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Ec/thiophene/cc-pvdz/thiophene.localized.nofci.out
Mickaël Véril 236b6c2098 Update outputs
2020-12-24 15:33:57 +01:00

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Date: 10/12/2020 11:20:57
===============
Quantum Package
===============
Git Commit: Fix space in size for EZFIO.cfg
Git Date : Fri Oct 16 14:24:01 2020 +0200
Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
EZFIO Dir : thiophene.localized
Task server running : tcp://172.28.1.110:41279
* mo_num 94
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.010899 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.003129 s ] [ CPU TIME: 0.288432 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.010899 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.005176 s ] [ CPU TIME: 0.423826 s ] <<<<< ..
* N_int 2
MO map initialized: 9970345
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.011108 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.008336 s ] [ CPU TIME: 0.632694 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011108 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.010091 s ] [ CPU TIME: 0.749439 s ] <<<<< ..
AO map initialized : 12253725
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.011356 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.021472 s ] [ CPU TIME: 1.487391 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011387 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.024952 s ] [ CPU TIME: 1.717461 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.011421 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.030249 s ] [ CPU TIME: 2.017668 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.011471 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.035016 s ] [ CPU TIME: 2.293787 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.011684 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.040202 s ] [ CPU TIME: 2.645805 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.011684 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.041501 s ] [ CPU TIME: 2.735741 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.012905 GB ] [ VIRT MEM : 5.002674 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.084090 s ] [ CPU TIME: 5.249069 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.013317 GB ] [ VIRT MEM : 5.002674 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.086963 s ] [ CPU TIME: 5.291138 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.013348 GB ] [ VIRT MEM : 5.002674 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.090269 s ] [ CPU TIME: 5.467033 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.013359 GB ] [ VIRT MEM : 5.002674 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.093188 s ] [ CPU TIME: 5.646145 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 1.234796 -0.052169
C 6.000000 0.000000 -1.234796 -0.052169
C 6.000000 0.000000 0.711065 -1.313935
C 6.000000 0.000000 -0.711065 -1.313935
S 16.000000 0.000000 0.000000 1.149641
H 1.000000 0.000000 2.270319 0.235893
H 1.000000 0.000000 -2.270319 0.235893
H 1.000000 0.000000 1.316382 -2.205444
H 1.000000 0.000000 -1.316382 -2.205444
================ ============ ============ ============ ============
Sorting the map
AO integrals provided:
Size of AO map : 75.5437183380127 MB
Number of AO integrals : 6433296
cpu time : 423.910499000000 s
wall time : 6.46055388450623 s ( x 65.6151943901632 )
AO -> MO integrals transformation
---------------------------------
Read mo_coef
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.097519 GB ] [ VIRT MEM : 5.155186 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.524978 s ] [ CPU TIME: 427.047846 s ] <<<<< ..
Buffers : 28.68890 MB / core
21.21212 % in 4.17306590080261 s 141.158863067627 MB
Molecular integrals provided:
Size of MO map 141.351867675781 MB
Number of MO integrals: 7381399
cpu time : 339.852467000000 s
wall time : 5.42852187156677 s ( x 62.6049733317022 )
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.796005 GB ] [ VIRT MEM : 5.922352 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.947797 s ] [ CPU TIME: 767.701496 s ] <<<<< ..
* mo_label Natural
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.796005 GB ] [ VIRT MEM : 5.922352 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.950130 s ] [ CPU TIME: 767.867149 s ] <<<<< ..
* Number of determinants 1
* Dimension of the psi arrays 83777822
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.420097 GB ] [ VIRT MEM : 6.546867 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.419516 s ] [ CPU TIME: 780.691775 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.420097 GB ] [ VIRT MEM : 6.546867 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.420141 s ] [ CPU TIME: 780.692225 s ] <<<<< ..
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 3.916901 GB ] [ VIRT MEM : 9.043941 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.777236 s ] [ CPU TIME: 784.040779 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.917133 GB ] [ VIRT MEM : 9.043941 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.798815 s ] [ CPU TIME: 785.020868 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 3.917133 GB ] [ VIRT MEM : 9.043941 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.799632 s ] [ CPU TIME: 785.079619 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 3.917374 GB ] [ VIRT MEM : 11.541016 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.800827 s ] [ CPU TIME: 785.158444 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 3.934719 GB ] [ VIRT MEM : 11.558617 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.803657 s ] [ CPU TIME: 785.357483 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 3.934719 GB ] [ VIRT MEM : 11.558617 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.804400 s ] [ CPU TIME: 785.410596 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 3.934719 GB ] [ VIRT MEM : 11.558617 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.806072 s ] [ CPU TIME: 785.529696 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 3.934719 GB ] [ VIRT MEM : 11.558617 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.806828 s ] [ CPU TIME: 785.583651 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 4.629154 GB ] [ VIRT MEM : 13.446014 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.268826 s ] [ CPU TIME: 813.676584 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 4.629154 GB ] [ VIRT MEM : 13.446014 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.271311 s ] [ CPU TIME: 813.729597 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 4.632187 GB ] [ VIRT MEM : 13.512234 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.290877 s ] [ CPU TIME: 814.989643 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 4.632187 GB ] [ VIRT MEM : 13.512234 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.292238 s ] [ CPU TIME: 815.083393 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 4.633717 GB ] [ VIRT MEM : 13.512234 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.299385 s ] [ CPU TIME: 815.550985 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 4.633717 GB ] [ VIRT MEM : 13.512234 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.301706 s ] [ CPU TIME: 815.711731 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 4.633717 GB ] [ VIRT MEM : 13.512234 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.308139 s ] [ CPU TIME: 816.159684 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 4.633717 GB ] [ VIRT MEM : 13.512234 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.308985 s ] [ CPU TIME: 816.218730 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.633717 GB ] [ VIRT MEM : 13.512234 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.310699 s ] [ CPU TIME: 816.338051 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 4.633717 GB ] [ VIRT MEM : 13.512234 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.311563 s ] [ CPU TIME: 816.398354 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.633717 GB ] [ VIRT MEM : 13.512234 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.311922 s ] [ CPU TIME: 816.423667 s ] <<<<< ..
* Nuclear repulsion energy 202.7006507443755
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 4.633717 GB ] [ VIRT MEM : 13.512234 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.313334 s ] [ CPU TIME: 816.521398 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 9.315228 GB ] [ VIRT MEM : 18.195358 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.336887 s ] [ CPU TIME: 834.291350 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 9.315228 GB ] [ VIRT MEM : 18.195358 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.337546 s ] [ CPU TIME: 834.291828 s ] <<<<< ..
* Target maximum memory (GB) 2000
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 9.315228 GB ] [ VIRT MEM : 18.195358 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.338762 s ] [ CPU TIME: 834.292447 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 9.315380 GB ] [ VIRT MEM : 18.195358 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.380990 s ] [ CPU TIME: 834.329274 s ] <<<<< ..
* Energy of state 1 -551.3194792111530
* S^2 of state 1 0.000000000000000
* Saved determinants 1
--------------------------------------------------------------------------------
* Number of unique beta determinants 1
* Number of unique alpha determinants 1
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 9.316315 GB ] [ VIRT MEM : 23.189766 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.840165 s ] [ CPU TIME: 850.942101 s ] <<<<< ..
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 9.316315 GB ] [ VIRT MEM : 23.189766 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.841064 s ] [ CPU TIME: 851.006737 s ] <<<<< ..
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 9.316795 GB ] [ VIRT MEM : 26.311356 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.842224 s ] [ CPU TIME: 851.084074 s ] <<<<< ..
.. >>>>> [ RES MEM : 9.316795 GB ] [ VIRT MEM : 26.311356 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.842627 s ] [ CPU TIME: 851.112911 s ] <<<<< ..
* Number of generators 1
.. >>>>> [ RES MEM : 9.316795 GB ] [ VIRT MEM : 26.311356 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.843004 s ] [ CPU TIME: 851.140327 s ] <<<<< ..
* Number of selectors 1
* Number of comb teeth 1
* Number of core MOs 9
* pt2_n_tasks_max 1
* PT2 Energy denominator -551.3194792111530
* Estimated memory/thread (Gb) 0.1490116119384766E-06
* Number of virtual MOs 0
* Number of active MOs 85
Active MOs:
10 11 12 13 14 15
16 17 18 19 20 21
22 23 24 25 26 27
28 29 30 31 32 33
34 35 36 37 38 39
40 41 42 43 44 45
46 47 48 49 50 51
52 53 54 55 56 57
58 59 60 61 62 63
64 65 66 67 68 69
70 71 72 73 74 75
76 77 78 79 80 81
82 83 84 85 86 87
88 89 90 91 92 93
94
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 9.319954 GB ] [ VIRT MEM : 33.179146 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.278695 s ] [ CPU TIME: 869.307225 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 9.319370 GB ] [ VIRT MEM : 33.179146 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.744083 s ] [ CPU TIME: 882.319850 s ] <<<<< ..
.. >>>>> [ RES MEM : 9.319370 GB ] [ VIRT MEM : 33.179146 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34.712485 s ] [ CPU TIME: 913.560539 s ] <<<<< ..
* Number of generators 1
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Saved determinants 5
* Number of unique beta determinants 5
* Number of unique alpha determinants 5
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 9.319405 GB ] [ VIRT MEM : 33.179153 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34.752861 s ] [ CPU TIME: 914.902298 s ] <<<<< ..
* Number of selectors 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio -0.3016164149237156E-02
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.31947921
# PT2 -0.60937260 0.00000000
# rPT2 -0.50654703 0.00000000
#
# E+PT2 -551.92885181 0.00000000
# E+rPT2 -551.82602624 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -551.319479211153
Variance = 1.94066155859430
PT norm = 0.450547602716470
PT2 = -0.609372597356264
rPT2 = -0.506547025018230
E+PT2 = -551.928851808509 +/- 0.000000000000000E+000
E+rPT2 = -551.826026236171 +/- 0.000000000000000E+000
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 9.319405 GB ] [ VIRT MEM : 33.179153 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34.754967 s ] [ CPU TIME: 915.049175 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 = 202.700650744376
Ven = -1710.41030557137
Vee = 404.972244848528
Vecp = 0.000000000000000E+000
T = 551.417930767317
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 9.319439 GB ] [ VIRT MEM : 33.179153 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34.771193 s ] [ CPU TIME: 916.164060 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 9.319439 GB ] [ VIRT MEM : 33.179153 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34.774412 s ] [ CPU TIME: 916.379606 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 9.319439 GB ] [ VIRT MEM : 33.179153 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34.777570 s ] [ CPU TIME: 916.592886 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 9.319859 GB ] [ VIRT MEM : 33.179153 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.765130 s ] [ CPU TIME: 962.457203 s ] <<<<< ..
* Energy of state 1 -551.3497344704125
* S^2 of state 1 0.000000000000000
* Saved determinants 5
--------------------------------------------------------------------------------
* Number of unique beta determinants 5
* Number of unique alpha determinants 5
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 9.320030 GB ] [ VIRT MEM : 33.179153 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40.379843 s ] [ CPU TIME: 988.943428 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 9.320030 GB ] [ VIRT MEM : 33.179153 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40.380227 s ] [ CPU TIME: 988.971683 s ] <<<<< ..
* Number of selectors 5
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -551.3497344704125
.. >>>>> [ RES MEM : 12.752911 GB ] [ VIRT MEM : 36.613247 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45.089172 s ] [ CPU TIME: 1021.059472 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 12.752911 GB ] [ VIRT MEM : 36.613247 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45.089474 s ] [ CPU TIME: 1021.059735 s ] <<<<< ..
* Number of selectors 5
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 5
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.4830987565219403E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
4 -551.9193465412 0.00 1.8419246293 0.1875176340 0.2931
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.753197 GB ] [ VIRT MEM : 36.613247 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 55.025958 s ] [ CPU TIME: 1068.967954 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 12.753197 GB ] [ VIRT MEM : 36.613247 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 55.026248 s ] [ CPU TIME: 1068.968194 s ] <<<<< ..
* Number of selectors 5
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.5651480123724124E-01
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.34973447
# PT2 -0.56961207 0.00000000
# rPT2 -0.47966620 0.00000000
#
# E+PT2 -551.91934654 0.00000000
# E+rPT2 -551.82940067 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -551.349734470412
Variance = 1.84192462927683
PT norm = 0.433033063356374
PT2 = -0.569612070818100
rPT2 = -0.479666199918830
E+PT2 = -551.919346541231 +/- 0.000000000000000E+000
E+rPT2 = -551.829400670331 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 202.700650744376
Ven = -1710.45891810436
Vee = 404.933097188265
Vecp = 0.000000000000000E+000
T = 551.475435701302
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5065 -551.88961467
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 12.753418 GB ] [ VIRT MEM : 36.613247 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 60.280242 s ] [ CPU TIME: 1119.335564 s ] <<<<< ..
* Energy of state 1 -551.3816163369235
* S^2 of state 1 0.000000000000000
* Saved determinants 10
--------------------------------------------------------------------------------
* Number of unique beta determinants 10
* Number of unique alpha determinants 10
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.753593 GB ] [ VIRT MEM : 36.613285 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 61.759832 s ] [ CPU TIME: 1136.553691 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 12.753593 GB ] [ VIRT MEM : 36.613285 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 61.760214 s ] [ CPU TIME: 1136.581774 s ] <<<<< ..
* Number of selectors 10
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -551.3816163369235
.. >>>>> [ RES MEM : 12.753593 GB ] [ VIRT MEM : 36.613285 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 64.430199 s ] [ CPU TIME: 1166.635953 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 12.753593 GB ] [ VIRT MEM : 36.613285 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 64.430471 s ] [ CPU TIME: 1166.636195 s ] <<<<< ..
* Number of selectors 10
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 10
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.4885139688849449E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
9 -551.9172513773 0.00 1.7477786631 0.1750566423 0.4545
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.753613 GB ] [ VIRT MEM : 36.613285 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 74.773369 s ] [ CPU TIME: 1215.123545 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 12.753613 GB ] [ VIRT MEM : 36.613285 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 74.773660 s ] [ CPU TIME: 1215.123786 s ] <<<<< ..
* Number of selectors 10
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.1173660800675141
Summary at N_det = 10
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.38161634
# PT2 -0.53563504 0.00000000
# rPT2 -0.45583763 0.00000000
#
# E+PT2 -551.91725138 0.00000000
# E+rPT2 -551.83745397 0.00000000
# ============ =============================
N_det = 10
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -551.381616336923
Variance = 1.74777866309719
PT norm = 0.418397708288019
PT2 = -0.535635040356409
rPT2 = -0.455837634607706
E+PT2 = -551.917251377280 +/- 0.000000000000000E+000
E+rPT2 = -551.837453971531 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 202.700650744376
Ven = -1710.50745789951
Vee = 404.895751361840
Vecp = 0.000000000000000E+000
T = 551.529439456367
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4797 -551.99151267
-0.5065 -551.93826644
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 12.753613 GB ] [ VIRT MEM : 36.613285 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 80.088068 s ] [ CPU TIME: 1269.976654 s ] <<<<< ..
* Energy of state 1 -551.4117602799435
* S^2 of state 1 0.8365284088298149E-02
* Saved determinants 20
--------------------------------------------------------------------------------
* Number of unique beta determinants 16
* Number of unique alpha determinants 16
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.753719 GB ] [ VIRT MEM : 36.613327 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 81.554310 s ] [ CPU TIME: 1286.937840 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 12.753719 GB ] [ VIRT MEM : 36.613327 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 81.554706 s ] [ CPU TIME: 1286.966661 s ] <<<<< ..
* Number of selectors 20
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -551.4117602799435
.. >>>>> [ RES MEM : 12.753719 GB ] [ VIRT MEM : 36.613327 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 84.210250 s ] [ CPU TIME: 1317.004718 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 12.753719 GB ] [ VIRT MEM : 36.613327 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 84.210547 s ] [ CPU TIME: 1317.004964 s ] <<<<< ..
* Number of selectors 20
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 20
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.4993443936109542E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
19 -551.9140506484 0.00 1.6911146032 0.1585858047 0.3053
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.753750 GB ] [ VIRT MEM : 36.613327 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 93.277547 s ] [ CPU TIME: 1366.167340 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 12.753750 GB ] [ VIRT MEM : 36.613327 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 93.277836 s ] [ CPU TIME: 1366.167580 s ] <<<<< ..
* Number of selectors 20
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.1731044164430207
Summary at N_det = 20
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.41176028
# PT2 -0.50229037 0.00000000
# rPT2 -0.43353748 0.00000000
#
# E+PT2 -551.91405065 0.00000000
# E+rPT2 -551.84529776 0.00000000
# ============ =============================
N_det = 20
N_states = 1
* State 1
< S^2 > = 8.365284088298149E-003
E = -551.411760279943
Variance = 1.69111460321887
PT norm = 0.398228332408041
PT2 = -0.502290368417732
rPT2 = -0.433537478507005
E+PT2 = -551.914050648361 +/- 0.000000000000000E+000
E+rPT2 = -551.845297758450 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 202.700650744376
Ven = -1710.53096443972
Vee = 404.860223650088
Vecp = 0.000000000000000E+000
T = 551.558329765317
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4558 -551.99778887
-0.4797 -551.99461788
-0.5065 -551.96061695
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 12.753895 GB ] [ VIRT MEM : 36.613327 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 98.543037 s ] [ CPU TIME: 1428.954891 s ] <<<<< ..
* Energy of state 1 -551.4417554297358
* S^2 of state 1 0.2759035633310206E-02
* Saved determinants 40
--------------------------------------------------------------------------------
* Number of unique beta determinants 34
* Number of unique alpha determinants 35
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.753986 GB ] [ VIRT MEM : 36.613388 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 100.046971 s ] [ CPU TIME: 1453.603663 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 12.753986 GB ] [ VIRT MEM : 36.613388 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 100.047364 s ] [ CPU TIME: 1453.631852 s ] <<<<< ..
* Number of selectors 40
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -551.4417554297358
.. >>>>> [ RES MEM : 12.753986 GB ] [ VIRT MEM : 36.613388 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 102.729298 s ] [ CPU TIME: 1490.616365 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 12.753986 GB ] [ VIRT MEM : 36.613388 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 102.729596 s ] [ CPU TIME: 1490.616612 s ] <<<<< ..
* Number of selectors 40
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 40
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.5210052430629730E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
39 -551.9166331809 0.00 1.6181191185 0.1481734961 0.3601
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.754246 GB ] [ VIRT MEM : 36.625107 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 111.983452 s ] [ CPU TIME: 1553.225091 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 12.754246 GB ] [ VIRT MEM : 36.625107 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 111.983751 s ] [ CPU TIME: 1553.225341 s ] <<<<< ..
