9035
24 -154.242139 0.424E-03 0.235304 0.242E-02 0.007297 0.779E-04 20030.1996
25 -154.241988 0.434E-03 0.234329 0.252E-02 0.007273 0.783E-04 20256.5806
26 -154.242021 0.418E-03 0.234415 0.242E-02 0.007282 0.758E-04 20451.7005
27 -154.242135 0.425E-03 0.235137 0.249E-02 0.007301 0.762E-04 21201.7387
28 -154.242030 0.423E-03 0.234551 0.247E-02 0.007282 0.759E-04 21854.0213
29 -154.242146 0.425E-03 0.235135 0.245E-02 0.007304 0.767E-04 22538.4731
30 -154.242180 0.412E-03 0.235262 0.237E-02 0.007312 0.745E-04 23110.8439
31 -154.242136 0.401E-03 0.235054 0.231E-02 0.007304 0.727E-04 23315.8381
32 -154.242107 0.390E-03 0.234971 0.223E-02 0.007297 0.707E-04 23955.4367
33 -154.242125 0.380E-03 0.235163 0.218E-02 0.007297 0.690E-04 24210.3050
34 -154.242163 0.370E-03 0.235412 0.213E-02 0.007304 0.672E-04 24879.7390
35 -154.242166 0.359E-03 0.235366 0.207E-02 0.007306 0.653E-04 25121.8726
36 -154.242070 0.363E-03 0.234766 0.211E-02 0.007291 0.653E-04 25369.1275
37 -154.242066 0.353E-03 0.234763 0.205E-02 0.007289 0.635E-04 25561.0637
38 -154.242059 0.344E-03 0.234767 0.200E-02 0.007287 0.619E-04 25714.8680
39 -154.242000 0.340E-03 0.234405 0.198E-02 0.007277 0.611E-04 25901.7562
40 -154.242066 0.338E-03 0.234860 0.198E-02 0.007286 0.602E-04 26114.7414
41 -154.242044 0.332E-03 0.234709 0.195E-02 0.007282 0.589E-04 26559.7334
42 -154.241970 0.332E-03 0.234273 0.195E-02 0.007269 0.588E-04 27042.6866
43 -154.242004 0.326E-03 0.234449 0.191E-02 0.007276 0.578E-04 27577.3123
44 -154.242064 0.324E-03 0.234831 0.191E-02 0.007285 0.572E-04 27692.2507
45 -154.242003 0.327E-03 0.234418 0.193E-02 0.007276 0.576E-04 27940.3736
46 -154.242039 0.322E-03 0.234534 0.189E-02 0.007285 0.576E-04 28062.0290
47 -154.242018 0.316E-03 0.234339 0.186E-02 0.007283 0.564E-04 28557.2121
48 -154.241973 0.313E-03 0.234094 0.183E-02 0.007275 0.558E-04 28736.1549
49 -154.241963 0.305E-03 0.234026 0.179E-02 0.007274 0.543E-04 28925.0815
50 -154.241986 0.299E-03 0.234269 0.177E-02 0.007275 0.532E-04 29216.9550
51 -154.241920 0.301E-03 0.233891 0.178E-02 0.007263 0.535E-04 29453.1838
52 -154.241863 0.300E-03 0.233572 0.177E-02 0.007253 0.535E-04 29664.9665
53 -154.241864 0.294E-03 0.233735 0.173E-02 0.007249 0.527E-04 29809.8453
54 -154.241793 0.297E-03 0.233345 0.174E-02 0.007235 0.534E-04 30028.3054
55 -154.241718 0.301E-03 0.232905 0.176E-02 0.007222 0.540E-04 30222.7861
56 -154.241755 0.302E-03 0.233191 0.178E-02 0.007227 0.540E-04 30346.8574
57 -154.241720 0.299E-03 0.232983 0.176E-02 0.007220 0.534E-04 30351.8460
58 -154.241742 0.294E-03 0.233060 0.173E-02 0.007225 0.527E-04 30604.6810
59 -154.241707 0.292E-03 0.232838 0.172E-02 0.007220 0.521E-04 30697.8812
60 -154.241750 0.290E-03 0.233042 0.170E-02 0.007229 0.520E-04 30863.7778
61 -154.241823 0.294E-03 0.233494 0.173E-02 0.007241 0.525E-04 31005.3349
62 -154.241818 0.290E-03 0.233530 0.171E-02 0.007238 0.516E-04 31200.1765
63 -154.241837 0.286E-03 0.233649 0.169E-02 0.007241 0.509E-04 31416.0404
65 -154.241772 0.279E-03 0.233254 0.165E-02 0.007230 0.496E-04 31481.3424
67 -154.241785 0.274E-03 0.233353 0.163E-02 0.007232 0.486E-04 31609.6298
68 -154.241801 0.271E-03 0.233396 0.160E-02 0.007236 0.480E-04 31778.7185
69 -154.241816 0.267E-03 0.233516 0.158E-02 0.007237 0.474E-04 31969.9952
70 -154.241814 0.263E-03 0.233525 0.156E-02 0.007237 0.467E-04 32007.1581
71 -154.241868 0.262E-03 0.233768 0.155E-02 0.007248 0.465E-04 32200.3347
73 -154.241944 0.260E-03 0.234136 0.153E-02 0.007264 0.467E-04 32303.8884
74 -154.241972 0.258E-03 0.234328 0.152E-02 0.007268 0.463E-04 32534.1773
75 -154.241981 0.255E-03 0.234408 0.150E-02 0.007269 0.456E-04 32586.8532
