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Ec/cyclopentadiene/cc-pvdz/cyclopentadiene.localized.nofci.out

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Update outpus
2020-11-18 10:01:08 +01:00
Date: 17/11/2020 12:08:42
===============
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 : cyclopentadiene.localized
Task server running : tcp://172.28.1.53:41279
* mo_num 100
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.010887 GB ] [ VIRT MEM : 4.861897 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.048362 s ] [ CPU TIME: 3.129607 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.010887 GB ] [ VIRT MEM : 4.861897 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.065346 s ] [ CPU TIME: 4.200828 s ] <<<<< ..
* N_int 2
MO map initialized: 12753775
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.011097 GB ] [ VIRT MEM : 4.861897 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.153577 s ] [ CPU TIME: 10.279626 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011097 GB ] [ VIRT MEM : 4.861897 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.155743 s ] [ CPU TIME: 10.430417 s ] <<<<< ..
AO map initialized : 15487395
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.011395 GB ] [ VIRT MEM : 4.861897 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.181879 s ] [ CPU TIME: 12.240450 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011425 GB ] [ VIRT MEM : 4.861897 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.186247 s ] [ CPU TIME: 12.538256 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.011463 GB ] [ VIRT MEM : 4.861897 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.191643 s ] [ CPU TIME: 12.876772 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.011505 GB ] [ VIRT MEM : 4.861897 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.195636 s ] [ CPU TIME: 13.121990 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.011684 GB ] [ VIRT MEM : 4.861897 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.200141 s ] [ CPU TIME: 13.429717 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.011684 GB ] [ VIRT MEM : 4.861897 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.201462 s ] [ CPU TIME: 13.522970 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.013165 GB ] [ VIRT MEM : 5.006584 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.468786 s ] [ CPU TIME: 29.736168 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.013309 GB ] [ VIRT MEM : 5.006584 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.472334 s ] [ CPU TIME: 29.979541 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.013336 GB ] [ VIRT MEM : 5.006584 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.476021 s ] [ CPU TIME: 30.232238 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.013348 GB ] [ VIRT MEM : 5.006584 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.550654 s ] [ CPU TIME: 35.385642 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 0.000000 -1.233581
C 6.000000 0.000000 1.175880 -0.300949
C 6.000000 0.000000 -1.175880 -0.300949
C 6.000000 0.000000 0.732987 0.972484
C 6.000000 0.000000 -0.732987 0.972484
H 1.000000 0.879125 0.000000 -1.886063
H 1.000000 -0.879125 0.000000 -1.886063
H 1.000000 0.000000 2.204290 -0.625046
H 1.000000 0.000000 -2.204290 -0.625046
H 1.000000 0.000000 1.346833 1.859276
H 1.000000 0.000000 -1.346833 1.859276
================ ============ ============ ============ ============
Sorting the map
AO integrals provided:
Size of AO map : 126.203941345215 MB
Number of AO integrals : 10501265
cpu time : 313.477523000000 s
wall time : 5.13818311691284 s ( x 61.0094104992400 )
AO -> MO integrals transformation
---------------------------------
Read mo_coef
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.140030 GB ] [ VIRT MEM : 5.210861 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.425250 s ] [ CPU TIME: 327.484190 s ] <<<<< ..
Buffers : 34.28730 MB / core
17.14286 % in 5.62364983558655 s 235.063301086426 MB
Molecular integrals provided:
Size of MO map 235.758892059326 MB
Number of MO integrals: 12753429
cpu time : 485.509935000000 s
wall time : 8.28227376937866 s ( x 58.6203678505574 )
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.722225 GB ] [ VIRT MEM : 5.862465 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.417747 s ] [ CPU TIME: 825.942843 s ] <<<<< ..
* mo_label Natural
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.722225 GB ] [ VIRT MEM : 5.862465 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.472193 s ] [ CPU TIME: 825.943957 s ] <<<<< ..
* Number of determinants 1
* Dimension of the psi arrays 83886073
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.347084 GB ] [ VIRT MEM : 6.487957 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.037621 s ] [ CPU TIME: 826.398031 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.347084 GB ] [ VIRT MEM : 6.487957 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.038453 s ] [ CPU TIME: 826.398712 s ] <<<<< ..
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 3.847160 GB ] [ VIRT MEM : 8.987961 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.455410 s ] [ CPU TIME: 829.806997 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.847374 GB ] [ VIRT MEM : 8.987961 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.609110 s ] [ CPU TIME: 832.782836 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 3.847374 GB ] [ VIRT MEM : 8.987961 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.609888 s ] [ CPU TIME: 832.839498 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 3.847809 GB ] [ VIRT MEM : 11.487965 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.610999 s ] [ CPU TIME: 832.911943 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 3.867146 GB ] [ VIRT MEM : 11.514366 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.614141 s ] [ CPU TIME: 833.125820 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 3.867146 GB ] [ VIRT MEM : 11.514366 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.614897 s ] [ CPU TIME: 833.180807 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 3.867146 GB ] [ VIRT MEM : 11.514366 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.616333 s ] [ CPU TIME: 833.282823 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 3.867146 GB ] [ VIRT MEM : 11.514366 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.617079 s ] [ CPU TIME: 833.336415 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 4.748901 GB ] [ VIRT MEM : 13.404282 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31.260753 s ] [ CPU TIME: 870.884185 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 4.748901 GB ] [ VIRT MEM : 13.404282 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.613998 s ] [ CPU TIME: 872.473810 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 4.751797 GB ] [ VIRT MEM : 13.470501 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.885884 s ] [ CPU TIME: 874.552029 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 4.751797 GB ] [ VIRT MEM : 13.470501 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.887298 s ] [ CPU TIME: 874.648319 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 4.752033 GB ] [ VIRT MEM : 13.470501 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.915451 s ] [ CPU TIME: 875.731545 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 4.752033 GB ] [ VIRT MEM : 13.470501 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.925698 s ] [ CPU TIME: 876.445911 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 4.752205 GB ] [ VIRT MEM : 13.470501 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.976836 s ] [ CPU TIME: 880.045287 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 4.752205 GB ] [ VIRT MEM : 13.470501 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.977634 s ] [ CPU TIME: 880.102221 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.752205 GB ] [ VIRT MEM : 13.470501 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33.214731 s ] [ CPU TIME: 892.609094 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 4.752205 GB ] [ VIRT MEM : 13.470501 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33.215404 s ] [ CPU TIME: 892.609587 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.752205 GB ] [ VIRT MEM : 13.470501 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33.215663 s ] [ CPU TIME: 892.609785 s ] <<<<< ..
* Nuclear repulsion energy 156.8900156615400
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 4.752205 GB ] [ VIRT MEM : 13.470501 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33.235569 s ] [ CPU TIME: 892.610552 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 9.439735 GB ] [ VIRT MEM : 18.159973 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.306721 s ] [ CPU TIME: 909.937698 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 9.439735 GB ] [ VIRT MEM : 18.159973 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.307355 s ] [ CPU TIME: 909.938171 s ] <<<<< ..
* Target maximum memory (GB) 2000
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 9.439735 GB ] [ VIRT MEM : 18.159973 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.446009 s ] [ CPU TIME: 909.938991 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 9.440422 GB ] [ VIRT MEM : 18.159973 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.938883 s ] [ CPU TIME: 909.983649 s ] <<<<< ..
* Energy of state 1 -192.8068186392815
* 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 : 9.441139 GB ] [ VIRT MEM : 23.162197 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.553245 s ] [ CPU TIME: 937.386975 s ] <<<<< ..
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 9.441139 GB ] [ VIRT MEM : 23.162197 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.554172 s ] [ CPU TIME: 937.453592 s ] <<<<< ..
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 9.441566 GB ] [ VIRT MEM : 26.287693 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.555281 s ] [ CPU TIME: 937.532626 s ] <<<<< ..
.. >>>>> [ RES MEM : 9.441566 GB ] [ VIRT MEM : 26.287693 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.555666 s ] [ CPU TIME: 937.560539 s ] <<<<< ..
* Number of generators 1
.. >>>>> [ RES MEM : 9.441566 GB ] [ VIRT MEM : 26.287693 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.556051 s ] [ CPU TIME: 937.588260 s ] <<<<< ..
* Number of selectors 1
* Number of comb teeth 1
* Number of core MOs 5
* pt2_n_tasks_max 1
* PT2 Energy denominator -192.8068186392815
* Estimated memory/thread (Gb) 0.1490116119384766E-06
* Number of virtual MOs 0
* Number of active MOs 95
Active MOs:
6 7 8 9 10 11
12 13 14 15 16 17
18 19 20 21 22 23
24 25 26 27 28 29
30 31 32 33 34 35
36 37 38 39 40 41
42 43 44 45 46 47
48 49 50 51 52 53
54 55 56 57 58 59
60 61 62 63 64 65
66 67 68 69 70 71
72 73 74 75 76 77
78 79 80 81 82 83
84 85 86 87 88 89
90 91 92 93 94 95
96 97 98 99 100
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 9.442703 GB ] [ VIRT MEM : 33.164272 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51.029448 s ] [ CPU TIME: 955.764924 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 9.442287 GB ] [ VIRT MEM : 33.164272 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51.701391 s ] [ CPU TIME: 968.620655 s ] <<<<< ..
.. >>>>> [ RES MEM : 9.442287 GB ] [ VIRT MEM : 33.164272 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 56.364968 s ] [ CPU TIME: 999.774485 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 : 9.442322 GB ] [ VIRT MEM : 33.164280 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 58.476368 s ] [ CPU TIME: 1014.249460 s ] <<<<< ..
* Number of selectors 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio -0.3005048140126124E-02
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -192.80681864
# PT2 -0.58691957 0.00000000
# rPT2 -0.50104243 0.00000000
#
# E+PT2 -193.39373821 0.00000000
# E+rPT2 -193.30786107 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -192.806818639282
Variance = 2.08421715242428
PT norm = 0.414001159602699
PT2 = -0.586919574679962
rPT2 = -0.501042425962598
E+PT2 = -193.393738213961 +/- 0.000000000000000E+000
E+rPT2 = -193.307861065244 +/- 0.000000000000000E+000
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 9.442322 GB ] [ VIRT MEM : 33.164280 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 58.478445 s ] [ CPU TIME: 1014.396540 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 = 156.890015661540
Ven = -762.792455420877
Vee = 220.316148983525
Vecp = 0.000000000000000E+000
T = 192.779472136531
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 9.450279 GB ] [ VIRT MEM : 33.199436 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 58.534880 s ] [ CPU TIME: 1018.328952 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 9.450279 GB ] [ VIRT MEM : 33.199436 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 58.538435 s ] [ CPU TIME: 1018.571115 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 9.450279 GB ] [ VIRT MEM : 33.199436 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 58.541659 s ] [ CPU TIME: 1018.789764 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 9.451130 GB ] [ VIRT MEM : 33.199436 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 62.847566 s ] [ CPU TIME: 1085.257647 s ] <<<<< ..
* Energy of state 1 -192.8390094636525
* 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 : 9.451302 GB ] [ VIRT MEM : 33.199436 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 69.877374 s ] [ CPU TIME: 1106.383999 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 9.451302 GB ] [ VIRT MEM : 33.199436 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 69.877753 s ] [ CPU TIME: 1106.411810 s ] <<<<< ..
* Number of selectors 5
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -192.8390094636525
.. >>>>> [ RES MEM : 12.888714 GB ] [ VIRT MEM : 36.637924 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 74.604192 s ] [ CPU TIME: 1137.929201 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 12.888714 GB ] [ VIRT MEM : 36.637924 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 74.604477 s ] [ CPU TIME: 1137.929434 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) 0.5455405823886395E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
4 -193.3850277427 0.00 1.9788005832 0.1566064647 0.4216
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.889286 GB ] [ VIRT MEM : 36.637924 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 84.071862 s ] [ CPU TIME: 1185.299724 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 12.889286 GB ] [ VIRT MEM : 36.637924 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 84.072160 s ] [ CPU TIME: 1185.299970 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 0.6104044117296800E-01
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -192.83900946
# PT2 -0.54601828 0.00000000
# rPT2 -0.47208648 0.00000000
#
# E+PT2 -193.38502774 0.00000000
# E+rPT2 -193.31109595 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -192.839009463653
Variance = 1.97880058316889
PT norm = 0.395735346743212
PT2 = -0.546018279055283
rPT2 = -0.472086483810950
E+PT2 = -193.385027742708 +/- 0.000000000000000E+000
E+rPT2 = -193.311095947463 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 156.890015661540
Ven = -762.839137970241
Vee = 220.271618241107
Vecp = 0.000000000000000E+000
T = 192.838494603942
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5010 -193.36383622
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 12.889294 GB ] [ VIRT MEM : 36.637924 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 91.758407 s ] [ CPU TIME: 1246.049885 s ] <<<<< ..
* Energy of state 1 -192.8702424846812
* 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 : 12.889469 GB ] [ VIRT MEM : 36.637962 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 93.231444 s ] [ CPU TIME: 1262.924846 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 12.889469 GB ] [ VIRT MEM : 36.637962 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 93.231822 s ] [ CPU TIME: 1262.952200 s ] <<<<< ..
* Number of selectors 10
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -192.8702424846812
.. >>>>> [ RES MEM : 12.889469 GB ] [ VIRT MEM : 36.637962 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 95.869617 s ] [ CPU TIME: 1292.321728 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 12.889469 GB ] [ VIRT MEM : 36.637962 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 95.869900 s ] [ CPU TIME: 1292.321959 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) 0.5509557947516441E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
9 -193.3852760949 0.00 1.8842709871 0.1467290591 0.4336
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.889679 GB ] [ VIRT MEM : 36.637962 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 105.607834 s ] [ CPU TIME: 1340.580261 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 12.889679 GB ] [ VIRT MEM : 36.637962 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 105.608133 s ] [ CPU TIME: 1340.580508 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 0.1211662965172666
Summary at N_det = 10
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -192.87024248
# PT2 -0.51503361 0.00000000
# rPT2 -0.44913278 0.00000000
#
# E+PT2 -193.38527609 0.00000000
# E+rPT2 -193.31937526 0.00000000
# ============ =============================
N_det = 10
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -192.870242484681
Variance = 1.88427098709012
PT norm = 0.383052292862338
PT2 = -0.515033610219736
rPT2 = -0.449132780012338
E+PT2 = -193.385276094901 +/- 0.000000000000000E+000
E+rPT2 = -193.319375264694 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 156.890015661540
Ven = -762.882941681284
Vee = 220.233084860984
Vecp = 0.000000000000000E+000
T = 192.889598674078
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4721 -193.48137582
-0.5010 -193.41570143
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 12.889679 GB ] [ VIRT MEM : 36.637962 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 110.840161 s ] [ CPU TIME: 1392.253559 s ] <<<<< ..
* Energy of state 1 -192.8953141278300
* S^2 of state 1 0.5858189045311234E-03
* Saved determinants 20
--------------------------------------------------------------------------------
* Number of unique beta determinants 19
* Number of unique alpha determinants 19
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.889790 GB ] [ VIRT MEM : 36.638004 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 120.723366 s ] [ CPU TIME: 1438.664435 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 12.889790 GB ] [ VIRT MEM : 36.638004 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 120.723744 s ] [ CPU TIME: 1438.691828 s ] <<<<< ..
* Number of selectors 20
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -192.8953141278300
.. >>>>> [ RES MEM : 12.889790 GB ] [ VIRT MEM : 36.638004 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 123.359281 s ] [ CPU TIME: 1468.127232 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 12.889790 GB ] [ VIRT MEM : 36.638004 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 123.359564 s ] [ CPU TIME: 1468.127464 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) 0.5617862194776535E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
19 -193.3871318485 0.00 1.8209153874 0.1385167702 0.4384
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.890198 GB ] [ VIRT MEM : 36.638004 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 132.330414 s ] [ CPU TIME: 1518.466696 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 12.890198 GB ] [ VIRT MEM : 36.638004 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 132.330702 s ] [ CPU TIME: 1518.466932 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 0.1676270910881150
Summary at N_det = 20
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -192.89531413
# PT2 -0.49181772 0.00000000
# rPT2 -0.43198109 0.00000000
#
# E+PT2 -193.38713185 0.00000000
# E+rPT2 -193.32729522 0.00000000
# ============ =============================
N_det = 20
N_states = 1
* State 1
< S^2 > = 5.858189045311234E-004
E = -192.895314127830
Variance = 1.82091538738936
PT norm = 0.372178411801021
PT2 = -0.491817720682579
rPT2 = -0.431981094658402
E+PT2 = -193.387131848513 +/- 0.000000000000000E+000
E+rPT2 = -193.327295222488 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 156.890015661540
Ven = -762.894899664328
Vee = 220.190341424029
Vecp = 0.000000000000000E+000
T = 192.919228450929
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4491 -193.52676670
-0.4721 -193.50038062
-0.5010 -193.44638140
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 12.890198 GB ] [ VIRT MEM : 36.638004 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 137.969550 s ] [ CPU TIME: 1606.706787 s ] <<<<< ..
* Energy of state 1 -192.9226936364302
* S^2 of state 1 0.3061122493961486E-02
* Saved determinants 40
--------------------------------------------------------------------------------
* Number of unique beta determinants 28
* Number of unique alpha determinants 28
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.890335 GB ] [ VIRT MEM : 36.638065 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 140.192632 s ] [ CPU TIME: 1634.621814 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 12.890335 GB ] [ VIRT MEM : 36.638065 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 140.193009 s ] [ CPU TIME: 1634.649433 s ] <<<<< ..
* Number of selectors 40
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -192.9226936364302
.. >>>>> [ RES MEM : 12.890335 GB ] [ VIRT MEM : 36.638065 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 142.843805 s ] [ CPU TIME: 1670.950943 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 12.890335 GB ] [ VIRT MEM : 36.638065 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 142.844101 s ] [ CPU TIME: 1670.951175 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) 0.5834470689296723E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
39 -193.3909360477 0.00 1.7600907802 0.1300871051 0.7478
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.891289 GB ] [ VIRT MEM : 36.638065 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 152.572761 s ] [ CPU TIME: 1747.159668 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 12.891289 GB ] [ VIRT MEM : 36.638065 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 152.573046 s ] [ CPU TIME: 1747.159902 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 0.2163239063572550
Summary at N_det = 40
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -192.92269364
# PT2 -0.46824241 0.00000000
# rPT2 -0.41434188 0.00000000
#
# E+PT2 -193.39093605 0.00000000
# E+rPT2 -193.33703551 0.00000000
# ============ =============================
N_det = 40
N_states = 1
* State 1
< S^2 > = 3.061122493961486E-003
E = -192.922693636430
Variance = 1.76009078019489
PT norm = 0.360675900376222
PT2 = -0.468242411261178
rPT2 = -0.414341876075729
E+PT2 = -193.390936047691 +/- 0.000000000000000E+000
E+rPT2 = -193.337035512506 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 156.890015661540
Ven = -762.897167649226
Vee = 220.139665053185
Vecp = 0.000000000000000E+000
T = 192.944793298071
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4320 -193.56583306
-0.4491 -193.54718907
-0.4721 -193.52140806
-0.5010 -193.47414667
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 12.892651 GB ] [ VIRT MEM : 36.649948 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 158.596908 s ] [ CPU TIME: 1822.360815 s ] <<<<< ..