* Number of selectors 40
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.2259823136897137
Summary at N_det = 40
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.44175543
# PT2 -0.47487775 0.00000000
# rPT2 -0.41359407 0.00000000
#
# E+PT2 -551.91663318 0.00000000
# E+rPT2 -551.85534950 0.00000000
# ============ =============================
N_det = 40
N_states = 1
* State 1
< S^2 > = 2.759035633310206E-003
E = -551.441755429736
Variance = 1.61811911850616
PT norm = 0.384933105993788
PT2 = -0.474877751199345
rPT2 = -0.413594071642036
E+PT2 = -551.916633180935 +/- 0.000000000000000E+000
E+rPT2 = -551.855349501378 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 202.700650744376
Ven = -1710.49610241448
Vee = 404.786650316505
Vecp = 0.000000000000000E+000
T = 551.567045923866
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4335 -552.06380643
-0.4558 -552.02941247
-0.4797 -552.01440920
-0.5065 -551.98406419
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 12.755058 GB ] [ VIRT MEM : 36.636990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 117.260995 s ] [ CPU TIME: 1616.188845 s ] <<<<< ..
* Energy of state 1 -551.4762306317460
* S^2 of state 1 0.2968551528125800E-02
* Saved determinants 80
--------------------------------------------------------------------------------
* Number of unique beta determinants 50
* Number of unique alpha determinants 50
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.755367 GB ] [ VIRT MEM : 36.637173 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 118.759458 s ] [ CPU TIME: 1640.488224 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 12.755367 GB ] [ VIRT MEM : 36.637173 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 118.759856 s ] [ CPU TIME: 1640.517317 s ] <<<<< ..
* Number of selectors 80
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -551.4762306317460
.. >>>>> [ RES MEM : 12.755367 GB ] [ VIRT MEM : 36.637173 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 121.449054 s ] [ CPU TIME: 1677.542773 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 12.755367 GB ] [ VIRT MEM : 36.637173 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 121.449371 s ] [ CPU TIME: 1677.543040 s ] <<<<< ..
* Number of selectors 80
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 80
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.5643269419670105E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
76 -551.9164511545 0.00 1.5436133085 0.1339815374 0.6392
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.756973 GB ] [ VIRT MEM : 36.637173 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 131.196476 s ] [ CPU TIME: 1767.423616 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 12.756973 GB ] [ VIRT MEM : 36.637173 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 131.196766 s ] [ CPU TIME: 1767.423855 s ] <<<<< ..
* Number of selectors 80
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.2856420602335020
Summary at N_det = 80
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.47623063
# PT2 -0.44022052 0.00000000
# rPT2 -0.38820784 0.00000000
#
# E+PT2 -551.91645115 0.00000000
# E+rPT2 -551.86443847 0.00000000
# ============ =============================
N_det = 80
N_states = 1
* State 1
< S^2 > = 2.968551528125800E-003
E = -551.476230631746
Variance = 1.54361330854857
PT norm = 0.366034885462307
PT2 = -0.440220522775252
rPT2 = -0.388207839603932
E+PT2 = -551.916451154521 +/- 0.000000000000000E+000
E+rPT2 = -551.864438471350 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 202.700650744376
Ven = -1710.50535583213
Vee = 404.733058056466
Vecp = 0.000000000000000E+000
T = 551.595416399546
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4136 -552.00342757
-0.4335 -552.02772509
-0.4558 -552.02288154
-0.4797 -552.01573638
-0.5065 -551.99461394
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 12.757587 GB ] [ VIRT MEM : 36.637241 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 137.264133 s ] [ CPU TIME: 1842.605750 s ] <<<<< ..
* Energy of state 1 -551.5093397944435
* S^2 of state 1 0.1274114821803217E-01
* Saved determinants 160
--------------------------------------------------------------------------------
* Number of unique beta determinants 87
* Number of unique alpha determinants 87
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.757648 GB ] [ VIRT MEM : 36.637241 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 139.326032 s ] [ CPU TIME: 1872.841503 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 12.757648 GB ] [ VIRT MEM : 36.637241 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 139.326442 s ] [ CPU TIME: 1872.871386 s ] <<<<< ..
* Number of selectors 160
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -551.5093397944435
.. >>>>> [ RES MEM : 12.757648 GB ] [ VIRT MEM : 36.637241 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 142.377088 s ] [ CPU TIME: 1916.145353 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 12.757648 GB ] [ VIRT MEM : 36.637241 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 142.377387 s ] [ CPU TIME: 1916.145600 s ] <<<<< ..
* Number of selectors 160
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 160
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.6509703397750854E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
154 -551.9152728243 0.00 1.4636381054 0.1202626865 1.0066
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.757713 GB ] [ VIRT MEM : 36.637241 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 152.777246 s ] [ CPU TIME: 2031.340321 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 12.757713 GB ] [ VIRT MEM : 36.637241 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 152.777549 s ] [ CPU TIME: 2031.340571 s ] <<<<< ..
* Number of selectors 160
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.3420008914189515
Summary at N_det = 160
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.50933979
# PT2 -0.40593303 0.00000000
# rPT2 -0.36235522 0.00000000
#
# E+PT2 -551.91527282 0.00000000
# E+rPT2 -551.87169501 0.00000000
# ============ =============================
N_det = 160
N_states = 1
* State 1
< S^2 > = 1.274114821803217E-002
E = -551.509339794443
Variance = 1.46363810535595
PT norm = 0.346789109575353
PT2 = -0.405933029830726
rPT2 = -0.362355217856714
E+PT2 = -551.915272824274 +/- 0.000000000000000E+000
E+rPT2 = -551.871695012300 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 202.700650744376
Ven = -1710.51175359298
Vee = 404.681633841307
Vecp = 0.000000000000000E+000
T = 551.620129212858
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3882 -551.97340406
-0.4136 -551.98757324
-0.4335 -552.00571464
-0.4558 -552.00909226
-0.4797 -552.00799684
-0.5065 -551.99504876
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 12.764969 GB ] [ VIRT MEM : 36.637402 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 158.821598 s ] [ CPU TIME: 2108.396579 s ] <<<<< ..
* Energy of state 1 -551.5555588296991
* S^2 of state 1 0.2245999553554539E-01
* Saved determinants 320
--------------------------------------------------------------------------------
* Number of unique beta determinants 129
* Number of unique alpha determinants 129
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.765137 GB ] [ VIRT MEM : 36.637402 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 160.674189 s ] [ CPU TIME: 2138.763986 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 12.765137 GB ] [ VIRT MEM : 36.637402 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 160.674549 s ] [ CPU TIME: 2138.790176 s ] <<<<< ..
* Number of selectors 320
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -551.5555588296991
.. >>>>> [ RES MEM : 12.765137 GB ] [ VIRT MEM : 36.637402 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 163.697839 s ] [ CPU TIME: 2182.003349 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 12.765137 GB ] [ VIRT MEM : 36.637402 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 163.698127 s ] [ CPU TIME: 2182.003587 s ] <<<<< ..
* Number of selectors 320
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 320
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.8242571353912353E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
143 -551.9107096708 0.331E-02 1.2982484592 0.1032862746 1.0217
313 -551.9159271089 0.00 1.3459017727 0.1035786306 1.6345
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.765209 GB ] [ VIRT MEM : 36.637402 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 174.591895 s ] [ CPU TIME: 2341.628507 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 12.765209 GB ] [ VIRT MEM : 36.637402 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 174.592263 s ] [ CPU TIME: 2341.628823 s ] <<<<< ..
* Number of selectors 320
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.4180283931611953
Summary at N_det = 320
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.55555883
# PT2 -0.36036828 0.00000000
# rPT2 -0.32654518 0.00000000
#
# E+PT2 -551.91592711 0.00000000
# E+rPT2 -551.88210401 0.00000000
# ============ =============================
N_det = 320
N_states = 1
* State 1
< S^2 > = 2.245999553554539E-002
E = -551.555558829699
Variance = 1.34590177274929
PT norm = 0.321836341262106
PT2 = -0.360368279232492
rPT2 = -0.326545176985362
E+PT2 = -551.915927108932 +/- 0.000000000000000E+000
E+rPT2 = -551.882104006684 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 202.700650744376
Ven = -1710.54500092125
Vee = 404.624935399105
Vecp = 0.000000000000000E+000
T = 551.663855948069
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3624 -551.97702171
-0.3882 -551.97569805
-0.4136 -551.98169780
-0.4335 -551.99288460
-0.4558 -551.99766816
-0.4797 -551.99930725
-0.5065 -551.99222739
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 12.777599 GB ] [ VIRT MEM : 36.771358 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 181.084097 s ] [ CPU TIME: 2426.196015 s ] <<<<< ..
* Energy of state 1 -551.6073960758209
* S^2 of state 1 0.1548189884039643E-01
* Saved determinants 640
--------------------------------------------------------------------------------
* Number of unique beta determinants 212
* Number of unique alpha determinants 212
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.777611 GB ] [ VIRT MEM : 36.771358 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 183.095438 s ] [ CPU TIME: 2467.312496 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 12.777611 GB ] [ VIRT MEM : 36.771358 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 183.095786 s ] [ CPU TIME: 2467.339079 s ] <<<<< ..
* Number of selectors 640
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -551.6073960758209
.. >>>>> [ RES MEM : 12.777611 GB ] [ VIRT MEM : 36.771358 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 186.140945 s ] [ CPU TIME: 2510.515682 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 12.777611 GB ] [ VIRT MEM : 36.771358 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 186.141233 s ] [ CPU TIME: 2510.515920 s ] <<<<< ..
* Number of selectors 640
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 640
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1170830726623535E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -551.8448215023 0.705E-01 1.0004802427 0.0633033607 1.0745
389 -551.9137828955 0.329E-02 1.1943877156 0.0848764277 2.1202
627 -551.9185455059 0.00 1.2165749192 0.0859142326 2.9543
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.778496 GB ] [ VIRT MEM : 36.771420 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 198.030456 s ] [ CPU TIME: 2762.191310 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 12.778496 GB ] [ VIRT MEM : 36.771420 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 198.030745 s ] [ CPU TIME: 2762.191550 s ] <<<<< ..
* Number of selectors 640
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.4998790392287717
Summary at N_det = 640
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.60739608
# PT2 -0.31114943 0.00000000
# rPT2 -0.28653223 0.00000000
#
# E+PT2 -551.91854551 0.00000000
# E+rPT2 -551.89392831 0.00000000
# ============ =============================
N_det = 640
N_states = 1
* State 1
< S^2 > = 1.548189884039643E-002
E = -551.607396075821
Variance = 1.21657491924372
PT norm = 0.293111297337442
PT2 = -0.311149430057315
rPT2 = -0.286532233125484
E+PT2 = -551.918545505878 +/- 0.000000000000000E+000
E+rPT2 = -551.893928308946 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 202.700650744376
Ven = -1710.53023133801
Vee = 404.543179617317
Vecp = 0.000000000000000E+000
T = 551.679004900501
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3265 -551.97860200
-0.3624 -551.97793110
-0.3882 -551.97703703
-0.4136 -551.97996879
-0.4335 -551.98677788
-0.4558 -551.99072691
-0.4797 -551.99288926
=========== ===================
* Number of unique alpha determinants 345
* Number of unique beta determinants 345
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 12.778564 GB ] [ VIRT MEM : 36.771420 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 204.014798 s ] [ CPU TIME: 2837.140199 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 12.778564 GB ] [ VIRT MEM : 36.771420 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 204.015957 s ] [ CPU TIME: 2837.208477 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 12.778564 GB ] [ VIRT MEM : 36.771420 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 204.017129 s ] [ CPU TIME: 2837.292318 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 12.778564 GB ] [ VIRT MEM : 36.771420 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 204.017876 s ] [ CPU TIME: 2837.345996 s ] <<<<< ..
.. >>>>> [ RES MEM : 12.778564 GB ] [ VIRT MEM : 36.771420 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 204.018224 s ] [ CPU TIME: 2837.371154 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 1280
* Number of threads for diagonalization 72
* Memory(Gb) 0.2841301262378693E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -551.6074707217 0.015582 0.158E-01
2 -551.6593494365 0.018292 0.180E-03
3 -551.6599194671 0.018301 0.935E-05
4 -551.6599447996 0.018357 0.133E-05
5 -551.6599463390 0.018347 0.770E-07
6 -551.6599464928 0.018356 0.201E-08
7 -551.6599464999 0.018357 0.136E-09
8 -551.6599465003 0.018357 0.780E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 12.780205 GB ] [ VIRT MEM : 36.801140 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 204.070400 s ] [ CPU TIME: 2841.093014 s ] <<<<< ..
.. >>>>> [ RES MEM : 12.780205 GB ] [ VIRT MEM : 36.801140 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 204.070792 s ] [ CPU TIME: 2841.121661 s ] <<<<< ..
* Energy of state 1 -551.6599465003353
* S^2 of state 1 0.1835724025087127E-01
* Saved determinants 1280
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.780437 GB ] [ VIRT MEM : 36.801140 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 205.971812 s ] [ CPU TIME: 2874.912090 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 12.780437 GB ] [ VIRT MEM : 36.801140 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 205.972197 s ] [ CPU TIME: 2874.940322 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 54
* pt2_n_tasks_max 1
* PT2 Energy denominator -551.6599465003353
.. >>>>> [ RES MEM : 12.780437 GB ] [ VIRT MEM : 36.801140 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 208.998879 s ] [ CPU TIME: 2918.208131 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 12.780437 GB ] [ VIRT MEM : 36.801140 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 208.999172 s ] [ CPU TIME: 2918.208372 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 54
* pt2_n_tasks_max 1
* Number of tasks 1280
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1864135861396789E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -551.9248036659 0.236E-03 1.0930494575 0.0699102797 1.7603
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.781685 GB ] [ VIRT MEM : 36.844952 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 219.809536 s ] [ CPU TIME: 3106.219820 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 12.781685 GB ] [ VIRT MEM : 36.844952 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 219.809831 s ] [ CPU TIME: 3106.220065 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 54
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.5780721370990135
Summary at N_det = 1280
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.65994650
# PT2 -0.26468580 0.00021958
# rPT2 -0.24739117 0.00020523
#
# E+PT2 -551.92463230 0.00021958
# E+rPT2 -551.90733767 0.00020523
# ============ =============================
N_det = 1280
N_states = 1
* State 1
< S^2 > = 1.835724025087127E-002
E = -551.659946500335
Variance = 1.09098608408224
PT norm = 0.264401270852362
PT2 = -0.264685796560081
rPT2 = -0.247391166938233
E+PT2 = -551.924632296895 +/- 2.195812074072722E-004
E+rPT2 = -551.907337667274 +/- 2.052337218097032E-004
-----
Energy components
=================
State 1
---------
Vnn = 202.700650744376
Ven = -1710.55091953332
Vee = 404.480154190553
Vecp = 0.000000000000000E+000
T = 551.710168098054
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2865 -551.99209154
-0.3265 -551.98586869
-0.3624 -551.98313331
-0.3882 -551.98147659
-0.4136 -551.98246616
-0.4335 -551.98644355
-0.4558 -551.98908023
=========== ===================
* Number of unique alpha determinants 621
* Number of unique beta determinants 621
.. >>>>> [ RES MEM : 12.781803 GB ] [ VIRT MEM : 36.844952 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 225.006373 s ] [ CPU TIME: 3168.819572 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 2560
* Number of threads for diagonalization 72
* Memory(Gb) 0.5354188382625580E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -551.6601003169 0.018462 0.153E-01
2 -551.7112732339 0.016914 0.292E-03
3 -551.7122322153 0.017467 0.265E-04
4 -551.7122902487 0.017390 0.542E-05
5 -551.7122958169 0.017424 0.244E-06
6 -551.7122963116 0.017418 0.910E-08
7 -551.7122963411 0.017415 0.639E-09
8 -551.7122963434 0.017414 0.650E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 12.785648 GB ] [ VIRT MEM : 36.844952 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 225.050281 s ] [ CPU TIME: 3171.972607 s ] <<<<< ..
.. >>>>> [ RES MEM : 12.785648 GB ] [ VIRT MEM : 36.844952 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 225.050695 s ] [ CPU TIME: 3172.002637 s ] <<<<< ..
* Energy of state 1 -551.7122963434018
* S^2 of state 1 0.1741418047373672E-01
* Saved determinants 2560
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.785702 GB ] [ VIRT MEM : 36.844952 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 226.597726 s ] [ CPU TIME: 3198.377963 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 12.785702 GB ] [ VIRT MEM : 36.844952 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 226.598117 s ] [ CPU TIME: 3198.406616 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 69
* pt2_n_tasks_max 1
* PT2 Energy denominator -551.7122963434018
.. >>>>> [ RES MEM : 12.785702 GB ] [ VIRT MEM : 36.844952 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 229.250119 s ] [ CPU TIME: 3235.214076 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 12.785702 GB ] [ VIRT MEM : 36.844952 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 229.250423 s ] [ CPU TIME: 3235.214328 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 69
* pt2_n_tasks_max 1
* Number of tasks 2560
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.3250474929809570E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -551.9338776926 0.498E-03 0.9721380671 0.0554195945 3.3052
16 -551.9338473734 0.143E-03 0.9721157653 0.0554097846 4.4990
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.804646 GB ] [ VIRT MEM : 36.844971 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 242.280012 s ] [ CPU TIME: 3611.618313 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 12.804646 GB ] [ VIRT MEM : 36.844971 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 242.280308 s ] [ CPU TIME: 3611.618559 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 69
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.6508386774898895
Summary at N_det = 2560
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.71229634
# PT2 -0.22155291 0.00008249
# rPT2 -0.20992098 0.00007816
#
# E+PT2 -551.93384926 0.00008249
# E+rPT2 -551.92221733 0.00007816
# ============ =============================
N_det = 2560
N_states = 1
* State 1
< S^2 > = 1.741418047373672E-002
E = -551.712296343402
Variance = 0.972108903603520
PT norm = 0.235395400202656
PT2 = -0.221552913132975
rPT2 = -0.209920982726972
E+PT2 = -551.933849256535 +/- 8.248612550391451E-005
E+rPT2 = -551.922217326129 +/- 7.815545407308341E-005
-----
Energy components
=================
State 1
---------
Vnn = 202.700650744376
Ven = -1710.55556438973
Vee = 404.407845117907
Vecp = 0.000000000000000E+000
T = 551.734772184042
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2474 -552.00557834
-0.2865 -551.99933452
-0.3265 -551.99331268
-0.3624 -551.98969084
-0.3882 -551.98743714
-0.4136 -551.98720680
-0.4335 -551.98935468
=========== ===================
* Number of unique alpha determinants 1070
* Number of unique beta determinants 1070
.. >>>>> [ RES MEM : 12.804688 GB ] [ VIRT MEM : 36.844971 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 247.531243 s ] [ CPU TIME: 3674.985954 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 5120
* Number of threads for diagonalization 72
* Memory(Gb) 0.1007568463683128E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -551.7123000738 0.017415 0.149E-01
2 -551.7644637352 0.014802 0.351E-03
3 -551.7656014006 0.015105 0.451E-04
4 -551.7656834218 0.015030 0.931E-05
5 -551.7656955587 0.015069 0.415E-06
6 -551.7656970439 0.015078 0.479E-07
7 -551.7656972121 0.015078 0.554E-08
8 -551.7656972317 0.015078 0.645E-09
9 -551.7656972340 0.015077 0.946E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 12.810940 GB ] [ VIRT MEM : 37.030315 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 247.625638 s ] [ CPU TIME: 3681.751855 s ] <<<<< ..
