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Ec/thiophene/cc-pvdz/thiophene.nofci.out

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2020-11-16 09:46:09 +01:00
Date: 16/11/2020 06:28:39
===============
Quantum Package
===============
Git Commit: Fix space in size for EZFIO.cfg
Git Date : Fri Oct 16 14:24:01 2020 +0200
Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
EZFIO Dir : thiophene
Task server running : tcp://172.28.1.51:41279
* mo_num 94
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.010899 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.001107 s ] [ CPU TIME: 0.150885 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.010899 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.008673 s ] [ CPU TIME: 0.625826 s ] <<<<< ..
* N_int 2
MO map initialized: 9970345
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.011105 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.027722 s ] [ CPU TIME: 1.823926 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011105 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.029957 s ] [ CPU TIME: 1.965378 s ] <<<<< ..
AO map initialized : 12253725
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.011345 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.034835 s ] [ CPU TIME: 2.262056 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011379 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.038165 s ] [ CPU TIME: 2.468689 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.011414 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.043801 s ] [ CPU TIME: 2.784490 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.011467 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.048594 s ] [ CPU TIME: 3.043905 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.011681 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.064097 s ] [ CPU TIME: 4.060487 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.011681 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.065298 s ] [ CPU TIME: 4.140165 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.013149 GB ] [ VIRT MEM : 5.002678 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.137944 s ] [ CPU TIME: 8.369059 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.013309 GB ] [ VIRT MEM : 5.002678 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.141786 s ] [ CPU TIME: 8.612243 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.013336 GB ] [ VIRT MEM : 5.002678 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.145354 s ] [ CPU TIME: 8.837131 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.013348 GB ] [ VIRT MEM : 5.002678 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.148496 s ] [ CPU TIME: 9.039091 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 1.234796 -0.052169
C 6.000000 0.000000 -1.234796 -0.052169
C 6.000000 0.000000 0.711065 -1.313935
C 6.000000 0.000000 -0.711065 -1.313935
S 16.000000 0.000000 0.000000 1.149641
H 1.000000 0.000000 2.270319 0.235893
H 1.000000 0.000000 -2.270319 0.235893
H 1.000000 0.000000 1.316382 -2.205444
H 1.000000 0.000000 -1.316382 -2.205444
================ ============ ============ ============ ============
Sorting the map
AO integrals provided:
Size of AO map : 75.5437183380127 MB
Number of AO integrals : 6433296
cpu time : 420.173278000000 s
wall time : 6.52407884597778 s ( x 64.4034641394692 )
AO -> MO integrals transformation
---------------------------------
Read mo_coef
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.097908 GB ] [ VIRT MEM : 5.155170 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.650431 s ] [ CPU TIME: 424.860656 s ] <<<<< ..
Buffers : 28.68890 MB / core
17.17172 % in 3.77883005142212 s 107.784572601318 MB
Molecular integrals provided:
Size of MO map 107.628494262695 MB
Number of MO integrals: 5546972
cpu time : 301.380500000000 s
wall time : 5.72310400009155 s ( x 52.6603220901068 )
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.712376 GB ] [ VIRT MEM : 5.833267 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.318198 s ] [ CPU TIME: 726.082034 s ] <<<<< ..
* mo_label Natural
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.712376 GB ] [ VIRT MEM : 5.833267 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.320383 s ] [ CPU TIME: 726.237259 s ] <<<<< ..
* Number of determinants 1
* Dimension of the psi arrays 100000
Read psi_coef 1 1
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.713295 GB ] [ VIRT MEM : 5.837177 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.348297 s ] [ CPU TIME: 728.216655 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.713295 GB ] [ VIRT MEM : 5.837177 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.349107 s ] [ CPU TIME: 728.274510 s ] <<<<< ..
Read psi_det
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 0.716312 GB ] [ VIRT MEM : 5.837177 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.382133 s ] [ CPU TIME: 730.618586 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.716385 GB ] [ VIRT MEM : 5.837177 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.470330 s ] [ CPU TIME: 736.843770 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 0.716385 GB ] [ VIRT MEM : 5.837177 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.471130 s ] [ CPU TIME: 736.901182 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.716877 GB ] [ VIRT MEM : 5.840164 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.472267 s ] [ CPU TIME: 736.975218 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 0.727783 GB ] [ VIRT MEM : 5.859715 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.474579 s ] [ CPU TIME: 737.136606 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.727783 GB ] [ VIRT MEM : 5.859715 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.475341 s ] [ CPU TIME: 737.190783 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 0.727783 GB ] [ VIRT MEM : 5.859715 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.506851 s ] [ CPU TIME: 739.422629 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 0.727783 GB ] [ VIRT MEM : 5.859715 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.507667 s ] [ CPU TIME: 739.480609 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 1.453678 GB ] [ VIRT MEM : 7.747112 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.908053 s ] [ CPU TIME: 765.807648 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 1.453678 GB ] [ VIRT MEM : 7.747112 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.948092 s ] [ CPU TIME: 766.647434 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.457222 GB ] [ VIRT MEM : 7.813332 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.968387 s ] [ CPU TIME: 767.910679 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.457222 GB ] [ VIRT MEM : 7.813332 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.969237 s ] [ CPU TIME: 767.969061 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 1.457909 GB ] [ VIRT MEM : 7.813332 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.978553 s ] [ CPU TIME: 768.395523 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.457909 GB ] [ VIRT MEM : 7.813332 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.986727 s ] [ CPU TIME: 768.958920 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 1.458084 GB ] [ VIRT MEM : 7.813332 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.992154 s ] [ CPU TIME: 769.336845 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.458084 GB ] [ VIRT MEM : 7.813332 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.992968 s ] [ CPU TIME: 769.393568 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.458084 GB ] [ VIRT MEM : 7.813332 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.000477 s ] [ CPU TIME: 769.910578 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 1.458084 GB ] [ VIRT MEM : 7.813332 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.001289 s ] [ CPU TIME: 769.967325 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.458084 GB ] [ VIRT MEM : 7.813332 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.001654 s ] [ CPU TIME: 769.992439 s ] <<<<< ..
* Nuclear repulsion energy 202.7006509431250
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 1.458084 GB ] [ VIRT MEM : 7.813332 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.002525 s ] [ CPU TIME: 770.052924 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.463184 GB ] [ VIRT MEM : 7.813332 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.011134 s ] [ CPU TIME: 770.651626 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 1.463184 GB ] [ VIRT MEM : 7.813332 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.011945 s ] [ CPU TIME: 770.708054 s ] <<<<< ..
* Target maximum memory (GB) 2000
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.463184 GB ] [ VIRT MEM : 7.813332 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.012940 s ] [ CPU TIME: 770.777010 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.464539 GB ] [ VIRT MEM : 7.813332 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.038298 s ] [ CPU TIME: 772.523550 s ] <<<<< ..
* Energy of state 1 -551.3194916497844
* 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 : 1.464642 GB ] [ VIRT MEM : 7.819584 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.385948 s ] [ CPU TIME: 796.305660 s ] <<<<< ..
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 1.464642 GB ] [ VIRT MEM : 7.819584 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.386865 s ] [ CPU TIME: 796.371306 s ] <<<<< ..
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 1.464642 GB ] [ VIRT MEM : 7.822571 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.387907 s ] [ CPU TIME: 796.445414 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.464642 GB ] [ VIRT MEM : 7.822571 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.388278 s ] [ CPU TIME: 796.472367 s ] <<<<< ..
* Number of generators 1
.. >>>>> [ RES MEM : 1.464642 GB ] [ VIRT MEM : 7.822571 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.388667 s ] [ CPU TIME: 796.499947 s ] <<<<< ..