* Energy of state 1 -192.9562556818801
* S^2 of state 1 0.8325511169156190E-02
* Saved determinants 80
--------------------------------------------------------------------------------
* Number of unique beta determinants 39
* Number of unique alpha determinants 39
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.892906 GB ] [ VIRT MEM : 36.650131 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 162.429569 s ] [ CPU TIME: 1846.205944 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 12.892906 GB ] [ VIRT MEM : 36.650131 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 162.429971 s ] [ CPU TIME: 1846.235325 s ] <<<<< ..
* Number of selectors 80
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -192.9562556818801
.. >>>>> [ RES MEM : 12.892906 GB ] [ VIRT MEM : 36.650131 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 165.310119 s ] [ CPU TIME: 1889.109721 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 12.892906 GB ] [ VIRT MEM : 36.650131 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 165.310405 s ] [ CPU TIME: 1889.109955 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) 0.6267687678337098E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
76 -193.3903137325 0.00 1.6765798470 0.1177931414 0.9607
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.896103 GB ] [ VIRT MEM : 36.650131 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 175.298745 s ] [ CPU TIME: 1990.133064 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 12.896103 GB ] [ VIRT MEM : 36.650131 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 175.299029 s ] [ CPU TIME: 1990.133299 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 0.2758696594488022
Summary at N_det = 80
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -192.95625568
# PT2 -0.43405805 0.00000000
# rPT2 -0.38831697 0.00000000
#
# E+PT2 -193.39031373 0.00000000
# E+rPT2 -193.34457266 0.00000000
# ============ =============================
N_det = 80
N_states = 1
* State 1
< S^2 > = 8.325511169156190E-003
E = -192.956255681880
Variance = 1.67657984695084
PT norm = 0.343210054407767
PT2 = -0.434058050653763
rPT2 = -0.388316974366143
E+PT2 = -193.390313732534 +/- 0.000000000000000E+000
E+rPT2 = -193.344572656246 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 156.890015661540
Ven = -762.931880106288
Vee = 220.096364210936
Vecp = 0.000000000000000E+000
T = 192.989244551932
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4143 -193.45703421
-0.4320 -193.49585488
-0.4491 -193.50906358
-0.4721 -193.50689653
-0.5010 -193.48005818
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 12.899075 GB ] [ VIRT MEM : 36.650200 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 180.546219 s ] [ CPU TIME: 2053.501422 s ] <<<<< ..
* Energy of state 1 -192.9890597024864
* S^2 of state 1 0.1401626931230207E-01
* Saved determinants 160
--------------------------------------------------------------------------------
* Number of unique beta determinants 83
* Number of unique alpha determinants 82
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.899132 GB ] [ VIRT MEM : 36.650200 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 184.153453 s ] [ CPU TIME: 2081.400709 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 12.899132 GB ] [ VIRT MEM : 36.650200 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 184.153840 s ] [ CPU TIME: 2081.428661 s ] <<<<< ..
* Number of selectors 160
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -192.9890597024864
.. >>>>> [ RES MEM : 12.899132 GB ] [ VIRT MEM : 36.650200 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 186.806669 s ] [ CPU TIME: 2117.727181 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 12.899132 GB ] [ VIRT MEM : 36.650200 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 186.806955 s ] [ CPU TIME: 2117.727414 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) 0.7134121656417847E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
68 -193.3829954101 0.617E-02 1.5804792961 0.1041057041 1.0245
154 -193.3926344010 0.00 1.5864077467 0.1079099485 1.5102
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.900467 GB ] [ VIRT MEM : 36.650200 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 196.916286 s ] [ CPU TIME: 2254.668605 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 12.900467 GB ] [ VIRT MEM : 36.650200 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 196.916571 s ] [ CPU TIME: 2254.668841 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 0.3316288508558738
Summary at N_det = 160
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -192.98905970
# PT2 -0.40357470 0.00000000
# rPT2 -0.36426670 0.00000000
#
# E+PT2 -193.39263440 0.00000000
# E+rPT2 -193.35332640 0.00000000
# ============ =============================
N_det = 160
N_states = 1
* State 1
< S^2 > = 1.401626931230207E-002
E = -192.989059702486
Variance = 1.58640774667825
PT norm = 0.328496496903389
PT2 = -0.403574698499728
rPT2 = -0.364266697897438
E+PT2 = -193.392634400986 +/- 0.000000000000000E+000
E+rPT2 = -193.353326400384 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 156.890015661540
Ven = -762.928068194991
Vee = 220.038793678836
Vecp = 0.000000000000000E+000
T = 193.010199152128
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3883 -193.48591105
-0.4143 -193.47133323
-0.4320 -193.48852704
-0.4491 -193.49814355
-0.4721 -193.49956321
-0.5010 -193.48281759
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 12.909363 GB ] [ VIRT MEM : 36.650360 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 204.178175 s ] [ CPU TIME: 2333.400459 s ] <<<<< ..
* Energy of state 1 -193.0329929895478
* S^2 of state 1 0.1165018479097316E-01
* Saved determinants 320
--------------------------------------------------------------------------------
* Number of unique beta determinants 133
* Number of unique alpha determinants 133
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.909592 GB ] [ VIRT MEM : 36.650360 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 215.670919 s ] [ CPU TIME: 2369.234308 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 12.909592 GB ] [ VIRT MEM : 36.650360 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 215.671316 s ] [ CPU TIME: 2369.263104 s ] <<<<< ..
* Number of selectors 320
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -193.0329929895478
.. >>>>> [ RES MEM : 12.909592 GB ] [ VIRT MEM : 36.650360 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 218.327554 s ] [ CPU TIME: 2405.659016 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 12.909592 GB ] [ VIRT MEM : 36.650360 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 218.327839 s ] [ CPU TIME: 2405.659251 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) 0.8866989612579345E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -193.3187411807 0.880E-01 1.2945638201 0.0704518318 1.0277
217 -193.3965436561 0.279E-02 1.4686604333 0.0948672547 2.0458
313 -193.3965673272 0.00 1.4717653096 0.0947639532 2.6133
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.910023 GB ] [ VIRT MEM : 36.650360 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 229.810690 s ] [ CPU TIME: 2623.117172 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 12.910023 GB ] [ VIRT MEM : 36.650360 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 229.810977 s ] [ CPU TIME: 2623.117407 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 0.4035251924493806
Summary at N_det = 320
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.03299299
# PT2 -0.36357434 0.00000000
# rPT2 -0.33210295 0.00000000
#
# E+PT2 -193.39656733 0.00000000
# E+rPT2 -193.36509594 0.00000000
# ============ =============================
N_det = 320
N_states = 1
* State 1
< S^2 > = 1.165018479097316E-002
E = -193.032992989548
Variance = 1.47176530958708
PT norm = 0.307837543506047
PT2 = -0.363574337611122
rPT2 = -0.332102949271487
E+PT2 = -193.396567327159 +/- 0.000000000000000E+000
E+rPT2 = -193.365095938819 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 156.890015661540
Ven = -762.948908546868
Vee = 219.983150245534
Vecp = 0.000000000000000E+000
T = 193.042749650246
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3643 -193.48662090
-0.3883 -193.48635156
-0.4143 -193.47888174
-0.4320 -193.48678906
-0.4491 -193.49291287
-0.4721 -193.49487466
-0.5010 -193.48442348
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 12.923672 GB ] [ VIRT MEM : 36.787247 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 236.667530 s ] [ CPU TIME: 2720.873361 s ] <<<<< ..
* Energy of state 1 -193.0764908900063
* S^2 of state 1 0.1169900371727733E-01
* Saved determinants 640
--------------------------------------------------------------------------------
* Number of unique beta determinants 197
* Number of unique alpha determinants 197
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.923683 GB ] [ VIRT MEM : 36.787247 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 241.364659 s ] [ CPU TIME: 2771.155343 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 12.923683 GB ] [ VIRT MEM : 36.787247 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 241.365040 s ] [ CPU TIME: 2771.182966 s ] <<<<< ..
* Number of selectors 640
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -193.0764908900063
.. >>>>> [ RES MEM : 12.923683 GB ] [ VIRT MEM : 36.787247 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 244.019642 s ] [ CPU TIME: 2807.461506 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 12.923683 GB ] [ VIRT MEM : 36.787247 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 244.019930 s ] [ CPU TIME: 2807.461744 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) 0.1233272552490234E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -193.3198934950 0.832E-01 1.0859759098 0.0599320136 1.4648
264 -193.3993179860 0.361E-02 1.3585391840 0.0816062155 2.5090
423 -193.3984756624 0.287E-02 1.3580008026 0.0812476368 3.5120
576 -193.4011408011 0.265E-02 1.3762727184 0.0816037479 4.5230
630 -193.3995404422 0.00 1.3572852650 0.0817194964 4.8445
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.926697 GB ] [ VIRT MEM : 36.787247 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 257.227767 s ] [ CPU TIME: 3179.643396 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 12.926697 GB ] [ VIRT MEM : 36.787247 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 257.228056 s ] [ CPU TIME: 3179.643634 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 0.4731187956851489
Summary at N_det = 640
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.07649089
# PT2 -0.32304955 0.00000000
# rPT2 -0.29864448 0.00000000
#
# E+PT2 -193.39954044 0.00000000
# E+rPT2 -193.37513537 0.00000000
# ============ =============================
N_det = 640
N_states = 1
* State 1
< S^2 > = 1.169900371727733E-002
E = -193.076490890006
Variance = 1.35728526500047
PT norm = 0.285866221099521
PT2 = -0.323049552193540
rPT2 = -0.298644476020722
E+PT2 = -193.399540442200 +/- 0.000000000000000E+000
E+rPT2 = -193.375135366027 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 156.890015661540
Ven = -762.966165800317
Vee = 219.927950856809
Vecp = 0.000000000000000E+000
T = 193.071708391961
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3321 -193.46474554
-0.3643 -193.47467548
-0.3883 -193.47804334
-0.4143 -193.47591733
-0.4320 -193.48132977
-0.4491 -193.48610459
-0.4721 -193.48849656
=========== ===================
* Number of unique alpha determinants 336
* Number of unique beta determinants 336
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 12.927074 GB ] [ VIRT MEM : 36.787247 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 265.779195 s ] [ CPU TIME: 3244.858418 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 12.927074 GB ] [ VIRT MEM : 36.787247 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 265.780644 s ] [ CPU TIME: 3244.945262 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 12.927074 GB ] [ VIRT MEM : 36.787247 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 265.781893 s ] [ CPU TIME: 3245.034519 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 12.927074 GB ] [ VIRT MEM : 36.787247 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 265.782738 s ] [ CPU TIME: 3245.094941 s ] <<<<< ..
.. >>>>> [ RES MEM : 12.927074 GB ] [ VIRT MEM : 36.787247 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 265.783142 s ] [ CPU TIME: 3245.123019 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) 0.2814713865518570E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -193.0766046304 0.011714 0.112E-01
2 -193.1184414272 0.015372 0.191E-03
3 -193.1190982184 0.016002 0.199E-04
4 -193.1191484864 0.015957 0.208E-05
5 -193.1191536560 0.015982 0.161E-06
6 -193.1191542159 0.015995 0.167E-07
7 -193.1191542736 0.016000 0.162E-08
8 -193.1191542794 0.016001 0.125E-09
9 -193.1191542798 0.016001 0.781E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 12.929790 GB ] [ VIRT MEM : 36.816967 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 265.855784 s ] [ CPU TIME: 3250.303170 s ] <<<<< ..
.. >>>>> [ RES MEM : 12.929790 GB ] [ VIRT MEM : 36.816967 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 265.856191 s ] [ CPU TIME: 3250.332366 s ] <<<<< ..
* Energy of state 1 -193.1191542798226
* S^2 of state 1 0.1600132125935326E-01
* Saved determinants 1280
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.929871 GB ] [ VIRT MEM : 36.816967 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 274.632614 s ] [ CPU TIME: 3291.529582 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 12.929871 GB ] [ VIRT MEM : 36.816967 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 274.632999 s ] [ CPU TIME: 3291.557865 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 46
* pt2_n_tasks_max 1
* PT2 Energy denominator -193.1191542798226
.. >>>>> [ RES MEM : 12.929871 GB ] [ VIRT MEM : 36.816967 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 277.301841 s ] [ CPU TIME: 3327.980884 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 12.929871 GB ] [ VIRT MEM : 36.816967 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 277.302142 s ] [ CPU TIME: 3327.981132 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 46
* pt2_n_tasks_max 1
* Number of tasks 1280
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1926553845405578E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -193.4059903345 0.201E-03 1.2512914592 0.0704021158 2.2676
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.937134 GB ] [ VIRT MEM : 36.845154 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 288.508439 s ] [ CPU TIME: 3558.988604 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 12.937134 GB ] [ VIRT MEM : 36.845154 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 288.508730 s ] [ CPU TIME: 3558.988843 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 46
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.5370095917706429
Summary at N_det = 1280
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.11915428
# PT2 -0.28686159 0.00016203
# rPT2 -0.26799035 0.00015137
#
# E+PT2 -193.40601587 0.00016203
# E+rPT2 -193.38714463 0.00015137
# ============ =============================
N_det = 1280
N_states = 1
* State 1
< S^2 > = 1.600132125935326E-002
E = -193.119154279823
Variance = 1.25089281874332
PT norm = 0.265363181872788
PT2 = -0.286861594673552
rPT2 = -0.267990352336350
E+PT2 = -193.406015874496 +/- 1.620260507969278E-004
E+rPT2 = -193.387144632159 +/- 1.513671374871548E-004
-----
Energy components
=================
State 1
---------
Vnn = 156.890015661540
Ven = -762.962855600042
Vee = 219.863018187496
Vecp = 0.000000000000000E+000
T = 193.090667471183
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2986 -193.49213434
-0.3321 -193.47861924
-0.3643 -193.47932723
-0.3883 -193.48027881
-0.4143 -193.47842624
-0.4320 -193.48169416
-0.4491 -193.48495617
=========== ===================
* Number of unique alpha determinants 592
* Number of unique beta determinants 592
.. >>>>> [ RES MEM : 12.937248 GB ] [ VIRT MEM : 36.845154 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 297.535493 s ] [ CPU TIME: 3634.598818 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) 0.5268517881631851E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -193.1192024788 0.015987 0.118E-01
2 -193.1645971765 0.017572 0.217E-03
3 -193.1653845567 0.017555 0.429E-04
4 -193.1654639262 0.017139 0.760E-05
5 -193.1654794947 0.016995 0.776E-06
6 -193.1654824462 0.016888 0.880E-07
7 -193.1654827807 0.016857 0.103E-07
8 -193.1654828156 0.016853 0.860E-09
9 -193.1654828185 0.016853 0.661E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 12.939453 GB ] [ VIRT MEM : 36.999775 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 297.593057 s ] [ CPU TIME: 3638.714134 s ] <<<<< ..
.. >>>>> [ RES MEM : 12.939453 GB ] [ VIRT MEM : 36.999775 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 297.593468 s ] [ CPU TIME: 3638.743801 s ] <<<<< ..
* Energy of state 1 -193.1654828184892
* S^2 of state 1 0.1685315145699543E-01
* Saved determinants 2560
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.939743 GB ] [ VIRT MEM : 37.000023 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 299.204509 s ] [ CPU TIME: 3665.333396 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 12.939743 GB ] [ VIRT MEM : 37.000023 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 299.204897 s ] [ CPU TIME: 3665.361808 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 59
* pt2_n_tasks_max 1
* PT2 Energy denominator -193.1654828184892
.. >>>>> [ RES MEM : 12.940239 GB ] [ VIRT MEM : 37.000023 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 301.863467 s ] [ CPU TIME: 3701.756894 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 12.940239 GB ] [ VIRT MEM : 37.000023 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 301.863758 s ] [ CPU TIME: 3701.757134 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 59
* pt2_n_tasks_max 1
* Number of tasks 2560
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.3312886953353882E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -193.4157957924 0.851E-03 1.1386620956 0.0594595801 3.9722
10 -193.4156895723 0.240E-03 1.1376961454 0.0594482990 5.0522
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.970592 GB ] [ VIRT MEM : 37.000099 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 316.420551 s ] [ CPU TIME: 4134.396566 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 12.970592 GB ] [ VIRT MEM : 37.000099 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 316.420845 s ] [ CPU TIME: 4134.396809 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 59
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.6020417862320580
Summary at N_det = 2560
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.16548282
# PT2 -0.25012201 0.00020284
# rPT2 -0.23608986 0.00019146
#
# E+PT2 -193.41560482 0.00020284
# E+rPT2 -193.40157268 0.00019146
# ============ =============================
N_det = 2560
N_states = 1
* State 1
< S^2 > = 1.685315145699543E-002
E = -193.165482818489
Variance = 1.13709922218907
PT norm = 0.243794174823978
PT2 = -0.250122005670570
rPT2 = -0.236089863080462
E+PT2 = -193.415604824160 +/- 2.028351414426437E-004
E+rPT2 = -193.401572681570 +/- 1.914558482877794E-004
-----
Energy components
=================
State 1
---------
Vnn = 156.890015661540
Ven = -762.957312718977
Vee = 219.790294652752
Vecp = 0.000000000000000E+000
T = 193.111519586196
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2680 -193.50835212
-0.2986 -193.50108921
-0.3321 -193.49022414
-0.3643 -193.48727769
-0.3883 -193.48627050
-0.4143 -193.48393899
-0.4320 -193.48551410
=========== ===================
* Number of unique alpha determinants 1085
* Number of unique beta determinants 1085
.. >>>>> [ RES MEM : 12.970600 GB ] [ VIRT MEM : 37.000099 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 324.701042 s ] [ CPU TIME: 4237.942090 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) 0.1011999696493149E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -193.1655589501 0.016811 0.128E-01
2 -193.2144344723 0.015477 0.225E-03
3 -193.2153140252 0.015569 0.157E-04
4 -193.2153609712 0.015426 0.250E-05
5 -193.2153652435 0.015435 0.311E-06
6 -193.2153659601 0.015417 0.267E-07
7 -193.2153660562 0.015410 0.253E-08
8 -193.2153660656 0.015407 0.280E-09
9 -193.2153660666 0.015407 0.352E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 12.979416 GB ] [ VIRT MEM : 37.180275 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 324.788943 s ] [ CPU TIME: 4244.153529 s ] <<<<< ..
.. >>>>> [ RES MEM : 12.979416 GB ] [ VIRT MEM : 37.180275 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 324.789341 s ] [ CPU TIME: 4244.182281 s ] <<<<< ..