.. >>>>> [ RES MEM : 12.810940 GB ] [ VIRT MEM : 37.030315 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 247.626042 s ] [ CPU TIME: 3681.781660 s ] <<<<< ..
* Energy of state 1 -551.7656972339678
* S^2 of state 1 0.1507742438899401E-01
* Saved determinants 5120
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.811497 GB ] [ VIRT MEM : 37.030800 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 249.275052 s ] [ CPU TIME: 3713.404656 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 12.811497 GB ] [ VIRT MEM : 37.030800 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 249.275470 s ] [ CPU TIME: 3713.434905 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 85
* pt2_n_tasks_max 1
* PT2 Energy denominator -551.7656972339678
.. >>>>> [ RES MEM : 12.811497 GB ] [ VIRT MEM : 37.030800 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 251.937936 s ] [ CPU TIME: 3750.507259 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 12.811497 GB ] [ VIRT MEM : 37.030800 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 251.938238 s ] [ CPU TIME: 3750.507510 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 85
* pt2_n_tasks_max 1
* Number of tasks 5120
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.6023111343383789E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -551.9469332758 0.239E-03 0.8612129801 0.0420346810 6.3881
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.860119 GB ] [ VIRT MEM : 37.070030 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 267.947200 s ] [ CPU TIME: 4279.186143 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 12.860119 GB ] [ VIRT MEM : 37.070030 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 267.947474 s ] [ CPU TIME: 4279.186404 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 85
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.7190927912216928
Summary at N_det = 5120
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.76569723
# PT2 -0.18101441 0.00012546
# rPT2 -0.17371607 0.00012041
#
# E+PT2 -551.94671165 0.00012546
# E+rPT2 -551.93941330 0.00012041
# ============ =============================
N_det = 5120
N_states = 1
* State 1
< S^2 > = 1.507742438899401E-002
E = -551.765697233968
Variance = 0.859030855223429
PT norm = 0.204970918395298
PT2 = -0.181014413859485
rPT2 = -0.173716067281290
E+PT2 = -551.946711647827 +/- 1.254642187574110E-004
E+rPT2 = -551.939413301249 +/- 1.204056086051560E-004
-----
Energy components
=================
State 1
---------
Vnn = 202.700650744376
Ven = -1710.68940362872
Vee = 404.422174666200
Vecp = 0.000000000000000E+000
T = 551.800880984177
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2099 -552.02192191
-0.2474 -552.01451865
-0.2865 -552.00795245
-0.3265 -552.00184187
-0.3624 -551.99763313
-0.3882 -551.99488034
-0.4136 -551.99378440
=========== ===================
* Number of unique alpha determinants 2076
* Number of unique beta determinants 2076
.. >>>>> [ RES MEM : 12.860710 GB ] [ VIRT MEM : 37.070030 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 274.027153 s ] [ CPU TIME: 4356.269526 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 10240
* Number of threads for diagonalization 72
* Memory(Gb) 0.1983772590756416E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -551.7657040514 0.015081 0.124E-01
2 -551.8115532008 0.011110 0.308E-03
3 -551.8126125079 0.011512 0.361E-04
4 -551.8126845334 0.011533 0.824E-05
5 -551.8126965214 0.011618 0.792E-06
6 -551.8126987736 0.011658 0.750E-07
7 -551.8126990552 0.011666 0.977E-08
8 -551.8126990911 0.011666 0.126E-08
9 -551.8126990953 0.011665 0.130E-09
10 -551.8126990958 0.011665 0.118E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 12.877190 GB ] [ VIRT MEM : 37.299599 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 274.252594 s ] [ CPU TIME: 4372.450020 s ] <<<<< ..
.. >>>>> [ RES MEM : 12.873978 GB ] [ VIRT MEM : 37.295010 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 274.253545 s ] [ CPU TIME: 4372.518892 s ] <<<<< ..
* Energy of state 1 -551.8126990957754
* S^2 of state 1 0.1166487646824356E-01
* Saved determinants 10240
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.874710 GB ] [ VIRT MEM : 37.295486 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 276.351351 s ] [ CPU TIME: 4412.525393 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 12.874710 GB ] [ VIRT MEM : 37.295486 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 276.351766 s ] [ CPU TIME: 4412.555485 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 97
* pt2_n_tasks_max 2
* PT2 Energy denominator -551.8126990957754
.. >>>>> [ RES MEM : 12.875179 GB ] [ VIRT MEM : 37.291580 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 279.379472 s ] [ CPU TIME: 4455.460596 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 12.875179 GB ] [ VIRT MEM : 37.291580 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 279.379791 s ] [ CPU TIME: 4455.460863 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 97
* pt2_n_tasks_max 2
* Number of tasks 10555
* Number of fragmented tasks 315
* Number of threads for PT2 72
* Memory (Gb) 0.1157200217247009
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -551.9585024943 0.551E-03 0.7564749694 0.0310906742 6.0324
9 -551.9585930774 0.229E-03 0.7550777222 0.0311496589 7.0852
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.024143 GB ] [ VIRT MEM : 37.424091 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 296.224756 s ] [ CPU TIME: 5071.743937 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 13.024143 GB ] [ VIRT MEM : 37.424091 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 296.225078 s ] [ CPU TIME: 5071.744209 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 97
* pt2_n_tasks_max 2
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.7764169357164972
Summary at N_det = 10240
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.81269910
# PT2 -0.14600547 0.00024579
# rPT2 -0.14159279 0.00023836
#
# E+PT2 -551.95870457 0.00024579
# E+rPT2 -551.95429189 0.00023836
# ============ =============================
N_det = 10240
N_states = 1
* State 1
< S^2 > = 1.166487646824356E-002
E = -551.812699095775
Variance = 0.756033797791250
PT norm = 0.176534906420265
PT2 = -0.146005473604022
rPT2 = -0.141592794594442
E+PT2 = -551.958704569380 +/- 2.457890373485732E-004
E+rPT2 = -551.954291890370 +/- 2.383606300490324E-004
-----
Energy components
=================
State 1
---------
Vnn = 202.700650744376
Ven = -1710.62937346791
Vee = 404.318619094472
Vecp = 0.000000000000000E+000
T = 551.797404533283
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1737 -552.01987366
-0.2099 -552.02084562
-0.2474 -552.01707125
-0.2865 -552.01228006
-0.3265 -552.00722641
-0.3624 -552.00332857
-0.3882 -552.00060931
=========== ===================
* Number of unique alpha determinants 3989
* Number of unique beta determinants 3989
.. >>>>> [ RES MEM : 13.025848 GB ] [ VIRT MEM : 37.424091 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 302.283275 s ] [ CPU TIME: 5151.444626 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 20480
* Number of threads for diagonalization 72
* Memory(Gb) 0.3906934708356857E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -551.8127090274 0.011667 0.948E-02
2 -551.8488817128 0.007796 0.292E-03
3 -551.8498024915 0.007934 0.559E-04
4 -551.8498867187 0.007858 0.108E-04
5 -551.8499032967 0.007840 0.116E-05
6 -551.8499066588 0.007815 0.128E-06
7 -551.8499071451 0.007809 0.157E-07
8 -551.8499072090 0.007808 0.215E-08
9 -551.8499072176 0.007809 0.280E-09
10 -551.8499072187 0.007809 0.303E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 13.052811 GB ] [ VIRT MEM : 37.753567 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 302.866504 s ] [ CPU TIME: 5193.314555 s ] <<<<< ..
.. >>>>> [ RES MEM : 13.042797 GB ] [ VIRT MEM : 37.739697 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 302.868185 s ] [ CPU TIME: 5193.435879 s ] <<<<< ..
* Energy of state 1 -551.8499072187303
* S^2 of state 1 0.7808551880084467E-02
* Saved determinants 20480
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.039982 GB ] [ VIRT MEM : 37.734325 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 305.171721 s ] [ CPU TIME: 5245.152920 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 13.039982 GB ] [ VIRT MEM : 37.734325 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 305.172161 s ] [ CPU TIME: 5245.184615 s ] <<<<< ..
* Number of selectors 20480
* Number of comb teeth 100
* pt2_n_tasks_max 3
* PT2 Energy denominator -551.8499072187303
.. >>>>> [ RES MEM : 13.039059 GB ] [ VIRT MEM : 37.731647 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 308.197882 s ] [ CPU TIME: 5288.586512 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 13.039059 GB ] [ VIRT MEM : 37.731647 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 308.198232 s ] [ CPU TIME: 5288.586808 s ] <<<<< ..
* Number of selectors 20480
* Number of comb teeth 100
* pt2_n_tasks_max 3
* Number of tasks 21208
* Number of fragmented tasks 364
* Number of threads for PT2 72
* Memory (Gb) 0.2266604363918304
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -551.9704453810 0.904E-03 0.6760241479 0.0235724605 8.1965
7 -551.9698772076 0.530E-03 0.6762281290 0.0233852378 9.9388
9 -551.9700099238 0.399E-03 0.6773574004 0.0234020085 11.0891
13 -551.9698723865 0.257E-03 0.6766503808 0.0233794841 12.4799
15 -551.9698422867 0.222E-03 0.6761192082 0.0233822309 13.8172
18 -551.9698721617 0.155E-03 0.6760552396 0.0233939097 14.8189
20 -551.9699355647 0.130E-03 0.6759773294 0.0234150087 16.2859
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.303032 GB ] [ VIRT MEM : 37.971523 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 333.245906 s ] [ CPU TIME: 6494.119418 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 13.303032 GB ] [ VIRT MEM : 37.971523 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 333.246255 s ] [ CPU TIME: 6494.119715 s ] <<<<< ..
* Number of selectors 20480
* Number of comb teeth 100
* pt2_n_tasks_max 3
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8184889725359205
Summary at N_det = 20480
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.84990722
# PT2 -0.12003858 0.00012414
# rPT2 -0.11729180 0.00012130
#
# E+PT2 -551.96994579 0.00012414
# E+rPT2 -551.96719902 0.00012130
# ============ =============================
N_det = 20480
N_states = 1
* State 1
< S^2 > = 7.808551880084467E-003
E = -551.849907218730
Variance = 0.675971082902583
PT norm = 0.153030282928049
PT2 = -0.120038575618138
rPT2 = -0.117291804759538
E+PT2 = -551.969945794348 +/- 1.241370514960285E-004
E+rPT2 = -551.967199023490 +/- 1.212964976676780E-004
-----
Energy components
=================
State 1
---------
Vnn = 202.700650744376
Ven = -1710.60052888858
Vee = 404.250264028205
Vecp = 0.000000000000000E+000
T = 551.799706897269
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1416 -552.02949694
-0.1737 -552.02442442
-0.2099 -552.02325278
-0.2474 -552.02006436
-0.2865 -552.01603604
-0.3265 -552.01165989
-0.3624 -552.00808159
=========== ===================
* Number of unique alpha determinants 7557
* Number of unique beta determinants 7551
.. >>>>> [ RES MEM : 13.304825 GB ] [ VIRT MEM : 37.971523 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 339.419957 s ] [ CPU TIME: 6581.319744 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 40960
* Number of threads for diagonalization 72
* Memory(Gb) 0.7677041739225388E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -551.8499093193 0.007808 0.666E-02
2 -551.8770636237 0.005421 0.280E-03
3 -551.8777410492 0.005465 0.669E-04
4 -551.8778199311 0.005421 0.635E-05
5 -551.8778345192 0.005397 0.545E-06
6 -551.8778366341 0.005389 0.777E-07
7 -551.8778369365 0.005385 0.118E-07
8 -551.8778369837 0.005383 0.196E-08
9 -551.8778369912 0.005383 0.300E-09
10 -551.8778369924 0.005382 0.388E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 13.347946 GB ] [ VIRT MEM : 38.016384 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 341.053994 s ] [ CPU TIME: 6698.675057 s ] <<<<< ..
.. >>>>> [ RES MEM : 13.327892 GB ] [ VIRT MEM : 37.988544 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 341.057057 s ] [ CPU TIME: 6698.895558 s ] <<<<< ..
* Energy of state 1 -551.8778369923514
* S^2 of state 1 0.5382352852343624E-02
* Saved determinants 40960
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.315495 GB ] [ VIRT MEM : 37.973812 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 343.539367 s ] [ CPU TIME: 6754.650736 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 13.315495 GB ] [ VIRT MEM : 37.973812 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 343.539857 s ] [ CPU TIME: 6754.686933 s ] <<<<< ..
* Number of selectors 40960
* Number of comb teeth 100
* pt2_n_tasks_max 5
* PT2 Energy denominator -551.8778369923514
.. >>>>> [ RES MEM : 13.315941 GB ] [ VIRT MEM : 37.973812 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 346.566190 s ] [ CPU TIME: 6798.235563 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 13.315941 GB ] [ VIRT MEM : 37.973812 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 346.566599 s ] [ CPU TIME: 6798.235915 s ] <<<<< ..
* Number of selectors 40960
* Number of comb teeth 100
* pt2_n_tasks_max 5
* Number of tasks 47185
* Number of fragmented tasks 5091
* Number of threads for PT2 72
* Memory (Gb) 0.4485410869121552
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -551.9805196138 0.109E-02 0.6217416904 0.0183559621 9.7428
5 -551.9800964628 0.118E-02 0.6203482868 0.0182611648 10.8051
6 -551.9803788375 0.999E-03 0.6225541984 0.0183009847 12.2007
7 -551.9805133576 0.848E-03 0.6225594005 0.0183384843 14.4366
9 -551.9798822064 0.817E-03 0.6178528035 0.0182517186 15.9838
12 -551.9801275548 0.446E-03 0.6196363910 0.0182868026 18.0704
14 -551.9800828146 0.381E-03 0.6185690758 0.0182954070 19.2634
18 -551.9799754182 0.324E-03 0.6182880151 0.0182699479 20.6554
19 -551.9798968532 0.317E-03 0.6174679080 0.0182633710 22.3987
22 -551.9795781179 0.272E-03 0.6147627792 0.0182255109 23.5044
24 -551.9796493099 0.230E-03 0.6152669600 0.0182359687 24.5795
27 -551.9796732252 0.228E-03 0.6151782704 0.0182459057 26.3724
29 -551.9797183944 0.230E-03 0.6155497448 0.0182515343 27.6974
30 -551.9797098591 0.222E-03 0.6153614117 0.0182530162 28.7334
32 -551.9796794546 0.193E-03 0.6151144915 0.0182490361 31.0676
36 -551.9797033226 0.164E-03 0.6150781499 0.0182574587 32.3844
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.551960 GB ] [ VIRT MEM : 38.150700 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 389.210953 s ] [ CPU TIME: 9263.665494 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 13.551960 GB ] [ VIRT MEM : 38.150700 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 389.211353 s ] [ CPU TIME: 9263.665840 s ] <<<<< ..
* Number of selectors 40960
* Number of comb teeth 100
* pt2_n_tasks_max 5
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8476718968553747
Summary at N_det = 40960
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.87783699
# PT2 -0.10189126 0.00015063
# rPT2 -0.10006413 0.00014792
#
# E+PT2 -551.97972825 0.00015063
# E+rPT2 -551.97790112 0.00014792
# ============ =============================
N_det = 40960
N_states = 1
* State 1
< S^2 > = 5.382352852343624E-003
E = -551.877836992351
Variance = 0.615322792621096
PT norm = 0.135127979497130
PT2 = -0.101891257297794
rPT2 = -0.100064129241076
E+PT2 = -551.979728249649 +/- 1.506257989865918E-004
E+rPT2 = -551.977901121592 +/- 1.479247564173589E-004
-----
Energy components
=================
State 1
---------
Vnn = 202.700650744376
Ven = -1710.60678300228
Vee = 404.208908040754
Vecp = 0.000000000000000E+000
T = 551.819387224801
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1173 -552.04006250
-0.1416 -552.03419109
-0.1737 -552.02881516
-0.2099 -552.02652716
-0.2474 -552.02335757
-0.2865 -552.01964216
-0.3265 -552.01565104
=========== ===================
* Number of unique alpha determinants 14283
* Number of unique beta determinants 14267
.. >>>>> [ RES MEM : 13.556572 GB ] [ VIRT MEM : 38.150700 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 394.937666 s ] [ CPU TIME: 9361.949650 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 81920
* Number of threads for diagonalization 72
* Memory(Gb) 0.1509613543748856
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -551.8778373988 0.005382 0.453E-02
2 -551.8976700361 0.003812 0.245E-03
3 -551.8981945473 0.003892 0.553E-04
4 -551.8982629367 0.003896 0.444E-05
5 -551.8982744077 0.003890 0.383E-06
6 -551.8982760020 0.003890 0.644E-07
7 -551.8982762795 0.003889 0.118E-07
8 -551.8982763295 0.003888 0.190E-08
9 -551.8982763372 0.003888 0.304E-09
10 -551.8982763385 0.003887 0.507E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 13.639095 GB ] [ VIRT MEM : 38.249424 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 399.644306 s ] [ CPU TIME: 9699.986194 s ] <<<<< ..
.. >>>>> [ RES MEM : 13.598965 GB ] [ VIRT MEM : 38.193752 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 399.649853 s ] [ CPU TIME: 9700.385068 s ] <<<<< ..
* Energy of state 1 -551.8982763384766
* S^2 of state 1 0.3887480858492132E-02
* Saved determinants 81920
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.568283 GB ] [ VIRT MEM : 38.158558 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 402.276430 s ] [ CPU TIME: 9766.945915 s ] <<<<< ..
* Number of generators 81920
.. >>>>> [ RES MEM : 13.568283 GB ] [ VIRT MEM : 38.158558 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 402.277019 s ] [ CPU TIME: 9766.988180 s ] <<<<< ..
* Number of selectors 81920
* Number of comb teeth 100
* pt2_n_tasks_max 9
* PT2 Energy denominator -551.8982763384766
.. >>>>> [ RES MEM : 13.577953 GB ] [ VIRT MEM : 38.168346 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 404.953135 s ] [ CPU TIME: 9805.378237 s ] <<<<< ..
* Number of generators 81920
.. >>>>> [ RES MEM : 13.577953 GB ] [ VIRT MEM : 38.168346 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 404.953631 s ] [ CPU TIME: 9805.378675 s ] <<<<< ..