76 -154.241955 0.253E-03 0.234261 0.149E-02 0.007264 0.453E-04 32722.1904
77 -154.242043 0.259E-03 0.234760 0.153E-02 0.007280 0.460E-04 32917.4647
78 -154.241967 0.266E-03 0.234303 0.157E-02 0.007267 0.473E-04 33105.1149
79 -154.241978 0.263E-03 0.234407 0.156E-02 0.007268 0.467E-04 33109.3973
80 -154.241972 0.260E-03 0.234371 0.154E-02 0.007267 0.461E-04 33358.4285
81 -154.242024 0.261E-03 0.234644 0.154E-02 0.007277 0.463E-04 33424.9638
82 -154.242053 0.260E-03 0.234857 0.154E-02 0.007281 0.459E-04 33611.4540
84 -154.242046 0.254E-03 0.234803 0.151E-02 0.007280 0.449E-04 33797.3320
85 -154.242029 0.251E-03 0.234659 0.149E-02 0.007278 0.444E-04 33927.9660
86 -154.242045 0.252E-03 0.234762 0.149E-02 0.007280 0.445E-04 34073.6272
87 -154.242054 0.249E-03 0.234792 0.148E-02 0.007283 0.440E-04 34266.4597
89 -154.242079 0.244E-03 0.234922 0.145E-02 0.007288 0.432E-04 34468.3072
91 -154.242097 0.248E-03 0.235055 0.147E-02 0.007290 0.437E-04 34704.1775
92 -154.242067 0.247E-03 0.234862 0.147E-02 0.007285 0.435E-04 34875.2481
93 -154.242111 0.248E-03 0.235147 0.148E-02 0.007292 0.437E-04 34910.2808
94 -154.242150 0.249E-03 0.235358 0.148E-02 0.007299 0.438E-04 34922.2195
95 -154.242115 0.246E-03 0.235171 0.146E-02 0.007293 0.434E-04 35028.6768
96 -154.242079 0.247E-03 0.234933 0.147E-02 0.007287 0.433E-04 35118.3945
97 -154.242051 0.246E-03 0.234717 0.147E-02 0.007284 0.431E-04 35298.0125
98 -154.242019 0.245E-03 0.234560 0.146E-02 0.007277 0.431E-04 35408.4166
100 -154.242072 0.243E-03 0.234877 0.145E-02 0.007286 0.426E-04 35481.1413
101 -154.242072 0.241E-03 0.234878 0.144E-02 0.007286 0.422E-04 35599.8429
102 -154.242104 0.240E-03 0.235068 0.143E-02 0.007292 0.421E-04 35630.5165
103 -154.242071 0.240E-03 0.234898 0.143E-02 0.007285 0.422E-04 35832.7455
104 -154.242085 0.238E-03 0.234962 0.141E-02 0.007288 0.418E-04 36037.6490
105 -154.242074 0.236E-03 0.234930 0.140E-02 0.007285 0.415E-04 36215.8981
106 -154.242055 0.234E-03 0.234833 0.139E-02 0.007282 0.413E-04 36226.3990
107 -154.242069 0.232E-03 0.234938 0.138E-02 0.007283 0.409E-04 36227.4225
108 -154.242107 0.234E-03 0.235179 0.139E-02 0.007289 0.410E-04 36243.6139
109 -154.242102 0.231E-03 0.235155 0.138E-02 0.007288 0.407E-04 36402.5886
110 -154.242067 0.232E-03 0.234904 0.139E-02 0.007283 0.406E-04 36437.4177
111 -154.242078 0.230E-03 0.234937 0.137E-02 0.007286 0.403E-04 36607.7718
112 -154.242044 0.231E-03 0.234733 0.138E-02 0.007280 0.404E-04 36663.9712
113 -154.242006 0.232E-03 0.234492 0.139E-02 0.007274 0.405E-04 36807.6077
114 -154.241983 0.231E-03 0.234314 0.138E-02 0.007271 0.402E-04 36987.3316
115 -154.241967 0.229E-03 0.234213 0.138E-02 0.007269 0.399E-04 37091.7223
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800 -154.241673 0.877E-04 0.232560 0.521E-03 0.007216 0.153E-04 65499.9092
803 -154.241669 0.875E-04 0.232533 0.520E-03 0.007216 0.153E-04 65537.4713
805 -154.241672 0.873E-04 0.232552 0.519E-03 0.007216 0.152E-04 65574.7406
809 -154.241668 0.870E-04 0.232528 0.517E-03 0.007215 0.152E-04 65579.1596
810 -154.241668 0.869E-04 0.232529 0.517E-03 0.007215 0.151E-04 65587.2555
811 -154.241666 0.868E-04 0.232517 0.516E-03 0.007215 0.151E-04 65594.8516
812 -154.241668 0.867E-04 0.232529 0.516E-03 0.007215 0.151E-04 65603.5520
813 -154.241670 0.866E-04 0.232540 0.515E-03 0.007216 0.151E-04 65686.7405
817 -154.241668 0.862E-04 0.232530 0.513E-03 0.007216 0.150E-04 65775.2023
826 -154.241655 0.857E-04 0.232449 0.509E-03 0.007213 0.149E-04 65800.8385
827 -154.241654 0.856E-04 0.232443 0.509E-03 0.007213 0.149E-04 65873.1491
831 -154.241657 0.852E-04 0.232464 0.507E-03 0.007214 0.149E-04 65918.6155
832 -154.241659 0.852E-04 0.232473 0.506E-03 0.007214 0.148E-04 65976.5583