* Number of selectors 1
* Number of comb teeth 1
* Number of core MOs 9
* pt2_n_tasks_max 1
* PT2 Energy denominator -551.3194916497844
* Estimated memory/thread (Gb) 0.1490116119384766E-06
* Number of virtual MOs 0
* Number of active MOs 85
Active MOs:
10 11 12 13 14 15
16 17 18 19 20 21
22 23 24 25 26 27
28 29 30 31 32 33
34 35 36 37 38 39
40 41 42 43 44 45
46 47 48 49 50 51
52 53 54 55 56 57
58 59 60 61 62 63
64 65 66 67 68 69
70 71 72 73 74 75
76 77 78 79 80 81
82 83 84 85 86 87
88 89 90 91 92 93
94
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 1.467236 GB ] [ VIRT MEM : 7.833294 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.429029 s ] [ CPU TIME: 798.639685 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 1.467472 GB ] [ VIRT MEM : 7.833298 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.881650 s ] [ CPU TIME: 810.810513 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.467659 GB ] [ VIRT MEM : 7.833298 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.888613 s ] [ CPU TIME: 811.278161 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 : 1.467705 GB ] [ VIRT MEM : 7.833302 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.973610 s ] [ CPU TIME: 817.182770 s ] <<<<< ..
* Number of selectors 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio -0.2553472972684164E-02
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.31949165
# PT2 -0.90157059 0.00000000
# rPT2 -0.59317401 0.00000000
#
# E+PT2 -552.22106224 0.00000000
# E+rPT2 -551.91266566 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -551.319491649784
Variance = 1.94063630777279
PT norm = 0.721047246983532
PT2 = -0.901570591183574
rPT2 = -0.593174007560780
E+PT2 = -552.221062240968 +/- 0.000000000000000E+000
E+rPT2 = -551.912665657345 +/- 0.000000000000000E+000
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.467705 GB ] [ VIRT MEM : 7.833302 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.975796 s ] [ CPU TIME: 817.337386 s ] <<<<< ..
Energy components
=================
Vnn : Nucleus-Nucleus potential energy
Ven : Electron-Nucleus potential energy
Vee : Electron-Electron potential energy
Vecp : Potential energy of the pseudo-potentials
T : Electronic kinetic energy
State 1
---------
Vnn = 202.700650943125
Ven = -1710.41172571303
Vee = 404.973042385983
Vecp = 0.000000000000000E+000
T = 551.418540734138
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.467739 GB ] [ VIRT MEM : 7.833302 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.015490 s ] [ CPU TIME: 820.108246 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.467739 GB ] [ VIRT MEM : 7.833302 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.045366 s ] [ CPU TIME: 822.187279 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.467739 GB ] [ VIRT MEM : 7.833302 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.060853 s ] [ CPU TIME: 823.262408 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.467976 GB ] [ VIRT MEM : 7.833302 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.094681 s ] [ CPU TIME: 825.611919 s ] <<<<< ..
* Energy of state 1 -551.3431960349868
* 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 : 1.468147 GB ] [ VIRT MEM : 7.833302 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.180887 s ] [ CPU TIME: 831.638705 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 1.468147 GB ] [ VIRT MEM : 7.833302 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.181280 s ] [ CPU TIME: 831.667067 s ] <<<<< ..
* Number of selectors 5
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -551.3431960349868
.. >>>>> [ RES MEM : 1.471668 GB ] [ VIRT MEM : 7.836288 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.188253 s ] [ CPU TIME: 832.160275 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 1.471668 GB ] [ VIRT MEM : 7.836288 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.188674 s ] [ CPU TIME: 832.189924 s ] <<<<< ..
* Number of selectors 5
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 5
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.4830987565219403E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
4 -552.1876486820 0.00 1.9019103867 0.4473898832 0.2847
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.474869 GB ] [ VIRT MEM : 7.838558 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.491111 s ] [ CPU TIME: 846.774101 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 1.474869 GB ] [ VIRT MEM : 7.838558 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.491506 s ] [ CPU TIME: 846.801851 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 0.3664576440758343E-01
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.34319603
# PT2 -0.84445265 0.00000000
# rPT2 -0.58343136 0.00000000
#
# E+PT2 -552.18764868 0.00000000
# E+rPT2 -551.92662739 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -551.343196034987
Variance = 1.90191038668636
PT norm = 0.668872097759156
PT2 = -0.844452647024463
rPT2 = -0.583431359337949
E+PT2 = -552.187648682011 +/- 0.000000000000000E+000
E+rPT2 = -551.926627394325 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 202.700650943125
Ven = -1710.47621250949
Vee = 404.969675335973
Vecp = 0.000000000000000E+000
T = 551.462690195401
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5932 -552.76271580
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.474892 GB ] [ VIRT MEM : 7.838558 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.569630 s ] [ CPU TIME: 852.228879 s ] <<<<< ..
* Energy of state 1 -551.3634429387139
* S^2 of state 1 0.3553370946284419E-01
* Saved determinants 10
--------------------------------------------------------------------------------
* Number of unique beta determinants 8
* Number of unique alpha determinants 8
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.475060 GB ] [ VIRT MEM : 7.838558 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.720405 s ] [ CPU TIME: 862.866083 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 1.475060 GB ] [ VIRT MEM : 7.838558 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.720802 s ] [ CPU TIME: 862.894933 s ] <<<<< ..
* Number of selectors 10
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -551.3634429387139
.. >>>>> [ RES MEM : 1.475060 GB ] [ VIRT MEM : 7.838558 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.725385 s ] [ CPU TIME: 863.218170 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 1.475060 GB ] [ VIRT MEM : 7.838558 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.725781 s ] [ CPU TIME: 863.246871 s ] <<<<< ..
* Number of selectors 10
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 10
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.4885139688849449E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
9 -552.1562006050 0.00 1.8592471039 0.3908457791 0.2863
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.475079 GB ] [ VIRT MEM : 7.838558 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.028396 s ] [ CPU TIME: 878.445156 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 1.475079 GB ] [ VIRT MEM : 7.838558 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.028739 s ] [ CPU TIME: 878.469443 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 0.6929932054074565E-01
Summary at N_det = 10
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.36344294
# PT2 -0.79275767 0.00000000
# rPT2 -0.56998244 0.00000000
#
# E+PT2 -552.15620061 0.00000000
# E+rPT2 -551.93342538 0.00000000
# ============ =============================
N_det = 10
N_states = 1
* State 1
< S^2 > = 3.553370946284419E-002
E = -551.363442938714
Variance = 1.85924710390089
PT norm = 0.625176598304866
PT2 = -0.792757666314980
rPT2 = -0.569982436763175
E+PT2 = -552.156200605029 +/- 0.000000000000000E+000
E+rPT2 = -551.933425375477 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 202.700650943125
Ven = -1710.52866268776
Vee = 404.958614097673
Vecp = 0.000000000000000E+000
T = 551.505954708250
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5834 -552.22153246
-0.5932 -552.43148840
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.475121 GB ] [ VIRT MEM : 7.838558 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.081357 s ] [ CPU TIME: 882.050640 s ] <<<<< ..
* Energy of state 1 -551.3784932637004
* S^2 of state 1 0.4347774643402923E-01
* Saved determinants 20
--------------------------------------------------------------------------------
* Number of unique beta determinants 12
* Number of unique alpha determinants 12
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.475216 GB ] [ VIRT MEM : 7.838558 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.163043 s ] [ CPU TIME: 887.722844 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 1.475216 GB ] [ VIRT MEM : 7.838558 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.163451 s ] [ CPU TIME: 887.751800 s ] <<<<< ..