* Number of selectors 81920
* Number of comb teeth 100
* pt2_n_tasks_max 9
* Number of tasks 96730
* Number of fragmented tasks 6217
* Number of threads for PT2 72
* Memory (Gb) 0.8923023879528046
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -551.9871272087 0.174E-02 0.5661398265 0.0148300790 13.5538
4 -551.9867714345 0.129E-02 0.5649324513 0.0147509602 16.0390
5 -551.9868269807 0.978E-03 0.5647341635 0.0147745970 18.4038
6 -551.9874311151 0.101E-02 0.5677469405 0.0148890235 22.0038
8 -551.9877187712 0.787E-03 0.5708085984 0.0149203573 24.1508
9 -551.9875957502 0.685E-03 0.5704117336 0.0148900274 25.6978
12 -551.9875981575 0.511E-03 0.5709441087 0.0148761642 28.4798
14 -551.9875793812 0.452E-03 0.5705373994 0.0148799868 30.6828
15 -551.9876720982 0.432E-03 0.5706014052 0.0149048429 32.5341
18 -551.9874255147 0.364E-03 0.5690852270 0.0148628523 33.9491
19 -551.9873070255 0.364E-03 0.5681998452 0.0148458451 35.6818
20 -551.9873745884 0.318E-03 0.5687377603 0.0148543252 37.1279
23 -551.9873712165 0.287E-03 0.5687624090 0.0148512093 39.2699
25 -551.9872990502 0.285E-03 0.5679898158 0.0148461598 40.8438
27 -551.9873897589 0.270E-03 0.5685706114 0.0148607467 43.2523
29 -551.9874934855 0.256E-03 0.5692506710 0.0148767228 46.0682
32 -551.9875114523 0.241E-03 0.5693025208 0.0148821640 48.7004
34 -551.9874786597 0.230E-03 0.5690847300 0.0148771598 51.2648
37 -551.9874152843 0.210E-03 0.5687330530 0.0148652764 52.7572
39 -551.9873630315 0.218E-03 0.5681909817 0.0148615327 53.9868
41 -551.9873951925 0.222E-03 0.5683829650 0.0148679633 55.0880
42 -551.9874500591 0.203E-03 0.5689429678 0.0148728197 56.4990
43 -551.9874269191 0.200E-03 0.5687902213 0.0148688094 58.0828
46 -551.9875000446 0.194E-03 0.5694101295 0.0148779661 59.1958
48 -551.9873794430 0.175E-03 0.5685732759 0.0148597177 60.4868
50 -551.9873283613 0.177E-03 0.5682158231 0.0148519408 62.2732
51 -551.9873187790 0.174E-03 0.5680924857 0.0148518117 63.9186
56 -551.9873305014 0.158E-03 0.5682591083 0.0148511256 64.9659
58 -551.9872914865 0.155E-03 0.5678386963 0.0148483546 66.1950
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 14.373981 GB ] [ VIRT MEM : 38.857777 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 480.540558 s ] [ CPU TIME: 14605.832680 s ] <<<<< ..
* Number of generators 81920
.. >>>>> [ RES MEM : 14.373981 GB ] [ VIRT MEM : 38.857777 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 480.541040 s ] [ CPU TIME: 14605.833107 s ] <<<<< ..
* Number of selectors 81920
* Number of comb teeth 100
* pt2_n_tasks_max 9
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8680707399160535
Summary at N_det = 81920
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.89827634
# PT2 -0.08903682 0.00016206
# rPT2 -0.08773400 0.00015969
#
# E+PT2 -551.98731316 0.00016206
# E+rPT2 -551.98601034 0.00015969
# ============ =============================
N_det = 81920
N_states = 1
* State 1
< S^2 > = 3.887480858492132E-003
E = -551.898276338477
Variance = 0.568112535718607
PT norm = 0.121859327945841
PT2 = -8.903682231211110E-002
rPT2 = -8.773399911331070E-002
E+PT2 = -551.987313160789 +/- 1.620624600018151E-004
E+rPT2 = -551.986010337590 +/- 1.596910958059445E-004
-----
Energy components
=================
State 1
---------
Vnn = 202.700650744376
Ven = -1710.60331534836
Vee = 404.168498944036
Vecp = 0.000000000000000E+000
T = 551.835889321474
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1001 -552.04371078
-0.1173 -552.04166039
-0.1416 -552.03698255
-0.1737 -552.03197213
-0.2099 -552.02927967
-0.2474 -552.02615822
-0.2865 -552.02266806
=========== ===================
* Number of unique beta determinants 27114
* Number of unique alpha determinants 27120
.. >>>>> [ RES MEM : 14.387501 GB ] [ VIRT MEM : 38.860744 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 493.562663 s ] [ CPU TIME: 14794.412719 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 163840
* Number of threads for diagonalization 72
* Memory(Gb) 0.2975264228880405
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -551.8982766524 0.003888 0.295E-02
2 -551.9122572310 0.002766 0.200E-03
3 -551.9126820105 0.002813 0.455E-04
4 -551.9127448008 0.002811 0.462E-05
5 -551.9127574778 0.002792 0.468E-06
6 -551.9127596088 0.002790 0.904E-07
7 -551.9127600435 0.002790 0.198E-07
8 -551.9127601325 0.002790 0.329E-08
9 -551.9127601459 0.002790 0.470E-09
10 -551.9127601478 0.002790 0.695E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 14.578388 GB ] [ VIRT MEM : 39.084412 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 573.335510 s ] [ CPU TIME: 15930.232676 s ] <<<<< ..
.. >>>>> [ RES MEM : 14.497959 GB ] [ VIRT MEM : 38.973564 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 573.346296 s ] [ CPU TIME: 15931.007813 s ] <<<<< ..
* Energy of state 1 -551.9127601478174
* S^2 of state 1 0.2790229073441354E-02
* Saved determinants 163840
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 14.401890 GB ] [ VIRT MEM : 38.873375 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 577.373429 s ] [ CPU TIME: 16017.088412 s ] <<<<< ..
* Number of generators 163832
.. >>>>> [ RES MEM : 14.401890 GB ] [ VIRT MEM : 38.873375 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 577.374216 s ] [ CPU TIME: 16017.145402 s ] <<<<< ..
* Number of selectors 163832
* Number of comb teeth 100
* pt2_n_tasks_max 17
* PT2 Energy denominator -551.9127601478174
.. >>>>> [ RES MEM : 14.423790 GB ] [ VIRT MEM : 38.893402 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 580.461169 s ] [ CPU TIME: 16062.954085 s ] <<<<< ..
* Number of generators 163832
.. >>>>> [ RES MEM : 14.423790 GB ] [ VIRT MEM : 38.893402 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 580.461875 s ] [ CPU TIME: 16062.954728 s ] <<<<< ..
* Number of selectors 163832
* Number of comb teeth 100
* pt2_n_tasks_max 17
* Number of tasks 190765
* Number of fragmented tasks 7188
* Number of threads for PT2 72
* Memory (Gb) 1.779824773371220
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -551.9918859584 0.725E-03 0.5211090599 0.0126026957 27.4723
4 -551.9924658497 0.741E-03 0.5263183603 0.0126609585 30.3923
5 -551.9927608302 0.643E-03 0.5269883703 0.0127312500 32.5574
6 -551.9928550809 0.527E-03 0.5286593953 0.0127191430 34.7004
7 -551.9928752468 0.442E-03 0.5298586143 0.0126946144 39.6433
8 -551.9931897827 0.492E-03 0.5331163994 0.0127179934 40.6993
9 -551.9932220441 0.477E-03 0.5331772897 0.0127256381 46.2966
10 -551.9931582963 0.411E-03 0.5320567137 0.0127306624 47.6773
12 -551.9931861256 0.357E-03 0.5331270597 0.0127138623 49.5373
13 -551.9930823838 0.345E-03 0.5317530992 0.0127122515 51.4913
14 -551.9930492411 0.320E-03 0.5311063251 0.0127164358 55.9573
19 -551.9930842914 0.248E-03 0.5313741121 0.0127204127 59.5332
20 -551.9930224632 0.226E-03 0.5307715670 0.0127151379 62.4808
22 -551.9929336280 0.240E-03 0.5296092750 0.0127152143 65.4353
24 -551.9929375529 0.262E-03 0.5302418453 0.0127013252 68.7094
26 -551.9929039223 0.244E-03 0.5297680686 0.0127026355 70.9123
27 -551.9929993057 0.246E-03 0.5306871290 0.0127140164 73.6413
29 -551.9930061686 0.255E-03 0.5309217692 0.0127117357 77.3750
32 -551.9929346000 0.226E-03 0.5304109130 0.0127023372 82.2033
34 -551.9927933366 0.236E-03 0.5292102211 0.0126849307 84.8694
36 -551.9928474578 0.249E-03 0.5296917051 0.0126899842 86.1373
37 -551.9928595276 0.242E-03 0.5297773178 0.0126912352 88.7213
39 -551.9928525590 0.222E-03 0.5296156694 0.0126930898 93.6943
41 -551.9928148225 0.218E-03 0.5293405537 0.0126878065 95.0143
43 -551.9929388677 0.207E-03 0.5303326437 0.0127035983 96.7186
45 -551.9929153518 0.198E-03 0.5299626907 0.0127045364 98.7273
47 -551.9927866310 0.215E-03 0.5289313591 0.0126884546 99.9543
48 -551.9927770825 0.211E-03 0.5287880135 0.0126884671 101.3613
49 -551.9927488342 0.209E-03 0.5284823275 0.0126867068 102.3843
50 -551.9927986372 0.200E-03 0.5288514016 0.0126931544 107.1023
54 -551.9928041530 0.170E-03 0.5287925548 0.0126953530 110.9253
61 -551.9927240445 0.163E-03 0.5284795526 0.0126795550 112.3606
65 -551.9927112298 0.155E-03 0.5283000387 0.0126789812 118.2696
68 -551.9927444953 0.145E-03 0.5286938208 0.0126815068 119.9539
74 -551.9928142322 0.149E-03 0.5293866282 0.0126888559 122.8627
77 -551.9927574770 0.141E-03 0.5288203752 0.0126839119 125.4696
80 -551.9927501631 0.142E-03 0.5288973571 0.0126803727 127.7029
81 -551.9927473525 0.140E-03 0.5288998784 0.0126795174 129.1138
85 -551.9927885110 0.136E-03 0.5292669282 0.0126846645 132.3480
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 14.786182 GB ] [ VIRT MEM : 39.030476 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 723.620093 s ] [ CPU TIME: 25690.034177 s ] <<<<< ..
* Number of generators 163832
.. >>>>> [ RES MEM : 14.786182 GB ] [ VIRT MEM : 39.030476 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 723.620777 s ] [ CPU TIME: 25690.034803 s ] <<<<< ..
* Number of selectors 163832
* Number of comb teeth 100
* pt2_n_tasks_max 17
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8821886224204109
Summary at N_det = 163840
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.91276015
# PT2 -0.08002836 0.00013606
# rPT2 -0.07902595 0.00013436
#
# E+PT2 -551.99278851 0.00013606
# E+rPT2 -551.99178609 0.00013436
# ============ =============================
N_det = 163840
N_states = 1
* State 1
< S^2 > = 2.790229073441354E-003
E = -551.912760147817
Variance = 0.529266928191029
PT norm = 0.112626216002318
PT2 = -8.002836318989316E-002
rPT2 = -7.902594558095363E-002
E+PT2 = -551.992788511007 +/- 1.360623854614632E-004
E+rPT2 = -551.991786093398 +/- 1.343580980605419E-004
-----
Energy components
=================
State 1
---------
Vnn = 202.700650744376
Ven = -1710.58403107838
Vee = 404.129130809236
Vecp = 0.000000000000000E+000
T = 551.841489376949
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0877 -552.04420132
-0.1001 -552.04391913
-0.1173 -552.04242408
-0.1416 -552.03861164
-0.1737 -552.03408985
-0.2099 -552.03132488
-0.2474 -552.02831497
=========== ===================
* Number of unique beta determinants 51064
* Number of unique alpha determinants 51176
.. >>>>> [ RES MEM : 14.782177 GB ] [ VIRT MEM : 38.999809 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 739.878270 s ] [ CPU TIME: 26085.573615 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 327680
* Number of threads for diagonalization 72
* Memory(Gb) 0.5858767367899418
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -551.9127601689 0.002790 0.173E-02
2 -551.9216711944 0.002365 0.124E-03
3 -551.9219543818 0.002421 0.292E-04
4 -551.9219978095 0.002425 0.367E-05
5 -551.9220079375 0.002409 0.395E-06
6 -551.9220098527 0.002409 0.894E-07
7 -551.9220103086 0.002411 0.226E-07
8 -551.9220104162 0.002412 0.448E-08
9 -551.9220104352 0.002411 0.705E-09
10 -551.9220104381 0.002411 0.108E-09
11 -551.9220104386 0.002411 0.175E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 14.942421 GB ] [ VIRT MEM : 39.204910 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 855.742832 s ] [ CPU TIME: 29492.426411 s ] <<<<< ..
.. >>>>> [ RES MEM : 14.620281 GB ] [ VIRT MEM : 38.837223 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 855.782542 s ] [ CPU TIME: 29495.278823 s ] <<<<< ..
* Energy of state 1 -551.9220104385563
* S^2 of state 1 0.2411373733795660E-02
* Saved determinants 327680
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 14.624546 GB ] [ VIRT MEM : 38.837223 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 861.441527 s ] [ CPU TIME: 29602.508862 s ] <<<<< ..
* Number of generators 327668
.. >>>>> [ RES MEM : 14.624546 GB ] [ VIRT MEM : 38.837223 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 861.442673 s ] [ CPU TIME: 29602.591568 s ] <<<<< ..
* Number of selectors 327668
* Number of comb teeth 100
* pt2_n_tasks_max 33
* PT2 Energy denominator -551.9220104385563
.. >>>>> [ RES MEM : 14.620296 GB ] [ VIRT MEM : 38.825016 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 864.221802 s ] [ CPU TIME: 29647.233904 s ] <<<<< ..
* Number of generators 327668
.. >>>>> [ RES MEM : 14.620296 GB ] [ VIRT MEM : 38.825016 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 864.222823 s ] [ CPU TIME: 29647.234865 s ] <<<<< ..
* Number of selectors 327668
* Number of comb teeth 100
* pt2_n_tasks_max 33
* Number of tasks 371576
* Number of fragmented tasks 7981
* Number of threads for PT2 72
* Memory (Gb) 3.554869869202375
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -551.9950536038 0.121E-02 0.4952080359 0.0111785293 55.5526
5 -551.9964219008 0.103E-02 0.5047476603 0.0113820379 60.1327
6 -551.9966622119 0.868E-03 0.5061806260 0.0114261498 71.7256
7 -551.9966180627 0.728E-03 0.5049103687 0.0114442252 78.3299
9 -551.9970169467 0.607E-03 0.5088563938 0.0114795211 80.0936
10 -551.9971246423 0.534E-03 0.5096520052 0.0114935664 88.3826
14 -551.9972628169 0.441E-03 0.5121374547 0.0114836486 99.4339
17 -551.9974458245 0.378E-03 0.5132063397 0.0115147563 102.5606
18 -551.9974455307 0.356E-03 0.5130360044 0.0115174929 106.3766
20 -551.9973640144 0.337E-03 0.5121437462 0.0115122524 115.2237
22 -551.9972603880 0.336E-03 0.5111989642 0.0115021020 120.0454
24 -551.9972342081 0.313E-03 0.5106429239 0.0115049149 122.7187
27 -551.9971824535 0.311E-03 0.5104936103 0.0114935965 133.0286
28 -551.9970955772 0.313E-03 0.5096065039 0.0114865335 136.1418
30 -551.9970296746 0.317E-03 0.5090224487 0.0114801664 138.4390
32 -551.9969936888 0.324E-03 0.5088275753 0.0114738777 146.2945
35 -551.9968306129 0.309E-03 0.5076985346 0.0114492402 149.9643
36 -551.9968622410 0.302E-03 0.5079392582 0.0114536371 153.9828
37 -551.9968330738 0.295E-03 0.5075976321 0.0114518818 159.9135
39 -551.9968313285 0.280E-03 0.5072405501 0.0114580515 162.1376
41 -551.9968428185 0.277E-03 0.5073964169 0.0114592019 166.8156
43 -551.9968009770 0.273E-03 0.5070162155 0.0114554551 175.7226
48 -551.9966084476 0.261E-03 0.5053657581 0.0114326916 180.9446
51 -551.9967408761 0.232E-03 0.5063092762 0.0114517131 183.4276
52 -551.9966965119 0.224E-03 0.5059238836 0.0114462821 184.5586
53 -551.9966640263 0.222E-03 0.5056882429 0.0114410945 187.7641
54 -551.9966442478 0.219E-03 0.5055244762 0.0114381878 195.4910
58 -551.9966820756 0.206E-03 0.5059222411 0.0114408439 196.5970
60 -551.9966457250 0.203E-03 0.5054876493 0.0114388780 201.2250
65 -551.9967157378 0.190E-03 0.5060852507 0.0114484981 205.5736
69 -551.9967420327 0.185E-03 0.5063380478 0.0114511606 212.0110
73 -551.9967503835 0.184E-03 0.5063162738 0.0114539840 214.0592
75 -551.9968119962 0.186E-03 0.5068699873 0.0114609575 215.6146
76 -551.9968416461 0.185E-03 0.5071111792 0.0114643264 219.1022
80 -551.9968012986 0.173E-03 0.5068092965 0.0114583349 223.8997
81 -551.9968207538 0.172E-03 0.5069852879 0.0114606787 226.5776
84 -551.9968345230 0.166E-03 0.5070914650 0.0114620834 228.1816
86 -551.9968730363 0.157E-03 0.5073256318 0.0114684104 235.6206
92 -551.9968337847 0.145E-03 0.5069172105 0.0114653747 239.4953
93 -551.9968306280 0.144E-03 0.5068871053 0.0114648492 240.6316
101 -551.9969233469 0.142E-03 0.5077863158 0.0114744114 242.9356
103 -551.9968936812 0.140E-03 0.5075198896 0.0114710332 246.2597
104 -551.9968899278 0.139E-03 0.5074733591 0.0114707565 251.3718
105 -551.9968795606 0.138E-03 0.5073665748 0.0114698819 254.1251
111 -551.9968564882 0.132E-03 0.5071108706 0.0114680961 257.6434
113 -551.9968859568 0.132E-03 0.5073493241 0.0114716651 258.7191
114 -551.9968654098 0.133E-03 0.5071896878 0.0114687818 261.7737
119 -551.9968403484 0.131E-03 0.5069742431 0.0114659453 263.2535
120 -551.9968581960 0.131E-03 0.5071063864 0.0114684373 267.1613
122 -551.9968249587 0.132E-03 0.5068140512 0.0114645034 271.0394
124 -551.9968140578 0.130E-03 0.5067329343 0.0114629663 275.0590
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 15.187485 GB ] [ VIRT MEM : 39.078930 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1148.782496 s ] [ CPU TIME: 49420.766718 s ] <<<<< ..
* Number of generators 327668
.. >>>>> [ RES MEM : 15.187485 GB ] [ VIRT MEM : 39.078930 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1148.783496 s ] [ CPU TIME: 49420.767690 s ] <<<<< ..