836 -154.241670 0.853E-04 0.232545 0.507E-03 0.007216 0.148E-04 66075.2660
840 -154.241672 0.848E-04 0.232552 0.504E-03 0.007216 0.148E-04 66110.2184
841 -154.241674 0.847E-04 0.232560 0.503E-03 0.007217 0.148E-04 66123.2748
843 -154.241667 0.847E-04 0.232517 0.504E-03 0.007215 0.148E-04 66167.8462
849 -154.241667 0.842E-04 0.232520 0.501E-03 0.007215 0.147E-04 66199.5257
850 -154.241667 0.841E-04 0.232527 0.500E-03 0.007215 0.147E-04 66264.9926
853 -154.241663 0.839E-04 0.232499 0.499E-03 0.007215 0.146E-04 66293.0529
854 -154.241667 0.839E-04 0.232519 0.499E-03 0.007215 0.146E-04 66316.8879
857 -154.241665 0.836E-04 0.232513 0.497E-03 0.007215 0.146E-04 66360.7639
864 -154.241670 0.833E-04 0.232542 0.495E-03 0.007216 0.145E-04 66364.4223
865 -154.241670 0.832E-04 0.232542 0.494E-03 0.007216 0.145E-04 66458.3176
866 -154.241675 0.832E-04 0.232574 0.495E-03 0.007217 0.145E-04 66487.7205
868 -154.241677 0.833E-04 0.232583 0.495E-03 0.007217 0.145E-04 66506.8397
870 -154.241675 0.832E-04 0.232572 0.494E-03 0.007217 0.145E-04 66537.7311
872 -154.241676 0.830E-04 0.232581 0.493E-03 0.007217 0.145E-04 66559.8898
878 -154.241665 0.828E-04 0.232529 0.492E-03 0.007215 0.144E-04 66649.8345
879 -154.241674 0.831E-04 0.232581 0.494E-03 0.007216 0.145E-04 66684.8946
880 -154.241671 0.831E-04 0.232559 0.494E-03 0.007216 0.145E-04 66688.1323
883 -154.241670 0.829E-04 0.232557 0.492E-03 0.007215 0.145E-04 66744.1105
887 -154.241680 0.831E-04 0.232614 0.493E-03 0.007217 0.145E-04 66747.4366
888 -154.241681 0.830E-04 0.232619 0.493E-03 0.007217 0.145E-04 66772.6510
889 -154.241684 0.830E-04 0.232635 0.493E-03 0.007218 0.145E-04 66833.3599
890 -154.241684 0.829E-04 0.232636 0.492E-03 0.007218 0.145E-04 66879.7005
892 -154.241685 0.829E-04 0.232640 0.492E-03 0.007218 0.145E-04 66915.8453
893 -154.241683 0.828E-04 0.232629 0.492E-03 0.007218 0.144E-04 66932.1793
898 -154.241690 0.826E-04 0.232670 0.490E-03 0.007219 0.144E-04 67022.9529
901 -154.241694 0.825E-04 0.232694 0.490E-03 0.007220 0.144E-04 67072.7592
903 -154.241694 0.824E-04 0.232698 0.489E-03 0.007220 0.144E-04 67103.0542
905 -154.241690 0.822E-04 0.232676 0.488E-03 0.007219 0.143E-04 67126.1151
911 -154.241698 0.820E-04 0.232729 0.486E-03 0.007220 0.143E-04 67128.4476
912 -154.241701 0.819E-04 0.232746 0.486E-03 0.007221 0.143E-04 67211.2546
915 -154.241704 0.819E-04 0.232761 0.486E-03 0.007221 0.143E-04 67265.7841
918 -154.241705 0.818E-04 0.232764 0.485E-03 0.007221 0.143E-04 67296.9580
919 -154.241704 0.817E-04 0.232756 0.485E-03 0.007221 0.142E-04 67321.9936
925 -154.241703 0.816E-04 0.232759 0.484E-03 0.007221 0.142E-04 67404.8545
929 -154.241691 0.815E-04 0.232687 0.484E-03 0.007219 0.142E-04 67455.9214
932 -154.241684 0.813E-04 0.232647 0.483E-03 0.007218 0.142E-04 67494.8574
934 -154.241690 0.813E-04 0.232678 0.483E-03 0.007219 0.142E-04 67512.1960
938 -154.241690 0.811E-04 0.232684 0.481E-03 0.007219 0.141E-04 67588.7326
942 -154.241691 0.808E-04 0.232688 0.480E-03 0.007219 0.141E-04 67630.1125
943 -154.241692 0.807E-04 0.232697 0.479E-03 0.007219 0.141E-04 67645.6236
945 -154.241700 0.807E-04 0.232743 0.479E-03 0.007220 0.141E-04 67686.0136
947 -154.241696 0.806E-04 0.232723 0.479E-03 0.007219 0.141E-04 67698.5193
951 -154.241701 0.804E-04 0.232749 0.478E-03 0.007220 0.140E-04 67781.6571
954 -154.241692 0.804E-04 0.232700 0.477E-03 0.007219 0.140E-04 67829.5276
955 -154.241693 0.803E-04 0.232703 0.477E-03 0.007219 0.140E-04 67897.7229
966 -154.241704 0.803E-04 0.232748 0.476E-03 0.007221 0.140E-04 67906.9953
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
7.208321635699461E-003 -1.655961087221642E-005