* Energy of state 1 -193.2153660666312
* S^2 of state 1 0.1540694417387924E-01
* Saved determinants 5120
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.978951 GB ] [ VIRT MEM : 37.179356 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 328.141028 s ] [ CPU TIME: 4291.684551 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 12.978951 GB ] [ VIRT MEM : 37.179356 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 328.141436 s ] [ CPU TIME: 4291.713657 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 72
* pt2_n_tasks_max 1
* PT2 Energy denominator -193.2153660666312
.. >>>>> [ RES MEM : 12.979198 GB ] [ VIRT MEM : 37.179356 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 331.162029 s ] [ CPU TIME: 4333.833045 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 12.979198 GB ] [ VIRT MEM : 37.179356 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 331.162334 s ] [ CPU TIME: 4333.833298 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 72
* pt2_n_tasks_max 1
* Number of tasks 5120
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.6085514426231384E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -193.4278511010 0.532E-03 1.0245940165 0.0480920868 7.7394
18 -193.4273133270 0.194E-03 1.0213255790 0.0480048920 9.1839
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.046329 GB ] [ VIRT MEM : 37.239746 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 352.984763 s ] [ CPU TIME: 5084.054052 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 13.046329 GB ] [ VIRT MEM : 37.239746 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 352.985064 s ] [ CPU TIME: 5084.054302 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 72
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.6680414006480689
Summary at N_det = 5120
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.21536607
# PT2 -0.21197739 0.00019223
# rPT2 -0.20226668 0.00018342
#
# E+PT2 -193.42734346 0.00019223
# E+rPT2 -193.41763274 0.00018342
# ============ =============================
N_det = 5120
N_states = 1
* State 1
< S^2 > = 1.540694417387924E-002
E = -193.215366066631
Variance = 1.02152992123063
PT norm = 0.219110625669477
PT2 = -0.211977391197428
rPT2 = -0.202266676034524
E+PT2 = -193.427343457829 +/- 1.922282648731189E-004
E+rPT2 = -193.417632742666 +/- 1.834222600633721E-004
-----
Energy components
=================
State 1
---------
Vnn = 156.890015661540
Ven = -762.964821345102
Vee = 219.724256779060
Vecp = 0.000000000000000E+000
T = 193.135182837871
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2361 -193.51367382
-0.2680 -193.51136336
-0.2986 -193.50654158
-0.3321 -193.49848007
-0.3643 -193.49461419
-0.3883 -193.49265061
-0.4143 -193.49005061
=========== ===================
* Number of unique alpha determinants 2049
* Number of unique beta determinants 2049
.. >>>>> [ RES MEM : 13.046974 GB ] [ VIRT MEM : 37.239746 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 358.499864 s ] [ CPU TIME: 5160.480637 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) 0.1975796371698380E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -193.2153799234 0.015421 0.123E-01
2 -193.2644097137 0.013437 0.278E-03
3 -193.2654467561 0.014142 0.306E-04
4 -193.2655105547 0.014089 0.569E-05
5 -193.2655182571 0.014102 0.450E-06
6 -193.2655194877 0.014085 0.440E-07
7 -193.2655196661 0.014079 0.672E-08
8 -193.2655196939 0.014077 0.102E-08
9 -193.2655196978 0.014076 0.148E-09
10 -193.2655196984 0.014076 0.237E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 13.062450 GB ] [ VIRT MEM : 37.439411 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 358.733096 s ] [ CPU TIME: 5177.219877 s ] <<<<< ..
.. >>>>> [ RES MEM : 13.057549 GB ] [ VIRT MEM : 37.432522 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 358.734252 s ] [ CPU TIME: 5177.303934 s ] <<<<< ..
* Energy of state 1 -193.2655196983617
* S^2 of state 1 0.1407582126218943E-01
* Saved determinants 10240
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.054913 GB ] [ VIRT MEM : 37.432320 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 363.731279 s ] [ CPU TIME: 5210.701795 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 13.054913 GB ] [ VIRT MEM : 37.432320 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 363.731692 s ] [ CPU TIME: 5210.731973 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 85
* pt2_n_tasks_max 2
* PT2 Energy denominator -193.2655196983617
.. >>>>> [ RES MEM : 13.057350 GB ] [ VIRT MEM : 37.431587 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 366.391667 s ] [ CPU TIME: 5247.422203 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 13.057350 GB ] [ VIRT MEM : 37.431587 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 366.391977 s ] [ CPU TIME: 5247.422461 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 85
* pt2_n_tasks_max 2
* Number of tasks 10514
* Number of fragmented tasks 274
* Number of threads for PT2 72
* Memory (Gb) 0.1163440823554993
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -193.4396370129 0.211E-03 0.8993203678 0.0371731665 7.4941
8 -193.4398053357 0.318E-03 0.9004722703 0.0371939281 8.8408
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.198734 GB ] [ VIRT MEM : 37.565517 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 385.555027 s ] [ CPU TIME: 6003.924782 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 13.198734 GB ] [ VIRT MEM : 37.565517 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 385.555367 s ] [ CPU TIME: 6003.925072 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 85
* pt2_n_tasks_max 2
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.7312441625894742
Summary at N_det = 10240
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.26551970
# PT2 -0.17428564 0.00031836
# rPT2 -0.16803573 0.00030694
#
# E+PT2 -193.43980534 0.00031836
# E+rPT2 -193.43355543 0.00030694
# ============ =============================
N_det = 10240
N_states = 1
* State 1
< S^2 > = 1.407582126218943E-002
E = -193.265519698362
Variance = 0.900472270342362
PT norm = 0.192857273818349
PT2 = -0.174285637355589
rPT2 = -0.168035728555409
E+PT2 = -193.439805335717 +/- 3.183576500184679E-004
E+rPT2 = -193.433555426917 +/- 3.069412974799304E-004
-----
Energy components
=================
State 1
---------
Vnn = 156.890015661540
Ven = -762.981318228011
Vee = 219.661606291511
Vecp = 0.000000000000000E+000
T = 193.164176576598
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2023 -193.51171803
-0.2361 -193.51257844
-0.2680 -193.51171972
-0.2986 -193.50880786
-0.3321 -193.50318697
-0.3643 -193.49968007
-0.3883 -193.49756234
=========== ===================
* Number of unique alpha determinants 3822
* Number of unique beta determinants 3822
.. >>>>> [ RES MEM : 13.200569 GB ] [ VIRT MEM : 37.561611 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 394.984193 s ] [ CPU TIME: 6086.126291 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) 0.3857600316405296E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -193.2655356829 0.014076 0.111E-01
2 -193.3104036292 0.010838 0.277E-03
3 -193.3114323618 0.011252 0.367E-04
4 -193.3114992498 0.011191 0.609E-05
5 -193.3115078199 0.011209 0.492E-06
6 -193.3115090710 0.011208 0.370E-07
7 -193.3115092245 0.011211 0.533E-08
8 -193.3115092474 0.011211 0.898E-09
9 -193.3115092511 0.011211 0.140E-09
10 -193.3115092517 0.011210 0.217E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 13.228081 GB ] [ VIRT MEM : 37.680733 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 395.610172 s ] [ CPU TIME: 6131.068455 s ] <<<<< ..
.. >>>>> [ RES MEM : 13.208855 GB ] [ VIRT MEM : 37.657581 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 395.612894 s ] [ CPU TIME: 6131.265509 s ] <<<<< ..
* Energy of state 1 -193.3115092516575
* S^2 of state 1 0.1121012452099316E-01
* Saved determinants 20480
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.213696 GB ] [ VIRT MEM : 37.661491 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 398.009190 s ] [ CPU TIME: 6172.279271 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 13.213696 GB ] [ VIRT MEM : 37.661491 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 398.009626 s ] [ CPU TIME: 6172.311068 s ] <<<<< ..
* Number of selectors 20480
* Number of comb teeth 98
* pt2_n_tasks_max 3
* PT2 Energy denominator -193.3115092516575
.. >>>>> [ RES MEM : 13.211342 GB ] [ VIRT MEM : 37.657581 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 400.865250 s ] [ CPU TIME: 6209.074025 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 13.211342 GB ] [ VIRT MEM : 37.657581 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 400.865584 s ] [ CPU TIME: 6209.074307 s ] <<<<< ..
* Number of selectors 20480
* Number of comb teeth 98
* pt2_n_tasks_max 3
* Number of tasks 21132
* Number of fragmented tasks 326
* Number of threads for PT2 72
* Memory (Gb) 0.2272847950458527
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -193.4528309701 0.808E-03 0.7929633940 0.0279165152 10.8281
6 -193.4534657667 0.431E-03 0.7994707134 0.0279695074 11.8844
8 -193.4536097389 0.364E-03 0.8007085597 0.0279893643 13.3755
9 -193.4536301452 0.348E-03 0.8005589529 0.0279992579 14.3821
12 -193.4533478721 0.260E-03 0.7983500362 0.0279619460 15.6325
14 -193.4531078224 0.259E-03 0.7959955710 0.0279392445 18.8273
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.486679 GB ] [ VIRT MEM : 37.903881 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 429.148679 s ] [ CPU TIME: 7597.337470 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 13.486679 GB ] [ VIRT MEM : 37.903881 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 429.149045 s ] [ CPU TIME: 7597.337784 s ] <<<<< ..
* Number of selectors 20480
* Number of comb teeth 98
* pt2_n_tasks_max 3
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.7850418673371292
Summary at N_det = 20480
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.31150925
# PT2 -0.14163283 0.00018329
# rPT2 -0.13778204 0.00017831
#
# E+PT2 -193.45314209 0.00018329
# E+rPT2 -193.44929129 0.00017831
# ============ =============================
N_det = 20480
N_states = 1
* State 1
< S^2 > = 1.121012452099316E-002
E = -193.311509251658
Variance = 0.796012420056419
PT norm = 0.167177960228366
PT2 = -0.141632834891552
rPT2 = -0.137782037691395
E+PT2 = -193.453142086549 +/- 1.832885463182576E-004
E+rPT2 = -193.449291289349 +/- 1.783051890231530E-004
-----
Energy components
=================
State 1
---------
Vnn = 156.890015661540
Ven = -763.027850783262
Vee = 219.630150576537
Vecp = 0.000000000000000E+000
T = 193.196175293527
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1680 -193.52095591
-0.2023 -193.51654546
-0.2361 -193.51536839
-0.2680 -193.51412238
-0.2986 -193.51173861
-0.3321 -193.50738029
-0.3643 -193.50423334
=========== ===================
* Number of unique alpha determinants 7407
* Number of unique beta determinants 7404
.. >>>>> [ RES MEM : 13.489700 GB ] [ VIRT MEM : 37.903881 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 438.505956 s ] [ CPU TIME: 7711.252357 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) 0.7632729411125183E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -193.3115113828 0.011210 0.877E-02
2 -193.3481419026 0.007752 0.288E-03
3 -193.3490392292 0.008030 0.565E-04
4 -193.3491140030 0.008001 0.636E-05
5 -193.3491255860 0.008000 0.342E-06
6 -193.3491268658 0.007995 0.373E-07
7 -193.3491270145 0.007993 0.502E-08
8 -193.3491270350 0.007991 0.916E-09
9 -193.3491270388 0.007991 0.223E-09
10 -193.3491270397 0.007990 0.518E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 13.534008 GB ] [ VIRT MEM : 37.948750 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 440.380383 s ] [ CPU TIME: 7845.855273 s ] <<<<< ..
.. >>>>> [ RES MEM : 13.513950 GB ] [ VIRT MEM : 37.920910 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 440.383348 s ] [ CPU TIME: 7846.068671 s ] <<<<< ..
* Energy of state 1 -193.3491270397251
* S^2 of state 1 0.7990201852761421E-02
* Saved determinants 40960
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.499737 GB ] [ VIRT MEM : 37.906178 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 447.649154 s ] [ CPU TIME: 7901.065449 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 13.499737 GB ] [ VIRT MEM : 37.906178 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 447.649643 s ] [ CPU TIME: 7901.101457 s ] <<<<< ..
* Number of selectors 40960
* Number of comb teeth 100
* pt2_n_tasks_max 5
* PT2 Energy denominator -193.3491270397251
.. >>>>> [ RES MEM : 13.499168 GB ] [ VIRT MEM : 37.906178 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 450.677962 s ] [ CPU TIME: 7944.221022 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 13.499168 GB ] [ VIRT MEM : 37.906178 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 450.678369 s ] [ CPU TIME: 7944.221373 s ] <<<<< ..
* Number of selectors 40960
* Number of comb teeth 100
* pt2_n_tasks_max 5
* Number of tasks 49101
* Number of fragmented tasks 7004
* Number of threads for PT2 72
* Memory (Gb) 0.4491655051708222
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -193.4655963652 0.852E-03 0.7126203994 0.0209564245 12.9307
5 -193.4653098551 0.114E-02 0.7098250531 0.0209306558 14.8368
6 -193.4651125215 0.968E-03 0.7081049769 0.0209058366 16.3369
8 -193.4648263174 0.655E-03 0.7060371378 0.0208640264 18.9819
9 -193.4646043023 0.644E-03 0.7049882246 0.0208255796 20.1785
11 -193.4645112804 0.518E-03 0.7041503240 0.0208152593 21.6649
12 -193.4646623504 0.520E-03 0.7055489331 0.0208311571 24.7307
15 -193.4647408125 0.434E-03 0.7068240846 0.0208290248 26.7809
18 -193.4648603379 0.429E-03 0.7081549281 0.0208383679 29.2899
20 -193.4648595270 0.372E-03 0.7082090489 0.0208371666 30.7259
23 -193.4651153302 0.375E-03 0.7100999524 0.0208734326 32.2099
25 -193.4651754552 0.376E-03 0.7103245382 0.0208862410 34.1749
27 -193.4651443881 0.343E-03 0.7100577142 0.0208819571 36.2406
29 -193.4651665036 0.326E-03 0.7103534865 0.0208822235 39.1289
32 -193.4651382380 0.260E-03 0.7103341707 0.0208744978 41.2260
34 -193.4651119875 0.249E-03 0.7102195716 0.0208691991 42.3579
35 -193.4651316323 0.225E-03 0.7104387449 0.0208704299 43.6400
37 -193.4651091154 0.222E-03 0.7101356950 0.0208695873 44.7602
40 -193.4651984991 0.212E-03 0.7108715985 0.0208807401 46.3570
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.741585 GB ] [ VIRT MEM : 38.086956 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 507.769494 s ] [ CPU TIME: 11404.950324 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 13.741585 GB ] [ VIRT MEM : 38.086956 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 507.769890 s ] [ CPU TIME: 11404.950666 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 0.8262848435113317
Summary at N_det = 40960
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.34912704
# PT2 -0.11607146 0.00021165
# rPT2 -0.11369737 0.00020732
#
# E+PT2 -193.46519850 0.00021165
# E+rPT2 -193.46282441 0.00020732
# ============ =============================
N_det = 40960
N_states = 1
* State 1
< S^2 > = 7.990201852761421E-003
E = -193.349127039725
Variance = 0.710871598506054
PT norm = 0.144501695827868
PT2 = -0.116071459344518
rPT2 = -0.113697374027719
E+PT2 = -193.465198499070 +/- 2.116455089734973E-004
E+rPT2 = -193.462824413753 +/- 2.073165852392912E-004
-----
Energy components
=================
State 1
---------
Vnn = 156.890015661540
Ven = -763.029658054121
Vee = 219.579441716180
Vecp = 0.000000000000000E+000
T = 193.211073636676
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1378 -193.52671074
-0.1680 -193.52377142
-0.2023 -193.52005079
-0.2361 -193.51829126
-0.2680 -193.51680818
-0.2986 -193.51465575
-0.3321 -193.51103469
=========== ===================
* Number of unique alpha determinants 13965
* Number of unique beta determinants 13967
.. >>>>> [ RES MEM : 13.744724 GB ] [ VIRT MEM : 38.086956 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 514.480524 s ] [ CPU TIME: 11541.666894 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) 0.1500278413295746
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -193.3491277331 0.007990 0.632E-02
2 -193.3768068043 0.004961 0.253E-03
3 -193.3775670230 0.005106 0.516E-04
4 -193.3776382248 0.005104 0.597E-05
5 -193.3776503129 0.005112 0.357E-06
6 -193.3776517425 0.005115 0.425E-07
7 -193.3776519194 0.005117 0.633E-08
8 -193.3776519458 0.005117 0.115E-08
9 -193.3776519504 0.005117 0.245E-09
10 -193.3776519513 0.005117 0.505E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 13.826389 GB ] [ VIRT MEM : 38.185680 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 520.354892 s ] [ CPU TIME: 11963.554907 s ] <<<<< ..
.. >>>>> [ RES MEM : 13.786320 GB ] [ VIRT MEM : 38.130009 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 520.360577 s ] [ CPU TIME: 11963.963653 s ] <<<<< ..
* Energy of state 1 -193.3776519513310
* S^2 of state 1 0.5117382385374469E-02
* Saved determinants 81920
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.756268 GB ] [ VIRT MEM : 38.094814 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 524.564493 s ] [ CPU TIME: 12030.893631 s ] <<<<< ..
* Number of generators 81920
.. >>>>> [ RES MEM : 13.756268 GB ] [ VIRT MEM : 38.094814 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 524.565073 s ] [ CPU TIME: 12030.935692 s ] <<<<< ..
* Number of selectors 81920
* Number of comb teeth 100
* pt2_n_tasks_max 9
* PT2 Energy denominator -193.3776519513310
.. >>>>> [ RES MEM : 13.765472 GB ] [ VIRT MEM : 38.104603 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 527.241689 s ] [ CPU TIME: 12068.559174 s ] <<<<< ..
* Number of generators 81920
.. >>>>> [ RES MEM : 13.765472 GB ] [ VIRT MEM : 38.104603 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 527.242178 s ] [ CPU TIME: 12068.559605 s ] <<<<< ..
* Number of selectors 81920
* Number of comb teeth 100
* pt2_n_tasks_max 9
* Number of tasks 103006
* Number of fragmented tasks 9331
* Number of threads for PT2 72
* Memory (Gb) 0.8929268062114716
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -193.4740248020 0.158E-02 0.6356726035 0.0158215288 19.0280
4 -193.4739848226 0.102E-02 0.6360198596 0.0158066940 20.8500
5 -193.4746105277 0.977E-03 0.6419103755 0.0158778489 24.9990
7 -193.4752793719 0.824E-03 0.6475430604 0.0159622113 29.7575
9 -193.4752126603 0.703E-03 0.6463123393 0.0159663053 34.1311
12 -193.4750472532 0.564E-03 0.6434228654 0.0159707355 36.7015
13 -193.4750391187 0.510E-03 0.6437477696 0.0159621190 39.6683
14 -193.4751295756 0.481E-03 0.6445509961 0.0159715275 41.2569
15 -193.4751178738 0.447E-03 0.6443491987 0.0159720798 42.5580
18 -193.4752853793 0.394E-03 0.6454729896 0.0159972364 46.4301
20 -193.4751746143 0.378E-03 0.6447974536 0.0159781219 51.7940
24 -193.4752097944 0.298E-03 0.6452864249 0.0159780734 53.2218
27 -193.4752287180 0.276E-03 0.6453450962 0.0159813504 58.0912
28 -193.4752346975 0.257E-03 0.6455166735 0.0159799312 59.7278
30 -193.4754006943 0.264E-03 0.6469969115 0.0159996258 63.4040
32 -193.4754724006 0.253E-03 0.6477969542 0.0160049388 64.7300
33 -193.4754620807 0.245E-03 0.6476294282 0.0160051453 68.3790
35 -193.4755380821 0.242E-03 0.6482882169 0.0160137148 69.5240
37 -193.4753846628 0.232E-03 0.6468817323 0.0159971036 70.8410
38 -193.4753257216 0.223E-03 0.6463705980 0.0159901915 72.1473
40 -193.4753322583 0.212E-03 0.6461690732 0.0159954069 73.9270
41 -193.4753052294 0.219E-03 0.6460027838 0.0159912208 75.1700
42 -193.4753080944 0.213E-03 0.6459895111 0.0159920343 78.8781
45 -193.4752488803 0.204E-03 0.6454625699 0.0159852151 80.2750
47 -193.4752625686 0.196E-03 0.6456454830 0.0159857606 81.8040
49 -193.4752794553 0.179E-03 0.6458578242 0.0159866329 82.9789
50 -193.4753147708 0.179E-03 0.6460386872 0.0159929414 84.6600
51 -193.4752679787 0.167E-03 0.6457671814 0.0159853044 87.1651
53 -193.4751889760 0.171E-03 0.6451394612 0.0159748511 88.6941
55 -193.4751121567 0.170E-03 0.6445569573 0.0159642538 90.1768
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 14.643208 GB ] [ VIRT MEM : 38.883694 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 627.059321 s ] [ CPU TIME: 18621.885003 s ] <<<<< ..