* Number of selectors 327668
* Number of comb teeth 100
* pt2_n_tasks_max 33
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8904298878983399
Summary at N_det = 327680
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.92201044
# PT2 -0.07480362 0.00012992
# rPT2 -0.07395587 0.00012845
#
# E+PT2 -551.99681406 0.00012992
# E+rPT2 -551.99596630 0.00012845
# ============ =============================
N_det = 327680
N_states = 1
* State 1
< S^2 > = 2.411373733795660E-003
E = -551.922010438556
Variance = 0.506732934332871
PT norm = 0.107065243277800
PT2 = -7.480361922392903E-002
rPT2 = -7.395586562721577E-002
E+PT2 = -551.996814057780 +/- 1.299236866256442E-004
E+rPT2 = -551.995966304184 +/- 1.284512542249415E-004
-----
Energy components
=================
State 1
---------
Vnn = 202.700650744376
Ven = -1710.57424235516
Vee = 404.105116122489
Vecp = 0.000000000000000E+000
T = 551.846465049739
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0790 -552.05694189
-0.0877 -552.04871645
-0.1001 -552.04619713
-0.1173 -552.04404604
-0.1416 -552.04032055
-0.1737 -552.03597149
-0.2099 -552.03313534
=========== ===================
* Number of unique beta determinants 98353
* Number of unique alpha determinants 98575
.. >>>>> [ RES MEM : 15.344265 GB ] [ VIRT MEM : 39.187016 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1173.138568 s ] [ CPU TIME: 50438.565769 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 655360
* Number of threads for diagonalization 72
* Memory(Gb) 1.160471051931381
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -551.9220104623 0.002411 0.889E-03
2 -551.9270875377 0.002435 0.668E-04
3 -551.9272557953 0.002491 0.159E-04
4 -551.9272799559 0.002494 0.217E-05
5 -551.9272857831 0.002477 0.220E-06
6 -551.9272868451 0.002474 0.457E-07
7 -551.9272870774 0.002476 0.121E-07
8 -551.9272871373 0.002476 0.292E-08
9 -551.9272871504 0.002476 0.570E-09
10 -551.9272871529 0.002476 0.976E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 15.931110 GB ] [ VIRT MEM : 39.890877 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1357.837083 s ] [ CPU TIME: 59273.827186 s ] <<<<< ..
.. >>>>> [ RES MEM : 15.315853 GB ] [ VIRT MEM : 39.156979 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1357.910978 s ] [ CPU TIME: 59279.003038 s ] <<<<< ..
* Energy of state 1 -551.9272871529105
* S^2 of state 1 0.2476115215163089E-02
* Saved determinants 655360
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 15.193512 GB ] [ VIRT MEM : 39.028061 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1367.688972 s ] [ CPU TIME: 59438.590343 s ] <<<<< ..
* Number of generators 655325
.. >>>>> [ RES MEM : 15.193512 GB ] [ VIRT MEM : 39.028061 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1367.690881 s ] [ CPU TIME: 59438.727706 s ] <<<<< ..
* Number of selectors 655325
* Number of comb teeth 100
* pt2_n_tasks_max 66
* PT2 Energy denominator -551.9272871529105
.. >>>>> [ RES MEM : 15.325184 GB ] [ VIRT MEM : 39.146255 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1370.644211 s ] [ CPU TIME: 59492.206243 s ] <<<<< ..
* Number of generators 655325
.. >>>>> [ RES MEM : 15.325184 GB ] [ VIRT MEM : 39.146255 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1370.645914 s ] [ CPU TIME: 59492.207883 s ] <<<<< ..
* Number of selectors 655325
* Number of comb teeth 100
* pt2_n_tasks_max 66
* Number of tasks 739806
* Number of fragmented tasks 8481
* Number of threads for PT2 72
* Memory (Gb) 7.104996430687606
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -551.9987279098 0.985E-03 0.4929893961 0.0107152126 103.5932
4 -551.9982796597 0.989E-03 0.4873159428 0.0107077566 117.2703
5 -551.9982616797 0.763E-03 0.4861978350 0.0107244279 133.6333
7 -551.9982834796 0.587E-03 0.4865745085 0.0107149117 157.8697
9 -551.9985675938 0.445E-03 0.4880255568 0.0107775784 161.0986
10 -551.9984040678 0.452E-03 0.4861399432 0.0107690006 171.6529
12 -551.9981919670 0.403E-03 0.4844890198 0.0107348809 185.0963
14 -551.9985201905 0.421E-03 0.4874090500 0.0107680713 189.8153
15 -551.9986247383 0.432E-03 0.4887532608 0.0107703301 197.4623
17 -551.9988064029 0.463E-03 0.4902630086 0.0107946817 206.0453
19 -551.9987382264 0.390E-03 0.4891696536 0.0107966333 215.9832
20 -551.9987151927 0.380E-03 0.4889461461 0.0107941373 226.9773
23 -551.9986976967 0.329E-03 0.4888759387 0.0107898559 231.0923
24 -551.9987709958 0.323E-03 0.4897524098 0.0107939598 238.3153
27 -551.9989006128 0.302E-03 0.4912429937 0.0107996588 253.7651
28 -551.9990673212 0.339E-03 0.4926918564 0.0108173377 268.5014
30 -551.9990239657 0.320E-03 0.4918638314 0.0108197100 286.3296
34 -551.9988775032 0.272E-03 0.4904656961 0.0108040829 289.1853
35 -551.9988907343 0.264E-03 0.4903813780 0.0108094074 294.5262
37 -551.9988936008 0.259E-03 0.4905153920 0.0108081613 310.8763
41 -551.9989271446 0.253E-03 0.4904853988 0.0108177398 317.5462
42 -551.9989601040 0.237E-03 0.4905416044 0.0108265515 326.1902
44 -551.9989864087 0.234E-03 0.4907834989 0.0108285355 344.9583
49 -551.9990290697 0.210E-03 0.4914487008 0.0108265352 347.6702
51 -551.9990044008 0.219E-03 0.4911051921 0.0108257108 354.4213
54 -551.9990031340 0.212E-03 0.4909713245 0.0108275046 365.2573
55 -551.9989620567 0.209E-03 0.4906838818 0.0108212258 366.9113
58 -551.9989142736 0.197E-03 0.4907229574 0.0108074593 380.6733
61 -551.9989557375 0.192E-03 0.4910703662 0.0108120140 382.2103
64 -551.9989831316 0.186E-03 0.4911090297 0.0108190834 385.0219
67 -551.9990062672 0.181E-03 0.4914591608 0.0108188743 391.8053
68 -551.9990114465 0.181E-03 0.4915785157 0.0108167696 393.5372
69 -551.9990258480 0.179E-03 0.4916768204 0.0108187452 401.3239
71 -551.9990894279 0.193E-03 0.4922146608 0.0108266039 406.8422
73 -551.9991229975 0.190E-03 0.4925626878 0.0108301644 411.9675
75 -551.9991843091 0.176E-03 0.4930075274 0.0108387375 420.3172
78 -551.9991583810 0.171E-03 0.4927867787 0.0108354588 422.1912
81 -551.9990802205 0.173E-03 0.4922713748 0.0108230910 433.9893
84 -551.9990964697 0.165E-03 0.4924623022 0.0108234696 442.0362
87 -551.9990840271 0.160E-03 0.4923201033 0.0108222883 449.5454
90 -551.9990907675 0.150E-03 0.4924294628 0.0108222333 451.5902
92 -551.9990406038 0.153E-03 0.4919873792 0.0108166488 453.2393
93 -551.9990251602 0.152E-03 0.4918436951 0.0108149373 461.0793
97 -551.9990300994 0.146E-03 0.4918982143 0.0108151522 474.3513
107 -551.9990299120 0.137E-03 0.4918052759 0.0108170304 478.8780
108 -551.9990081409 0.137E-03 0.4916344406 0.0108140129 481.4713
109 -551.9990019848 0.136E-03 0.4915768020 0.0108134682 489.8372
112 -551.9990042710 0.131E-03 0.4915688798 0.0108146430 491.4762
115 -551.9990394127 0.131E-03 0.4918403332 0.0108195299 503.8022
118 -551.9990394061 0.126E-03 0.4918177575 0.0108205825 508.1226
120 -551.9990480817 0.124E-03 0.4918955179 0.0108215280 526.9408
128 -551.9990768657 0.127E-03 0.4921493887 0.0108247857 532.2361
131 -551.9990736261 0.125E-03 0.4921620039 0.0108237948 538.1698
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 15.470005 GB ] [ VIRT MEM : 39.075939 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1922.765935 s ] [ CPU TIME: 98154.029682 s ] <<<<< ..
* Number of generators 655325
.. >>>>> [ RES MEM : 15.470005 GB ] [ VIRT MEM : 39.075939 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1922.767638 s ] [ CPU TIME: 98154.031327 s ] <<<<< ..
* Number of selectors 655325
* Number of comb teeth 100
* pt2_n_tasks_max 66
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8951578056418438
Summary at N_det = 655360
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.92728715
# PT2 -0.07177757 0.00012252
# rPT2 -0.07100895 0.00012121
#
# E+PT2 -551.99906473 0.00012252
# E+rPT2 -551.99829611 0.00012121
# ============ =============================
N_det = 655360
N_states = 1
* State 1
< S^2 > = 2.476115215163089E-003
E = -551.927287152910
Variance = 0.491985918000776
PT norm = 0.104039725367027
PT2 = -7.177757330746261E-002
rPT2 = -7.100895361490141E-002
E+PT2 = -551.999064726218 +/- 1.225187845126544E-004
E+rPT2 = -551.998296106525 +/- 1.212068099480964E-004
-----
Energy components
=================
State 1
---------
Vnn = 202.700650744376
Ven = -1710.56182741492
Vee = 404.085554181388
Vecp = 0.000000000000000E+000
T = 551.848335336247
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0740 -552.05443515
-0.0790 -552.05607984
-0.0877 -552.05027226
-0.1001 -552.04747431
-0.1173 -552.04514005
-0.1416 -552.04152766
-0.1737 -552.03734037
=========== ===================
* Number of unique beta determinants 187332
* Number of unique alpha determinants 186288
.. >>>>> [ RES MEM : 15.487026 GB ] [ VIRT MEM : 39.116974 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1970.980931 s ] [ CPU TIME: 100805.031470 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 1310720
* Number of threads for diagonalization 72
* Memory(Gb) 2.291813630610704
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -551.9272871578 0.002476 0.417E-03
2 -551.9300057397 0.002750 0.287E-04
3 -551.9300884952 0.002818 0.652E-05
4 -551.9300982493 0.002830 0.851E-06
5 -551.9301004724 0.002825 0.824E-07
6 -551.9301008904 0.002825 0.167E-07
7 -551.9301009735 0.002826 0.417E-08
8 -551.9301009951 0.002826 0.114E-08
9 -551.9301010006 0.002826 0.251E-09
10 -551.9301010017 0.002826 0.463E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 16.394718 GB ] [ VIRT MEM : 40.262520 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2385.255257 s ] [ CPU TIME: 125615.888972 s ] <<<<< ..
.. >>>>> [ RES MEM : 15.164440 GB ] [ VIRT MEM : 38.796200 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2385.390502 s ] [ CPU TIME: 125621.026504 s ] <<<<< ..
* Energy of state 1 -551.9301010016676
* S^2 of state 1 0.2826088538945573E-02
* Saved determinants 1310720
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 14.843685 GB ] [ VIRT MEM : 38.470978 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2403.902810 s ] [ CPU TIME: 125891.797107 s ] <<<<< ..
* Number of generators 1310603
.. >>>>> [ RES MEM : 14.843685 GB ] [ VIRT MEM : 38.470978 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2403.906252 s ] [ CPU TIME: 125892.044591 s ] <<<<< ..
* Number of selectors 1310603
* Number of comb teeth 100
* pt2_n_tasks_max 132
* PT2 Energy denominator -551.9301010016676
.. >>>>> [ RES MEM : 15.048534 GB ] [ VIRT MEM : 38.647266 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2407.335002 s ] [ CPU TIME: 125965.247864 s ] <<<<< ..
* Number of generators 1310603
.. >>>>> [ RES MEM : 15.048534 GB ] [ VIRT MEM : 38.647266 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2407.338058 s ] [ CPU TIME: 125965.250856 s ] <<<<< ..
* Number of selectors 1310603
* Number of comb teeth 100
* pt2_n_tasks_max 132
* Number of tasks 1451432
* Number of fragmented tasks 8771
* Number of threads for PT2 72
* Memory (Gb) 14.20524857867509
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -551.9996917106 0.557E-03 0.4779349081 0.0104527862 231.1862
4 -552.0005833818 0.112E-02 0.4848675222 0.0105814257 238.1451
5 -552.0005116712 0.851E-03 0.4834972622 0.0105852303 270.1211
6 -552.0006509180 0.700E-03 0.4857520158 0.0105808092 295.8051
7 -552.0003010416 0.691E-03 0.4828171656 0.0105421696 317.7911
8 -552.0008634149 0.839E-03 0.4879857982 0.0106021210 364.8811
12 -551.9999639550 0.698E-03 0.4817089981 0.0104716505 387.7277
13 -551.9999649265 0.618E-03 0.4819089000 0.0104695349 390.3391
14 -551.9999149963 0.573E-03 0.4817146422 0.0104556275 417.3061
18 -552.0000184648 0.493E-03 0.4823522285 0.0104688495 425.5131
19 -552.0001123819 0.475E-03 0.4829203907 0.0104846274 447.2941
20 -552.0001688145 0.454E-03 0.4829102403 0.0105008217 481.2021
24 -552.0002368503 0.432E-03 0.4833050229 0.0105117919 502.9261
27 -552.0004841529 0.458E-03 0.4849134485 0.0105512819 535.0271
28 -552.0005793385 0.455E-03 0.4859666332 0.0105575339 573.7111
30 -552.0005998311 0.413E-03 0.4863102303 0.0105561778 582.8433
32 -552.0005660825 0.391E-03 0.4860193575 0.0105528082 587.2755
35 -552.0006800864 0.366E-03 0.4868762927 0.0105690360 606.8503
36 -552.0006952601 0.353E-03 0.4871311031 0.0105679529 638.5001
38 -552.0006123824 0.327E-03 0.4865075368 0.0105568724 653.0741
39 -552.0005713099 0.321E-03 0.4862650934 0.0105500349 654.6451
41 -552.0004808947 0.313E-03 0.4853803427 0.0105421203 661.5401
42 -552.0004629651 0.290E-03 0.4850618036 0.0105432575 674.3547
43 -552.0004694498 0.284E-03 0.4851912550 0.0105433144 683.7341
44 -552.0003778973 0.283E-03 0.4844110035 0.0105330851 694.8841
45 -552.0003894766 0.277E-03 0.4844112466 0.0105362959 695.9901
47 -552.0003846771 0.263E-03 0.4842746712 0.0105368610 720.6481
51 -552.0003662825 0.258E-03 0.4841334410 0.0105344381 776.2001
69 -552.0002369739 0.203E-03 0.4828294094 0.0105232059 802.8091
77 -552.0004285192 0.195E-03 0.4842120507 0.0105504409 829.9881
84 -552.0004348430 0.194E-03 0.4843428086 0.0105499255 831.0851
85 -552.0004028780 0.188E-03 0.4841259323 0.0105449729 845.1551
86 -552.0004010065 0.185E-03 0.4841145530 0.0105445767 866.2991
87 -552.0004016401 0.183E-03 0.4840500856 0.0105458140 870.1642
93 -552.0004023954 0.169E-03 0.4839245383 0.0105474408 888.3911
96 -552.0003724033 0.165E-03 0.4836105005 0.0105448028 905.9681
100 -552.0004729107 0.169E-03 0.4845938165 0.0105551143 924.8542
105 -552.0005032003 0.162E-03 0.4848047730 0.0105600871 937.9207
109 -552.0004722474 0.159E-03 0.4845158755 0.0105568007 947.0413
114 -552.0004481343 0.151E-03 0.4844365010 0.0105510980 976.8381
118 -552.0004510121 0.148E-03 0.4844391598 0.0105520654 986.7458
124 -552.0004998954 0.145E-03 0.4847725073 0.0105597904 1010.0671
126 -552.0004892477 0.143E-03 0.4846874074 0.0105583681 1012.4731
128 -552.0004693777 0.141E-03 0.4845329170 0.0105556762 1030.2761
134 -552.0004385465 0.138E-03 0.4843234361 0.0105511997 1041.1601
135 -552.0004265048 0.137E-03 0.4842366535 0.0105494689 1046.2043
139 -552.0004463644 0.135E-03 0.4844787104 0.0105510858 1064.8496
143 -552.0004303764 0.135E-03 0.4843741528 0.0105483597 1078.4816
144 -552.0004505101 0.136E-03 0.4845792643 0.0105502536 1086.4405
146 -552.0004357915 0.134E-03 0.4844339142 0.0105485964 1091.4335
147 -552.0004171613 0.135E-03 0.4842740207 0.0105463012 1101.7883
152 -552.0004694691 0.133E-03 0.4847492343 0.0105518882 1114.0747
154 -552.0004872506 0.132E-03 0.4848876559 0.0105542717 1123.2250
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 15.867512 GB ] [ VIRT MEM : 39.266178 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3544.157941 s ] [ CPU TIME: 206494.864068 s ] <<<<< ..
* Number of generators 1310603
.. >>>>> [ RES MEM : 15.867512 GB ] [ VIRT MEM : 39.266178 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3544.161001 s ] [ CPU TIME: 206494.867064 s ] <<<<< ..
* Number of selectors 1310603
* Number of comb teeth 100
* pt2_n_tasks_max 132
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8973831838187831
Summary at N_det = 1310720
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.93010100
# PT2 -0.07038625 0.00013173
# rPT2 -0.06965113 0.00013035
#
# E+PT2 -552.00048725 0.00013173
# E+rPT2 -551.99975213 0.00013035
# ============ =============================
N_det = 1310720
N_states = 1
* State 1
< S^2 > = 2.826088538945573E-003
E = -551.930101001668
Variance = 0.484887655877721
PT norm = 0.102733985042169
PT2 = -7.038624891670892E-002
rPT2 = -6.965113194713513E-002
E+PT2 = -552.000487250584 +/- 1.317267584274968E-004
E+rPT2 = -551.999752133615 +/- 1.303509985744381E-004
-----
Energy components
=================
State 1
---------
Vnn = 202.700650744376
Ven = -1710.55881896319
Vee = 404.076160798946
Vecp = 0.000000000000000E+000
T = 551.851906418203
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0710 -552.07444083
-0.0740 -552.05989552
-0.0790 -552.05789808
-0.0877 -552.05193358
-0.1001 -552.04872463
-0.1173 -552.04616210
-0.1416 -552.04255791
=========== ===================
* Number of unique beta determinants 355853
* Number of unique alpha determinants 355076
.. >>>>> [ RES MEM : 15.837524 GB ] [ VIRT MEM : 39.362900 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3650.617795 s ] [ CPU TIME: 213201.748383 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 2621440
* Number of threads for diagonalization 72
* Memory(Gb) 4.527932070195675
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -551.9301010048 0.002826 0.188E-03
2 -551.9314439566 0.003141 0.958E-05
3 -551.9314776418 0.003186 0.220E-05
4 -551.9314806441 0.003193 0.237E-06
5 -551.9314812349 0.003193 0.215E-07
6 -551.9314813517 0.003193 0.553E-08
7 -551.9314813788 0.003194 0.145E-08
8 -551.9314813862 0.003194 0.375E-09
9 -551.9314813881 0.003194 0.856E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 18.331554 GB ] [ VIRT MEM : 42.431709 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4545.372945 s ] [ CPU TIME: 271501.129575 s ] <<<<< ..