-1.655961087221642E-005 7.221412792080988E-003
-------
.. >>>>> [ RES MEM : 30.209949 GB ] [ VIRT MEM : 37.307938 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 567753.079651 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 25398988
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.014555 1.000000
.. >>>>> [ RES MEM : 30.122726 GB ] [ VIRT MEM : 37.220531 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 567753.975247 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 25398988
* pt2_n_tasks_max 384
Using 1/c_max^2 weight in selection
# Total weight 1.014555 1.000000
* Correlation ratio 0.9379558867269303
Summary at N_det = 31203716
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.20729859 -154.20147804
# Excit. (au) 0.00000000 0.00582055
# Excit. (eV) 0.00000000 0.15838535
# PT2 -0.04017528 0.00007952 -0.04022549 0.00008025
# rPT2 -0.03988776 0.00007895 -0.03993709 0.00007968
#
# E+PT2 -154.24747388 0.00007952 -154.24170353 0.00008025
# E+rPT2 -154.24718635 0.00007895 -154.24141513 0.00007968
# Excit. (au) 0.00000000 0.00011245 0.00577035 0.00011297
# Excit. (eV) 0.00000000 0.00305998 0.15701916 0.00307417
# ============ ============================= =============================
N_det = 31203716
N_states = 2
N_cfg = 923995
* State 1
< S^2 > = 1.943537595199100E-010
E = -154.207298591843
Variance = 0.232644914875927 +/- 4.814140663428943E-004
PT norm = 8.490183529052514E-002 +/- 8.030664123070893E-005
PT2 = -4.017528326615349E-002 +/- 7.951573610169268E-005
rPT2 = -3.988775946659089E-002 +/- 7.894666316155892E-005
E+PT2 = -154.247473875109 +/- 7.951573610169268E-005
E+rPT2 = -154.247186351310 +/- 7.894666316155892E-005
* State 2
< S^2 > = 2.00000041691021
E = -154.201478039820
Variance = 0.232747916182807 +/- 4.763317443007247E-004
PT norm = 8.497889615711060E-002 +/- 8.234633530816322E-005
PT2 = -4.022548974268003E-002 +/- 8.025118385696317E-005
rPT2 = -3.993708754778401E-002 +/- 7.967581192947622E-005
E+PT2 = -154.241703529562 +/- 8.025118385696317E-005
E+rPT2 = -154.241415127368 +/- 7.967581192947622E-005
-----
Variational Energy difference (au | eV)
Delta E = 5.820552023578784E-003 0.158385349784970
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 5.770345547064459E-003 0.157019161438576
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 5.771223942375295E-003 0.157043063801787
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.922332691651
Vee = 149.114920040093
Vecp = 0.000000000000000E+000
T = 154.150294452670
State 2
---------
Vnn = 99.4498196070447
Ven = -556.808350555354
Vee = 149.060699233350
Vecp = 0.000000000000000E+000
T = 154.096353675140
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0473 -154.25418006
-0.0550 -154.25401169
-0.0629 -154.25394672
-0.0712 -154.25392647
-0.0807 -154.25347508
-0.0934 -154.25346667
-0.1183 -154.25248564
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0472 -154.24948348 0.00469658 0.12780047
-0.0550 -154.24863049 0.00538121 0.14643010
-0.0629 -154.24811501 0.00583171 0.15868898
-0.0714 -154.24764926 0.00627721 0.17081169
-0.0801 -154.24780306 0.00567202 0.15434355
-0.0929 -154.24745543 0.00601123 0.16357409
-0.1160 -154.24687581 0.00560983 0.15265142
=========== =================== =================== ===================
* Number of unique alpha determinants 3236613
* Number of unique beta determinants 3236613
* Saved determinants 73723530
.. >>>>> [ RES MEM : 48.233585 GB ] [ VIRT MEM : 54.531696 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 574274.037977 s ] [ CPU TIME: ************** s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 16
* Number of determinants 73723530