* Number of generators 81920
.. >>>>> [ RES MEM : 14.643208 GB ] [ VIRT MEM : 38.883694 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 627.059798 s ] [ CPU TIME: 18621.885426 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 0.8558900476499590
Summary at N_det = 81920
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.37765195
# PT2 -0.09739044 0.00017422
# rPT2 -0.09586095 0.00017148
#
# E+PT2 -193.47504239 0.00017422
# E+rPT2 -193.47351290 0.00017148
# ============ =============================
N_det = 81920
N_states = 1
* State 1
< S^2 > = 5.117382385374469E-003
E = -193.377651951331
Variance = 0.643989491603922
PT norm = 0.126314477687840
PT2 = -9.739044274800696E-002
rPT2 = -9.586094803218159E-002
E+PT2 = -193.475042394079 +/- 1.742161414690672E-004
E+rPT2 = -193.473512899363 +/- 1.714801166572909E-004
-----
Energy components
=================
State 1
---------
Vnn = 156.890015661540
Ven = -763.026751828323
Vee = 219.534797884757
Vecp = 0.000000000000000E+000
T = 193.224286330694
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1137 -193.53095761
-0.1378 -193.52866859
-0.1680 -193.52598307
-0.2023 -193.52270411
-0.2361 -193.52078675
-0.2680 -193.51921761
-0.2986 -193.51722171
=========== ===================
* Number of unique beta determinants 27078
* Number of unique alpha determinants 27127
.. >>>>> [ RES MEM : 14.661098 GB ] [ VIRT MEM : 38.886662 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 644.701534 s ] [ CPU TIME: 18871.847361 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) 0.2975471019744873
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -193.3776529650 0.005117 0.409E-02
2 -193.3967902219 0.003248 0.214E-03
3 -193.3973938792 0.003290 0.490E-04
4 -193.3974632842 0.003268 0.599E-05
5 -193.3974771374 0.003251 0.455E-06
6 -193.3974791530 0.003246 0.785E-07
7 -193.3974795306 0.003245 0.196E-07
8 -193.3974796269 0.003243 0.492E-08
9 -193.3974796479 0.003243 0.113E-08
10 -193.3974796521 0.003242 0.230E-09
11 -193.3974796531 0.003242 0.488E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 14.861095 GB ] [ VIRT MEM : 39.110329 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 738.662259 s ] [ CPU TIME: 20644.527310 s ] <<<<< ..
.. >>>>> [ RES MEM : 14.773277 GB ] [ VIRT MEM : 38.999481 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 738.675821 s ] [ CPU TIME: 20645.501561 s ] <<<<< ..
* Energy of state 1 -193.3974796530712
* S^2 of state 1 0.3242364610454774E-02
* Saved determinants 163840
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 14.701359 GB ] [ VIRT MEM : 38.925747 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 743.159952 s ] [ CPU TIME: 20729.743121 s ] <<<<< ..
* Number of generators 163838
.. >>>>> [ RES MEM : 14.701359 GB ] [ VIRT MEM : 38.925747 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 743.160750 s ] [ CPU TIME: 20729.800712 s ] <<<<< ..
* Number of selectors 163838
* Number of comb teeth 100
* pt2_n_tasks_max 17
* PT2 Energy denominator -193.3974796530712
.. >>>>> [ RES MEM : 14.724518 GB ] [ VIRT MEM : 38.946262 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 745.869050 s ] [ CPU TIME: 20769.411751 s ] <<<<< ..
* Number of generators 163838
.. >>>>> [ RES MEM : 14.724518 GB ] [ VIRT MEM : 38.946262 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 745.869725 s ] [ CPU TIME: 20769.412368 s ] <<<<< ..
* Number of selectors 163838
* Number of comb teeth 100
* pt2_n_tasks_max 17
* Number of tasks 203542
* Number of fragmented tasks 11419
* Number of threads for PT2 72
* Memory (Gb) 1.780449354127049
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -193.4835700711 0.344E-02 0.6045092802 0.0130035732 33.5335
4 -193.4830883024 0.232E-02 0.6006633605 0.0129435896 40.6765
6 -193.4828154495 0.132E-02 0.5984389890 0.0129085321 45.8105
7 -193.4824141433 0.119E-02 0.5953963683 0.0128513080 48.7606
8 -193.4825600046 0.104E-02 0.5969531503 0.0128661013 52.2575
9 -193.4825133396 0.942E-03 0.5969436176 0.0128501503 57.7985
10 -193.4825426319 0.801E-03 0.5971137485 0.0128549517 61.0998
13 -193.4827708117 0.532E-03 0.5987165063 0.0128912922 66.7086
14 -193.4828648709 0.501E-03 0.5996882485 0.0128990779 69.9156
15 -193.4828647147 0.482E-03 0.5995900985 0.0129005588 72.2009
17 -193.4829514799 0.408E-03 0.6004764316 0.0129077264 74.6227
19 -193.4829358840 0.365E-03 0.6005570256 0.0129034654 78.4855
20 -193.4828886073 0.337E-03 0.6001433684 0.0128980378 82.0421
22 -193.4827669013 0.317E-03 0.5989246267 0.0128859351 83.6575
23 -193.4826878896 0.307E-03 0.5979429465 0.0128820427 88.8805
24 -193.4825884533 0.310E-03 0.5969960659 0.0128720583 91.9528
27 -193.4825014545 0.285E-03 0.5962959218 0.0128614603 95.7245
28 -193.4825575730 0.281E-03 0.5966655203 0.0128700901 99.8164
29 -193.4826895358 0.257E-03 0.5977332914 0.0128863836 101.7576
30 -193.4826379260 0.253E-03 0.5974008558 0.0128782866 106.2045
32 -193.4825027899 0.235E-03 0.5960364921 0.0128667151 109.3285
34 -193.4825253998 0.221E-03 0.5962391624 0.0128693809 112.6021
35 -193.4825322157 0.215E-03 0.5963423350 0.0128696443 116.3195
37 -193.4825379027 0.204E-03 0.5963179344 0.0128724986 117.6675
38 -193.4826799991 0.245E-03 0.5974778042 0.0128901772 120.6625
41 -193.4825474914 0.214E-03 0.5963943187 0.0128725350 122.8518
42 -193.4825549881 0.209E-03 0.5964387832 0.0128736250 130.0501
44 -193.4825319879 0.212E-03 0.5962015661 0.0128718595 133.8248
47 -193.4825183143 0.205E-03 0.5962437838 0.0128676758 137.1366
50 -193.4824658386 0.186E-03 0.5959440640 0.0128582505 141.1096
51 -193.4824497396 0.183E-03 0.5957683226 0.0128569789 144.1826
53 -193.4824478835 0.178E-03 0.5959160449 0.0128539809 146.5286
55 -193.4824917139 0.175E-03 0.5959257778 0.0128659360 150.2781
58 -193.4824598922 0.167E-03 0.5956309669 0.0128626719 151.8885
60 -193.4824389489 0.154E-03 0.5954720996 0.0128595578 155.9766
63 -193.4824549004 0.148E-03 0.5956137165 0.0128614439 159.1793
68 -193.4825010690 0.134E-03 0.5959455610 0.0128683622 163.8913
71 -193.4824639462 0.123E-03 0.5955897361 0.0128644126 165.6957
73 -193.4824613544 0.120E-03 0.5955338743 0.0128643908 168.7010
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 15.574169 GB ] [ VIRT MEM : 39.504124 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 923.939770 s ] [ CPU TIME: 32909.434175 s ] <<<<< ..
* Number of generators 163838
.. >>>>> [ RES MEM : 15.574169 GB ] [ VIRT MEM : 39.504124 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 923.940463 s ] [ CPU TIME: 32909.434811 s ] <<<<< ..
* Number of selectors 163838
* 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 0.8753423582420156
Summary at N_det = 163840
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.39747965
# PT2 -0.08498170 0.00011976
# rPT2 -0.08390235 0.00011824
#
# E+PT2 -193.48246135 0.00011976
# E+rPT2 -193.48138200 0.00011824
# ============ =============================
N_det = 163840
N_states = 1
* State 1
< S^2 > = 3.242364610454774E-003
E = -193.397479653071
Variance = 0.595533874339943
PT norm = 0.113421297839850
PT2 = -8.498170131972677E-002
rPT2 = -8.390234871649151E-002
E+PT2 = -193.482461354391 +/- 1.197625771206133E-004
E+rPT2 = -193.481382001788 +/- 1.182414726077846E-004
-----
Energy components
=================
State 1
---------
Vnn = 156.890015661540
Ven = -763.006220739907
Vee = 219.489469348238
Vecp = 0.000000000000000E+000
T = 193.229256077058
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0959 -193.53659216
-0.1137 -193.53332027
-0.1378 -193.53069348
-0.1680 -193.52799709
-0.2023 -193.52492587
-0.2361 -193.52294654
-0.2680 -193.52134053
=========== ===================
* Number of unique beta determinants 52913
* Number of unique alpha determinants 52985
.. >>>>> [ RES MEM : 15.629681 GB ] [ VIRT MEM : 39.534897 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 951.832321 s ] [ CPU TIME: 33524.061772 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) 0.5912208035588264
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -193.3974798592 0.003242 0.246E-02
2 -193.4099119176 0.002215 0.151E-03
3 -193.4103298960 0.002261 0.354E-04
4 -193.4103835710 0.002258 0.484E-05
5 -193.4103954330 0.002246 0.447E-06
6 -193.4103975242 0.002244 0.991E-07
7 -193.4103980391 0.002244 0.296E-07
8 -193.4103981865 0.002244 0.722E-08
9 -193.4103982163 0.002244 0.139E-08
10 -193.4103982218 0.002244 0.270E-09
11 -193.4103982230 0.002244 0.605E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 15.576988 GB ] [ VIRT MEM : 39.525913 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1095.301998 s ] [ CPU TIME: 38813.576083 s ] <<<<< ..
.. >>>>> [ RES MEM : 15.254803 GB ] [ VIRT MEM : 39.158226 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1095.383765 s ] [ CPU TIME: 38819.448605 s ] <<<<< ..
* Energy of state 1 -193.4103982229980
* S^2 of state 1 0.2244405760021705E-02
* Saved determinants 327680
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 15.255341 GB ] [ VIRT MEM : 39.155807 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1106.208923 s ] [ CPU TIME: 38929.960770 s ] <<<<< ..
* Number of generators 327664
.. >>>>> [ RES MEM : 15.255341 GB ] [ VIRT MEM : 39.155807 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1106.210101 s ] [ CPU TIME: 38930.043782 s ] <<<<< ..
* Number of selectors 327664
* Number of comb teeth 100
* pt2_n_tasks_max 33
* PT2 Energy denominator -193.4103982229980
.. >>>>> [ RES MEM : 15.245293 GB ] [ VIRT MEM : 39.136555 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1108.985748 s ] [ CPU TIME: 38973.480428 s ] <<<<< ..
* Number of generators 327664
.. >>>>> [ RES MEM : 15.245293 GB ] [ VIRT MEM : 39.136555 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1108.986765 s ] [ CPU TIME: 38973.481385 s ] <<<<< ..
* Number of selectors 327664
* Number of comb teeth 100
* pt2_n_tasks_max 33
* Number of tasks 391860
* Number of fragmented tasks 13053
* Number of threads for PT2 72
* Memory (Gb) 3.555494179129600
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -193.4863554368 0.136E-02 0.5492280361 0.0109480547 70.2850
4 -193.4873469088 0.153E-02 0.5575897244 0.0110687572 73.8237
5 -193.4872942717 0.121E-02 0.5579631598 0.0110475175 79.5068
6 -193.4877291906 0.106E-02 0.5623538887 0.0110848248 86.6398
7 -193.4876090549 0.927E-03 0.5612585557 0.0110705881 92.7216
8 -193.4873946440 0.772E-03 0.5602297874 0.0110287165 99.2999
9 -193.4875169690 0.652E-03 0.5604929500 0.0110551356 113.4386
12 -193.4882216101 0.661E-03 0.5668168641 0.0111380377 115.4444
13 -193.4882697698 0.609E-03 0.5672386066 0.0111463035 120.1310
15 -193.4882204946 0.529E-03 0.5663645592 0.0111463495 124.4606
17 -193.4881134487 0.479E-03 0.5653113875 0.0111333806 135.0067
18 -193.4881495327 0.452E-03 0.5657683132 0.0111351962 143.3026
19 -193.4880181433 0.448E-03 0.5649457691 0.0111156060 145.2240
20 -193.4879272185 0.415E-03 0.5642793055 0.0111034060 152.4639
25 -193.4880102199 0.356E-03 0.5659442676 0.0110968737 163.3567
27 -193.4879192064 0.339E-03 0.5646068597 0.0110957328 172.0466
28 -193.4879862403 0.333E-03 0.5651532495 0.0111047849 181.4046
30 -193.4880499822 0.327E-03 0.5658405577 0.0111098350 186.8275
34 -193.4878334985 0.328E-03 0.5636555340 0.0110890390 198.0746
36 -193.4878719557 0.326E-03 0.5637987194 0.0110966908 203.0888
37 -193.4879286736 0.322E-03 0.5642800548 0.0111034996 207.1522
40 -193.4881074471 0.311E-03 0.5659072387 0.0111239477 211.5636
41 -193.4880891802 0.282E-03 0.5656493513 0.0111230741 217.4926
42 -193.4880766436 0.276E-03 0.5656071338 0.0111200821 226.2097
43 -193.4881307201 0.275E-03 0.5659974131 0.0111275682 237.9587
48 -193.4881215660 0.260E-03 0.5660711967 0.0111237358 239.2436
50 -193.4881151245 0.249E-03 0.5660450596 0.0111225031 245.9706
54 -193.4881641785 0.242E-03 0.5667223462 0.0111252343 254.4516
55 -193.4881489812 0.238E-03 0.5665382999 0.0111243489 256.5606
56 -193.4881899801 0.237E-03 0.5669188358 0.0111287181 257.5707
58 -193.4881878432 0.234E-03 0.5669812063 0.0111273532 259.1620
59 -193.4882062685 0.231E-03 0.5671513605 0.0111291156 261.1126
60 -193.4882398322 0.229E-03 0.5672773398 0.0111356857 263.3326
61 -193.4882195467 0.226E-03 0.5671531188 0.0111324189 266.1326
63 -193.4881907034 0.220E-03 0.5668978469 0.0111292609 275.2696
65 -193.4881977667 0.215E-03 0.5669196332 0.0111306362 282.8971
71 -193.4882453100 0.195E-03 0.5674211668 0.0111352275 287.1938
74 -193.4882263375 0.191E-03 0.5672926278 0.0111323121 291.9356
77 -193.4882352816 0.183E-03 0.5673607021 0.0111330307 301.9236
80 -193.4882172195 0.178E-03 0.5671598626 0.0111316043 303.6786
81 -193.4881909145 0.177E-03 0.5669665386 0.0111278505 308.3507
83 -193.4881720084 0.174E-03 0.5668034441 0.0111259829 319.8503
87 -193.4881587870 0.169E-03 0.5666447453 0.0111255518 324.7289
88 -193.4880702547 0.169E-03 0.5661176243 0.0111108967 326.6226
92 -193.4880884112 0.161E-03 0.5662073368 0.0111141286 332.3874
94 -193.4880651579 0.162E-03 0.5660191489 0.0111113735 337.9788
98 -193.4880829973 0.158E-03 0.5660696328 0.0111151725 341.6923
101 -193.4880718517 0.155E-03 0.5659297501 0.0111144189 344.4036
102 -193.4880942240 0.155E-03 0.5661364759 0.0111167304 345.6090
103 -193.4880940858 0.153E-03 0.5661279683 0.0111169998 354.0828
107 -193.4880711145 0.144E-03 0.5658644445 0.0111152595 361.1936
111 -193.4880892922 0.141E-03 0.5660630225 0.0111167561 366.6541
114 -193.4880639629 0.140E-03 0.5658081892 0.0111142171 375.0301
119 -193.4879812907 0.127E-03 0.5650498422 0.0111054583 377.0892
120 -193.4879899695 0.126E-03 0.5651214183 0.0111065292 386.8009
122 -193.4880078014 0.126E-03 0.5653488220 0.0111075055 391.1232
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 15.673145 GB ] [ VIRT MEM : 39.210739 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1510.967071 s ] [ CPU TIME: 67083.404219 s ] <<<<< ..
* Number of generators 327664
.. >>>>> [ RES MEM : 15.673145 GB ] [ VIRT MEM : 39.210739 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1510.968124 s ] [ CPU TIME: 67083.405210 s ] <<<<< ..
* Number of selectors 327664
* 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 0.8869256103270972
Summary at N_det = 327680
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.41039822
# PT2 -0.07761176 0.00012509
# rPT2 -0.07675915 0.00012372
#
# E+PT2 -193.48800998 0.00012509
# E+rPT2 -193.48715737 0.00012372
# ============ =============================
N_det = 327680
N_states = 1
* State 1
< S^2 > = 2.244405760021705E-003
E = -193.410398222998
Variance = 0.565371628897887
PT norm = 0.105392814008755
PT2 = -7.761175880616338E-002
rPT2 = -7.675914544922825E-002
E+PT2 = -193.488009981804 +/- 1.250921128906907E-004
E+rPT2 = -193.487157368447 +/- 1.237178983652318E-004
-----
Energy components
=================
State 1
---------
Vnn = 156.890015661540
Ven = -762.985098130130
Vee = 219.454293594239
Vecp = 0.000000000000000E+000
T = 193.230390651353
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0839 -193.54921807
-0.0959 -193.54126654
-0.1137 -193.53650941
-0.1378 -193.53316620
-0.1680 -193.53018527
-0.2023 -193.52709884
-0.2361 -193.52502660
=========== ===================
* Number of unique beta determinants 101558
* Number of unique alpha determinants 101137
.. >>>>> [ RES MEM : 15.740944 GB ] [ VIRT MEM : 39.229252 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1553.693893 s ] [ CPU TIME: 68859.401904 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) 1.169283296912909
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -193.4103982413 0.002244 0.133E-02
2 -193.4176062206 0.001813 0.884E-04
3 -193.4178783641 0.001862 0.203E-04
4 -193.4179132554 0.001861 0.378E-05
5 -193.4179219547 0.001850 0.350E-06
6 -193.4179237081 0.001850 0.883E-07
7 -193.4179242040 0.001853 0.283E-07
8 -193.4179243522 0.001854 0.721E-08
9 -193.4179243846 0.001854 0.154E-08
10 -193.4179243912 0.001854 0.343E-09
11 -193.4179243927 0.001854 0.871E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 16.347771 GB ] [ VIRT MEM : 39.928555 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1874.484223 s ] [ CPU TIME: 86444.453419 s ] <<<<< ..
.. >>>>> [ RES MEM : 15.703445 GB ] [ VIRT MEM : 39.194656 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1874.559119 s ] [ CPU TIME: 86448.931988 s ] <<<<< ..
* Energy of state 1 -193.4179243927348
* S^2 of state 1 0.1854188501325955E-02
* Saved determinants 655360
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 15.581776 GB ] [ VIRT MEM : 39.067059 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1884.675430 s ] [ CPU TIME: 86615.926424 s ] <<<<< ..