* Number of selectors 20
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -551.3784932637004
.. >>>>> [ RES MEM : 1.475216 GB ] [ VIRT MEM : 7.838558 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.167839 s ] [ CPU TIME: 888.062106 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 1.475216 GB ] [ VIRT MEM : 7.838558 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.168229 s ] [ CPU TIME: 888.090162 s ] <<<<< ..
* Number of selectors 20
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 20
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.4993443936109542E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
19 -552.1366835394 0.00 1.8269553445 0.3585760074 0.3290
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.475269 GB ] [ VIRT MEM : 7.838558 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.513436 s ] [ CPU TIME: 905.603956 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 1.475269 GB ] [ VIRT MEM : 7.838558 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.513820 s ] [ CPU TIME: 905.630935 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 0.9339474679577559E-01
Summary at N_det = 20
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.37849326
# PT2 -0.75819028 0.00000000
# rPT2 -0.55807719 0.00000000
#
# E+PT2 -552.13668354 0.00000000
# E+rPT2 -551.93657045 0.00000000
# ============ =============================
N_det = 20
N_states = 1
* State 1
< S^2 > = 4.347774643402923E-002
E = -551.378493263700
Variance = 1.82695534445046
PT norm = 0.598812163696254
PT2 = -0.758190275709307
rPT2 = -0.558077186395746
E+PT2 = -552.136683539410 +/- 0.000000000000000E+000
E+rPT2 = -551.936570450096 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 202.700650943125
Ven = -1710.56901851789
Vee = 404.955314212912
Vecp = 0.000000000000000E+000
T = 551.534560098154
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5700 -552.08400073
-0.5834 -552.15732747
-0.5932 -552.30140781
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.476368 GB ] [ VIRT MEM : 7.838558 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.580557 s ] [ CPU TIME: 910.207470 s ] <<<<< ..
* Energy of state 1 -551.3980085985066
* S^2 of state 1 0.2266294675069595E-01
* Saved determinants 40
--------------------------------------------------------------------------------
* 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 : 1.476418 GB ] [ VIRT MEM : 7.838558 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.661973 s ] [ CPU TIME: 915.871031 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 1.476418 GB ] [ VIRT MEM : 7.838558 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.662356 s ] [ CPU TIME: 915.898022 s ] <<<<< ..
* Number of selectors 40
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -551.3980085985066
.. >>>>> [ RES MEM : 1.476418 GB ] [ VIRT MEM : 7.838558 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.667007 s ] [ CPU TIME: 916.227237 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 1.476418 GB ] [ VIRT MEM : 7.838558 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.667388 s ] [ CPU TIME: 916.253954 s ] <<<<< ..
* Number of selectors 40
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 40
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.5210052430629730E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
37 -552.1187697241 0.00 1.7893201718 0.3256693404 0.3565
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.476616 GB ] [ VIRT MEM : 7.838699 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.041855 s ] [ CPU TIME: 937.174201 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 1.476616 GB ] [ VIRT MEM : 7.838699 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.042233 s ] [ CPU TIME: 937.198796 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 0.1240629690589570
Summary at N_det = 40
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.39800860
# PT2 -0.72076113 0.00000000
# rPT2 -0.54369601 0.00000000
#
# E+PT2 -552.11876972 0.00000000
# E+rPT2 -551.94170460 0.00000000
# ============ =============================
N_det = 40
N_states = 1
* State 1
< S^2 > = 2.266294675069595E-002
E = -551.398008598507
Variance = 1.78932017177021
PT norm = 0.570674460957050
PT2 = -0.720761125568038
rPT2 = -0.543696005941231
E+PT2 = -552.118769724075 +/- 0.000000000000000E+000
E+rPT2 = -551.941704604448 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 202.700650943125
Ven = -1710.57452941686
Vee = 404.927300210001
Vecp = 0.000000000000000E+000
T = 551.548569665226
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5581 -552.13580684
-0.5700 -552.11354918
-0.5834 -552.14284951
-0.5932 -552.23614715
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.477795 GB ] [ VIRT MEM : 7.850582 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.121170 s ] [ CPU TIME: 942.565185 s ] <<<<< ..
* Energy of state 1 -551.4180432648988
* S^2 of state 1 0.2305936882575807E-01
* 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 : 1.477955 GB ] [ VIRT MEM : 7.850582 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.185693 s ] [ CPU TIME: 947.080351 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 1.477955 GB ] [ VIRT MEM : 7.850582 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.186069 s ] [ CPU TIME: 947.107672 s ] <<<<< ..
* Number of selectors 80
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -551.4180432648988
.. >>>>> [ RES MEM : 1.477955 GB ] [ VIRT MEM : 7.850582 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.190598 s ] [ CPU TIME: 947.432372 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 1.477955 GB ] [ VIRT MEM : 7.850582 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.190976 s ] [ CPU TIME: 947.459753 s ] <<<<< ..
* Number of selectors 80
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 80
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.5643269419670105E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
76 -552.1042668452 0.00 1.7457707178 0.3007659679 0.6728
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.479141 GB ] [ VIRT MEM : 7.850582 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.883246 s ] [ CPU TIME: 992.022491 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 1.479141 GB ] [ VIRT MEM : 7.850582 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.883637 s ] [ CPU TIME: 992.048943 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 0.1553661683104918
Summary at N_det = 80
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.41804326
# PT2 -0.68622358 0.00000000
# rPT2 -0.52755345 0.00000000
#
# E+PT2 -552.10426685 0.00000000
# E+rPT2 -551.94559672 0.00000000
# ============ =============================
N_det = 80
N_states = 1
* State 1
< S^2 > = 2.305936882575807E-002
E = -551.418043264899
Variance = 1.74577071779981
PT norm = 0.548421341587501
PT2 = -0.686223580349228
rPT2 = -0.527553454871313
E+PT2 = -552.104266845248 +/- 0.000000000000000E+000
E+rPT2 = -551.945596719770 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 202.700650943125
Ven = -1710.57198003077
Vee = 404.893361255003
Vecp = 0.000000000000000E+000
T = 551.559924567745
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5437 -552.07279464
-0.5581 -552.10129237
-0.5700 -552.10073554
-0.5834 -552.12233594
-0.5932 -552.18785975
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.479301 GB ] [ VIRT MEM : 7.850651 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.955503 s ] [ CPU TIME: 996.871723 s ] <<<<< ..
* Energy of state 1 -551.4437282658141
* S^2 of state 1 0.2602221379258587E-01
* Saved determinants 160
--------------------------------------------------------------------------------
* Number of unique beta determinants 71
* Number of unique alpha determinants 71
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.479366 GB ] [ VIRT MEM : 7.850651 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.044505 s ] [ CPU TIME: 1003.054487 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 1.479366 GB ] [ VIRT MEM : 7.850651 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.044888 s ] [ CPU TIME: 1003.082361 s ] <<<<< ..
* Number of selectors 160
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -551.4437282658141
.. >>>>> [ RES MEM : 1.479366 GB ] [ VIRT MEM : 7.850651 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.049238 s ] [ CPU TIME: 1003.394196 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 1.479366 GB ] [ VIRT MEM : 7.850651 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.049629 s ] [ CPU TIME: 1003.422144 s ] <<<<< ..