.. >>>>> [ RES MEM : 15.987995 GB ] [ VIRT MEM : 39.500546 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4545.632128 s ] [ CPU TIME: 271507.551276 s ] <<<<< ..
* Energy of state 1 -551.9314813880527
* S^2 of state 1 0.3193877407202057E-02
* Saved determinants 2621440
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 15.275234 GB ] [ VIRT MEM : 38.661884 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4581.262075 s ] [ CPU TIME: 271980.854513 s ] <<<<< ..
* Number of generators 2620972
.. >>>>> [ RES MEM : 15.275234 GB ] [ VIRT MEM : 38.661884 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4581.268409 s ] [ CPU TIME: 271981.309752 s ] <<<<< ..
* Number of selectors 2620972
* Number of comb teeth 100
* pt2_n_tasks_max 263
* PT2 Energy denominator -551.9314813880527
.. >>>>> [ RES MEM : 15.697460 GB ] [ VIRT MEM : 39.027454 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4585.776423 s ] [ CPU TIME: 272083.960701 s ] <<<<< ..
* Number of generators 2620972
.. >>>>> [ RES MEM : 15.697460 GB ] [ VIRT MEM : 39.027454 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4585.782437 s ] [ CPU TIME: 272083.966638 s ] <<<<< ..
* Number of selectors 2620972
* Number of comb teeth 100
* pt2_n_tasks_max 263
* Number of tasks 2861661
* Number of fragmented tasks 8850
* Number of threads for PT2 72
* Memory (Gb) 27.19996152237058
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -552.0017025680 0.158E-02 0.4857704920 0.0105170437 406.9643
4 -552.0011173147 0.129E-02 0.4809016046 0.0104349749 500.2118
5 -552.0013741764 0.984E-03 0.4802680612 0.0105204371 507.4708
6 -552.0012973850 0.797E-03 0.4806942367 0.0104810269 545.1793
7 -552.0008056292 0.842E-03 0.4771409265 0.0104053310 566.9678
8 -552.0006555115 0.630E-03 0.4756164903 0.0103884870 663.3858
9 -552.0006424316 0.549E-03 0.4757025823 0.0103837335 674.0454
10 -552.0005724071 0.522E-03 0.4756698246 0.0103632123 735.4905
12 -552.0001041523 0.565E-03 0.4717373945 0.0103039591 763.9039
13 -552.0002153394 0.531E-03 0.4727542087 0.0103153720 765.2890
14 -552.0003547664 0.511E-03 0.4741945481 0.0103265403 806.8268
15 -552.0002963135 0.479E-03 0.4738603808 0.0103150182 819.6859
18 -552.0004959104 0.361E-03 0.4758815002 0.0103350884 839.1028
19 -552.0004419796 0.381E-03 0.4754799334 0.0103269307 924.1956
22 -552.0004924660 0.328E-03 0.4753244309 0.0103462470 963.2409
24 -552.0004542543 0.291E-03 0.4752761392 0.0103344541 998.3208
25 -552.0004436983 0.279E-03 0.4751238942 0.0103336464 1004.8328
27 -552.0005691610 0.300E-03 0.4760957308 0.0103540162 1057.9667
28 -552.0005870121 0.289E-03 0.4760969724 0.0103585925 1081.8768
29 -552.0005930769 0.279E-03 0.4761742111 0.0103579878 1122.3259
31 -552.0006898463 0.308E-03 0.4769131521 0.0103733565 1134.2140
32 -552.0006866504 0.298E-03 0.4769638189 0.0103701924 1198.0560
34 -552.0008134140 0.314E-03 0.4775760437 0.0103959829 1238.3222
36 -552.0007918675 0.304E-03 0.4774631856 0.0103922059 1245.8193
37 -552.0007290946 0.292E-03 0.4767985026 0.0103867594 1260.9843
38 -552.0007052077 0.285E-03 0.4767676674 0.0103814682 1293.7106
41 -552.0007260502 0.268E-03 0.4767123321 0.0103885458 1363.9758
45 -552.0007891555 0.251E-03 0.4773001534 0.0103957221 1384.3753
46 -552.0008737858 0.251E-03 0.4780540995 0.0104060917 1408.0022
47 -552.0009538698 0.258E-03 0.4786451907 0.0104173919 1440.6818
50 -552.0009774976 0.237E-03 0.4786116543 0.0104244412 1449.4338
51 -552.0010040629 0.234E-03 0.4789076455 0.0104261387 1503.3422
54 -552.0010506774 0.223E-03 0.4794204182 0.0104297355 1533.3687
63 -552.0009768747 0.205E-03 0.4788984647 0.0104184098 1541.7715
68 -552.0009351211 0.199E-03 0.4788703697 0.0104077614 1545.3288
69 -552.0008927732 0.200E-03 0.4785149178 0.0104022900 1575.9181
70 -552.0009045495 0.198E-03 0.4785367594 0.0104051189 1588.4871
71 -552.0009227623 0.196E-03 0.4786662082 0.0104075892 1594.9688
73 -552.0010062498 0.187E-03 0.4793841405 0.0104171028 1606.2539
77 -552.0009580432 0.179E-03 0.4788890872 0.0104120050 1636.9042
78 -552.0009467619 0.176E-03 0.4788212193 0.0104102409 1645.0528
79 -552.0009332569 0.175E-03 0.4786620129 0.0104092297 1651.4009
80 -552.0009061955 0.175E-03 0.4784542332 0.0104053591 1660.5944
82 -552.0008735251 0.172E-03 0.4781653207 0.0104015752 1675.7868
83 -552.0008657249 0.170E-03 0.4781712300 0.0103996308 1677.6708
84 -552.0008441233 0.169E-03 0.4780090659 0.0103966146 1725.7165
86 -552.0008711315 0.163E-03 0.4783228363 0.0103983330 1741.0159
89 -552.0009215970 0.166E-03 0.4788334742 0.0104024438 1742.4049
90 -552.0009102890 0.163E-03 0.4787342015 0.0104007585 1764.9618
92 -552.0008773636 0.161E-03 0.4784701567 0.0103964591 1782.6841
97 -552.0009169423 0.154E-03 0.4787613007 0.0104019965 1801.1858
98 -552.0009070640 0.153E-03 0.4786776964 0.0104007073 1803.3458
100 -552.0008857162 0.151E-03 0.4785087851 0.0103977958 1813.3132
101 -552.0008911426 0.150E-03 0.4785542154 0.0103984541 1816.6097
104 -552.0009629076 0.150E-03 0.4792557954 0.0104053921 1847.6048
105 -552.0009780226 0.149E-03 0.4793936604 0.0104070249 1895.8187
111 -552.0009132814 0.145E-03 0.4787797944 0.0104002539 1911.7123
112 -552.0008939804 0.145E-03 0.4786042863 0.0103981165 1914.6321
113 -552.0009016649 0.143E-03 0.4786828346 0.0103987543 1939.5989
117 -552.0008847858 0.140E-03 0.4785733458 0.0103960015 1973.0109
123 -552.0008900690 0.138E-03 0.4787365983 0.0103948762 2031.8924
124 -552.0009081273 0.138E-03 0.4788856889 0.0103969672 2041.2057
129 -552.0008714636 0.135E-03 0.4785927018 0.0103922185 2062.8278
131 -552.0009016197 0.135E-03 0.4788464360 0.0103956552 2070.9751
135 -552.0009007653 0.135E-03 0.4788449070 0.0103955936 2072.7353
137 -552.0008998266 0.133E-03 0.4788207536 0.0103956081 2106.6156
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 16.830528 GB ] [ VIRT MEM : 39.594570 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6711.107273 s ] [ CPU TIME: 420057.248757 s ] <<<<< ..
* Number of generators 2620972
.. >>>>> [ RES MEM : 16.830528 GB ] [ VIRT MEM : 39.594570 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6711.113437 s ] [ CPU TIME: 420057.254847 s ] <<<<< ..
* Number of selectors 2620972
* Number of comb teeth 100
* pt2_n_tasks_max 263
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8988374156757669
Summary at N_det = 2621440
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.93148139
# PT2 -0.06942273 0.00013086
# rPT2 -0.06870834 0.00012951
#
# E+PT2 -552.00090411 0.00013086
# E+rPT2 -552.00018973 0.00012951
# ============ =============================
N_det = 2621440
N_states = 1
* State 1
< S^2 > = 3.193877407202057E-003
E = -551.931481388053
Variance = 0.478778905273477
PT norm = 0.101967409737350
PT2 = -6.942272564173460E-002
rPT2 = -6.870834079261737E-002
E+PT2 = -552.000904113694 +/- 1.308615811215355E-004
E+rPT2 = -552.000189728845 +/- 1.295149683226201E-004
-----
Energy components
=================
State 1
---------
Vnn = 202.700650744376
Ven = -1710.55832036077
Vee = 404.072111642326
Vecp = 0.000000000000000E+000
T = 551.854076586012
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0697 -552.03208061
-0.0710 -552.05807739
-0.0740 -552.05730305
-0.0790 -552.05708782
-0.0877 -552.05216147
-0.1001 -552.04912955
-0.1173 -552.04661743
=========== ===================
* Number of unique beta determinants 648988
* Number of unique alpha determinants 661571
.. >>>>> [ RES MEM : 16.591915 GB ] [ VIRT MEM : 40.041847 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7004.289473 s ] [ CPU TIME: 439580.536584 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 5242880
* Number of threads for diagonalization 72
* Memory(Gb) 8.907632991671562
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -551.9314813883 0.003194 0.175E-03
2 -551.9327710911 0.003550 0.842E-05
3 -551.9328003000 0.003592 0.192E-05
4 -551.9328026474 0.003598 0.134E-06
5 -551.9328030067 0.003598 0.105E-07
6 -551.9328030651 0.003598 0.284E-08
7 -551.9328030800 0.003598 0.798E-09
8 -551.9328030840 0.003598 0.179E-09
9 -551.9328030849 0.003598 0.370E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 21.853729 GB ] [ VIRT MEM : 46.479809 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9539.289462 s ] [ CPU TIME: 610819.795075 s ] <<<<< ..
.. >>>>> [ RES MEM : 17.010086 GB ] [ VIRT MEM : 40.462215 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9539.763928 s ] [ CPU TIME: 610826.905010 s ] <<<<< ..
* Energy of state 1 -551.9328030849136
* S^2 of state 1 0.3598093568288507E-02
* Saved determinants 5242880
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 16.249268 GB ] [ VIRT MEM : 38.814743 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9610.115091 s ] [ CPU TIME: 611722.387601 s ] <<<<< ..
* Number of generators 5241402
.. >>>>> [ RES MEM : 16.249268 GB ] [ VIRT MEM : 38.814743 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9610.127332 s ] [ CPU TIME: 611723.254165 s ] <<<<< ..
* Number of selectors 5241402
* Number of comb teeth 100
* pt2_n_tasks_max 525
* PT2 Energy denominator -551.9328030849136
.. >>>>> [ RES MEM : 17.032867 GB ] [ VIRT MEM : 39.482063 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9616.451208 s ] [ CPU TIME: 611912.692551 s ] <<<<< ..
* Number of generators 5241402
.. >>>>> [ RES MEM : 17.032867 GB ] [ VIRT MEM : 39.482063 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9616.463092 s ] [ CPU TIME: 611912.704346 s ] <<<<< ..
* Number of selectors 5241402
* Number of comb teeth 100
* pt2_n_tasks_max 525
* Number of tasks 5647380
* Number of fragmented tasks 8913
* Number of threads for PT2 72
* Memory (Gb) 27.47587809167802
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -552.0012301978 0.408E-03 0.4682848471 0.0103235022 853.4928
4 -552.0002827556 0.873E-03 0.4610295556 0.0101858665 949.3607
5 -552.0003161682 0.638E-03 0.4617652604 0.0101789492 1053.3689
6 -552.0001090819 0.529E-03 0.4612775825 0.0101239677 1169.7439
7 -552.0000863249 0.444E-03 0.4607324022 0.0101266293 1253.3169
8 -552.0002314689 0.361E-03 0.4623837438 0.0101360767 1417.6306
9 -552.0002193635 0.345E-03 0.4623331157 0.0101359452 1508.4982
12 -552.0003500327 0.342E-03 0.4639865724 0.0101411008 1632.8519
14 -552.0007500532 0.360E-03 0.4675935548 0.0101868144 1717.0651
15 -552.0007067171 0.338E-03 0.4676531725 0.0101739287 1736.8664
17 -552.0006281082 0.320E-03 0.4670004134 0.0101657990 1801.5373
18 -552.0007434708 0.323E-03 0.4676430102 0.0101854130 1864.9107
19 -552.0007720847 0.307E-03 0.4676891033 0.0101922651 1928.8535
20 -552.0007179030 0.328E-03 0.4666091856 0.0101997968 2008.5512
21 -552.0008327814 0.332E-03 0.4673776875 0.0102169932 2037.5749
22 -552.0007440060 0.329E-03 0.4665446843 0.0102081958 2067.2062
24 -552.0008448979 0.346E-03 0.4677399445 0.0102150889 2093.7738
26 -552.0010387039 0.363E-03 0.4694349889 0.0102379970 2109.6219
27 -552.0010585492 0.350E-03 0.4695986919 0.0102403711 2253.3708
28 -552.0010609516 0.336E-03 0.4695432666 0.0102414801 2345.6365
29 -552.0010446504 0.322E-03 0.4695534099 0.0102357677 2419.8891
30 -552.0010996610 0.316E-03 0.4700929743 0.0102418621 2502.5792
32 -552.0010558388 0.297E-03 0.4694884620 0.0102412211 2530.7438
33 -552.0011504145 0.307E-03 0.4703103710 0.0102538612 2544.0598
34 -552.0011525046 0.298E-03 0.4703889644 0.0102531174 2665.3199
38 -552.0012675671 0.279E-03 0.4715566981 0.0102632654 2721.8148
39 -552.0012976079 0.250E-03 0.4717722671 0.0102679802 2730.5608
40 -552.0013502718 0.250E-03 0.4723168342 0.0102725969 2787.3128
41 -552.0013105598 0.246E-03 0.4721768100 0.0102639075 2834.1491
42 -552.0012814362 0.234E-03 0.4719478456 0.0102597515 2906.8413
43 -552.0012568614 0.230E-03 0.4717597510 0.0102562708 2977.1847
49 -552.0014759305 0.221E-03 0.4738957286 0.0102778149 3028.9805
50 -552.0015161243 0.220E-03 0.4742119966 0.0102828905 3039.3604
51 -552.0015801659 0.211E-03 0.4747859975 0.0102892204 3135.6468
55 -552.0015692331 0.203E-03 0.4748005576 0.0102856307 3143.5033
60 -552.0015200999 0.196E-03 0.4743935693 0.0102797354 3148.6497
61 -552.0015149490 0.193E-03 0.4743431986 0.0102794057 3159.7520
62 -552.0014854126 0.192E-03 0.4740393263 0.0102767432 3197.5676
63 -552.0014908416 0.184E-03 0.4739090751 0.0102814493 3226.9630
65 -552.0014480156 0.181E-03 0.4735453797 0.0102762696 3248.6919
67 -552.0014989030 0.179E-03 0.4740228279 0.0102819444 3260.3521
68 -552.0014846933 0.177E-03 0.4738753839 0.0102804580 3298.6239
71 -552.0014334525 0.157E-03 0.4735097272 0.0102727903 3318.9224
73 -552.0013923757 0.158E-03 0.4731020490 0.0102688376 3327.9800
74 -552.0014096154 0.157E-03 0.4732622595 0.0102708134 3399.0977
76 -552.0014075959 0.155E-03 0.4732257804 0.0102709175 3412.8217
77 -552.0014225168 0.155E-03 0.4733205861 0.0102732647 3431.1517
78 -552.0013992590 0.155E-03 0.4731348244 0.0102700388 3496.3778
82 -552.0013542269 0.150E-03 0.4727441383 0.0102645636 3521.9996
84 -552.0014100822 0.153E-03 0.4731397301 0.0102723810 3532.6470
85 -552.0014431318 0.155E-03 0.4734375031 0.0102759772 3556.2189
86 -552.0014242758 0.154E-03 0.4732467498 0.0102742361 3564.0205
87 -552.0014119034 0.153E-03 0.4731210529 0.0102728573 3607.9420
90 -552.0013974943 0.147E-03 0.4730109108 0.0102707693 3640.6141
91 -552.0013935937 0.145E-03 0.4729762150 0.0102706299 3657.9301
92 -552.0013762906 0.145E-03 0.4728205400 0.0102688186 3660.5309
93 -552.0013728522 0.144E-03 0.4727788281 0.0102684412 3679.5099
94 -552.0013891047 0.143E-03 0.4729537419 0.0102697948 3696.6800
95 -552.0013887539 0.142E-03 0.4729948262 0.0102691113 3699.1019
96 -552.0013932771 0.140E-03 0.4730064893 0.0102702953 3717.6651
98 -552.0014359151 0.142E-03 0.4733780454 0.0102755896 3732.9098
100 -552.0014185943 0.141E-03 0.4732050553 0.0102739835 3771.5143
103 -552.0014221377 0.140E-03 0.4732160417 0.0102752699 3783.7975
104 -552.0014037041 0.140E-03 0.4730590732 0.0102728670 3840.3817
107 -552.0014043308 0.140E-03 0.4731365183 0.0102721242 3875.1536
112 -552.0013519382 0.136E-03 0.4725670713 0.0102684099 3903.8349
113 -552.0013884339 0.140E-03 0.4729195297 0.0102720677 3946.2639
117 -552.0013928120 0.138E-03 0.4728631591 0.0102746912 3975.3017
118 -552.0013932525 0.137E-03 0.4728941830 0.0102746764 3983.8081
120 -552.0014124305 0.136E-03 0.4730308583 0.0102775787 4002.3458
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 18.742138 GB ] [ VIRT MEM : 40.861065 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13645.789026 s ] [ CPU TIME: 891295.805054 s ] <<<<< ..
* Number of generators 5241402
.. >>>>> [ RES MEM : 18.742138 GB ] [ VIRT MEM : 40.861065 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13645.800644 s ] [ CPU TIME: 891295.816585 s ] <<<<< ..