* Number of threads for diagonalization 72
* Memory(Gb) 115.0240316018462
Using swap space to reduce RAM
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
0 -154.1760821876 1.000467 0.123E-01 -153.2921107112 4.412442 0.193E+02
1 -154.2093791156 0.834398 0.104E-02 -154.1712246038 1.178826 0.147E-01
2 -154.2135027316 0.142607 0.377E-03 -154.2065516238 1.858891 0.954E-03
3 -154.2149041376 0.003600 0.809E-04 -154.2090390913 1.996684 0.989E-04
1 -154.2151232638 0.000354 0.246E-04 -154.2092926938 1.999757 0.279E-04
2 -154.2151958783 0.000026 0.492E-05 -154.2093739534 1.999995 0.533E-05
3 -154.2152084820 0.000004 0.813E-06 -154.2093881444 1.999999 0.920E-06
1 -154.2152103244 0.000002 0.281E-06 -154.2093901868 1.999999 0.296E-06
2 -154.2152111714 0.000000 0.704E-07 -154.2093911032 1.999999 0.745E-07
3 -154.2152113615 0.000000 0.176E-07 -154.2093913087 1.999999 0.191E-07
1 -154.2152114029 0.000000 0.527E-08 -154.2093913539 1.999999 0.561E-08
2 -154.2152114187 0.000000 0.146E-08 -154.2093913709 1.999999 0.151E-08
3 -154.2152114227 0.000000 0.571E-09 -154.2093913751 1.999999 0.607E-09
1 -154.2152114240 -0.000000 0.204E-09 -154.2093913765 1.999998 0.197E-09
2 -154.2152114246 -0.000000 0.632E-10 -154.2093913771 1.999998 0.606E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 153.161804 GB ] [ VIRT MEM : 173.141117 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 671707.382425 s ] [ CPU TIME: ************** s ] <<<<< ..
.. >>>>> [ RES MEM : 47.558582 GB ] [ VIRT MEM : 53.946369 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 671736.331626 s ] [ CPU TIME: ************** s ] <<<<< ..
* Energy of state 1 -154.2152114246102
* S^2 of state 1 -0.1691613116807765E-08
* Energy of state 2 -154.2093913770785
* S^2 of state 2 1.999998462202010
* Saved determinants 73723530
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 47.556648 GB ] [ VIRT MEM : 53.946369 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 672835.039507 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 54217709
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.014739 1.000000
.. >>>>> [ RES MEM : 49.559544 GB ] [ VIRT MEM : 55.907276 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 672873.887621 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 54217709
* pt2_n_tasks_max 384
* PT2 Energy denominator -154.2152114246102
* PT2 Energy denominator -154.2093913770785
.. >>>>> [ RES MEM : 69.929405 GB ] [ VIRT MEM : 77.157600 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 672931.561630 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 50680107
* Number of comb teeth 100
.. >>>>> [ RES MEM : 69.929405 GB ] [ VIRT MEM : 77.157600 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 672933.466123 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 50680107
* pt2_n_tasks_max 384
* Number of tasks 51032782
* Number of fragmented tasks 10245
* Number of threads for PT2 72
* Memory (Gb) 46.91569586057216
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -154.248336 0.670E-03 0.196357 0.431E-02 0.005810 0.112E-03 12605.0414
4 -154.248111 0.500E-03 0.194719 0.335E-02 0.005777 0.803E-04 15522.2919
5 -154.248885 0.950E-03 0.199364 0.576E-02 0.005907 0.161E-03 18164.2836
6 -154.248977 0.761E-03 0.200190 0.467E-02 0.005914 0.127E-03 21037.1827
7 -154.248808 0.661E-03 0.199384 0.400E-02 0.005880 0.112E-03 23127.9494
8 -154.248789 0.569E-03 0.199044 0.346E-02 0.005884 0.969E-04 25794.1524
9 -154.248617 0.516E-03 0.198213 0.310E-02 0.005849 0.890E-04 28283.0704
10 -154.248226 0.592E-03 0.196438 0.322E-02 0.005767 0.112E-03 28822.7432
11 -154.248309 0.553E-03 0.197126 0.306E-02 0.005777 0.103E-03 29586.3246