* Number of selectors 160
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 160
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.6509703397750854E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
144 -552.0803456515 0.399E-02 1.6727505370 0.2680669958 1.0024
154 -552.0867176733 0.00 1.6893769755 0.2704347073 1.0474
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.479946 GB ] [ VIRT MEM : 7.850651 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.113829 s ] [ CPU TIME: 1073.621853 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 1.479946 GB ] [ VIRT MEM : 7.850651 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.114215 s ] [ CPU TIME: 1073.648930 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 0.1951611634639338
Summary at N_det = 160
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.44372827
# PT2 -0.64298941 0.00000000
# rPT2 -0.50611763 0.00000000
#
# E+PT2 -552.08671767 0.00000000
# E+rPT2 -551.94984590 0.00000000
# ============ =============================
N_det = 160
N_states = 1
* State 1
< S^2 > = 2.602221379258587E-002
E = -551.443728265814
Variance = 1.68937697553756
PT norm = 0.520033371293021
PT2 = -0.642989407465528
rPT2 = -0.506117633430456
E+PT2 = -552.086717673280 +/- 0.000000000000000E+000
E+rPT2 = -551.949845899245 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 202.700650943125
Ven = -1710.56940920079
Vee = 404.851368877502
Vecp = 0.000000000000000E+000
T = 551.573661114346
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5276 -552.05017257
-0.5437 -552.05911170
-0.5581 -552.07746305
-0.5700 -552.08304131
-0.5834 -552.10026582
-0.5932 -552.14680483
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.487537 GB ] [ VIRT MEM : 7.854721 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.279103 s ] [ CPU TIME: 1085.088428 s ] <<<<< ..
* Energy of state 1 -551.4756968721637
* S^2 of state 1 0.2926615157962980E-01
* Saved determinants 320
--------------------------------------------------------------------------------
* Number of unique beta determinants 124
* Number of unique alpha determinants 124
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.487659 GB ] [ VIRT MEM : 7.854721 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.366722 s ] [ CPU TIME: 1090.965837 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 1.487659 GB ] [ VIRT MEM : 7.854721 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.367103 s ] [ CPU TIME: 1090.992768 s ] <<<<< ..
* Number of selectors 320
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -551.4756968721637
.. >>>>> [ RES MEM : 1.487659 GB ] [ VIRT MEM : 7.854721 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.372074 s ] [ CPU TIME: 1091.339685 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 1.487659 GB ] [ VIRT MEM : 7.854721 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.372461 s ] [ CPU TIME: 1091.366846 s ] <<<<< ..
* Number of selectors 320
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 320
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.8242571353912353E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
139 -552.0612519170 0.491E-02 1.5964117502 0.2368968100 1.0348
313 -552.0708615597 0.00 1.6204910873 0.2404302637 1.7605
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.487766 GB ] [ VIRT MEM : 7.854721 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.150584 s ] [ CPU TIME: 1214.540177 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 1.487766 GB ] [ VIRT MEM : 7.854721 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.150999 s ] [ CPU TIME: 1214.570178 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 0.2438054490010229
Summary at N_det = 320
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.47569687
# PT2 -0.59516469 0.00000000
# rPT2 -0.47980504 0.00000000
#
# E+PT2 -552.07086156 0.00000000
# E+rPT2 -551.95550191 0.00000000
# ============ =============================
N_det = 320
N_states = 1
* State 1
< S^2 > = 2.926615157962980E-002
E = -551.475696872164
Variance = 1.62049108734874
PT norm = 0.490336887972512
PT2 = -0.595164687578366
rPT2 = -0.479805036197631
E+PT2 = -552.070861559742 +/- 0.000000000000000E+000
E+rPT2 = -551.955501908361 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 202.700650943125
Ven = -1710.56355488830
Vee = 404.800835397883
Vecp = 0.000000000000000E+000
T = 551.586371675128
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5061 -552.05863812
-0.5276 -552.05511103
-0.5437 -552.05806630
-0.5581 -552.06831068
-0.5700 -552.07331180
-0.5834 -552.08574234
-0.5932 -552.11823009
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.496857 GB ] [ VIRT MEM : 7.988544 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.508550 s ] [ CPU TIME: 1239.839802 s ] <<<<< ..
* Energy of state 1 -551.5160834923416
* S^2 of state 1 0.3152988909947600E-01
* Saved determinants 640
--------------------------------------------------------------------------------
* Number of unique beta determinants 191
* Number of unique alpha determinants 191
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.496857 GB ] [ VIRT MEM : 7.988544 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.597285 s ] [ CPU TIME: 1245.680976 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 1.496857 GB ] [ VIRT MEM : 7.988544 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.597672 s ] [ CPU TIME: 1245.708552 s ] <<<<< ..
* Number of selectors 640
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -551.5160834923416
.. >>>>> [ RES MEM : 1.496857 GB ] [ VIRT MEM : 7.988544 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.602934 s ] [ CPU TIME: 1246.080751 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 1.496857 GB ] [ VIRT MEM : 7.988544 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.603306 s ] [ CPU TIME: 1246.107433 s ] <<<<< ..
* Number of selectors 640
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 640
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1170830726623535E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -551.9594407755 0.907E-01 1.4655298815 0.1558825246 1.0417
400 -552.0543053530 0.473E-02 1.5438488237 0.2058285131 2.0625
624 -552.0546249935 0.00 1.5344784707 0.2068222048 2.8273
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.498524 GB ] [ VIRT MEM : 7.988544 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.447296 s ] [ CPU TIME: 1444.665506 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 1.498524 GB ] [ VIRT MEM : 7.988544 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.447690 s ] [ CPU TIME: 1444.693403 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 0.3041826533937680
Summary at N_det = 640
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.51608349
# PT2 -0.53854150 0.00000000
# rPT2 -0.44624759 0.00000000
#
# E+PT2 -552.05462499 0.00000000
# E+rPT2 -551.96233108 0.00000000
# ============ =============================
N_det = 640
N_states = 1
* State 1
< S^2 > = 3.152988909947600E-002
E = -551.516083492342
Variance = 1.53447847073190
PT norm = 0.454777093529340
PT2 = -0.538541501157158
rPT2 = -0.446247590585936
E+PT2 = -552.054624993499 +/- 0.000000000000000E+000
E+rPT2 = -551.962331082928 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 202.700650943125
Ven = -1710.54823168470
Vee = 404.730269744578
Vecp = 0.000000000000000E+000
T = 551.601227504654
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4798 -552.05314558
-0.5061 -552.05533890
-0.5276 -552.05461074
-0.5437 -552.05630012
-0.5581 -552.06247798
-0.5700 -552.06634322
-0.5834 -552.07509332
=========== ===================
* Number of unique alpha determinants 326
* Number of unique beta determinants 327
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.498772 GB ] [ VIRT MEM : 7.988544 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.518142 s ] [ CPU TIME: 1449.603769 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 1.498772 GB ] [ VIRT MEM : 7.988544 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.519059 s ] [ CPU TIME: 1449.669589 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 1.498772 GB ] [ VIRT MEM : 7.988544 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.520299 s ] [ CPU TIME: 1449.757991 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.498772 GB ] [ VIRT MEM : 7.988544 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.521082 s ] [ CPU TIME: 1449.813948 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.498772 GB ] [ VIRT MEM : 7.988544 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.521449 s ] [ CPU TIME: 1449.840293 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) 0.2788126468658447E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -551.5163005342 0.031586 0.244E-01
2 -551.5638423761 0.039198 0.189E-02
3 -551.5644868973 0.038027 0.679E-04
4 -551.5645553632 0.038308 0.809E-06
5 -551.5645565918 0.038276 0.132E-07
6 -551.5645566122 0.038270 0.231E-09
7 -551.5645566126 0.038271 0.311E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.500122 GB ] [ VIRT MEM : 7.988544 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.549184 s ] [ CPU TIME: 1451.827206 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.500122 GB ] [ VIRT MEM : 7.988544 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.549594 s ] [ CPU TIME: 1451.856841 s ] <<<<< ..