* Number of selectors 5241402
* Number of comb teeth 100
* pt2_n_tasks_max 525
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.9000876316012534
Summary at N_det = 5242880
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.93280308
# PT2 -0.06860964 0.00013474
# rPT2 -0.06791167 0.00013337
#
# E+PT2 -552.00141272 0.00013474
# E+rPT2 -552.00071475 0.00013337
# ============ =============================
N_det = 5242880
N_states = 1
* State 1
< S^2 > = 3.598093568288507E-003
E = -551.932803084914
Variance = 0.473031212975269
PT norm = 0.101378567753180
PT2 = -6.860963615106094E-002
rPT2 = -6.791166625917364E-002
E+PT2 = -552.001412721065 +/- 1.347398933924445E-004
E+rPT2 = -552.000714751173 +/- 1.333691764771562E-004
-----
Energy components
=================
State 1
---------
Vnn = 202.700650744376
Ven = -1710.55932940772
Vee = 404.069224893890
Vecp = 0.000000000000000E+000
T = 551.856650684539
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0687 -552.04546972
-0.0697 -552.03808309
-0.0710 -552.05293613
-0.0740 -552.05537223
-0.0790 -552.05625967
-0.0877 -552.05216275
-0.1001 -552.04933529
=========== ===================
* Number of unique beta determinants 1159896
* Number of unique alpha determinants 1178217
.. >>>>> [ RES MEM : 18.852211 GB ] [ VIRT MEM : 42.193676 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14659.349522 s ] [ CPU TIME: 960303.417022 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 10485760
* Number of threads for diagonalization 72
* Memory(Gb) 17.38701046258211
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -551.9328030857 0.003598 0.186E-03
2 -551.9341861288 0.004042 0.948E-05
3 -551.9342186750 0.004094 0.224E-05
4 -551.9342213111 0.004103 0.129E-06
5 -551.9342216765 0.004103 0.887E-08
6 -551.9342217228 0.004103 0.201E-08
7 -551.9342217324 0.004103 0.501E-09
8 -551.9342217348 0.004103 0.108E-09
9 -551.9342217353 0.004103 0.230E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 29.398193 GB ] [ VIRT MEM : 55.091682 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23699.707965 s ] [ CPU TIME: 1578385.314570 s ] <<<<< ..
.. >>>>> [ RES MEM : 19.710793 GB ] [ VIRT MEM : 43.058464 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23700.636272 s ] [ CPU TIME: 1578392.392039 s ] <<<<< ..
* Energy of state 1 -551.9342217352807
* S^2 of state 1 0.4103354132227882E-02
* Saved determinants 10485760
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 18.310577 GB ] [ VIRT MEM : 39.772404 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23839.762342 s ] [ CPU TIME: 1580125.352830 s ] <<<<< ..
* Number of generators 10481496
.. >>>>> [ RES MEM : 18.310577 GB ] [ VIRT MEM : 39.772404 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23839.786266 s ] [ CPU TIME: 1580126.976198 s ] <<<<< ..
* Number of selectors 10481496
* Number of comb teeth 100
* pt2_n_tasks_max 950
* PT2 Energy denominator -551.9342217352807
.. >>>>> [ RES MEM : 19.876408 GB ] [ VIRT MEM : 41.103786 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23849.569982 s ] [ CPU TIME: 1580470.641147 s ] <<<<< ..
* Number of generators 10481496
.. >>>>> [ RES MEM : 19.876408 GB ] [ VIRT MEM : 41.103786 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23849.592937 s ] [ CPU TIME: 1580470.663986 s ] <<<<< ..
* Number of selectors 10481496
* Number of comb teeth 100
* pt2_n_tasks_max 950
* Number of tasks 11140189
* Number of fragmented tasks 8977
* Number of threads for PT2 72
* Memory (Gb) 28.02404965430498
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -552.0018718446 0.907E-03 0.4670348242 0.0101277942 1761.2076
4 -552.0023087229 0.904E-03 0.4718626060 0.0101536693 2087.7504
5 -552.0018472020 0.759E-03 0.4673214071 0.0101092242 2301.8244
6 -552.0017365152 0.625E-03 0.4654969426 0.0101107074 2637.6794
7 -552.0017100826 0.524E-03 0.4659998785 0.0100943350 2853.0885
8 -552.0019090977 0.491E-03 0.4664503194 0.0101484317 3162.9754
9 -552.0017135424 0.457E-03 0.4644753357 0.0101304578 3461.1024
10 -552.0015109695 0.458E-03 0.4624248194 0.0101107553 3495.5937
11 -552.0016211565 0.451E-03 0.4639956971 0.0101112138 3505.5633
12 -552.0018512098 0.433E-03 0.4662385892 0.0101307079 3667.4834
14 -552.0019478477 0.475E-03 0.4665337326 0.0101543715 3934.7943
15 -552.0019056464 0.444E-03 0.4661833305 0.0101487542 4090.2594
19 -552.0018160444 0.368E-03 0.4651492843 0.0101474995 4383.5174
20 -552.0020710900 0.434E-03 0.4674067398 0.0101761533 4552.3495
21 -552.0020195713 0.416E-03 0.4669842013 0.0101687548 4661.5651
23 -552.0019744670 0.390E-03 0.4664186488 0.0101691295 4784.7044
24 -552.0018451761 0.395E-03 0.4653774887 0.0101530126 4829.5094
25 -552.0018723884 0.368E-03 0.4656630741 0.0101549885 4868.3124
26 -552.0018567489 0.354E-03 0.4653535907 0.0101565002 4910.4464
27 -552.0018116587 0.344E-03 0.4650805791 0.0101484559 5106.5043
28 -552.0018830088 0.335E-03 0.4654672922 0.0101597712 5269.4114
29 -552.0018878080 0.322E-03 0.4655293806 0.0101614782 5396.7617
30 -552.0020971564 0.365E-03 0.4675852209 0.0101815809 5576.2954
31 -552.0020516478 0.356E-03 0.4669807891 0.0101806020 5596.6335
32 -552.0019548624 0.358E-03 0.4662224729 0.0101672774 5746.7668
34 -552.0021056276 0.351E-03 0.4675436615 0.0101854108 5935.4414
37 -552.0021817170 0.327E-03 0.4685023843 0.0101865185 6057.4453
39 -552.0021403371 0.299E-03 0.4679902735 0.0101842500 6144.1284
40 -552.0022527236 0.287E-03 0.4691880401 0.0101935961 6186.0884
41 -552.0022453069 0.280E-03 0.4692105098 0.0101908703 6205.4574
42 -552.0021570362 0.275E-03 0.4684460901 0.0101801626 6364.3616
43 -552.0021374513 0.269E-03 0.4682481986 0.0101781360 6412.1620
44 -552.0022039618 0.267E-03 0.4689213143 0.0101842668 6525.6312
47 -552.0021564260 0.258E-03 0.4685424685 0.0101777149 6579.4114
48 -552.0021172412 0.251E-03 0.4682323149 0.0101724373 6709.5046
50 -552.0021626790 0.246E-03 0.4686565757 0.0101780464 6803.1744
52 -552.0021524686 0.240E-03 0.4687410926 0.0101742072 6880.6296
53 -552.0021393840 0.236E-03 0.4686148489 0.0101732828 6965.5244
54 -552.0021414402 0.232E-03 0.4686757059 0.0101720824 7016.4324
60 -552.0020395379 0.223E-03 0.4680243317 0.0101542436 7027.6264
61 -552.0020586262 0.220E-03 0.4682551206 0.0101556797 7084.5036
62 -552.0020750197 0.217E-03 0.4683562855 0.0101580758 7098.3576
64 -552.0020252817 0.209E-03 0.4679920727 0.0101510702 7120.3234
68 -552.0020816889 0.203E-03 0.4685920060 0.0101558843 7142.7264
69 -552.0020227135 0.202E-03 0.4681388166 0.0101482632 7208.9344
70 -552.0020245655 0.199E-03 0.4680905298 0.0101495826 7259.8104
73 -552.0020540154 0.194E-03 0.4682541750 0.0101544260 7326.1366
75 -552.0020971539 0.184E-03 0.4686180374 0.0101597136 7351.2267
76 -552.0020815060 0.183E-03 0.4684812378 0.0101580775 7358.0140
77 -552.0020900758 0.180E-03 0.4686197731 0.0101581324 7443.4114
78 -552.0020101915 0.178E-03 0.4679423295 0.0101484786 7479.2965
80 -552.0020188425 0.182E-03 0.4680204118 0.0101495729 7522.6964
81 -552.0020366471 0.181E-03 0.4681824070 0.0101515419 7534.3856
82 -552.0020071405 0.181E-03 0.4678878243 0.0101489592 7560.5014
84 -552.0020900832 0.186E-03 0.4686175237 0.0101583363 7600.7668
85 -552.0020988718 0.184E-03 0.4686833566 0.0101594711 7636.1307
86 -552.0020904199 0.182E-03 0.4686009195 0.0101585058 7678.3325
87 -552.0020973481 0.180E-03 0.4686484318 0.0101594906 7726.8434
89 -552.0020993532 0.176E-03 0.4686132331 0.0101603199 7736.8356
90 -552.0021131479 0.175E-03 0.4687112088 0.0101624173 7742.1424
91 -552.0021371805 0.175E-03 0.4689638460 0.0101644608 7774.9042
92 -552.0021876367 0.173E-03 0.4693903104 0.0101703234 7845.7024
93 -552.0021695468 0.172E-03 0.4692409679 0.0101678110 7876.6553
96 -552.0021756478 0.168E-03 0.4692922682 0.0101686699 7881.0064
97 -552.0021454448 0.169E-03 0.4690388739 0.0101649448 7924.8934
98 -552.0021391784 0.168E-03 0.4690039387 0.0101640937 7960.7004
100 -552.0021681098 0.163E-03 0.4692330588 0.0101672309 7972.4135
101 -552.0021934299 0.163E-03 0.4695255634 0.0101691510 7995.8354
103 -552.0021818991 0.161E-03 0.4694477457 0.0101672624 8028.9624
104 -552.0021693170 0.160E-03 0.4693410635 0.0101656908 8106.1523
105 -552.0021675942 0.158E-03 0.4692960904 0.0101658885 8122.8834
109 -552.0021967862 0.158E-03 0.4695532864 0.0101696501 8162.8933
110 -552.0021894571 0.156E-03 0.4695056767 0.0101683935 8173.8717
111 -552.0021898905 0.155E-03 0.4695428453 0.0101680067 8233.1743
113 -552.0021805657 0.153E-03 0.4694467741 0.0101671943 8281.5207
114 -552.0021962485 0.152E-03 0.4696216969 0.0101683448 8291.7234
115 -552.0022046958 0.151E-03 0.4696852658 0.0101692330 8326.5234
118 -552.0022163126 0.150E-03 0.4698620968 0.0101688809 8373.6874
120 -552.0022461822 0.149E-03 0.4701463649 0.0101719153 8457.7001
123 -552.0022374121 0.147E-03 0.4700741109 0.0101710237 8520.9624
125 -552.0022771822 0.147E-03 0.4704323829 0.0101756138 8527.3044
126 -552.0022592366 0.147E-03 0.4702600886 0.0101738102 8559.8776
127 -552.0022708919 0.147E-03 0.4702529042 0.0101770815 8569.1228
128 -552.0022580175 0.146E-03 0.4701477584 0.0101753859 8622.9005
129 -552.0022580371 0.145E-03 0.4701381975 0.0101757288 8655.3594
131 -552.0022465706 0.143E-03 0.4700659684 0.0101736543 8687.2370
132 -552.0022332238 0.143E-03 0.4699261637 0.0101723731 8702.5769
134 -552.0022875236 0.142E-03 0.4704103041 0.0101786177 8713.0374
135 -552.0022772319 0.142E-03 0.4703143165 0.0101773862 8719.9394
136 -552.0022630716 0.141E-03 0.4701881896 0.0101757169 8743.3064
137 -552.0022446860 0.141E-03 0.4700142613 0.0101737885 8800.8195
138 -552.0022527372 0.141E-03 0.4700999558 0.0101745439 8860.2573
143 -552.0022580407 0.138E-03 0.4701019928 0.0101760976 8964.6364
147 -552.0022522012 0.136E-03 0.4700001929 0.0101761313 8985.5913
148 -552.0022717722 0.136E-03 0.4701539157 0.0101786338 9017.1278
149 -552.0023032591 0.133E-03 0.4704309142 0.0101822063 9037.7423
151 -552.0022996441 0.131E-03 0.4703831038 0.0101819749 9066.4495
152 -552.0023036828 0.130E-03 0.4704066350 0.0101826858 9115.5560
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 21.665516 GB ] [ VIRT MEM : 42.612705 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33010.825380 s ] [ CPU TIME: 2233170.804178 s ] <<<<< ..
* Number of generators 10481496
.. >>>>> [ RES MEM : 21.665516 GB ] [ VIRT MEM : 42.612705 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33010.848878 s ] [ CPU TIME: 2233170.827559 s ] <<<<< ..
* Number of selectors 10481496
* Number of comb teeth 100
* pt2_n_tasks_max 950
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.9009782598567095
Summary at N_det = 10485760
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.93422174
# PT2 -0.06808195 0.00013040
# rPT2 -0.06739568 0.00012909
#
# E+PT2 -552.00230368 0.00013040
# E+rPT2 -552.00161741 0.00012909
# ============ =============================
N_det = 10485760
N_states = 1
* State 1
< S^2 > = 4.103354132227882E-003
E = -551.934221735281
Variance = 0.470406635036129
PT norm = 0.100909295153651
PT2 = -6.808194751792734E-002
rPT2 = -6.739567849625971E-002
E+PT2 = -552.002303682799 +/- 1.304007427535029E-004
E+rPT2 = -552.001617413777 +/- 1.290862975383361E-004
-----
Energy components
=================
State 1
---------
Vnn = 202.700650744376
Ven = -1710.55931092998
Vee = 404.065465777300
Vecp = 0.000000000000000E+000
T = 551.858972673027
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0679 -552.11951858
-0.0687 -552.07232092
-0.0697 -552.05384011
-0.0710 -552.05817331
-0.0740 -552.05738072
-0.0790 -552.05711089
-0.0877 -552.05285475
=========== ===================
* Number of unique beta determinants 1986845
* Number of unique alpha determinants 1964270
.. >>>>> [ RES MEM : 23.196423 GB ] [ VIRT MEM : 45.917828 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36928.976561 s ] [ CPU TIME: 2499990.957831 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 20971387
* Number of threads for diagonalization 72
* Memory(Gb) 33.68189669400454
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -551.9342217029 0.004103 0.264E-03
2 -551.9361855908 0.004728 0.166E-04
3 -551.9362355228 0.004803 0.390E-05
4 -551.9362402447 0.004819 0.212E-06
5 -551.9362409002 0.004820 0.188E-07
6 -551.9362410015 0.004820 0.474E-08
7 -551.9362410260 0.004820 0.123E-08
8 -551.9362410323 0.004820 0.274E-09
9 -551.9362410337 0.004820 0.630E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 42.576759 GB ] [ VIRT MEM : 69.980343 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 71670.876820 s ] [ CPU TIME: 4869087.777941 s ] <<<<< ..
.. >>>>> [ RES MEM : 23.045712 GB ] [ VIRT MEM : 45.761574 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 71672.792179 s ] [ CPU TIME: 4869095.375987 s ] <<<<< ..
* Energy of state 1 -551.9362410337145
* S^2 of state 1 0.4819904392607919E-02
* Saved determinants 20971387
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 22.092258 GB ] [ VIRT MEM : 41.709095 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 71947.651177 s ] [ CPU TIME: 4872451.769432 s ] <<<<< ..
* Number of generators 20962122
.. >>>>> [ RES MEM : 22.092258 GB ] [ VIRT MEM : 41.709095 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 71947.698269 s ] [ CPU TIME: 4872455.152222 s ] <<<<< ..
* Number of selectors 20962122
* Number of comb teeth 100
* pt2_n_tasks_max 950
* PT2 Energy denominator -551.9362410337145
.. >>>>> [ RES MEM : 25.297752 GB ] [ VIRT MEM : 44.446243 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 71966.846115 s ] [ CPU TIME: 4873253.416221 s ] <<<<< ..
* Number of generators 20962122
.. >>>>> [ RES MEM : 25.297752 GB ] [ VIRT MEM : 44.446243 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 71966.892788 s ] [ CPU TIME: 4873253.462725 s ] <<<<< ..