12 -154.248269 0.513E-03 0.196753 0.285E-02 0.005773 0.957E-04 31289.2515
13 -154.248797 0.708E-03 0.200133 0.428E-02 0.005859 0.122E-03 31919.8982
14 -154.248656 0.670E-03 0.199097 0.410E-02 0.005839 0.115E-03 33711.9693
15 -154.248406 0.673E-03 0.197521 0.413E-02 0.005797 0.115E-03 35284.7790
16 -154.248484 0.626E-03 0.197904 0.385E-02 0.005812 0.107E-03 35482.5216
17 -154.248656 0.613E-03 0.198976 0.378E-02 0.005840 0.104E-03 35936.9325
18 -154.248894 0.623E-03 0.200417 0.383E-02 0.005882 0.106E-03 37226.4319
19 -154.249240 0.685E-03 0.202334 0.411E-02 0.005946 0.120E-03 39117.3874
20 -154.249128 0.660E-03 0.201600 0.397E-02 0.005929 0.115E-03 41055.8424
21 -154.249141 0.629E-03 0.201702 0.378E-02 0.005931 0.109E-03 41334.1161
22 -154.249079 0.602E-03 0.201265 0.363E-02 0.005922 0.104E-03 42112.0082
23 -154.249099 0.575E-03 0.201292 0.347E-02 0.005928 0.999E-04 42685.8479
24 -154.249125 0.552E-03 0.201564 0.334E-02 0.005929 0.952E-04 43608.6268
25 -154.249058 0.533E-03 0.201190 0.323E-02 0.005917 0.921E-04 44205.1247
26 -154.248969 0.520E-03 0.200730 0.313E-02 0.005902 0.898E-04 44579.3995
27 -154.249046 0.510E-03 0.201302 0.309E-02 0.005912 0.879E-04 46286.0299
28 -154.249025 0.492E-03 0.201120 0.298E-02 0.005910 0.847E-04 47886.3864
29 -154.248968 0.478E-03 0.200753 0.290E-02 0.005901 0.822E-04 49222.4162
30 -154.248895 0.467E-03 0.200315 0.283E-02 0.005888 0.805E-04 50636.6907
31 -154.248939 0.455E-03 0.200685 0.277E-02 0.005893 0.780E-04 51076.7337
32 -154.248872 0.445E-03 0.200318 0.270E-02 0.005881 0.764E-04 52371.9609
33 -154.248926 0.435E-03 0.200719 0.265E-02 0.005888 0.744E-04 52922.5864
34 -154.248908 0.415E-03 0.200710 0.254E-02 0.005883 0.709E-04 54510.1543
35 -154.248944 0.405E-03 0.200968 0.248E-02 0.005887 0.690E-04 55029.8302
36 -154.248879 0.399E-03 0.200779 0.242E-02 0.005872 0.689E-04 55583.2450
37 -154.248855 0.388E-03 0.200647 0.235E-02 0.005867 0.672E-04 55910.1221
38 -154.248841 0.378E-03 0.200595 0.228E-02 0.005864 0.655E-04 56231.2638
39 -154.248803 0.370E-03 0.200396 0.223E-02 0.005856 0.642E-04 56771.2544
40 -154.248948 0.389E-03 0.201223 0.233E-02 0.005883 0.678E-04 57418.0404
41 -154.248954 0.379E-03 0.201304 0.227E-02 0.005882 0.661E-04 58562.7771
42 -154.248895 0.375E-03 0.200992 0.224E-02 0.005871 0.657E-04 59728.2368
43 -154.248811 0.376E-03 0.200506 0.225E-02 0.005856 0.657E-04 61058.1231
44 -154.248817 0.367E-03 0.200528 0.220E-02 0.005858 0.642E-04 61356.0950
45 -154.248729 0.370E-03 0.199991 0.221E-02 0.005843 0.645E-04 61896.7683
46 -154.248609 0.381E-03 0.199259 0.229E-02 0.005824 0.660E-04 62176.7488
47 -154.248637 0.370E-03 0.199442 0.223E-02 0.005828 0.639E-04 63233.0379
48 -154.248615 0.363E-03 0.199297 0.218E-02 0.005824 0.627E-04 63720.1510
49 -154.248572 0.358E-03 0.199008 0.216E-02 0.005818 0.617E-04 64209.9055
50 -154.248658 0.364E-03 0.199588 0.221E-02 0.005831 0.622E-04 64837.7971
51 -154.248667 0.356E-03 0.199575 0.216E-02 0.005834 0.610E-04 65607.7749
52 -154.248725 0.354E-03 0.199815 0.214E-02 0.005847 0.613E-04 66051.0472
53 -154.248670 0.352E-03 0.199448 0.213E-02 0.005839 0.607E-04 66356.6829
54 -154.248718 0.349E-03 0.199640 0.210E-02 0.005849 0.604E-04 66893.3953
55 -154.248750 0.341E-03 0.199900 0.206E-02 0.005853 0.590E-04 67339.2527
56 -154.248712 0.337E-03 0.199629 0.204E-02 0.005848 0.582E-04 67554.6226
57 -154.248721 0.331E-03 0.199674 0.200E-02 0.005849 0.572E-04 67599.4629
58 -154.248684 0.327E-03 0.199495 0.197E-02 0.005842 0.567E-04 68202.1034
59 -154.248680 0.322E-03 0.199463 0.194E-02 0.005841 0.557E-04 68267.2680
60 -154.248711 0.317E-03 0.199664 0.192E-02 0.005846 0.548E-04 68640.9212