* Number of generators 655328
.. >>>>> [ RES MEM : 15.581776 GB ] [ VIRT MEM : 39.067059 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1884.677298 s ] [ CPU TIME: 86616.060821 s ] <<<<< ..
* Number of selectors 655328
* Number of comb teeth 100
* pt2_n_tasks_max 66
* PT2 Energy denominator -193.4179243927348
.. >>>>> [ RES MEM : 15.711491 GB ] [ VIRT MEM : 39.183250 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1887.614473 s ] [ CPU TIME: 86668.158146 s ] <<<<< ..
* Number of generators 655328
.. >>>>> [ RES MEM : 15.711491 GB ] [ VIRT MEM : 39.183250 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1887.616170 s ] [ CPU TIME: 86668.159783 s ] <<<<< ..
* Number of selectors 655328
* Number of comb teeth 100
* pt2_n_tasks_max 66
* Number of tasks 781093
* Number of fragmented tasks 14329
* Number of threads for PT2 72
* Memory (Gb) 7.105620930194855
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -193.4897794784 0.990E-03 0.5314421509 0.0100059842 131.2995
4 -193.4905289814 0.117E-02 0.5369747856 0.0101054340 160.0540
5 -193.4906319244 0.869E-03 0.5366916161 0.0101420334 169.2365
6 -193.4909642137 0.773E-03 0.5397682533 0.0101818156 183.6495
7 -193.4910660089 0.666E-03 0.5415375995 0.0101759313 198.8755
8 -193.4910540681 0.556E-03 0.5419619720 0.0101665051 211.8735
10 -193.4917770054 0.693E-03 0.5484901845 0.0102483064 228.8205
12 -193.4914455897 0.639E-03 0.5458250790 0.0102057773 238.7015
13 -193.4912477936 0.545E-03 0.5447649494 0.0101715458 247.8088
14 -193.4913985737 0.527E-03 0.5460000162 0.0101903440 260.7096
17 -193.4917381313 0.468E-03 0.5484663254 0.0102398680 274.8195
19 -193.4916457835 0.431E-03 0.5480185612 0.0102227865 284.4315
20 -193.4916590446 0.409E-03 0.5485709573 0.0102180106 309.7895
24 -193.4917495093 0.366E-03 0.5495444625 0.0102268345 317.0725
25 -193.4916577267 0.362E-03 0.5486097534 0.0102181826 322.9705
26 -193.4915123407 0.350E-03 0.5477119793 0.0101945159 325.1475
27 -193.4915225757 0.337E-03 0.5482638557 0.0101895430 332.3540
28 -193.4915609833 0.327E-03 0.5487966347 0.0101906289 343.6745
29 -193.4916192613 0.285E-03 0.5493376254 0.0101964747 366.0035
32 -193.4916668419 0.293E-03 0.5500502019 0.0101974088 382.1105
33 -193.4916669181 0.284E-03 0.5501725283 0.0101947665 392.0343
34 -193.4916267226 0.285E-03 0.5499657969 0.0101886572 404.3725
36 -193.4917950062 0.290E-03 0.5512109892 0.0102116338 413.7085
38 -193.4917113108 0.286E-03 0.5504770344 0.0102012679 418.7795
39 -193.4918086479 0.275E-03 0.5511790650 0.0102150328 421.4335
41 -193.4917695410 0.264E-03 0.5507731026 0.0102112791 432.5305
42 -193.4917612838 0.263E-03 0.5506793726 0.0102101486 446.5375
44 -193.4916989071 0.254E-03 0.5501575733 0.0102020485 455.7738
45 -193.4917030677 0.248E-03 0.5502519893 0.0102013175 464.8432
49 -193.4917608361 0.243E-03 0.5507872610 0.0102078818 480.7835
50 -193.4917793837 0.239E-03 0.5509371007 0.0102103257 490.1745
51 -193.4918111661 0.237E-03 0.5512431280 0.0102134257 497.0285
58 -193.4917506371 0.207E-03 0.5503674316 0.0102117950 509.5785
59 -193.4917445739 0.203E-03 0.5502992408 0.0102113211 516.2531
60 -193.4917235080 0.201E-03 0.5500844430 0.0102090703 545.0545
63 -193.4916603963 0.197E-03 0.5495605311 0.0102011100 566.9165
71 -193.4915799867 0.175E-03 0.5489260100 0.0101903673 574.8717
76 -193.4915725826 0.172E-03 0.5489459222 0.0101881507 577.4235
77 -193.4916107901 0.166E-03 0.5493300727 0.0101921785 585.3385
79 -193.4916382313 0.165E-03 0.5494798005 0.0101966741 593.9315
82 -193.4916206845 0.160E-03 0.5493123818 0.0101950651 597.6937
85 -193.4915661665 0.162E-03 0.5489133790 0.0101874237 625.9005
86 -193.4914681027 0.159E-03 0.5481821521 0.0101745594 633.9507
89 -193.4914607872 0.155E-03 0.5481243538 0.0101736694 639.0673
91 -193.4914727278 0.152E-03 0.5481899292 0.0101756432 650.2484
96 -193.4914182402 0.147E-03 0.5475765290 0.0101712914 662.4755
97 -193.4913796694 0.143E-03 0.5471905166 0.0101675489 665.1614
101 -193.4913927936 0.141E-03 0.5472545110 0.0101702192 676.0697
105 -193.4913825639 0.137E-03 0.5470893140 0.0101702426 690.1730
107 -193.4913822848 0.134E-03 0.5471271333 0.0101695452 697.0352
111 -193.4913992869 0.128E-03 0.5472417248 0.0101720293 715.3194
112 -193.4914138462 0.128E-03 0.5473575156 0.0101741362 717.7254
113 -193.4914227489 0.127E-03 0.5474433359 0.0101749369 726.3963
115 -193.4914388403 0.125E-03 0.5476179045 0.0101763898 729.8496
119 -193.4914488684 0.123E-03 0.5476926256 0.0101779098 748.4163
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 16.311028 GB ] [ VIRT MEM : 39.202560 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2647.589054 s ] [ CPU TIME: 140408.376534 s ] <<<<< ..
* Number of generators 655328
.. >>>>> [ RES MEM : 16.311028 GB ] [ VIRT MEM : 39.202560 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2647.590806 s ] [ CPU TIME: 140408.378222 s ] <<<<< ..
* Number of selectors 655328
* 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 0.8933397743420294
Summary at N_det = 655360
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.41792439
# PT2 -0.07352448 0.00012274
# rPT2 -0.07278369 0.00012150
#
# E+PT2 -193.49144887 0.00012274
# E+rPT2 -193.49070808 0.00012150
# ============ =============================
N_det = 655360
N_states = 1
* State 1
< S^2 > = 1.854188501325955E-003
E = -193.417924392735
Variance = 0.547692625568784
PT norm = 0.100885627457787
PT2 = -7.352447564814747E-002
rPT2 = -7.278368981628089E-002
E+PT2 = -193.491448868383 +/- 1.227355698995505E-004
E+rPT2 = -193.490708082551 +/- 1.214989643957893E-004
-----
Energy components
=================
State 1
---------
Vnn = 156.890015661540
Ven = -762.966873405190
Vee = 219.428573315439
Vecp = 0.000000000000000E+000
T = 193.230360035476
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0768 -193.55571549
-0.0839 -193.55140553
-0.0959 -193.54409515
-0.1137 -193.53889175
-0.1378 -193.53517247
-0.1680 -193.53200598
-0.2023 -193.52889948
=========== ===================
* Number of unique beta determinants 195577
* Number of unique alpha determinants 195844
.. >>>>> [ RES MEM : 16.567673 GB ] [ VIRT MEM : 39.512566 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2728.770286 s ] [ CPU TIME: 145348.857167 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) 2.316959399729967
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -193.4179243966 0.001854 0.615E-03
2 -193.4218032733 0.001887 0.446E-04
3 -193.4219399957 0.001945 0.994E-05
4 -193.4219569652 0.001951 0.170E-05
5 -193.4219610727 0.001944 0.150E-06
6 -193.4219618278 0.001944 0.318E-07
7 -193.4219620019 0.001946 0.952E-08
8 -193.4219620527 0.001948 0.265E-08
9 -193.4219620648 0.001948 0.623E-09
10 -193.4219620675 0.001948 0.145E-09
11 -193.4219620682 0.001948 0.363E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 17.077751 GB ] [ VIRT MEM : 40.197697 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3539.242374 s ] [ CPU TIME: 197274.937538 s ] <<<<< ..
.. >>>>> [ RES MEM : 15.788803 GB ] [ VIRT MEM : 38.731377 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3539.403724 s ] [ CPU TIME: 197281.272796 s ] <<<<< ..
* Energy of state 1 -193.4219620681954
* S^2 of state 1 0.1948007454786059E-02
* Saved determinants 1310720
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 15.469795 GB ] [ VIRT MEM : 38.406155 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3558.679415 s ] [ CPU TIME: 197554.143169 s ] <<<<< ..
* Number of generators 1310652
.. >>>>> [ RES MEM : 15.469795 GB ] [ VIRT MEM : 38.406155 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3558.682803 s ] [ CPU TIME: 197554.386659 s ] <<<<< ..
* Number of selectors 1310652
* Number of comb teeth 100
* pt2_n_tasks_max 132
* PT2 Energy denominator -193.4219620681954
.. >>>>> [ RES MEM : 15.674557 GB ] [ VIRT MEM : 38.582443 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3562.383596 s ] [ CPU TIME: 197620.968682 s ] <<<<< ..
* Number of generators 1310652
.. >>>>> [ RES MEM : 15.674557 GB ] [ VIRT MEM : 38.582443 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3562.386776 s ] [ CPU TIME: 197620.971794 s ] <<<<< ..
* Number of selectors 1310652
* Number of comb teeth 100
* pt2_n_tasks_max 132
* Number of tasks 1515721
* Number of fragmented tasks 15074
* Number of threads for PT2 72
* Memory (Gb) 14.20587432399392
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -193.4918140981 0.896E-03 0.5222674918 0.0095845455 283.2764
4 -193.4926094374 0.110E-02 0.5314039522 0.0096466687 316.5055
5 -193.4923492121 0.866E-03 0.5283582218 0.0096305939 338.7324
6 -193.4923155183 0.715E-03 0.5284389598 0.0096160907 403.2407
8 -193.4928207793 0.746E-03 0.5325045473 0.0096773095 442.2169
10 -193.4928612770 0.623E-03 0.5330370277 0.0096825524 444.3244
11 -193.4930333108 0.589E-03 0.5349330056 0.0096967788 456.0987
12 -193.4928921327 0.520E-03 0.5338207658 0.0096753404 499.2307
14 -193.4931135214 0.470E-03 0.5353658172 0.0097106867 530.1684
15 -193.4931830791 0.442E-03 0.5363981614 0.0097126192 534.7092
17 -193.4931122975 0.397E-03 0.5361486814 0.0097003584 540.1546
19 -193.4928089129 0.417E-03 0.5332955139 0.0096655098 582.7725
20 -193.4928091619 0.395E-03 0.5336533474 0.0096597816 654.1847
25 -193.4925535802 0.361E-03 0.5310624120 0.0096365401 665.2405
26 -193.4925806819 0.348E-03 0.5312467374 0.0096410510 676.1436
27 -193.4927376928 0.349E-03 0.5325679696 0.0096622299 703.7845
28 -193.4926770902 0.342E-03 0.5321202497 0.0096526648 725.8608
29 -193.4926657430 0.344E-03 0.5318532727 0.0096533565 768.1585
30 -193.4926874606 0.333E-03 0.5322073311 0.0096531282 802.1955
33 -193.4929206381 0.319E-03 0.5340847861 0.0096846957 807.6958
35 -193.4929790249 0.310E-03 0.5347107632 0.0096884967 861.0937
36 -193.4929187572 0.307E-03 0.5340134155 0.0096841237 901.9796
42 -193.4929258377 0.290E-03 0.5337657500 0.0096881895 906.5442
43 -193.4929603522 0.286E-03 0.5338438728 0.0096957767 977.8405
49 -193.4929472251 0.254E-03 0.5336891743 0.0096942334 1003.0546
51 -193.4929478521 0.249E-03 0.5334688108 0.0096977104 1005.5655
55 -193.4930812490 0.227E-03 0.5343837271 0.0097171518 1044.8705
60 -193.4929986295 0.203E-03 0.5338769950 0.0097038540 1058.3227
61 -193.4929454675 0.207E-03 0.5334997206 0.0096964066 1080.7955
62 -193.4929334096 0.204E-03 0.5333940693 0.0096950359 1167.1345
69 -193.4929826986 0.187E-03 0.5335953058 0.0097042688 1193.6535
71 -193.4929801394 0.182E-03 0.5335108910 0.0097047065 1290.6241
91 -193.4929041867 0.154E-03 0.5325565555 0.0097009339 1311.9407
92 -193.4928915575 0.153E-03 0.5324318992 0.0096996870 1321.5896
97 -193.4928266628 0.144E-03 0.5319502671 0.0096904527 1349.1323
98 -193.4928122320 0.143E-03 0.5318948299 0.0096877748 1353.0775
103 -193.4928052565 0.144E-03 0.5318495801 0.0096864988 1364.8375
104 -193.4927794806 0.145E-03 0.5316201943 0.0096834666 1401.1885
105 -193.4927815247 0.143E-03 0.5316381631 0.0096836821 1405.8495
110 -193.4928330580 0.137E-03 0.5321467646 0.0096890849 1416.7985
111 -193.4928508276 0.137E-03 0.5322479025 0.0096918905 1422.2925
112 -193.4928359797 0.137E-03 0.5321872922 0.0096890896 1433.5836
115 -193.4928556975 0.135E-03 0.5324357604 0.0096907165 1459.8984
119 -193.4928534065 0.129E-03 0.5325002766 0.0096890489 1476.8126
122 -193.4928449762 0.128E-03 0.5324035569 0.0096882723 1490.1621
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 17.321838 GB ] [ VIRT MEM : 39.695343 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5066.813344 s ] [ CPU TIME: 303856.763508 s ] <<<<< ..
* Number of generators 1310652
.. >>>>> [ RES MEM : 17.321838 GB ] [ VIRT MEM : 39.695343 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5066.816395 s ] [ CPU TIME: 303856.766496 s ] <<<<< ..
* Number of selectors 1310652
* 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 0.8973190627870677
Summary at N_det = 1310720
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.42196207
# PT2 -0.07090008 0.00012828
# rPT2 -0.07021958 0.00012705
#
# E+PT2 -193.49286215 0.00012828
# E+rPT2 -193.49218164 0.00012705
# ============ =============================
N_det = 1310720
N_states = 1
* State 1
< S^2 > = 1.948007454786059E-003
E = -193.421962068195
Variance = 0.532501694018443
PT norm = 9.844323479804096E-002
PT2 = -7.090007957892935E-002
rPT2 = -7.021957671211190E-002
E+PT2 = -193.492862147774 +/- 1.282800468795349E-004
E+rPT2 = -193.492181644908 +/- 1.270488079278238E-004
-----
Energy components
=================
State 1
---------
Vnn = 156.890015661540
Ven = -762.957771186950
Vee = 219.412930214932
Vecp = 0.000000000000000E+000
T = 193.232863242283
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0728 -193.53253592
-0.0768 -193.54708385
-0.0839 -193.54892045
-0.0959 -193.54416558
-0.1137 -193.53963418
-0.1378 -193.53608466
-0.1680 -193.53299875
=========== ===================
* Number of unique beta determinants 373437
* Number of unique alpha determinants 363992
.. >>>>> [ RES MEM : 16.245888 GB ] [ VIRT MEM : 38.777103 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5246.442638 s ] [ CPU TIME: 315593.558474 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) 4.579877935349941
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -193.4219620705 0.001948 0.236E-03
2 -193.4236773212 0.002213 0.142E-04
3 -193.4237278196 0.002263 0.316E-05
4 -193.4237333125 0.002271 0.593E-06
5 -193.4237347207 0.002271 0.716E-07
6 -193.4237351139 0.002273 0.219E-07
7 -193.4237352470 0.002275 0.745E-08
8 -193.4237352894 0.002276 0.208E-08
9 -193.4237352994 0.002276 0.489E-09
10 -193.4237353017 0.002276 0.109E-09
11 -193.4237353022 0.002276 0.251E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 19.531296 GB ] [ VIRT MEM : 42.420250 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7104.459771 s ] [ CPU TIME: 439664.131391 s ] <<<<< ..
.. >>>>> [ RES MEM : 16.953239 GB ] [ VIRT MEM : 39.489086 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7104.753696 s ] [ CPU TIME: 439670.852094 s ] <<<<< ..
* Energy of state 1 -193.4237353021668
* S^2 of state 1 0.2276125033623356E-02
* Saved determinants 2621440
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 16.213890 GB ] [ VIRT MEM : 38.444946 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7141.537748 s ] [ CPU TIME: 440183.398444 s ] <<<<< ..
* Number of generators 2621125
.. >>>>> [ RES MEM : 16.213890 GB ] [ VIRT MEM : 38.444946 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7141.544072 s ] [ CPU TIME: 440183.852750 s ] <<<<< ..
* Number of selectors 2621125
* Number of comb teeth 100
* pt2_n_tasks_max 263
* PT2 Energy denominator -193.4237353021668
.. >>>>> [ RES MEM : 16.635967 GB ] [ VIRT MEM : 38.810516 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7146.022598 s ] [ CPU TIME: 440284.308959 s ] <<<<< ..
* Number of generators 2621125
.. >>>>> [ RES MEM : 16.635967 GB ] [ VIRT MEM : 38.810516 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7146.028587 s ] [ CPU TIME: 440284.314874 s ] <<<<< ..