* Number of selectors 20962122
* Number of comb teeth 100
* pt2_n_tasks_max 950
* Number of tasks 21627606
* Number of fragmented tasks 9116
* Number of threads for PT2 72
* Memory (Gb) 29.08913507662714
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -552.0038566307 0.275E-02 0.4696855556 0.0100853002 2960.5605
4 -552.0036475536 0.199E-02 0.4698896392 0.0100187100 3717.3103
5 -552.0036913553 0.142E-02 0.4704087883 0.0100184295 3950.5076
6 -552.0034722807 0.117E-02 0.4674044651 0.0100118013 4564.1565
7 -552.0032741006 0.999E-03 0.4654315606 0.0099935655 4918.8540
8 -552.0035028509 0.834E-03 0.4675927946 0.0100193079 5381.1683
9 -552.0037673050 0.860E-03 0.4695985278 0.0100550441 5854.1526
10 -552.0037174365 0.768E-03 0.4687315164 0.0100553018 6063.5705
12 -552.0036312909 0.669E-03 0.4688479543 0.0100295361 6408.0960
14 -552.0035045175 0.582E-03 0.4670760905 0.0100291904 6644.7815
15 -552.0032868130 0.597E-03 0.4655163993 0.0099954068 7050.3725
17 -552.0033031449 0.548E-03 0.4651751975 0.0100050867 7080.7990
18 -552.0032899884 0.506E-03 0.4646595452 0.0100112370 7181.6664
19 -552.0032047423 0.486E-03 0.4637817515 0.0100044804 7565.7841
20 -552.0032025568 0.467E-03 0.4634433427 0.0100116064 7889.7404
21 -552.0032370701 0.445E-03 0.4634131793 0.0100204536 7917.7155
23 -552.0032123489 0.409E-03 0.4628214340 0.0100272657 8016.1510
24 -552.0030690659 0.417E-03 0.4617590763 0.0100058243 8322.0329
26 -552.0029885326 0.409E-03 0.4608666675 0.0099996635 8493.8595
27 -552.0029897511 0.393E-03 0.4607588860 0.0100010745 8890.0875
28 -552.0029440228 0.374E-03 0.4604899486 0.0099923721 9147.5595
29 -552.0029271201 0.385E-03 0.4603748581 0.0099890331 9424.6825
30 -552.0029651453 0.374E-03 0.4608779519 0.0099899402 9632.3699
32 -552.0028440315 0.368E-03 0.4601225843 0.0099699864 9908.4357
34 -552.0028352839 0.334E-03 0.4599960562 0.0099689904 10251.1514
36 -552.0028603633 0.320E-03 0.4603218201 0.0099689794 10327.0175
37 -552.0028456205 0.311E-03 0.4603758612 0.0099637183 10491.7415
39 -552.0028221533 0.281E-03 0.4600718007 0.0099622041 10544.0186
40 -552.0028321551 0.257E-03 0.4601936589 0.0099618162 10730.7177
41 -552.0028651045 0.252E-03 0.4606201857 0.0099622502 10821.7879
42 -552.0028045498 0.266E-03 0.4601068566 0.0099548776 11089.8105
43 -552.0028223922 0.260E-03 0.4601650264 0.0099584551 11233.5645
45 -552.0029340273 0.252E-03 0.4613184806 0.0099655944 11362.8015
47 -552.0028890645 0.243E-03 0.4612011806 0.0099551503 11499.0765
48 -552.0028708302 0.238E-03 0.4610311142 0.0099531720 11647.1306
49 -552.0028469579 0.235E-03 0.4607729442 0.0099510757 11700.6964
51 -552.0029013123 0.225E-03 0.4612229395 0.0099576764 11886.5524
53 -552.0029475090 0.212E-03 0.4615308569 0.0099649052 11953.6136
55 -552.0029539861 0.205E-03 0.4616172755 0.0099658313 11959.2115
56 -552.0028830602 0.196E-03 0.4611252524 0.0099555926 12155.7565
61 -552.0028207644 0.194E-03 0.4605721264 0.0099482188 12211.2435
62 -552.0028486369 0.193E-03 0.4607282749 0.0099533430 12389.7855
67 -552.0028093412 0.184E-03 0.4604330113 0.0099475525 12417.7297
68 -552.0027753682 0.185E-03 0.4601351272 0.0099434129 12452.6415
69 -552.0027397782 0.186E-03 0.4598717215 0.0099381866 12527.4445
70 -552.0027434957 0.183E-03 0.4599035719 0.0099384714 12561.6865
71 -552.0027787086 0.184E-03 0.4602718079 0.0099417550 12613.9396
72 -552.0027510922 0.183E-03 0.4599428209 0.0099402501 12625.0175
73 -552.0027795257 0.183E-03 0.4602425169 0.0099428914 12795.6575
76 -552.0027689320 0.179E-03 0.4601413686 0.0099417182 12981.6875
80 -552.0027419955 0.175E-03 0.4597430218 0.0099414664 13152.8178
84 -552.0027053418 0.168E-03 0.4592478863 0.0099398796 13202.3755
85 -552.0026935203 0.170E-03 0.4589683495 0.0099421240 13232.6785
86 -552.0027027176 0.168E-03 0.4590105598 0.0099437056 13389.4246
87 -552.0027430853 0.171E-03 0.4593888188 0.0099479925 13411.0877
89 -552.0027455265 0.169E-03 0.4594118228 0.0099481583 13460.6765
91 -552.0027305638 0.160E-03 0.4593334961 0.0099458059 13570.9077
92 -552.0027435574 0.159E-03 0.4594585219 0.0099470115 13595.5404
93 -552.0027417652 0.157E-03 0.4594697831 0.0099462119 13642.6246
94 -552.0027400999 0.155E-03 0.4594694858 0.0099457197 13746.4055
97 -552.0027328932 0.154E-03 0.4594411627 0.0099438349 13779.9875
98 -552.0027170400 0.153E-03 0.4593003250 0.0099420817 13835.0385
100 -552.0027221055 0.150E-03 0.4593735284 0.0099418882 13878.4313
101 -552.0027125538 0.149E-03 0.4592765581 0.0099410898 13886.5575
103 -552.0027385808 0.148E-03 0.4595385434 0.0099434016 13985.0845
104 -552.0027396107 0.147E-03 0.4595358162 0.0099437234 14055.4375
105 -552.0027267411 0.145E-03 0.4593897260 0.0099427792 14135.5016
107 -552.0027572799 0.144E-03 0.4597504898 0.0099448656 14143.8996
109 -552.0027690323 0.142E-03 0.4598623131 0.0099461001 14167.7825
110 -552.0027644402 0.138E-03 0.4598570491 0.0099448793 14203.1005
111 -552.0027628727 0.137E-03 0.4598726474 0.0099445053 14313.8835
113 -552.0027688371 0.136E-03 0.4599356706 0.0099452249 14444.7177
115 -552.0027698342 0.134E-03 0.4599428074 0.0099452782 14477.9835
118 -552.0027827638 0.135E-03 0.4599527151 0.0099493975 14534.4865
120 -552.0028096515 0.134E-03 0.4601907442 0.0099524782 14575.3595
121 -552.0028175043 0.133E-03 0.4602428894 0.0099537267 14584.8519
122 -552.0028336445 0.133E-03 0.4603655881 0.0099559192 14640.6865
123 -552.0028952359 0.145E-03 0.4609722850 0.0099621117 14654.2954
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 26.534786 GB ] [ VIRT MEM : 45.490547 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 86704.392726 s ] [ CPU TIME: 5921039.950715 s ] <<<<< ..
* Number of generators 20962122
.. >>>>> [ RES MEM : 26.534786 GB ] [ VIRT MEM : 45.490547 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 86704.439249 s ] [ CPU TIME: 5921039.996338 s ] <<<<< ..
* Number of selectors 20962122
* Number of comb teeth 100
* pt2_n_tasks_max 950
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.9031219711092874
Summary at N_det = 20971387
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.93624103
# PT2 -0.06665420 0.00014545
# rPT2 -0.06599674 0.00014401
#
# E+PT2 -552.00289524 0.00014545
# E+rPT2 -552.00223777 0.00014401
# ============ =============================
N_det = 20971387
N_states = 1
* State 1
< S^2 > = 4.819904392607919E-003
E = -551.936241033715
Variance = 0.460972285031996
PT norm = 9.981037863092829E-002
PT2 = -6.665420217386425E-002
rPT2 = -6.599673532587087E-002
E+PT2 = -552.002895235888 +/- 1.454479673648588E-004
E+rPT2 = -552.002237769040 +/- 1.440132908773812E-004
-----
Energy components
=================
State 1
---------
Vnn = 202.700650744376
Ven = -1710.55985147699
Vee = 404.060618814349
Vecp = 0.000000000000000E+000
T = 551.862340884546
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0674 -552.03150373
-0.0679 -552.04993998
-0.0687 -552.05352757
-0.0697 -552.05007223
-0.0710 -552.05431301
-0.0740 -552.05560249
-0.0790 -552.05629996
=========== ===================
* Number of unique beta determinants 3250450
* Number of unique alpha determinants 3237219
.. >>>>> [ RES MEM : 31.567657 GB ] [ VIRT MEM : 52.654877 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 102664.983405 s ] [ CPU TIME: 6997752.139980 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 41929469
* Number of threads for diagonalization 72
* Memory(Gb) 65.20946046337485
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -551.9362361705 0.004821 0.421E-03
2 -551.9393624488 0.005746 0.362E-04
3 -551.9394521653 0.005880 0.794E-05
4 -551.9394622019 0.005917 0.367E-06
5 -551.9394634973 0.005923 0.385E-07
6 -551.9394636908 0.005924 0.955E-08
7 -551.9394637367 0.005924 0.239E-08
8 -551.9394637485 0.005924 0.583E-09
9 -551.9394637512 0.005924 0.126E-09
10 -551.9394637518 0.005924 0.276E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 72.170280 GB ] [ VIRT MEM : 100.734283 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 261197.119164 s ] [ CPU TIME: ************** s ] <<<<< ..
.. >>>>> [ RES MEM : 31.246250 GB ] [ VIRT MEM : 52.311413 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 261201.025053 s ] [ CPU TIME: ************** s ] <<<<< ..
* Energy of state 1 -551.9394637517746
* S^2 of state 1 0.5924246228706724E-02
* Saved determinants 41929469
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 29.183804 GB ] [ VIRT MEM : 45.462017 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 261746.929772 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41908046
.. >>>>> [ RES MEM : 29.183804 GB ] [ VIRT MEM : 45.462017 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 261747.021119 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41908046
* Number of comb teeth 100
* pt2_n_tasks_max 950
* PT2 Energy denominator -551.9394637517746
.. >>>>> [ RES MEM : 35.588593 GB ] [ VIRT MEM : 50.932072 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 261780.761448 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41908046
.. >>>>> [ RES MEM : 35.588593 GB ] [ VIRT MEM : 50.932072 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 261780.848064 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41908046
* Number of comb teeth 100
* pt2_n_tasks_max 950
* Number of tasks 42578953
* Number of fragmented tasks 9303
* Number of threads for PT2 72
* Memory (Gb) 31.21790940470994
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -552.0047217387 0.192E-02 0.4541130619 0.0097103479 4923.2062
4 -552.0043539791 0.144E-02 0.4483181406 0.0097220764 5850.8061
5 -552.0043850672 0.103E-02 0.4484577171 0.0097213739 6725.7369
6 -552.0044096826 0.834E-03 0.4498489428 0.0097013669 7657.3953
7 -552.0048576220 0.841E-03 0.4532633074 0.0097673048 8325.8439
8 -552.0045209098 0.760E-03 0.4513352820 0.0097016616 9192.9350
9 -552.0044892301 0.665E-03 0.4507020777 0.0096993268 9967.7427
10 -552.0048764728 0.714E-03 0.4546238694 0.0097347881 10313.1488
11 -552.0048077173 0.619E-03 0.4536486686 0.0097360678 10406.9194
12 -552.0049018241 0.572E-03 0.4553625901 0.0097311282 10868.8166
13 -552.0049859771 0.532E-03 0.4558965163 0.0097463795 11028.1222
14 -552.0047941780 0.530E-03 0.4541075526 0.0097250025 11569.8753
15 -552.0047006501 0.501E-03 0.4534012273 0.0097145026 12024.1210
16 -552.0046972073 0.450E-03 0.4532178478 0.0097181399 12272.7874
18 -552.0047439733 0.408E-03 0.4537078532 0.0097217696 12580.5564
19 -552.0047496207 0.396E-03 0.4536270497 0.0097253810 13204.9381
20 -552.0046893436 0.381E-03 0.4530179677 0.0097197820 13806.7237
21 -552.0046809534 0.362E-03 0.4529369134 0.0097193249 14105.2204
22 -552.0045941415 0.365E-03 0.4522442087 0.0097056165 14156.1223
23 -552.0046338839 0.351E-03 0.4526961203 0.0097100816 14171.0860
24 -552.0047650128 0.361E-03 0.4537833665 0.0097275088 14398.8429
25 -552.0046226493 0.368E-03 0.4527395963 0.0097055936 14550.7058
26 -552.0044546811 0.392E-03 0.4510290567 0.0096914346 14861.1883
27 -552.0044432482 0.374E-03 0.4510011579 0.0096873013 15297.0814
28 -552.0044501215 0.361E-03 0.4511097837 0.0096871553 15826.3287
29 -552.0043186594 0.358E-03 0.4498582094 0.0096745918 16087.0688
30 -552.0043722106 0.350E-03 0.4501672903 0.0096828154 16542.9640
31 -552.0044079665 0.329E-03 0.4503311387 0.0096903035 16778.3471
32 -552.0043603784 0.329E-03 0.4496227563 0.0096913242 17046.0890
33 -552.0043295107 0.320E-03 0.4494882293 0.0096846593 17217.1923
34 -552.0042741408 0.317E-03 0.4489229210 0.0096801563 17676.8238
35 -552.0042448654 0.309E-03 0.4486886506 0.0096759926 17821.3564
36 -552.0041231685 0.321E-03 0.4477242497 0.0096601903 17920.4591
37 -552.0041595697 0.315E-03 0.4481326147 0.0096622672 18287.1180
38 -552.0041207503 0.311E-03 0.4477394535 0.0096585557 18384.5007
40 -552.0040505906 0.299E-03 0.4470134665 0.0096516247 18394.2630
41 -552.0040447112 0.289E-03 0.4471734425 0.0096467566 18818.5721
42 -552.0040173483 0.276E-03 0.4470218107 0.0096417866 19076.1760
43 -552.0040198560 0.269E-03 0.4470761708 0.0096409363 19375.9851
44 -552.0040089782 0.273E-03 0.4469295034 0.0096401780 19818.9298
46 -552.0039895285 0.262E-03 0.4468446488 0.0096371502 19841.3841
47 -552.0040560807 0.256E-03 0.4475217283 0.0096433144 19956.0971
48 -552.0040852606 0.252E-03 0.4477040076 0.0096480599 20240.7360
50 -552.0041265712 0.250E-03 0.4479776663 0.0096536150 20338.3009
51 -552.0041519024 0.246E-03 0.4481367288 0.0096581980 20481.8439
52 -552.0041496710 0.236E-03 0.4483243571 0.0096542811 20667.7890
53 -552.0041425295 0.232E-03 0.4483210546 0.0096516428 20918.9821
55 -552.0041832342 0.226E-03 0.4485941335 0.0096580244 21295.5502
62 -552.0041758498 0.209E-03 0.4488149838 0.0096518750 21370.6060
63 -552.0042034858 0.207E-03 0.4490357968 0.0096555482 21538.6251
65 -552.0041383341 0.206E-03 0.4483735235 0.0096499956 21599.5184
67 -552.0041607047 0.203E-03 0.4485161394 0.0096539897 21664.2163
68 -552.0041435454 0.201E-03 0.4483520150 0.0096519607 21724.0450
69 -552.0041475052 0.198E-03 0.4483416932 0.0096532839 21850.2367
71 -552.0040885719 0.189E-03 0.4477632363 0.0096476103 21985.1200
73 -552.0040822181 0.184E-03 0.4476850004 0.0096468885 22086.4691
74 -552.0041103380 0.184E-03 0.4479730000 0.0096496100 22202.7470
75 -552.0041227202 0.182E-03 0.4480815365 0.0096508940 22430.1580
77 -552.0040475610 0.177E-03 0.4474340761 0.0096420448 22476.2724
78 -552.0040652148 0.176E-03 0.4475187096 0.0096452248 22648.1211
80 -552.0040748327 0.172E-03 0.4476416986 0.0096458396 22762.6132
81 -552.0040646267 0.170E-03 0.4475293916 0.0096449785 22794.1763
82 -552.0040880047 0.170E-03 0.4477537499 0.0096475647 22933.6342
84 -552.0041138572 0.167E-03 0.4479032334 0.0096516853 23007.7881
85 -552.0041213299 0.165E-03 0.4479541794 0.0096528532 23205.7255
87 -552.0041382963 0.163E-03 0.4480675099 0.0096553962 23340.8760
89 -552.0041657819 0.161E-03 0.4483426971 0.0096580449 23462.9971
91 -552.0041721309 0.158E-03 0.4483667731 0.0096590317 23538.2404
92 -552.0041604415 0.157E-03 0.4482518178 0.0096578459 23680.4380
93 -552.0041539126 0.154E-03 0.4481902515 0.0096570017 23752.1051
94 -552.0041689378 0.154E-03 0.4483911291 0.0096578689 23795.3252
96 -552.0042618459 0.164E-03 0.4492892540 0.0096679737 23910.2170
97 -552.0042390298 0.164E-03 0.4491053844 0.0096650873 23992.4676
100 -552.0042265916 0.160E-03 0.4490524332 0.0096627563 24100.0855
101 -552.0042014439 0.161E-03 0.4488048350 0.0096603846 24129.0210
103 -552.0041805667 0.158E-03 0.4486588158 0.0096566764 24281.0307
104 -552.0041959713 0.158E-03 0.4488137108 0.0096581855 24393.1325
105 -552.0042140427 0.157E-03 0.4489666975 0.0096602175 24459.6501
106 -552.0042280825 0.156E-03 0.4490917312 0.0096620550 24509.1183
107 -552.0042446000 0.156E-03 0.4492061439 0.0096643171 24575.4871
109 -552.0042671322 0.154E-03 0.4495149731 0.0096650358 24596.5661
110 -552.0042580498 0.153E-03 0.4494267702 0.0096641438 24701.7030
111 -552.0042522635 0.151E-03 0.4493555453 0.0096636233 24800.5941
112 -552.0042450997 0.150E-03 0.4492822644 0.0096629306 24836.0026
113 -552.0042391197 0.149E-03 0.4492226556 0.0096622158 24950.7756
114 -552.0042402924 0.148E-03 0.4492641236 0.0096616411 25039.4499
115 -552.0042488636 0.147E-03 0.4493493705 0.0096623048 25124.7149
118 -552.0042345663 0.143E-03 0.4491393491 0.0096625456 25203.2970
120 -552.0042324530 0.141E-03 0.4490954881 0.0096627453 25361.2643
122 -552.0042392949 0.140E-03 0.4491342100 0.0096636521 25411.1573
123 -552.0042399210 0.139E-03 0.4491006267 0.0096642418 25620.9772
124 -552.0042224118 0.139E-03 0.4489315290 0.0096623546 25683.2852
125 -552.0042033963 0.139E-03 0.4487622287 0.0096600451 25808.3591
126 -552.0041998751 0.139E-03 0.4487852968 0.0096588091 25947.7223
127 -552.0042034155 0.138E-03 0.4488304918 0.0096589438 25953.9460
128 -552.0042077724 0.137E-03 0.4488515380 0.0096596351 26077.6056
131 -552.0042240959 0.137E-03 0.4490432734 0.0096610389 26292.5561
135 -552.0042270165 0.136E-03 0.4490682348 0.0096612049 26381.7229
136 -552.0042203905 0.135E-03 0.4490110884 0.0096604010 26399.2210
137 -552.0042306532 0.134E-03 0.4490980949 0.0096615746 26537.2048
138 -552.0042198529 0.134E-03 0.4490131250 0.0096601302 26629.6355
139 -552.0042141793 0.133E-03 0.4489438939 0.0096597192 26677.3654
141 -552.0042126848 0.127E-03 0.4489554210 0.0096588646 26714.6202
142 -552.0042176893 0.127E-03 0.4490045083 0.0096594028 26828.3047
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 35.746685 GB ] [ VIRT MEM : 50.670784 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 288765.201581 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41908046
.. >>>>> [ RES MEM : 35.746685 GB ] [ VIRT MEM : 50.670784 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 288765.288968 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41908046
* Number of comb teeth 100
* pt2_n_tasks_max 950
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.9060433092455159
Summary at N_det = 41929469
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.93946375
# PT2 -0.06475394 0.00012659
# rPT2 -0.06413444 0.00012538
#
# E+PT2 -552.00421769 0.00012659
# E+rPT2 -552.00359819 0.00012538
# ============ =============================
N_det = 41929469
N_states = 1
* State 1
< S^2 > = 5.924246228706724E-003
E = -551.939463751775
Variance = 0.449004508308975
PT norm = 9.828226067114337E-002
PT2 = -6.475393750572392E-002
rPT2 = -6.413443714637249E-002
E+PT2 = -552.004217689280 +/- 1.265932679044546E-004
E+rPT2 = -552.003598188921 +/- 1.253821512067040E-004
-----
Energy components
=================
State 1
---------
Vnn = 202.700650744376
Ven = -1710.56171720458
Vee = 404.053323685612
Vecp = 0.000000000000000E+000
T = 551.868279022816
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0660 -552.05044878
-0.0674 -552.04291058
-0.0679 -552.04878757
-0.0687 -552.05066182
-0.0697 -552.04948370
-0.0710 -552.05219139
-0.0740 -552.05396958
=========== ===================
* Number of unique beta determinants 4931887
* Number of unique alpha determinants 4985876
.. >>>>> [ RES MEM : 48.389950 GB ] [ VIRT MEM : 64.593933 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 356657.050248 s ] [ CPU TIME: ************** s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 83534416
* Number of threads for diagonalization 72
* Memory(Gb) 125.5127981491387
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -551.9388891350 0.006194 0.962E-03
2 -551.9453797467 0.007225 0.131E-03
3 -551.9456703111 0.007572 0.182E-04
4 -551.9457038901 0.007669 0.184E-05
5 -551.9457088846 0.007677 0.210E-06
6 -551.9457098260 0.007677 0.443E-07
7 -551.9457100388 0.007677 0.100E-07
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