61 -154.248686 0.313E-03 0.199476 0.190E-02 0.005843 0.540E-04 69014.1384
62 -154.248672 0.308E-03 0.199419 0.187E-02 0.005840 0.532E-04 69381.8409
63 -154.248642 0.305E-03 0.199130 0.186E-02 0.005837 0.524E-04 69978.2723
64 -154.248629 0.301E-03 0.199061 0.183E-02 0.005835 0.518E-04 70054.9926
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631 -154.248543 0.950E-04 0.198323 0.584E-03 0.005826 0.161E-04 **********
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645 -154.248546 0.937E-04 0.198346 0.576E-03 0.005826 0.158E-04 **********
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653 -154.248561 0.931E-04 0.198426 0.572E-03 0.005829 0.158E-04 **********
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661 -154.248573 0.923E-04 0.198513 0.567E-03 0.005831 0.156E-04 **********
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666 -154.248578 0.918E-04 0.198522 0.564E-03 0.005832 0.155E-04 **********
669 -154.248580 0.917E-04 0.198539 0.563E-03 0.005832 0.156E-04 **********
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676 -154.248602 0.917E-04 0.198671 0.562E-03 0.005836 0.156E-04 **********
678 -154.248615 0.924E-04 0.198745 0.565E-03 0.005838 0.157E-04 **********
679 -154.248618 0.923E-04 0.198757 0.565E-03 0.005839 0.157E-04 **********
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683 -154.248621 0.925E-04 0.198778 0.566E-03 0.005839 0.157E-04 **********
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1118 -154.248514 0.741E-04 0.198233 0.454E-03 0.005819 0.125E-04 **********
1121 -154.248512 0.739E-04 0.198232 0.453E-03 0.005818 0.125E-04 **********
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1129 -154.248509 0.738E-04 0.198211 0.452E-03 0.005818 0.125E-04 **********
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1145 -154.248514 0.731E-04 0.198241 0.448E-03 0.005819 0.124E-04 **********
1146 -154.248516 0.731E-04 0.198255 0.448E-03 0.005819 0.123E-04 **********
1147 -154.248515 0.730E-04 0.198254 0.448E-03 0.005819 0.123E-04 **********
1151 -154.248511 0.729E-04 0.198223 0.447E-03 0.005818 0.123E-04 **********
1152 -154.248512 0.728E-04 0.198232 0.447E-03 0.005818 0.123E-04 **********
1153 -154.248511 0.728E-04 0.198223 0.446E-03 0.005818 0.123E-04 **********
1159 -154.248515 0.725E-04 0.198250 0.445E-03 0.005819 0.122E-04 **********
1160 -154.248518 0.725E-04 0.198274 0.445E-03 0.005819 0.122E-04 **********
1161 -154.248518 0.725E-04 0.198270 0.445E-03 0.005819 0.122E-04 **********
1165 -154.248527 0.724E-04 0.198328 0.445E-03 0.005821 0.122E-04 **********
1166 -154.248530 0.724E-04 0.198340 0.445E-03 0.005821 0.122E-04 **********
1167 -154.248533 0.724E-04 0.198356 0.444E-03 0.005822 0.122E-04 **********
1174 -154.248536 0.722E-04 0.198376 0.443E-03 0.005822 0.122E-04 **********
1176 -154.248534 0.721E-04 0.198371 0.443E-03 0.005822 0.122E-04 **********
1179 -154.248531 0.720E-04 0.198354 0.442E-03 0.005821 0.122E-04 **********
1181 -154.248534 0.720E-04 0.198369 0.442E-03 0.005822 0.121E-04 **********
1183 -154.248537 0.719E-04 0.198389 0.441E-03 0.005822 0.121E-04 **********
1188 -154.248537 0.717E-04 0.198382 0.440E-03 0.005823 0.121E-04 **********
1189 -154.248534 0.717E-04 0.198362 0.440E-03 0.005822 0.121E-04 **********
1190 -154.248533 0.716E-04 0.198358 0.440E-03 0.005822 0.121E-04 **********
1194 -154.248527 0.715E-04 0.198316 0.439E-03 0.005821 0.121E-04 **********
1196 -154.248525 0.714E-04 0.198301 0.439E-03 0.005821 0.121E-04 **********
1203 -154.248526 0.711E-04 0.198307 0.437E-03 0.005821 0.120E-04 **********
1204 -154.248523 0.711E-04 0.198293 0.437E-03 0.005820 0.120E-04 **********
1209 -154.248518 0.708E-04 0.198263 0.435E-03 0.005820 0.120E-04 **********