* Energy of state 1 -551.5645566126260
* S^2 of state 1 0.3827091235094234E-01
* Saved determinants 1280
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.500332 GB ] [ VIRT MEM : 7.988544 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.682453 s ] [ CPU TIME: 1460.441448 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 1.500332 GB ] [ VIRT MEM : 7.988544 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.682838 s ] [ CPU TIME: 1460.469620 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 68
* pt2_n_tasks_max 1
* PT2 Energy denominator -551.5645566126260
.. >>>>> [ RES MEM : 1.500332 GB ] [ VIRT MEM : 7.988544 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.691887 s ] [ CPU TIME: 1461.116733 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 1.500332 GB ] [ VIRT MEM : 7.988544 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.692264 s ] [ CPU TIME: 1461.144244 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 68
* pt2_n_tasks_max 1
* Number of tasks 1280
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1864177584648132E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -552.0380604880 0.361E-03 1.4260064166 0.1711755071 1.6998
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.497932 GB ] [ VIRT MEM : 7.985542 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.778981 s ] [ CPU TIME: 1604.081634 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 1.497932 GB ] [ VIRT MEM : 7.985542 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.779371 s ] [ CPU TIME: 1604.106879 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 68
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.3759898666385825
Summary at N_det = 1280
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.56455661
# PT2 -0.47341006 0.00024983
# rPT2 -0.40421373 0.00021331
#
# E+PT2 -552.03796668 0.00024983
# E+rPT2 -551.96877035 0.00021331
# ============ =============================
N_det = 1280
N_states = 1
* State 1
< S^2 > = 3.827091235094234E-002
E = -551.564556612626
Variance = 1.42495498331134
PT norm = 0.413748083642125
PT2 = -0.473410063736244
rPT2 = -0.404213734476621
E+PT2 = -552.037966676362 +/- 2.498287104907646E-004
E+rPT2 = -551.968770347103 +/- 2.133123137475443E-004
-----
Energy components
=================
State 1
---------
Vnn = 202.700650943125
Ven = -1710.53711342645
Vee = 404.650632602669
Vecp = 0.000000000000000E+000
T = 551.621273268032
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4462 -552.03069279
-0.4798 -552.03962439
-0.5061 -552.04449870
-0.5276 -552.04646224
-0.5437 -552.04875726
-0.5581 -552.05344089
-0.5700 -552.05684118
=========== ===================
* Number of unique alpha determinants 549
* Number of unique beta determinants 548
.. >>>>> [ RES MEM : 1.497974 GB ] [ VIRT MEM : 7.985542 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.845424 s ] [ CPU TIME: 1608.583160 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) 0.5141489207744598E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -551.5645960657 0.038245 0.247E-01
2 -551.6179482046 0.044335 0.170E-02
3 -551.6186658418 0.042828 0.784E-04
4 -551.6187454176 0.043251 0.133E-05
5 -551.6187474594 0.043246 0.377E-07
6 -551.6187475113 0.043239 0.643E-09
7 -551.6187475123 0.043240 0.113E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.500889 GB ] [ VIRT MEM : 7.987854 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.882608 s ] [ CPU TIME: 1611.229753 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.500889 GB ] [ VIRT MEM : 7.987854 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.882994 s ] [ CPU TIME: 1611.257967 s ] <<<<< ..
* Energy of state 1 -551.6187475123303
* S^2 of state 1 0.4323968121459122E-01
* Saved determinants 2560
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.500294 GB ] [ VIRT MEM : 7.986698 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.162257 s ] [ CPU TIME: 1629.183113 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 1.500294 GB ] [ VIRT MEM : 7.986698 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.162654 s ] [ CPU TIME: 1629.211386 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 85
* pt2_n_tasks_max 1
* PT2 Energy denominator -551.6187475123303
.. >>>>> [ RES MEM : 1.500294 GB ] [ VIRT MEM : 7.986698 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.170286 s ] [ CPU TIME: 1629.755394 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 1.500294 GB ] [ VIRT MEM : 7.986698 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.170680 s ] [ CPU TIME: 1629.783799 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 85
* pt2_n_tasks_max 1
* Number of tasks 2560
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.3250522613525390E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -552.0253345164 0.572E-03 1.3016402029 0.1377694474 3.0100
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.500759 GB ] [ VIRT MEM : 7.985561 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.534325 s ] [ CPU TIME: 1864.155026 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 1.500759 GB ] [ VIRT MEM : 7.985561 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.534730 s ] [ CPU TIME: 1864.183567 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 85
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.4545345874677628
Summary at N_det = 2560
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.61874751
# PT2 -0.40651547 0.00038214
# rPT2 -0.35730974 0.00033589
#
# E+PT2 -552.02526298 0.00038214
# E+rPT2 -551.97605725 0.00033589
# ============ =============================
N_det = 2560
N_states = 1
* State 1
< S^2 > = 4.323968121459122E-002
E = -551.618747512330
Variance = 1.30214806494703
PT norm = 0.371095262835715
PT2 = -0.406515470297095
rPT2 = -0.357309740600840
E+PT2 = -552.025262982627 +/- 3.821411669081651E-004
E+rPT2 = -551.976057252931 +/- 3.358857686795264E-004
-----
Energy components
=================
State 1
---------
Vnn = 202.700650943125
Ven = -1710.54280687269
Vee = 404.573155508039
Vecp = 0.000000000000000E+000
T = 551.650252909194
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4042 -552.03156814
-0.4462 -552.03119436
-0.4798 -552.03551758
-0.5061 -552.03907113
-0.5276 -552.04111681
-0.5437 -552.04319719
-0.5581 -552.04671773
=========== ===================
* Number of unique alpha determinants 965
* Number of unique beta determinants 964
.. >>>>> [ RES MEM : 1.501041 GB ] [ VIRT MEM : 7.985561 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.622853 s ] [ CPU TIME: 1870.348350 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) 0.9765498340129852E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -551.6188088223 0.043276 0.249E-01
2 -551.6758881992 0.040305 0.170E-02
3 -551.6766753101 0.038588 0.715E-04
4 -551.6767625652 0.038781 0.122E-05
5 -551.6767646934 0.038758 0.459E-07
6 -551.6767647633 0.038750 0.120E-08
7 -551.6767647654 0.038751 0.269E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.506584 GB ] [ VIRT MEM : 7.991318 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.681979 s ] [ CPU TIME: 1874.590772 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.505383 GB ] [ VIRT MEM : 7.989017 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.682589 s ] [ CPU TIME: 1874.634887 s ] <<<<< ..