* Number of selectors 2621125
* Number of comb teeth 100
* pt2_n_tasks_max 263
* Number of tasks 2962869
* Number of fragmented tasks 15340
* Number of threads for PT2 72
* Memory (Gb) 23.65492434334010
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -193.4934769934 0.156E-02 0.5275504532 0.0094745428 555.7107
4 -193.4935250431 0.124E-02 0.5279165370 0.0094760017 601.1360
5 -193.4935716553 0.909E-03 0.5265377049 0.0095119869 641.0150
6 -193.4934246496 0.781E-03 0.5252266663 0.0094958414 728.1736
7 -193.4936509241 0.691E-03 0.5276224169 0.0095165218 740.6276
8 -193.4938391645 0.626E-03 0.5294046095 0.0095337563 793.3967
9 -193.4941183906 0.611E-03 0.5302837646 0.0095949618 876.4546
10 -193.4942642516 0.571E-03 0.5306690593 0.0096270157 894.0736
11 -193.4942478158 0.516E-03 0.5304040874 0.0096276351 941.1286
12 -193.4942435332 0.433E-03 0.5304889678 0.0096233911 1003.6359
14 -193.4942400085 0.433E-03 0.5303546513 0.0096227611 1035.2396
15 -193.4940859907 0.389E-03 0.5290366531 0.0096028059 1140.8057
19 -193.4941613034 0.379E-03 0.5299754980 0.0096080358 1230.5016
20 -193.4943186404 0.393E-03 0.5315346694 0.0096240369 1248.3746
21 -193.4941769958 0.400E-03 0.5303477898 0.0096063875 1287.7018
23 -193.4940097129 0.407E-03 0.5290907506 0.0095847349 1296.4156
24 -193.4939202821 0.399E-03 0.5281784668 0.0095764984 1325.5782
25 -193.4939090366 0.384E-03 0.5274587489 0.0095856293 1417.8468
27 -193.4937678103 0.370E-03 0.5263136527 0.0095671921 1436.4786
28 -193.4936680344 0.373E-03 0.5259607236 0.0095461948 1529.1526
30 -193.4937800494 0.354E-03 0.5272688123 0.0095540039 1585.4635
32 -193.4936922718 0.325E-03 0.5269931209 0.0095353209 1603.4036
33 -193.4936884749 0.315E-03 0.5267761430 0.0095376354 1645.8006
34 -193.4937842393 0.310E-03 0.5273795392 0.0095523042 1665.2256
35 -193.4937255215 0.307E-03 0.5268937067 0.0095448126 1706.3096
36 -193.4936048919 0.322E-03 0.5258347026 0.0095304261 1724.5056
40 -193.4937577864 0.273E-03 0.5271127690 0.0095483556 1759.5828
41 -193.4937642960 0.266E-03 0.5271594895 0.0095488947 1838.7196
42 -193.4937156121 0.264E-03 0.5267935366 0.0095415747 1930.2376
44 -193.4937729031 0.254E-03 0.5272747226 0.0095479825 1937.2121
46 -193.4936645274 0.226E-03 0.5264659922 0.0095328487 1974.7356
48 -193.4936271877 0.224E-03 0.5261132158 0.0095294489 2028.0716
50 -193.4936380819 0.216E-03 0.5262677966 0.0095298380 2096.4726
53 -193.4935433863 0.215E-03 0.5255050304 0.0095166053 2100.3576
54 -193.4934662237 0.225E-03 0.5248632779 0.0095071116 2140.8697
56 -193.4934932941 0.218E-03 0.5250834128 0.0095096479 2143.3726
58 -193.4934349060 0.215E-03 0.5244455480 0.0095049428 2169.0226
60 -193.4934915003 0.207E-03 0.5250814136 0.0095090569 2238.3386
62 -193.4935792200 0.212E-03 0.5256913716 0.0095226372 2244.4597
63 -193.4936073002 0.210E-03 0.5258789436 0.0095265981 2306.0259
69 -193.4935810779 0.196E-03 0.5256575244 0.0095228285 2312.6438
74 -193.4936392166 0.183E-03 0.5261773849 0.0095296552 2367.2045
77 -193.4936494840 0.177E-03 0.5262947925 0.0095303552 2406.2486
78 -193.4936315168 0.176E-03 0.5261352245 0.0095283474 2428.9814
79 -193.4936281618 0.173E-03 0.5260609079 0.0095285804 2437.9696
82 -193.4936784117 0.172E-03 0.5266745044 0.0095323554 2502.5173
86 -193.4937606766 0.168E-03 0.5272933838 0.0095425410 2554.5548
89 -193.4937952451 0.164E-03 0.5275288080 0.0095478195 2556.7027
90 -193.4937985860 0.162E-03 0.5275496900 0.0095484241 2560.7446
91 -193.4937957822 0.160E-03 0.5274690195 0.0095489630 2609.0864
92 -193.4938358792 0.164E-03 0.5278611293 0.0095530763 2614.7310
93 -193.4938181791 0.162E-03 0.5276735314 0.0095514162 2615.7807
94 -193.4938144739 0.160E-03 0.5276073366 0.0095513637 2627.1417
96 -193.4938316098 0.157E-03 0.5277031979 0.0095542865 2665.5476
97 -193.4938357899 0.156E-03 0.5277400899 0.0095546383 2672.1447
98 -193.4938494095 0.155E-03 0.5278285301 0.0095568000 2706.5607
100 -193.4938940706 0.156E-03 0.5282730860 0.0095614074 2719.2221
104 -193.4939378636 0.152E-03 0.5286106678 0.0095674511 2775.4534
105 -193.4939513152 0.151E-03 0.5287794000 0.0095684842 2808.4946
107 -193.4939419769 0.148E-03 0.5286925706 0.0095672482 2811.3398
110 -193.4939475548 0.144E-03 0.5286733403 0.0095689712 2864.9656
111 -193.4939939891 0.150E-03 0.5291150063 0.0095742313 2868.0507
113 -193.4939901054 0.148E-03 0.5290933825 0.0095736959 2872.1736
114 -193.4939701016 0.148E-03 0.5289190853 0.0095713201 2887.2564
115 -193.4939531019 0.148E-03 0.5287974952 0.0095689208 2889.4506
117 -193.4939509780 0.146E-03 0.5288037126 0.0095682974 2910.9031
118 -193.4939501649 0.144E-03 0.5287619108 0.0095687725 2920.1057
119 -193.4939394872 0.144E-03 0.5286382330 0.0095679577 2948.3467
120 -193.4939530204 0.144E-03 0.5287362151 0.0095697658 2969.3718
122 -193.4939514088 0.141E-03 0.5287026957 0.0095698225 2987.3076
124 -193.4939370722 0.140E-03 0.5285868569 0.0095677989 3002.9905
125 -193.4939414572 0.139E-03 0.5286113874 0.0095685306 3038.5712
126 -193.4939534882 0.139E-03 0.5287177477 0.0095699237 3051.7669
128 -193.4939272146 0.138E-03 0.5284809105 0.0095668635 3064.3575
129 -193.4939350079 0.137E-03 0.5285497270 0.0095679448 3105.5582
131 -193.4939323942 0.135E-03 0.5284651956 0.0095684779 3146.0636
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 18.248039 GB ] [ VIRT MEM : 40.021339 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10310.746768 s ] [ CPU TIME: 665271.792194 s ] <<<<< ..
* Number of generators 2621125
.. >>>>> [ RES MEM : 18.248039 GB ] [ VIRT MEM : 40.021339 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10310.752764 s ] [ CPU TIME: 665271.798116 s ] <<<<< ..
* Number of selectors 2621125
* 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 0.8984611735174803
Summary at N_det = 2621440
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.42373530
# PT2 -0.07021632 0.00013668
# rPT2 -0.06955066 0.00013539
#
# E+PT2 -193.49395163 0.00013668
# E+rPT2 -193.49328596 0.00013539
# ============ =============================
N_det = 2621440
N_states = 1
* State 1
< S^2 > = 2.276125033623356E-003
E = -193.423735302167
Variance = 0.528633631045857
PT norm = 9.783101311940574E-002
PT2 = -7.021632495512006E-002
rPT2 = -6.955066202815977E-002
E+PT2 = -193.493951627122 +/- 1.366828214055278E-004
E+rPT2 = -193.493285964195 +/- 1.353870445755648E-004
-----
Energy components
=================
State 1
---------
Vnn = 156.890015661540
Ven = -762.956600981193
Vee = 219.407367204702
Vecp = 0.000000000000000E+000
T = 193.235482812784
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0702 -193.60810799
-0.0728 -193.54416515
-0.0768 -193.54959767
-0.0839 -193.54982499
-0.0959 -193.54509556
-0.1137 -193.54056757
-0.1378 -193.53698651
=========== ===================
* Number of unique beta determinants 649757
* Number of unique alpha determinants 657725
.. >>>>> [ RES MEM : 18.190182 GB ] [ VIRT MEM : 40.519958 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10721.722160 s ] [ CPU TIME: 692682.633539 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) 8.896271310746670
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -193.4237353023 0.002276 0.200E-03
2 -193.4253243836 0.002652 0.108E-04
3 -193.4253589588 0.002690 0.247E-05
4 -193.4253621383 0.002695 0.171E-06
5 -193.4253626719 0.002694 0.203E-07
6 -193.4253628139 0.002693 0.778E-08
7 -193.4253628608 0.002694 0.238E-08
8 -193.4253628726 0.002694 0.574E-09
9 -193.4253628753 0.002694 0.138E-09
10 -193.4253628759 0.002694 0.307E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 23.123840 GB ] [ VIRT MEM : 46.394176 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14672.734712 s ] [ CPU TIME: 958800.867589 s ] <<<<< ..
.. >>>>> [ RES MEM : 18.045757 GB ] [ VIRT MEM : 40.376583 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14673.278122 s ] [ CPU TIME: 958807.231151 s ] <<<<< ..
* Energy of state 1 -193.4253628758933
* S^2 of state 1 0.2693602665163800E-02
* Saved determinants 5242880
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 17.182228 GB ] [ VIRT MEM : 38.737724 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14746.039278 s ] [ CPU TIME: 959773.174441 s ] <<<<< ..
* Number of generators 5241941
.. >>>>> [ RES MEM : 17.182228 GB ] [ VIRT MEM : 38.737724 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14746.051422 s ] [ CPU TIME: 959774.046794 s ] <<<<< ..
* Number of selectors 5241941
* Number of comb teeth 100
* pt2_n_tasks_max 525
* PT2 Energy denominator -193.4253628758933
.. >>>>> [ RES MEM : 17.973434 GB ] [ VIRT MEM : 39.411068 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14752.327973 s ] [ CPU TIME: 959955.134398 s ] <<<<< ..
* Number of generators 5241941
.. >>>>> [ RES MEM : 17.973434 GB ] [ VIRT MEM : 39.411068 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14752.339648 s ] [ CPU TIME: 959955.145984 s ] <<<<< ..
* Number of selectors 5241941
* Number of comb teeth 100
* pt2_n_tasks_max 525
* Number of tasks 5792280
* Number of fragmented tasks 15452
* Number of threads for PT2 72
* Memory (Gb) 23.93085136663169
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -193.4946034802 0.172E-02 0.5234764560 0.0093968739 1026.6787
4 -193.4945788913 0.117E-02 0.5225473977 0.0094143312 1137.6338
5 -193.4949341636 0.943E-03 0.5229979285 0.0094978624 1352.1948
6 -193.4948210516 0.812E-03 0.5227122882 0.0094723634 1440.1128
7 -193.4950082943 0.734E-03 0.5243474935 0.0094977275 1611.9995
8 -193.4946593311 0.715E-03 0.5215467851 0.0094518462 1675.7538
9 -193.4946519037 0.664E-03 0.5214547597 0.0094483720 1808.6078
10 -193.4948737922 0.613E-03 0.5237433149 0.0094683309 1884.4008
11 -193.4949454083 0.558E-03 0.5238992225 0.0094845168 1925.4900
12 -193.4946621485 0.563E-03 0.5213397540 0.0094528369 2073.5326
14 -193.4945837069 0.544E-03 0.5209568753 0.0094411954 2280.4851
18 -193.4943117297 0.465E-03 0.5181507061 0.0094124740 2311.1070
19 -193.4941157961 0.447E-03 0.5170845440 0.0093776818 2482.2279
20 -193.4941166091 0.423E-03 0.5170897927 0.0093775201 2647.0098
22 -193.4941836446 0.393E-03 0.5173764113 0.0093895028 2694.4518
24 -193.4944420551 0.470E-03 0.5196273831 0.0094194389 2733.1689
25 -193.4945249777 0.458E-03 0.5204339513 0.0094277907 2806.6618
26 -193.4946267821 0.450E-03 0.5217984434 0.0094330354 2808.8159
27 -193.4945849814 0.435E-03 0.5211703676 0.0094321878 2973.8521
28 -193.4945483699 0.421E-03 0.5209487515 0.0094264666 3035.6128
29 -193.4945435980 0.406E-03 0.5210229418 0.0094245427 3130.2208
31 -193.4947608586 0.414E-03 0.5229828464 0.0094500041 3132.7249
32 -193.4948096126 0.419E-03 0.5233293468 0.0094571095 3225.9638
34 -193.4947903578 0.379E-03 0.5230891935 0.0094572645 3432.3738
35 -193.4947685902 0.369E-03 0.5230518285 0.0094527936 3460.0268
36 -193.4948321642 0.363E-03 0.5235834411 0.0094611528 3495.8938
37 -193.4947829233 0.356E-03 0.5230542111 0.0094566515 3552.4738
39 -193.4947591960 0.330E-03 0.5232595045 0.0094472610 3640.2948
42 -193.4948810602 0.314E-03 0.5241560651 0.0094648259 3757.4745
43 -193.4947999705 0.317E-03 0.5234698172 0.0094543955 3867.5032
47 -193.4948286205 0.267E-03 0.5239339660 0.0094550146 3973.5068
48 -193.4948790862 0.266E-03 0.5243973539 0.0094607413 4060.1035
50 -193.4949351798 0.262E-03 0.5248548739 0.0094681117 4103.5218
51 -193.4948855613 0.262E-03 0.5244077184 0.0094625391 4136.1238
52 -193.4948025365 0.255E-03 0.5236727322 0.0094529275 4180.1858
54 -193.4947740814 0.246E-03 0.5233858440 0.0094500134 4184.0958
55 -193.4948023178 0.243E-03 0.5234962027 0.0094553548 4262.7801
58 -193.4948931802 0.243E-03 0.5244932425 0.0094622814 4332.7088
60 -193.4947747475 0.242E-03 0.5234774618 0.0094479651 4419.2862
62 -193.4947909099 0.238E-03 0.5236369968 0.0094494423 4457.6718
67 -193.4947937012 0.229E-03 0.5237274216 0.0094486382 4481.6478
68 -193.4948474719 0.232E-03 0.5241516347 0.0094558085 4593.5588
74 -193.4948649272 0.223E-03 0.5246777055 0.0094528886 4675.0838
76 -193.4948265048 0.214E-03 0.5242110879 0.0094503169 4686.6711
77 -193.4948378614 0.211E-03 0.5243106981 0.0094514644 4729.3650
78 -193.4948539105 0.209E-03 0.5244877747 0.0094527654 4764.2868
80 -193.4948691732 0.204E-03 0.5245585089 0.0094552697 4819.1430
82 -193.4948382970 0.201E-03 0.5242756159 0.0094516646 4834.5448
83 -193.4948233445 0.199E-03 0.5241243240 0.0094499468 4872.1518
84 -193.4948434579 0.198E-03 0.5242631723 0.0094525644 4894.8862
85 -193.4948219357 0.195E-03 0.5241504862 0.0094490017 4947.9997
86 -193.4948467682 0.194E-03 0.5243926478 0.0094515100 4962.4268
87 -193.4948822149 0.195E-03 0.5247065300 0.0094557378 4976.4099
89 -193.4948517235 0.192E-03 0.5244153679 0.0094522271 4990.6368
90 -193.4948733881 0.191E-03 0.5246245587 0.0094545726 5031.5028
91 -193.4948452268 0.191E-03 0.5243794514 0.0094511608 5036.5970
92 -193.4948510762 0.189E-03 0.5243968290 0.0094524184 5071.9838
93 -193.4948256584 0.189E-03 0.5241838796 0.0094492818 5098.3709
94 -193.4948374061 0.187E-03 0.5242376383 0.0094513901 5140.1117
96 -193.4948178179 0.179E-03 0.5241297529 0.0094478217 5156.0849
97 -193.4948038082 0.178E-03 0.5240128550 0.0094459183 5197.5268
98 -193.4947807310 0.177E-03 0.5237920237 0.0094434061 5205.7189
100 -193.4947836647 0.174E-03 0.5237092096 0.0094452074 5233.7728
101 -193.4947859852 0.172E-03 0.5237430807 0.0094452251 5246.9058
103 -193.4947953961 0.170E-03 0.5237513843 0.0094474234 5314.5698
104 -193.4947585234 0.172E-03 0.5234361411 0.0094428906 5359.1193
105 -193.4947728431 0.171E-03 0.5235585099 0.0094444114 5411.2368
109 -193.4948031072 0.169E-03 0.5238156858 0.0094480142 5431.6778
110 -193.4947963058 0.167E-03 0.5237939378 0.0094467245 5491.8430
111 -193.4948002129 0.166E-03 0.5238050488 0.0094475772 5498.8418
113 -193.4947834513 0.163E-03 0.5236825511 0.0094450545 5501.1458
114 -193.4947815604 0.162E-03 0.5236495533 0.0094450557 5530.3830
115 -193.4947786330 0.161E-03 0.5236348663 0.0094445205 5563.5798
117 -193.4947644164 0.158E-03 0.5234585816 0.0094436789 5590.0580
118 -193.4947603829 0.157E-03 0.5234665484 0.0094426251 5619.6798
120 -193.4947220810 0.154E-03 0.5231753891 0.0094374488 5627.7298
121 -193.4947449269 0.154E-03 0.5234014351 0.0094400264 5631.9328
122 -193.4947452420 0.153E-03 0.5234215657 0.0094398895 5677.0689
123 -193.4947474709 0.152E-03 0.5234188842 0.0094404755 5711.1758
124 -193.4947450276 0.151E-03 0.5234275480 0.0094397898 5790.5098
125 -193.4947284642 0.150E-03 0.5233372443 0.0094370493 5874.5358
131 -193.4946955314 0.147E-03 0.5230621424 0.0094325338 5928.6580
134 -193.4947330675 0.141E-03 0.5233399662 0.0094378338 5953.0072
135 -193.4947292922 0.140E-03 0.5232788658 0.0094377264 5963.3578
136 -193.4947120763 0.140E-03 0.5231595052 0.0094352497 5990.0529
137 -193.4947073194 0.139E-03 0.5231121451 0.0094348831 6058.6228
139 -193.4947130919 0.137E-03 0.5231160106 0.0094362684 6073.0626
140 -193.4946949029 0.138E-03 0.5229523629 0.0094340658 6090.9079
141 -193.4947042859 0.137E-03 0.5230373777 0.0094349792 6102.2173
142 -193.4946962404 0.136E-03 0.5229217646 0.0094346919 6134.6268
143 -193.4946554759 0.131E-03 0.5225595316 0.0094299652 6156.5399
145 -193.4946466443 0.129E-03 0.5224714813 0.0094291287 6171.8347
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 20.199074 GB ] [ VIRT MEM : 41.203854 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20952.398239 s ] [ CPU TIME: 1402539.742589 s ] <<<<< ..
* Number of generators 5241941
.. >>>>> [ RES MEM : 20.199074 GB ] [ VIRT MEM : 41.203854 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20952.409883 s ] [ CPU TIME: 1402539.754146 s ] <<<<< ..
* Number of selectors 5241941
* 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 0.8998999276210440
Summary at N_det = 5242880
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.42536288
# PT2 -0.06928377 0.00012932
# rPT2 -0.06863659 0.00012811
#
# E+PT2 -193.49464664 0.00012932
# E+rPT2 -193.49399946 0.00012811
# ============ =============================
N_det = 5242880
N_states = 1
* State 1
< S^2 > = 2.693602665163800E-003
E = -193.425362875893
Variance = 0.522471481349216
PT norm = 9.710370096951064E-002
PT2 = -6.928376841848083E-002
rPT2 = -6.863658522003153E-002
E+PT2 = -193.494646644312 +/- 1.293197762848281E-004
E+rPT2 = -193.493999461113 +/- 1.281117936887712E-004
-----
Energy components
=================
State 1
---------
Vnn = 156.890015661540
Ven = -762.957811495260
Vee = 219.403534783704
Vecp = 0.000000000000000E+000
T = 193.238898174123
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0696 -193.54757482
-0.0702 -193.57141868
-0.0728 -193.54807795
-0.0768 -193.55045312
-0.0839 -193.55019382
-0.0959 -193.54564927
-0.1137 -193.54119604
=========== ===================
* Number of unique beta determinants 1119104
* Number of unique alpha determinants 1121318
.. >>>>> [ RES MEM : 20.181870 GB ] [ VIRT MEM : 42.169037 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22130.838247 s ] [ CPU TIME: 1482565.852299 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) 17.21892198547721
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -193.4253628762 0.002694 0.215E-03
2 -193.4271118031 0.003168 0.122E-04
3 -193.4271487759 0.003216 0.284E-05
4 -193.4271522333 0.003224 0.136E-06
5 -193.4271527005 0.003224 0.128E-07
6 -193.4271527824 0.003224 0.403E-08
7 -193.4271528063 0.003224 0.129E-08
8 -193.4271528130 0.003224 0.360E-09
9 -193.4271528148 0.003224 0.104E-09
10 -193.4271528153 0.003224 0.283E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 31.159134 GB ] [ VIRT MEM : 55.027489 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33671.244718 s ] [ CPU TIME: 2268653.775049 s ] <<<<< ..