1210 -154.248521 0.708E-04 0.198278 0.435E-03 0.005820 0.120E-04 **********
1213 -154.248513 0.703E-04 0.198227 0.432E-03 0.005819 0.119E-04 **********
1219 -154.248514 0.702E-04 0.198237 0.431E-03 0.005819 0.119E-04 **********
1225 -154.248517 0.700E-04 0.198253 0.430E-03 0.005820 0.118E-04 **********
1228 -154.248517 0.699E-04 0.198251 0.429E-03 0.005819 0.118E-04 **********
1235 -154.248510 0.696E-04 0.198208 0.428E-03 0.005818 0.118E-04 **********
1236 -154.248509 0.696E-04 0.198201 0.427E-03 0.005818 0.118E-04 **********
1239 -154.248511 0.695E-04 0.198212 0.427E-03 0.005818 0.117E-04 **********
1243 -154.248511 0.693E-04 0.198218 0.425E-03 0.005818 0.117E-04 **********
1247 -154.248514 0.693E-04 0.198237 0.425E-03 0.005819 0.117E-04 **********
1249 -154.248511 0.692E-04 0.198215 0.425E-03 0.005818 0.117E-04 **********
1250 -154.248511 0.692E-04 0.198215 0.425E-03 0.005819 0.117E-04 **********
1254 -154.248510 0.690E-04 0.198209 0.424E-03 0.005818 0.117E-04 **********
1258 -154.248505 0.689E-04 0.198184 0.423E-03 0.005817 0.116E-04 **********
1265 -154.248507 0.687E-04 0.198193 0.422E-03 0.005818 0.116E-04 **********
1266 -154.248505 0.687E-04 0.198183 0.421E-03 0.005818 0.116E-04 **********
1270 -154.248509 0.685E-04 0.198207 0.420E-03 0.005818 0.116E-04 **********
1273 -154.248509 0.684E-04 0.198206 0.420E-03 0.005818 0.116E-04 **********
1279 -154.248504 0.682E-04 0.198179 0.419E-03 0.005817 0.115E-04 **********
1280 -154.248503 0.681E-04 0.198174 0.418E-03 0.005817 0.115E-04 **********
1286 -154.248504 0.679E-04 0.198189 0.417E-03 0.005817 0.115E-04 **********
1289 -154.248503 0.678E-04 0.198180 0.416E-03 0.005817 0.114E-04 **********
1297 -154.248509 0.675E-04 0.198222 0.414E-03 0.005818 0.114E-04 **********
1302 -154.248516 0.676E-04 0.198264 0.415E-03 0.005819 0.114E-04 **********
1304 -154.248516 0.675E-04 0.198271 0.414E-03 0.005819 0.114E-04 **********
1313 -154.248507 0.672E-04 0.198215 0.413E-03 0.005817 0.114E-04 **********
1314 -154.248506 0.672E-04 0.198208 0.412E-03 0.005817 0.113E-04 **********
1320 -154.248499 0.668E-04 0.198170 0.411E-03 0.005816 0.113E-04 **********
1324 -154.248501 0.667E-04 0.198185 0.410E-03 0.005816 0.112E-04 **********
1332 -154.248508 0.665E-04 0.198239 0.409E-03 0.005817 0.112E-04 **********
1333 -154.248510 0.665E-04 0.198246 0.409E-03 0.005817 0.112E-04 **********
1347 -154.248496 0.661E-04 0.198167 0.406E-03 0.005815 0.111E-04 **********
1349 -154.248501 0.661E-04 0.198200 0.406E-03 0.005816 0.111E-04 **********
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 65.282497 GB ] [ VIRT MEM : 80.439156 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 839133.411898 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 49633329
* Number of comb teeth 100
.. >>>>> [ RES MEM : 65.282551 GB ] [ VIRT MEM : 80.439156 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 839135.342120 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 49633329
* pt2_n_tasks_max 384
* Number of tasks 49953567
* Number of fragmented tasks 9396
* Number of threads for PT2 72
* Memory (Gb) 46.83275239106268
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -154.243979 0.118E-02 0.205643 0.931E-02 0.006050 0.168E-03 12258.9116
4 -154.243348 0.104E-02 0.201047 0.799E-02 0.005963 0.146E-03 15171.4596
5 -154.242744 0.103E-02 0.197683 0.709E-02 0.005852 0.166E-03 17740.3919
6 -154.242968 0.857E-03 0.199030 0.586E-02 0.005891 0.138E-03 20528.9591
7 -154.242616 0.775E-03 0.197227 0.514E-02 0.005821 0.129E-03 22439.0964
8 -154.242732 0.704E-03 0.197822 0.456E-02 0.005843 0.119E-03 24979.8596
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