* Energy of state 1 -551.6767647654234
* S^2 of state 1 0.3875101845517976E-01
* Saved determinants 5120
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.504765 GB ] [ VIRT MEM : 7.987862 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.878480 s ] [ CPU TIME: 1884.757629 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 1.504765 GB ] [ VIRT MEM : 7.987862 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.878876 s ] [ CPU TIME: 1884.786519 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 100
* pt2_n_tasks_max 1
* PT2 Energy denominator -551.6767647654234
.. >>>>> [ RES MEM : 1.504055 GB ] [ VIRT MEM : 7.987480 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.885513 s ] [ CPU TIME: 1885.262421 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 1.504055 GB ] [ VIRT MEM : 7.987480 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.885922 s ] [ CPU TIME: 1885.292076 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 100
* pt2_n_tasks_max 1
* Number of tasks 5120
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.6023156046867371E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -552.0177333090 0.109E-02 1.1716242506 0.1071260235 5.6837
16 -552.0181457419 0.143E-03 1.1728481479 0.1072473425 6.7943
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.548656 GB ] [ VIRT MEM : 8.026722 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.325412 s ] [ CPU TIME: 2406.006191 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 1.548656 GB ] [ VIRT MEM : 8.026722 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.325814 s ] [ CPU TIME: 2406.034977 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 100
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.5357401030801414
Summary at N_det = 5120
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.67676477
# PT2 -0.34135419 0.00012669
# rPT2 -0.30829534 0.00011442
#
# E+PT2 -552.01811896 0.00012669
# E+rPT2 -551.98506011 0.00011442
# ============ =============================
N_det = 5120
N_states = 1
* State 1
< S^2 > = 3.875101845517976E-002
E = -551.676764765423
Variance = 1.17288653040383
PT norm = 0.327461604357980
PT2 = -0.341354190398810
rPT2 = -0.308295341126963
E+PT2 = -552.018118955822 +/- 1.266865169449725E-004
E+rPT2 = -551.985060106550 +/- 1.144174117567041E-004
-----
Energy components
=================
State 1
---------
Vnn = 202.700650943125
Ven = -1710.56526839562
Vee = 404.502497024177
Vecp = 0.000000000000000E+000
T = 551.685355662897
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3573 -552.04168709
-0.4042 -552.03722846
-0.4462 -552.03522063
-0.4798 -552.03676952
-0.5061 -552.03870575
-0.5276 -552.04003988
-0.5437 -552.04149675
=========== ===================
* Number of unique alpha determinants 1706
* Number of unique beta determinants 1706
.. >>>>> [ RES MEM : 1.547428 GB ] [ VIRT MEM : 8.024803 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.444601 s ] [ CPU TIME: 2427.784323 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) 0.1874468848109245E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -551.6767796225 0.038762 0.233E-01
2 -551.7362064912 0.032884 0.148E-02
3 -551.7370130608 0.031551 0.734E-04
4 -551.7371080471 0.031663 0.160E-05
5 -551.7371106655 0.031647 0.745E-07
6 -551.7371107816 0.031641 0.201E-08
7 -551.7371107852 0.031642 0.578E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.557297 GB ] [ VIRT MEM : 8.036282 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.573646 s ] [ CPU TIME: 2437.012339 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.553757 GB ] [ VIRT MEM : 8.029392 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.574599 s ] [ CPU TIME: 2437.081106 s ] <<<<< ..
* Energy of state 1 -551.7371107852284
* S^2 of state 1 0.3164161553826666E-01
* Saved determinants 10240
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.552391 GB ] [ VIRT MEM : 8.028713 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.998891 s ] [ CPU TIME: 2459.776631 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 1.552391 GB ] [ VIRT MEM : 8.028713 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.999300 s ] [ CPU TIME: 2459.806503 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 100
* pt2_n_tasks_max 2
* PT2 Energy denominator -551.7371107852284
.. >>>>> [ RES MEM : 1.550068 GB ] [ VIRT MEM : 8.028713 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39.008823 s ] [ CPU TIME: 2460.489652 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 1.550068 GB ] [ VIRT MEM : 8.028713 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39.009224 s ] [ CPU TIME: 2460.518899 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 100
* pt2_n_tasks_max 2
* Number of tasks 10604
* Number of fragmented tasks 364
* Number of threads for PT2 72
* Memory (Gb) 0.1157201111316681
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -552.0149153012 0.562E-03 1.0301974212 0.0804584480 5.6282
10 -552.0154982866 0.256E-03 1.0330056509 0.0805992032 6.7494
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.683918 GB ] [ VIRT MEM : 8.158005 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46.757673 s ] [ CPU TIME: 3007.996336 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 1.683918 GB ] [ VIRT MEM : 8.158005 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46.758097 s ] [ CPU TIME: 3008.026884 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 100
* pt2_n_tasks_max 2
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.6177660448843986
Summary at N_det = 10240
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.73711079
# PT2 -0.27819362 0.00025286
# rPT2 -0.25746112 0.00023401
#
# E+PT2 -552.01530440 0.00025286
# E+rPT2 -551.99457190 0.00023401
# ============ =============================
N_det = 10240
N_states = 1
* State 1
< S^2 > = 3.164161553826666E-002
E = -551.737110785228
Variance = 1.03253874464706
PT norm = 0.283772302161710
PT2 = -0.278193616798644
rPT2 = -0.257461117605707
E+PT2 = -552.015304402027 +/- 2.528552897690627E-004
E+rPT2 = -551.994571902834 +/- 2.340111403187843E-004
-----
Energy components
=================
State 1
---------
Vnn = 202.700650943125
Ven = -1710.56412704131
Vee = 404.412769861598
Vecp = 0.000000000000000E+000
T = 551.713595451360
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3083 -552.04274649
-0.3573 -552.04228682
-0.4042 -552.03975784
-0.4462 -552.03796405
-0.4798 -552.03841488
-0.5061 -552.03943045
-0.5276 -552.04023302
=========== ===================
* Number of unique alpha determinants 2998
* Number of unique beta determinants 2998
.. >>>>> [ RES MEM : 1.686134 GB ] [ VIRT MEM : 8.154099 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46.872635 s ] [ CPU TIME: 3016.091196 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) 0.3614177927374840E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -551.7371191097 0.031648 0.203E-01
2 -551.7938325189 0.024371 0.101E-02
3 -551.7945628953 0.023397 0.863E-04
4 -551.7946615149 0.023445 0.223E-05
5 -551.7946650068 0.023443 0.109E-06
6 -551.7946651850 0.023438 0.342E-08
7 -551.7946651916 0.023438 0.103E-09
8 -551.7946651918 0.023438 0.299E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.706089 GB ] [ VIRT MEM : 8.177891 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47.256254 s ] [ CPU TIME: 3043.643735 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.697979 GB ] [ VIRT MEM : 8.164021 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47.257812 s ] [ CPU TIME: 3043.756009 s ] <<<<< ..
* Energy of state 1 -551.7946651917746
* S^2 of state 1 0.2343787094617051E-01
* Saved determinants 20480
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.700844 GB ] [ VIRT MEM : 8.164021 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47.898625 s ] [ CPU TIME: 3077.449539 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 1.700844 GB ] [ VIRT MEM : 8.164021 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47.899064 s ] [ CPU TIME: 3077.481105 s ] <<<<< ..
* Number of selectors 20480
* Number of comb teeth 100
* pt2_n_tasks_max 3
* PT2 Energy denominator -551.7946651917746
.. >>>>> [ RES MEM : 1.692001 GB ] [ VIRT MEM : 8.152065 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47.912491 s ] [ CPU TIME: 3078.431336 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 1.692001 GB ] [ VIRT MEM : 8.152065 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47.912917 s ] [ CPU TIME: 3078.461810 s ] <<<<< ..
* Number of selectors 20480
* Number of comb teeth 100
* pt2_n_tasks_max 3
* Number of tasks 21394
* Number of fragmented tasks 457
* Number of threads for PT2 72
* Memory (Gb) 0.2266604363918304
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -552.0152276997 0.174E-02 0.8839061185 0.0587344394 7.3312
8 -552.0151198828 0.659E-03 0.8862205421 0.0585948221 8.3410
11 -552.0148550769 0.510E-03 0.8857183986 0.0585065142 9.4944
12 -552.0151262950 0.525E-03 0.8870703880 0.0585612866 10.9900
15 -552.0153607519 0.461E-03 0.8880802232 0.0586217991 12.0786
19 -552.0153592762 0.365E-03 0.8882078396 0.0586174256 13.8207
22 -552.0154080687 0.309E-03 0.8885796633 0.0586219067 15.0891
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.891102 GB ] [ VIRT MEM : 8.323860 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 64.043603 s ] [ CPU TIME: 4224.080165 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 1.891102 GB ] [ VIRT MEM : 8.323860 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 64.044034 s ] [ CPU TIME: 4224.111524 s ] <<<<< ..