.. >>>>> [ RES MEM : 21.002998 GB ] [ VIRT MEM : 42.994270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33672.314539 s ] [ CPU TIME: 2268660.155152 s ] <<<<< ..
* Energy of state 1 -193.4271528153302
* S^2 of state 1 0.3224020009145237E-02
* Saved determinants 10485760
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 19.533470 GB ] [ VIRT MEM : 39.959942 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33824.197689 s ] [ CPU TIME: 2270580.343005 s ] <<<<< ..
* Number of generators 10483556
.. >>>>> [ RES MEM : 19.533470 GB ] [ VIRT MEM : 39.959942 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33824.221519 s ] [ CPU TIME: 2270582.054775 s ] <<<<< ..
* Number of selectors 10483556
* Number of comb teeth 100
* pt2_n_tasks_max 638
* PT2 Energy denominator -193.4271528153302
.. >>>>> [ RES MEM : 21.178043 GB ] [ VIRT MEM : 41.370434 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33833.849064 s ] [ CPU TIME: 2270915.135099 s ] <<<<< ..
* Number of generators 10483556
.. >>>>> [ RES MEM : 21.178043 GB ] [ VIRT MEM : 41.370434 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33833.871969 s ] [ CPU TIME: 2270915.157888 s ] <<<<< ..
* Number of selectors 10483556
* Number of comb teeth 100
* pt2_n_tasks_max 638
* Number of tasks 11135488
* Number of fragmented tasks 15619
* Number of threads for PT2 72
* Memory (Gb) 24.46758998975158
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -193.4949697034 0.433E-03 0.5115945626 0.0092188838 1612.6093
4 -193.4955494241 0.741E-03 0.5182807014 0.0092664663 1839.3000
5 -193.4958235650 0.636E-03 0.5193008269 0.0093251387 2195.9761
6 -193.4954092302 0.704E-03 0.5165330880 0.0092617472 2426.7291
7 -193.4952472453 0.632E-03 0.5146973271 0.0092492548 2778.9230
8 -193.4953007943 0.517E-03 0.5160683351 0.0092436071 2919.6120
9 -193.4951723621 0.457E-03 0.5148309288 0.0092281471 3170.0400
11 -193.4948070052 0.450E-03 0.5115048445 0.0091855649 3311.1510
12 -193.4948712557 0.415E-03 0.5115541597 0.0092025094 3507.6650
14 -193.4949908581 0.367E-03 0.5130773680 0.0092078629 3745.6419
15 -193.4948183079 0.384E-03 0.5112956312 0.0091922889 3777.2617
18 -193.4947876629 0.404E-03 0.5112299774 0.0091852368 3971.9379
19 -193.4947670065 0.383E-03 0.5112402955 0.0091818207 4143.4580
20 -193.4948722221 0.330E-03 0.5119415778 0.0091964843 4426.1581
23 -193.4950245078 0.325E-03 0.5131882368 0.0092150500 4615.8738
24 -193.4951307032 0.329E-03 0.5139696505 0.0092295374 4755.4180
26 -193.4951765817 0.314E-03 0.5142186402 0.0092370365 4868.7030
27 -193.4952559793 0.312E-03 0.5151182464 0.0092437336 4973.1491
28 -193.4952795367 0.302E-03 0.5153877272 0.0092467153 5100.6290
29 -193.4953673252 0.304E-03 0.5162233279 0.0092553794 5317.3790
30 -193.4953836910 0.294E-03 0.5166647105 0.0092521453 5330.3578
31 -193.4953937843 0.285E-03 0.5166758374 0.0092549515 5462.3130
32 -193.4954068853 0.276E-03 0.5164809348 0.0092612098 5662.1542
34 -193.4953936599 0.255E-03 0.5160037544 0.0092677102 5767.3462
35 -193.4953829221 0.248E-03 0.5162568099 0.0092613702 5908.3890
37 -193.4952840647 0.234E-03 0.5152006261 0.0092521921 6038.3610
38 -193.4953266836 0.224E-03 0.5156046509 0.0092561090 6144.9326
41 -193.4954475455 0.243E-03 0.5166424714 0.0092707322 6338.1760
43 -193.4954627212 0.233E-03 0.5167545103 0.0092732961 6497.6570
44 -193.4955383195 0.220E-03 0.5175046990 0.0092807484 6611.8470
46 -193.4955333499 0.216E-03 0.5174431004 0.0092801650 6764.7508
47 -193.4954844313 0.208E-03 0.5168624979 0.0092770470 6776.9270
48 -193.4954445943 0.208E-03 0.5166112607 0.0092705321 6796.9560
50 -193.4954675140 0.200E-03 0.5166208872 0.0092760691 7052.7390
52 -193.4955019781 0.195E-03 0.5168727872 0.0092808453 7090.6190
53 -193.4955385850 0.198E-03 0.5170448576 0.0092873556 7181.5151
54 -193.4955244145 0.194E-03 0.5168882315 0.0092860666 7278.5839
56 -193.4955433614 0.189E-03 0.5170709885 0.0092880243 7400.2150
58 -193.4955182018 0.185E-03 0.5168306468 0.0092850184 7432.9821
61 -193.4955627357 0.184E-03 0.5170627715 0.0092930869 7567.4565
62 -193.4955926698 0.184E-03 0.5173029791 0.0092968717 7610.1642
67 -193.4955706757 0.185E-03 0.5170915402 0.0092944141 7827.7289
68 -193.4956130526 0.187E-03 0.5174465409 0.0092997508 7863.9121
74 -193.4956124788 0.178E-03 0.5173096727 0.0093019927 7933.7552
75 -193.4956409565 0.178E-03 0.5175084202 0.0093062161 7944.3180
76 -193.4956646038 0.177E-03 0.5177086134 0.0093090584 7966.3010
77 -193.4956591236 0.175E-03 0.5176319763 0.0093086997 8038.5791
78 -193.4956715457 0.177E-03 0.5177190397 0.0093106000 8104.8011
79 -193.4956773486 0.175E-03 0.5176827108 0.0093126915 8157.7380
80 -193.4957106624 0.176E-03 0.5179175748 0.0093173125 8185.1605
81 -193.4956977649 0.174E-03 0.5177682257 0.0093161356 8245.4950
82 -193.4957198249 0.173E-03 0.5179786430 0.0093184085 8278.2866
84 -193.4957433772 0.170E-03 0.5181408431 0.0093217913 8328.3940
85 -193.4957193558 0.170E-03 0.5179253394 0.0093190411 8391.4850
86 -193.4956730660 0.161E-03 0.5176193934 0.0093119020 8428.6210
87 -193.4956917882 0.160E-03 0.5178168912 0.0093135939 8478.2643
88 -193.4956788825 0.159E-03 0.5176793569 0.0093123523 8491.2750
89 -193.4956541972 0.159E-03 0.5174553553 0.0093094507 8573.2997
91 -193.4956802338 0.157E-03 0.5177248171 0.0093124484 8625.2790
92 -193.4956533912 0.158E-03 0.5174816499 0.0093091783 8689.9270
93 -193.4956422952 0.156E-03 0.5173631357 0.0093080575 8701.6010
94 -193.4956876575 0.150E-03 0.5176803376 0.0093146827 8739.2040
95 -193.4957158422 0.151E-03 0.5179084083 0.0093182399 8791.1143
96 -193.4957066867 0.150E-03 0.5178495718 0.0093167677 8811.9220
97 -193.4956886804 0.149E-03 0.5176524205 0.0093151016 8876.2820
98 -193.4956990283 0.148E-03 0.5178066763 0.0093155289 8895.3090
100 -193.4957041695 0.146E-03 0.5177284035 0.0093179152 8945.8119
101 -193.4956849661 0.146E-03 0.5175247106 0.0093163070 8994.1640
103 -193.4956669424 0.144E-03 0.5173198927 0.0093150588 9046.3601
104 -193.4956843442 0.143E-03 0.5175526581 0.0093160592 9076.0221
105 -193.4956803001 0.142E-03 0.5175304662 0.0093154126 9153.7520
107 -193.4956240181 0.141E-03 0.5170621226 0.0093081860 9200.2293
110 -193.4956370088 0.140E-03 0.5171627488 0.0093101609 9267.4130
111 -193.4956279686 0.139E-03 0.5170785466 0.0093091769 9295.4291
112 -193.4955991625 0.141E-03 0.5168124882 0.0093059026 9372.6093
113 -193.4955752170 0.142E-03 0.5166054371 0.0093029845 9398.8080
114 -193.4955745921 0.141E-03 0.5166077894 0.0093027061 9449.3311
115 -193.4955821763 0.140E-03 0.5166906109 0.0093032761 9505.3450
118 -193.4955733148 0.139E-03 0.5165664567 0.0093028051 9528.8386
119 -193.4955887836 0.139E-03 0.5166789889 0.0093049363 9582.3490
120 -193.4955893537 0.138E-03 0.5166875973 0.0093047760 9642.7180
122 -193.4956351116 0.137E-03 0.5170288524 0.0093113621 9658.2860
123 -193.4956289023 0.136E-03 0.5169642699 0.0093107439 9721.0060
124 -193.4956252574 0.135E-03 0.5169184946 0.0093106753 9773.5812
125 -193.4956217414 0.134E-03 0.5168830351 0.0093103028 9802.4440
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 22.822105 GB ] [ VIRT MEM : 42.781158 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 43681.544584 s ] [ CPU TIME: 2973233.563157 s ] <<<<< ..
* Number of generators 10483556
.. >>>>> [ RES MEM : 22.822105 GB ] [ VIRT MEM : 42.781158 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 43681.566545 s ] [ CPU TIME: 2973233.585016 s ] <<<<< ..
* Number of selectors 10483556
* Number of comb teeth 100
* pt2_n_tasks_max 638
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.9012082903343267
Summary at N_det = 10485760
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.42715282
# PT2 -0.06846893 0.00013426
# rPT2 -0.06783734 0.00013302
#
# E+PT2 -193.49562174 0.00013426
# E+rPT2 -193.49499016 0.00013302
# ============ =============================
N_det = 10485760
N_states = 1
* State 1
< S^2 > = 3.224020009145237E-003
E = -193.427152815330
Variance = 0.516883035071136
PT norm = 9.648991020983833E-002
PT2 = -6.846892603336682E-002
rPT2 = -6.783733986000259E-002
E+PT2 = -193.495621741364 +/- 1.342553713011899E-004
E+rPT2 = -193.494990155190 +/- 1.330169432853570E-004
-----
Energy components
=================
State 1
---------
Vnn = 156.890015661540
Ven = -762.959731392649
Vee = 219.399823937268
Vecp = 0.000000000000000E+000
T = 193.242738978511
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0686 -193.57907704
-0.0696 -193.56205073
-0.0702 -193.57132234
-0.0728 -193.55299362
-0.0768 -193.55227840
-0.0839 -193.55106693
-0.0959 -193.54639297
=========== ===================
* Number of unique beta determinants 1899779
* Number of unique alpha determinants 1891562
.. >>>>> [ RES MEM : 24.269352 GB ] [ VIRT MEM : 45.733086 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47845.480043 s ] [ CPU TIME: 3256360.509219 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 20971520
* Number of threads for diagonalization 72
* Memory(Gb) 33.42486660182476
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -193.4271528155 0.003224 0.293E-03
2 -193.4295477692 0.003879 0.210E-04
3 -193.4296048516 0.003955 0.460E-05
4 -193.4296108032 0.003972 0.225E-06
5 -193.4296116147 0.003974 0.237E-07
6 -193.4296117671 0.003975 0.765E-08
7 -193.4296118138 0.003975 0.264E-08
Update outputs
2020-11-19 10:52:40 +01:00
8 -193.4296118286 0.003976 0.775E-09
9 -193.4296118328 0.003976 0.220E-09
10 -193.4296118340 0.003976 0.571E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 44.587967 GB ] [ VIRT MEM : 69.797554 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 88964.188674 s ] [ CPU TIME: 6058573.292027 s ] <<<<< ..
.. >>>>> [ RES MEM : 24.119354 GB ] [ VIRT MEM : 45.576344 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 88966.139211 s ] [ CPU TIME: 6058579.707929 s ] <<<<< ..
* Energy of state 1 -193.4296118339588
* S^2 of state 1 0.3975622262795956E-02
* Saved determinants 20971520
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 23.090946 GB ] [ VIRT MEM : 41.725121 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 89244.006076 s ] [ CPU TIME: 6062054.912815 s ] <<<<< ..
* Number of generators 20966343
.. >>>>> [ RES MEM : 23.090946 GB ] [ VIRT MEM : 41.725121 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 89244.051342 s ] [ CPU TIME: 6062058.164126 s ] <<<<< ..
* Number of selectors 20966343
* Number of comb teeth 100
* pt2_n_tasks_max 638
* PT2 Energy denominator -193.4296118339588
.. >>>>> [ RES MEM : 26.214996 GB ] [ VIRT MEM : 44.381382 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 89262.120065 s ] [ CPU TIME: 6062799.317476 s ] <<<<< ..
* Number of generators 20966343
.. >>>>> [ RES MEM : 26.214996 GB ] [ VIRT MEM : 44.381382 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 89262.163527 s ] [ CPU TIME: 6062799.360775 s ] <<<<< ..
* Number of selectors 20966343
* Number of comb teeth 100
* pt2_n_tasks_max 638
* Number of tasks 21625706
* Number of fragmented tasks 15852
* Number of threads for PT2 72
* Memory (Gb) 25.53274384740740
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -193.4963694357 0.190E-02 0.5035939248 0.0090863436 2692.5852
4 -193.4960841753 0.132E-02 0.5002411210 0.0090614589 3084.5728
5 -193.4960249660 0.106E-02 0.4995359545 0.0090564839 3566.0441
6 -193.4965300026 0.990E-03 0.5037564664 0.0091239237 3962.0861
7 -193.4964309918 0.842E-03 0.5034044052 0.0091031614 4272.6824
8 -193.4965471681 0.735E-03 0.5044536067 0.0091131200 4619.8861
9 -193.4963857018 0.669E-03 0.5030675807 0.0090953458 5211.7292
11 -193.4966977410 0.645E-03 0.5065475546 0.0091216924 5288.0573
12 -193.4966803626 0.598E-03 0.5072443831 0.0091105862 5639.5421
14 -193.4967637933 0.515E-03 0.5076037119 0.0091242751 5972.8051
15 -193.4966630909 0.490E-03 0.5065033031 0.0091167115 6092.5820
16 -193.4964572041 0.496E-03 0.5044850905 0.0090957245 6334.2452
18 -193.4965192028 0.449E-03 0.5048792129 0.0091053658 6617.5762
19 -193.4965608372 0.427E-03 0.5057760669 0.0091028882 6903.3901
20 -193.4966913298 0.423E-03 0.5068340765 0.0091185311 7238.8875
21 -193.4965902740 0.415E-03 0.5057343850 0.0091095541 7399.3191
24 -193.4965574550 0.382E-03 0.5058109753 0.0090993441 7492.3511
25 -193.4964619731 0.379E-03 0.5051082911 0.0090864994 7605.2548
26 -193.4967294372 0.432E-03 0.5071821459 0.0091227503 7693.5971
27 -193.4966536278 0.422E-03 0.5067364643 0.0091100390 8198.2150
28 -193.4966325239 0.407E-03 0.5066610097 0.0091056867 8393.1403
29 -193.4965506405 0.396E-03 0.5061560856 0.0090924541 8799.6722
30 -193.4965545248 0.382E-03 0.5063378026 0.0090907555 8812.4332
31 -193.4965736368 0.352E-03 0.5065076034 0.0090926077 8828.0941
32 -193.4964737551 0.355E-03 0.5056069718 0.0090808269 9378.6772
34 -193.4966093186 0.352E-03 0.5072049502 0.0090894841 9612.6218
35 -193.4966346903 0.343E-03 0.5074709266 0.0090915033 9847.8892
38 -193.4964052295 0.305E-03 0.5053504099 0.0090659547 10115.3261
41 -193.4963140530 0.294E-03 0.5045296689 0.0090554788 10371.0394
42 -193.4963538560 0.289E-03 0.5049192116 0.0090592091 10702.9002
43 -193.4963737943 0.283E-03 0.5049433422 0.0090639427 10858.1522
46 -193.4962251992 0.277E-03 0.5035738601 0.0090473584 11054.7646
47 -193.4962632463 0.268E-03 0.5037845708 0.0090545958 11392.8072
51 -193.4963227620 0.249E-03 0.5044681041 0.0090591089 11516.8901
52 -193.4963557054 0.246E-03 0.5047763531 0.0090629374 11800.2502
54 -193.4962798573 0.238E-03 0.5040098731 0.0090558860 11834.9962
55 -193.4962606311 0.234E-03 0.5038664810 0.0090532672 11886.2751
56 -193.4962589053 0.230E-03 0.5038424493 0.0090532768 12136.5910
60 -193.4961818818 0.220E-03 0.5031295996 0.0090443278 12274.3552
62 -193.4962298114 0.215E-03 0.5036602541 0.0090480768 12460.9198
63 -193.4962551924 0.213E-03 0.5038250239 0.0090520443 12535.3322
64 -193.4962966815 0.214E-03 0.5041867653 0.0090571544 12677.4082
65 -193.4962932272 0.210E-03 0.5042031145 0.0090560353 12712.2034
67 -193.4962516771 0.206E-03 0.5039204501 0.0090499126 12743.2311
69 -193.4962536678 0.204E-03 0.5038865892 0.0090508253 12835.3387
70 -193.4962303239 0.199E-03 0.5036269307 0.0090490310 12988.5651
71 -193.4962683396 0.200E-03 0.5040080827 0.0090529365 12999.0241
73 -193.4962279776 0.197E-03 0.5036557852 0.0090481552 13033.1193
74 -193.4962717159 0.199E-03 0.5040694852 0.0090529426 13163.9401
75 -193.4962854285 0.197E-03 0.5041936317 0.0090545030 13259.8581
76 -193.4962840064 0.194E-03 0.5041523226 0.0090547767 13262.7076
77 -193.4962886640 0.192E-03 0.5042112430 0.0090554968 13379.4561
78 -193.4962860173 0.189E-03 0.5042540573 0.0090541454 13482.2281
80 -193.4963358664 0.185E-03 0.5045704854 0.0090621769 13581.2321
81 -193.4963194321 0.184E-03 0.5044572129 0.0090597581 13618.0212
82 -193.4963630036 0.187E-03 0.5047660151 0.0090661870 13720.0790
83 -193.4963536248 0.185E-03 0.5046452368 0.0090658188 13743.6432
84 -193.4963585858 0.183E-03 0.5046530738 0.0090667901 13835.0861
85 -193.4963809244 0.182E-03 0.5049126178 0.0090683825 14051.0612
87 -193.4963758312 0.178E-03 0.5048309296 0.0090682739 14091.9471
88 -193.4963610020 0.177E-03 0.5047028251 0.0090662900 14109.9751
89 -193.4964112394 0.170E-03 0.5050666174 0.0090730279 14162.4146
90 -193.4964284135 0.169E-03 0.5052111261 0.0090749551 14193.9515
91 -193.4964156371 0.168E-03 0.5051040797 0.0090733876 14347.9541
93 -193.4964315259 0.166E-03 0.5052356120 0.0090755474 14494.3431
96 -193.4964687035 0.166E-03 0.5055263894 0.0090803393 14566.5253
97 -193.4964551616 0.165E-03 0.5053657235 0.0090792788 14684.2872
98 -193.4964501335 0.170E-03 0.5055218956 0.0090757179 14742.3471
100 -193.4964396766 0.168E-03 0.5054345610 0.0090743939 14775.4282
101 -193.4964597927 0.168E-03 0.5056626751 0.0090761670 14816.6145
102 -193.4964657333 0.166E-03 0.5057212152 0.0090768700 14818.8750
103 -193.4964698474 0.165E-03 0.5057941953 0.0090770483 14943.4842
104 -193.4964602125 0.164E-03 0.5057629031 0.0090753789 15033.8022
105 -193.4964491018 0.162E-03 0.5057040498 0.0090735163 15139.0711
106 -193.4964248141 0.163E-03 0.5054863800 0.0090705399 15153.1614
107 -193.4964120002 0.162E-03 0.5053512774 0.0090695490 15180.4701
108 -193.4964156949 0.160E-03 0.5053845528 0.0090697625 15191.1076
109 -193.4964084697 0.159E-03 0.5052799595 0.0090695341 15234.2631
110 -193.4963918221 0.157E-03 0.5051912804 0.0090665849 15341.9933
111 -193.4964048637 0.156E-03 0.5052998251 0.0090682229 15392.4352
112 -193.4963881384 0.156E-03 0.5051452439 0.0090663081 15405.7711
113 -193.4963972612 0.154E-03 0.5052310430 0.0090673512 15507.3411
114 -193.4964093631 0.154E-03 0.5053724146 0.0090682795 15584.3611
115 -193.4963896141 0.154E-03 0.5051745955 0.0090662518 15656.3233
117 -193.4963724017 0.152E-03 0.5050007823 0.0090646591 15680.8854
118 -193.4963632626 0.151E-03 0.5049217038 0.0090635578 15717.5582
119 -193.4963451762 0.150E-03 0.5047705727 0.0090613264 15768.0921
120 -193.4963504190 0.149E-03 0.5047792473 0.0090624879 15854.2671
121 -193.4963439881 0.148E-03 0.5046767659 0.0090623502 15883.7712
122 -193.4963465555 0.147E-03 0.5047067947 0.0090625361 15997.7437
123 -193.4963452531 0.146E-03 0.5046872572 0.0090623990 16043.3710
124 -193.4963847553 0.140E-03 0.5048850335 0.0090695473 16176.1951
125 -193.4963819018 0.139E-03 0.5048327513 0.0090695849 16300.9751
126 -193.4963920282 0.138E-03 0.5049533882 0.0090705467 16355.2883
127 -193.4963668031 0.139E-03 0.5046792366 0.0090685100 16363.6871
128 -193.4963553297 0.139E-03 0.5045502263 0.0090675805 16476.9781
129 -193.4963573212 0.137E-03 0.5045625713 0.0090678155 16500.9931
131 -193.4963538824 0.136E-03 0.5045494780 0.0090671767 16567.9211
132 -193.4963541107 0.135E-03 0.5045322803 0.0090673692 16602.6011
133 -193.4963451206 0.134E-03 0.5044501460 0.0090665095 16614.5849
134 -193.4963805598 0.128E-03 0.5047103717 0.0090716445 16698.3017
135 -193.4963875972 0.127E-03 0.5047660238 0.0090726060 16759.8704
136 -193.4963667249 0.128E-03 0.5045807411 0.0090701931 16769.8459
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 27.603535 GB ] [ VIRT MEM : 45.547760 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 106113.287213 s ] [ CPU TIME: 7261543.534381 s ] <<<<< ..