* Number of selectors 20480
* Number of comb teeth 100
* pt2_n_tasks_max 3
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.6944027707957419
Summary at N_det = 20480
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.79466519
# PT2 -0.22066750 0.00025976
# rPT2 -0.20845254 0.00024538
#
# E+PT2 -552.01533269 0.00025976
# E+rPT2 -552.00311773 0.00024538
# ============ =============================
N_det = 20480
N_states = 1
* State 1
< S^2 > = 2.343787094617051E-002
E = -551.794665191775
Variance = 0.888339430602253
PT norm = 0.242070810495578
PT2 = -0.220667501861320
rPT2 = -0.208452542002426
E+PT2 = -552.015332693636 +/- 2.597580555590024E-004
E+rPT2 = -552.003117733777 +/- 2.453792539914216E-004
-----
Energy components
=================
State 1
---------
Vnn = 202.700650943125
Ven = -1710.62859923389
Vee = 404.379343457508
Vecp = 0.000000000000000E+000
T = 551.753939641484
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2575 -552.03946648
-0.3083 -552.04093456
-0.3573 -552.04128330
-0.4042 -552.04004884
-0.4462 -552.03886263
-0.4798 -552.03902343
-0.5061 -552.03964053
=========== ===================
* Number of unique alpha determinants 5509
* Number of unique beta determinants 5509
.. >>>>> [ RES MEM : 1.893219 GB ] [ VIRT MEM : 8.323860 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 64.284358 s ] [ CPU TIME: 4241.128814 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) 0.7072030752897263E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -551.7946708503 0.023437 0.156E-01
2 -551.8431316370 0.014698 0.651E-03
3 -551.8437843799 0.014130 0.930E-04
4 -551.8438775709 0.014162 0.242E-05
5 -551.8438818581 0.014156 0.158E-06
6 -551.8438821245 0.014152 0.733E-08
7 -551.8438821384 0.014151 0.372E-09
8 -551.8438821391 0.014152 0.211E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.929054 GB ] [ VIRT MEM : 8.375141 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 65.418863 s ] [ CPU TIME: 4322.609260 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.912769 GB ] [ VIRT MEM : 8.347301 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 65.421465 s ] [ CPU TIME: 4322.796245 s ] <<<<< ..
* Energy of state 1 -551.8438821390533
* S^2 of state 1 0.1415154201193494E-01
* Saved determinants 40960
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.897297 GB ] [ VIRT MEM : 8.329552 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 67.149635 s ] [ CPU TIME: 4366.092484 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 1.897297 GB ] [ VIRT MEM : 8.329552 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 67.150128 s ] [ CPU TIME: 4366.128474 s ] <<<<< ..
* Number of selectors 40960
* Number of comb teeth 100
* pt2_n_tasks_max 5
* PT2 Energy denominator -551.8438821390533
.. >>>>> [ RES MEM : 1.902771 GB ] [ VIRT MEM : 8.334457 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 67.167289 s ] [ CPU TIME: 4367.360201 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 1.902771 GB ] [ VIRT MEM : 8.334457 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 67.167802 s ] [ CPU TIME: 4367.397152 s ] <<<<< ..
* Number of selectors 40960
* Number of comb teeth 100
* pt2_n_tasks_max 5
* Number of tasks 51456
* Number of fragmented tasks 8858
* Number of threads for PT2 72
* Memory (Gb) 0.4485410869121552
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -552.0193472579 0.123E-02 0.7658791940 0.0428136815 9.1446
6 -552.0199161476 0.751E-03 0.7677777428 0.0429620835 10.2891
8 -552.0200839120 0.500E-03 0.7690683807 0.0430036383 12.0359
9 -552.0199834508 0.440E-03 0.7687093673 0.0429725097 13.3307
12 -552.0198181933 0.302E-03 0.7681317830 0.0429216356 17.2431
17 -552.0197644555 0.236E-03 0.7660258613 0.0429798479 18.4521
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.259346 GB ] [ VIRT MEM : 8.648716 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 86.399830 s ] [ CPU TIME: 5734.096799 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 2.259346 GB ] [ VIRT MEM : 8.648716 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 86.400307 s ] [ CPU TIME: 5734.130614 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 0.7563185149941648
Summary at N_det = 40960
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.84388214
# PT2 -0.17570295 0.00028735
# rPT2 -0.16846884 0.00027552
#
# E+PT2 -552.01958509 0.00028735
# E+rPT2 -552.01235098 0.00027552
# ============ =============================
N_det = 40960
N_states = 1
* State 1
< S^2 > = 1.415154201193494E-002
E = -551.843882139053
Variance = 0.765066897584995
PT norm = 0.207220536715411
PT2 = -0.175702947287043
rPT2 = -0.168468836349172
E+PT2 = -552.019585086340 +/- 2.873528103410997E-004
E+rPT2 = -552.012350975402 +/- 2.755218072736295E-004
-----
Energy components
=================
State 1
---------
Vnn = 202.700650943125
Ven = -1710.61507618315
Vee = 404.295611155518
Vecp = 0.000000000000000E+000
T = 551.774931945456
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2085 -552.05125466
-0.2575 -552.04539362
-0.3083 -552.04413059
-0.3573 -552.04350238
-0.4042 -552.04222626
-0.4462 -552.04105503
-0.4798 -552.04089195
=========== ===================
* Number of unique alpha determinants 10667
* Number of unique beta determinants 10665
.. >>>>> [ RES MEM : 2.264599 GB ] [ VIRT MEM : 8.648716 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 86.903918 s ] [ CPU TIME: 5770.129203 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) 0.1402791291475296
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -551.8438827565 0.014152 0.104E-01
2 -551.8791467503 0.007384 0.322E-03
3 -551.8796952658 0.007135 0.617E-04
4 -551.8797480552 0.007169 0.332E-05
5 -551.8797532658 0.007176 0.410E-06
6 -551.8797538406 0.007178 0.268E-07
7 -551.8797538947 0.007178 0.258E-08
8 -551.8797538993 0.007178 0.183E-09
9 -551.8797538997 0.007178 0.871E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.353943 GB ] [ VIRT MEM : 8.752201 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 90.927488 s ] [ CPU TIME: 6059.080488 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.317348 GB ] [ VIRT MEM : 8.696529 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 90.932910 s ] [ CPU TIME: 6059.470350 s ] <<<<< ..
* Energy of state 1 -551.8797538996629
* S^2 of state 1 0.7178243260018499E-02
* Saved determinants 81920
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.287472 GB ] [ VIRT MEM : 8.661331 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 92.240825 s ] [ CPU TIME: 6114.382157 s ] <<<<< ..
* Number of generators 81920
.. >>>>> [ RES MEM : 2.287472 GB ] [ VIRT MEM : 8.661331 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 92.241417 s ] [ CPU TIME: 6114.424871 s ] <<<<< ..
* Number of selectors 81920
* Number of comb teeth 100
* pt2_n_tasks_max 9
* PT2 Energy denominator -551.8797538996629
.. >>>>> [ RES MEM : 2.296963 GB ] [ VIRT MEM : 8.671120 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 92.270281 s ] [ CPU TIME: 6116.497550 s ] <<<<< ..
* Number of generators 81920
.. >>>>> [ RES MEM : 2.296963 GB ] [ VIRT MEM : 8.671120 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 92.270860 s ] [ CPU TIME: 6116.539167 s ] <<<<< ..