* Number of generators 20966343
.. >>>>> [ RES MEM : 27.603535 GB ] [ VIRT MEM : 45.547760 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 106113.333775 s ] [ CPU TIME: 7261543.580446 s ] <<<<< ..
* Number of selectors 20966343
* Number of comb teeth 100
* pt2_n_tasks_max 638
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.9037673260972987
Summary at N_det = 20971520
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.42961183
# PT2 -0.06675489 0.00012760
# rPT2 -0.06615485 0.00012646
#
# E+PT2 -193.49636672 0.00012760
# E+rPT2 -193.49576669 0.00012646
# ============ =============================
N_det = 20971520
N_states = 1
* State 1
< S^2 > = 3.975622262795956E-003
E = -193.429611833959
Variance = 0.504580741100817
PT norm = 9.523756163679550E-002
PT2 = -6.675489091223681E-002
rPT2 = -6.615485361239250E-002
E+PT2 = -193.496366724871 +/- 1.276042550843628E-004
E+rPT2 = -193.495766687571 +/- 1.264572632816179E-004
-----
Energy components
=================
State 1
---------
Vnn = 156.890015661540
Ven = -762.961022528721
Vee = 219.393909637089
Vecp = 0.000000000000000E+000
T = 193.247485396133
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0678 -193.52629971
-0.0686 -193.54040380
-0.0696 -193.54494887
-0.0702 -193.55333285
-0.0728 -193.54959990
-0.0768 -193.55079071
-0.0839 -193.55050211
=========== ===================
* Number of unique beta determinants 3027048
* Number of unique alpha determinants 3060083
.. >>>>> [ RES MEM : 33.496841 GB ] [ VIRT MEM : 53.174080 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 123090.568709 s ] [ CPU TIME: 8416146.700372 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 41943040
* Number of threads for diagonalization 72
* Memory(Gb) 64.66508470475674
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -193.4296118344 0.003976 0.487E-03
2 -193.4335723434 0.004961 0.503E-04
Update outputs
2020-11-20 11:01:37 +01:00
3 -193.4336831524 0.005099 0.964E-05
4 -193.4336968084 0.005139 0.438E-06
5 -193.4336985644 0.005143 0.481E-07
6 -193.4336988472 0.005144 0.118E-07
7 -193.4336989128 0.005144 0.312E-08
Update outputs
2020-11-30 09:58:00 +01:00
8 -193.4336989290 0.005144 0.702E-09
9 -193.4336989326 0.005144 0.177E-09
10 -193.4336989334 0.005144 0.455E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 73.300304 GB ] [ VIRT MEM : 100.467098 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 292567.412516 s ] [ CPU TIME: ************** s ] <<<<< ..
.. >>>>> [ RES MEM : 32.362808 GB ] [ VIRT MEM : 52.027138 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 292571.598330 s ] [ CPU TIME: ************** s ] <<<<< ..
* Energy of state 1 -193.4336989334457
* S^2 of state 1 0.5143696155383150E-02
* Saved determinants 41943040
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 30.249340 GB ] [ VIRT MEM : 45.603046 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 293152.222011 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41932451
.. >>>>> [ RES MEM : 30.249340 GB ] [ VIRT MEM : 45.603046 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 293152.316125 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41932451
* Number of comb teeth 100
* pt2_n_tasks_max 638
* PT2 Energy denominator -193.4336989334457
.. >>>>> [ RES MEM : 36.814507 GB ] [ VIRT MEM : 51.232288 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 293186.075843 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41932451
.. >>>>> [ RES MEM : 36.814507 GB ] [ VIRT MEM : 51.232288 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 293186.166914 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41932451
* Number of comb teeth 100
* pt2_n_tasks_max 638
* Number of tasks 42604215
* Number of fragmented tasks 16241
* Number of threads for PT2 72
* Memory (Gb) 27.66306602496654
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -193.4993537879 0.240E-02 0.5028659551 0.0088237686 4338.1459
4 -193.4985529184 0.182E-02 0.4926796487 0.0087817538 5269.4197
5 -193.4985390083 0.133E-02 0.4925187069 0.0087790129 6044.7152
6 -193.4986349622 0.106E-02 0.4920591520 0.0088086452 6865.7730
7 -193.4982198489 0.102E-02 0.4887166193 0.0087512462 7540.3471
8 -193.4986357668 0.976E-03 0.4924590404 0.0088025998 8397.2568
9 -193.4983236042 0.930E-03 0.4897383535 0.0087632909 9109.8168
10 -193.4984203466 0.764E-03 0.4909144145 0.0087706022 9295.3809
11 -193.4983171688 0.697E-03 0.4903505031 0.0087510258 9496.2141
12 -193.4984570577 0.644E-03 0.4913501430 0.0087715986 10047.8043
13 -193.4984276273 0.594E-03 0.4918064243 0.0087580538 10334.5765
14 -193.4985289319 0.526E-03 0.4921848270 0.0087763589 10896.1968
15 -193.4987275320 0.529E-03 0.4936139400 0.0088047911 11236.2683
16 -193.4987079920 0.491E-03 0.4934724447 0.0088021171 11285.3258
17 -193.4987671713 0.465E-03 0.4937635508 0.0088111623 11450.0461
18 -193.4984834118 0.505E-03 0.4915602967 0.0087731647 11839.5681
19 -193.4985532389 0.482E-03 0.4920460765 0.0087824803 12444.1372
20 -193.4985930142 0.459E-03 0.4923886202 0.0087877758 12981.5565
21 -193.4984274798 0.466E-03 0.4909713439 0.0087683938 13331.0383
22 -193.4984499919 0.445E-03 0.4913313992 0.0087695145 13368.0534
23 -193.4985848833 0.446E-03 0.4925909602 0.0087842483 13558.1093
24 -193.4985600163 0.435E-03 0.4923232113 0.0087826118 13953.4040
25 -193.4985211663 0.419E-03 0.4922253954 0.0087750318 14163.8499
26 -193.4984902803 0.404E-03 0.4921458540 0.0087694265 14233.9699
27 -193.4985234835 0.353E-03 0.4924636800 0.0087716379 14752.3517
28 -193.4986198142 0.354E-03 0.4931149217 0.0087852427 15165.2786
29 -193.4985169153 0.352E-03 0.4922653175 0.0087717849 15578.2766
30 -193.4986196760 0.356E-03 0.4930256229 0.0087863280 16013.8937
31 -193.4986380913 0.344E-03 0.4932566874 0.0087876775 16250.8501
32 -193.4985184914 0.354E-03 0.4922313310 0.0087727769 16580.4226
33 -193.4985101144 0.327E-03 0.4920001761 0.0087741124 16815.7259
34 -193.4985054752 0.318E-03 0.4919781574 0.0087735923 17259.3337
35 -193.4984983729 0.303E-03 0.4920515899 0.0087705506 17487.3844
36 -193.4984926545 0.295E-03 0.4919042619 0.0087707147 17701.8220
37 -193.4985521081 0.289E-03 0.4922886932 0.0087803649 17790.8108
38 -193.4985267603 0.283E-03 0.4921224499 0.0087767822 18058.7451
39 -193.4984712611 0.281E-03 0.4917482054 0.0087689566 18110.5070
40 -193.4984503181 0.266E-03 0.4915852332 0.0087661749 18383.3057
41 -193.4984729277 0.260E-03 0.4920115158 0.0087653776 18723.8340
42 -193.4984697647 0.254E-03 0.4919796193 0.0087650400 19030.5214
43 -193.4985121652 0.252E-03 0.4922774127 0.0087715532 19434.0545
44 -193.4985576442 0.239E-03 0.4927027879 0.0087767166 19755.6546
46 -193.4986233910 0.224E-03 0.4931587798 0.0087865828 20038.5558
47 -193.4985975547 0.221E-03 0.4928476372 0.0087849894 20171.1303
48 -193.4985657943 0.218E-03 0.4924980870 0.0087825656 20717.7616
50 -193.4985315190 0.217E-03 0.4920618217 0.0087813967 20792.0297
51 -193.4984824325 0.218E-03 0.4915985447 0.0087757298 20970.5048
52 -193.4984506369 0.216E-03 0.4912283611 0.0087732467 21141.0227
53 -193.4984532284 0.212E-03 0.4912266844 0.0087735759 21239.8727
54 -193.4984268193 0.208E-03 0.4909127367 0.0087714019 21462.0437
55 -193.4983939864 0.207E-03 0.4906467678 0.0087669237 21641.9690
56 -193.4983944406 0.203E-03 0.4905801580 0.0087680978 21989.6631
58 -193.4983834756 0.196E-03 0.4904608835 0.0087666768 22071.4230
59 -193.4983787695 0.193E-03 0.4905331111 0.0087642580 22282.7327
60 -193.4984531640 0.190E-03 0.4911078850 0.0087745544 22398.3028
62 -193.4984641058 0.185E-03 0.4911055366 0.0087773041 22482.7838
63 -193.4984807916 0.182E-03 0.4912956495 0.0087784851 22750.4640
64 -193.4985001224 0.181E-03 0.4914669914 0.0087809681 22985.0029
65 -193.4985104649 0.178E-03 0.4916185731 0.0087815240 23008.7832
67 -193.4984637199 0.177E-03 0.4912103383 0.0087756593 23020.3941
68 -193.4984623303 0.174E-03 0.4912271589 0.0087756252 23250.3527
69 -193.4984517141 0.174E-03 0.4912012790 0.0087734625 23376.1337
70 -193.4984925865 0.176E-03 0.4914698739 0.0087795850 23404.0668
71 -193.4985614592 0.187E-03 0.4920732259 0.0087880534 23707.4603
72 -193.4985767471 0.185E-03 0.4922681032 0.0087889305 23788.7448
74 -193.4985073797 0.186E-03 0.4917430126 0.0087792502 23962.8191
75 -193.4985013135 0.184E-03 0.4916089589 0.0087799458 24038.4393
76 -193.4984663057 0.185E-03 0.4912763335 0.0087763582 24163.1820
77 -193.4984517317 0.183E-03 0.4911323190 0.0087745935 24288.0487
78 -193.4984533527 0.181E-03 0.4911447881 0.0087747571 24535.1678
80 -193.4984421334 0.172E-03 0.4910190339 0.0087739988 24724.1137
81 -193.4984511039 0.170E-03 0.4910792847 0.0087754712 24782.6341
82 -193.4984440511 0.168E-03 0.4910145351 0.0087747541 24929.9562
83 -193.4984529383 0.166E-03 0.4911173017 0.0087754959 25020.1455
84 -193.4984451944 0.165E-03 0.4910122587 0.0087751297 25109.5571
85 -193.4984441765 0.163E-03 0.4909737854 0.0087753490 25263.1644
86 -193.4984665516 0.162E-03 0.4911598462 0.0087781246 25483.0498
87 -193.4984435838 0.162E-03 0.4909561833 0.0087753658 25616.3507
89 -193.4984569303 0.159E-03 0.4910377340 0.0087775912 25737.0907
90 -193.4984958737 0.160E-03 0.4913752037 0.0087825472 25767.3313
91 -193.4985079168 0.159E-03 0.4915195559 0.0087834056 25948.4970
92 -193.4984883761 0.158E-03 0.4913726699 0.0087807220 26095.4097
93 -193.4984941401 0.157E-03 0.4914413806 0.0087812136 26202.6507
94 -193.4985048869 0.155E-03 0.4915444498 0.0087825415 26267.6829
95 -193.4985083524 0.154E-03 0.4915876974 0.0087826401 26339.4427
96 -193.4985279172 0.153E-03 0.4918072811 0.0087842397 26451.4751
97 -193.4985109835 0.153E-03 0.4917015334 0.0087816646 26601.5449
98 -193.4985117858 0.145E-03 0.4917595580 0.0087813055 26714.9840
100 -193.4985039481 0.142E-03 0.4916441650 0.0087811796 26860.6791
101 -193.4985020782 0.141E-03 0.4916186329 0.0087811824 26908.2017
103 -193.4985017024 0.138E-03 0.4916889896 0.0087800528 27121.0927
104 -193.4984924715 0.137E-03 0.4916093769 0.0087787943 27268.4062
105 -193.4985258351 0.140E-03 0.4918977612 0.0087827920 27493.5875
107 -193.4985184017 0.137E-03 0.4918466651 0.0087815242 27527.6260
108 -193.4985271824 0.136E-03 0.4919579593 0.0087820345 27554.5542
109 -193.4985330141 0.135E-03 0.4920217052 0.0087826132 27674.5797
110 -193.4985506316 0.135E-03 0.4922544980 0.0087835353 27899.3216
111 -193.4985541700 0.134E-03 0.4923050532 0.0087838576 27913.8069
112 -193.4985540139 0.133E-03 0.4923674080 0.0087829198 28030.0180
113 -193.4985446318 0.132E-03 0.4922754682 0.0087819068 28130.2873
114 -193.4985419058 0.131E-03 0.4922880272 0.0087809808 28397.4438
116 -193.4985531293 0.129E-03 0.4924299941 0.0087813371 28460.5271
117 -193.4985581861 0.128E-03 0.4924904352 0.0087816067 28573.6296
118 -193.4985772546 0.128E-03 0.4926421344 0.0087841817 28627.1689
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 39.477123 GB ] [ VIRT MEM : 53.577129 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 321968.567860 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41932451
.. >>>>> [ RES MEM : 39.477123 GB ] [ VIRT MEM : 53.577129 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 321968.655392 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41932451
* Number of comb teeth 100
* pt2_n_tasks_max 638
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.9067506490515795
Summary at N_det = 41943040
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.43369893
# PT2 -0.06487832 0.00012836
# rPT2 -0.06431338 0.00012724
#
# E+PT2 -193.49857725 0.00012836
# E+rPT2 -193.49801231 0.00012724
# ============ =============================
N_det = 41943040
N_states = 1
* State 1
< S^2 > = 5.143696155383150E-003
E = -193.433698933446
Variance = 0.492642134380830
PT norm = 9.372396569397727E-002
PT2 = -6.487832113393965E-002
rPT2 = -6.431338070912919E-002
E+PT2 = -193.498577254580 +/- 1.283578545518244E-004
E+rPT2 = -193.498012314155 +/- 1.272401539145258E-004
-----
Energy components
=================
State 1
---------
Vnn = 156.890015661540
Ven = -762.965366953059
Vee = 219.385653251562
Vecp = 0.000000000000000E+000
T = 193.255999106512
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0662 -193.57644075
-0.0678 -193.55332126
-0.0686 -193.55409444
-0.0696 -193.55360506
-0.0702 -193.55685702
-0.0728 -193.55320080
-0.0768 -193.55253038
=========== ===================
* Number of unique beta determinants 4685533
* Number of unique alpha determinants 4758402
.. >>>>> [ RES MEM : 49.540859 GB ] [ VIRT MEM : 64.471619 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 393199.275336 s ] [ CPU TIME: ************** s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 83885093
* Number of threads for diagonalization 72
* Memory(Gb) 125.3058736585081
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -193.4336986768 0.005144 0.865E-03
2 -193.4406912480 0.006439 0.141E-03
3 -193.4409451779 0.006702 0.220E-04
4 -193.4409829783 0.006801 0.129E-05
5 -193.4409885352 0.006816 0.200E-06
6 -193.4409897360 0.006815 0.582E-07
7 -193.4409900604 0.006816 0.162E-07
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