* Number of selectors 81920
* Number of comb teeth 100
* pt2_n_tasks_max 9
* Number of tasks 109168
* Number of fragmented tasks 11800
* Number of threads for PT2 72
* Memory (Gb) 0.8923023879528046
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -552.0247470955 0.497E-03 0.6784045051 0.0328660355 12.2134
4 -552.0238750119 0.103E-02 0.6745069786 0.0326729052 14.5908
6 -552.0224823786 0.116E-02 0.6660501444 0.0324311697 17.5463
7 -552.0227956412 0.103E-02 0.6668223416 0.0325258552 19.2315
8 -552.0230399191 0.870E-03 0.6662142591 0.0326621419 20.5881
9 -552.0229449691 0.770E-03 0.6657153971 0.0326428513 23.3094
11 -552.0229350737 0.603E-03 0.6654295923 0.0326500739 24.6027
12 -552.0233324241 0.684E-03 0.6670232581 0.0327440722 26.5496
14 -552.0234465268 0.583E-03 0.6669245381 0.0327979817 29.0247
17 -552.0230879521 0.506E-03 0.6651427126 0.0327218671 35.1477
21 -552.0224380713 0.505E-03 0.6617714004 0.0325927860 36.7695
23 -552.0224444570 0.504E-03 0.6622853033 0.0325748989 38.7150
25 -552.0225266699 0.470E-03 0.6626167571 0.0325940932 40.7360
27 -552.0225347636 0.452E-03 0.6628338714 0.0325883496 42.9770
29 -552.0223980953 0.417E-03 0.6621086213 0.0325577891 45.1035
30 -552.0224295577 0.404E-03 0.6622860642 0.0325633262 47.0707
32 -552.0226056806 0.373E-03 0.6631960426 0.0325987741 49.0877
34 -552.0226891629 0.368E-03 0.6633120466 0.0326296408 51.7405
36 -552.0226427323 0.329E-03 0.6628085145 0.0326302077 53.2408
39 -552.0226465548 0.324E-03 0.6625380462 0.0326430198 55.1635
41 -552.0227135718 0.318E-03 0.6629408513 0.0326527778 57.2435
42 -552.0227177484 0.310E-03 0.6630967319 0.0326476202 58.9656
43 -552.0226622913 0.318E-03 0.6628882704 0.0326317372 60.1274
45 -552.0225280084 0.314E-03 0.6624620647 0.0325936370 61.2455
47 -552.0225810497 0.287E-03 0.6630460650 0.0325912529 62.7647
48 -552.0225865286 0.281E-03 0.6631026719 0.0325913092 65.0268
51 -552.0224272380 0.268E-03 0.6620937115 0.0325680881 67.2228
54 -552.0223883176 0.242E-03 0.6619735828 0.0325584737 68.3133
56 -552.0224230352 0.237E-03 0.6621552401 0.0325646284 70.2809
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.134792 GB ] [ VIRT MEM : 9.363422 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 162.865806 s ] [ CPU TIME: 11146.232421 s ] <<<<< ..
* Number of generators 81920
.. >>>>> [ RES MEM : 3.134792 GB ] [ VIRT MEM : 9.363422 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 162.866381 s ] [ CPU TIME: 11146.273171 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 0.8017171492735191
Summary at N_det = 81920
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.87975390
# PT2 -0.14269265 0.00023355
# rPT2 -0.13819192 0.00022618
#
# E+PT2 -552.02244655 0.00023355
# E+rPT2 -552.01794582 0.00022618
# ============ =============================
N_det = 81920
N_states = 1
* State 1
< S^2 > = 7.178243260018499E-003
E = -551.879753899663
Variance = 0.662283842725883
PT norm = 0.180467953488564
PT2 = -0.142692647395384
rPT2 = -0.138191918707372
E+PT2 = -552.022446547058 +/- 2.335457974975242E-004
E+rPT2 = -552.017945818370 +/- 2.261794314657188E-004
-----
Energy components
=================
State 1
---------
Vnn = 202.700650943125
Ven = -1710.60521494079
Vee = 404.234825745403
Vecp = 0.000000000000000E+000
T = 551.789984352600
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1685 -552.04348217
-0.2085 -552.04755316
-0.2575 -552.04544124
-0.3083 -552.04458486
-0.3573 -552.04404402
-0.4042 -552.04302793
-0.4462 -552.04205079
=========== ===================
* Number of unique beta determinants 21532
* Number of unique alpha determinants 21562
.. >>>>> [ RES MEM : 3.128204 GB ] [ VIRT MEM : 9.349445 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 164.643431 s ] [ CPU TIME: 11273.436349 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) 0.2811072282493114
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -551.8797543238 0.007178 0.574E-02
2 -551.9001828584 0.003836 0.324E-03
3 -551.9007288396 0.003834 0.402E-04
4 -551.9008010185 0.003944 0.115E-04
5 -551.9008157769 0.004011 0.233E-05
6 -551.9008187674 0.004036 0.224E-06
7 -551.9008191791 0.004040 0.258E-07
8 -551.9008192230 0.004040 0.256E-08
9 -551.9008192280 0.004039 0.217E-09
10 -551.9008192284 0.004039 0.136E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.319874 GB ] [ VIRT MEM : 9.573112 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 180.781984 s ] [ CPU TIME: 12423.677231 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.239483 GB ] [ VIRT MEM : 9.462265 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 180.792557 s ] [ CPU TIME: 12424.436984 s ] <<<<< ..
* Energy of state 1 -551.9008192283859
* S^2 of state 1 0.4038819733510400E-02
* Saved determinants 163840
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.170761 GB ] [ VIRT MEM : 9.388531 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 183.065266 s ] [ CPU TIME: 12492.406078 s ] <<<<< ..
* Number of generators 163840
.. >>>>> [ RES MEM : 3.170761 GB ] [ VIRT MEM : 9.388531 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 183.066055 s ] [ CPU TIME: 12492.463032 s ] <<<<< ..
* Number of selectors 163840
* Number of comb teeth 100
* pt2_n_tasks_max 17
* PT2 Energy denominator -551.9008192283859
.. >>>>> [ RES MEM : 3.184029 GB ] [ VIRT MEM : 9.403072 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 183.124426 s ] [ CPU TIME: 12496.654755 s ] <<<<< ..
* Number of generators 163840
.. >>>>> [ RES MEM : 3.184029 GB ] [ VIRT MEM : 9.403072 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 183.125207 s ] [ CPU TIME: 12496.711269 s ] <<<<< ..
* Number of selectors 163840
* Number of comb teeth 100
* pt2_n_tasks_max 17
* Number of tasks 213697
* Number of fragmented tasks 13876
* Number of threads for PT2 72
* Memory (Gb) 1.779824990034103
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -552.0258029522 0.164E-02 0.6047524321 0.0272100138 22.1517
4 -552.0255407087 0.110E-02 0.6032987765 0.0271818866 29.1593
5 -552.0252100925 0.896E-03 0.6030216109 0.0270553681 30.7703
6 -552.0253943434 0.747E-03 0.6027368373 0.0271369989 32.0083
7 -552.0254593149 0.629E-03 0.6034393546 0.0271366770 34.6403
8 -552.0254738986 0.536E-03 0.6032745250 0.0271532724 37.9923
9 -552.0253770234 0.515E-03 0.6027468466 0.0271304274 41.7945
10 -552.0254577902 0.467E-03 0.6029547117 0.0271463024 43.6233
11 -552.0253971859 0.425E-03 0.6028281222 0.0271227748 44.9046
12 -552.0251723110 0.451E-03 0.6015763795 0.0270815571 46.0538
13 -552.0250013752 0.390E-03 0.6000681745 0.0270731216 47.0647
14 -552.0252378430 0.434E-03 0.6012845765 0.0271234048 49.6482
15 -552.0250218931 0.459E-03 0.6001249230 0.0270796070 51.7794
17 -552.0253002488 0.456E-03 0.6009403024 0.0271628608 53.8889
18 -552.0253069105 0.430E-03 0.6012884775 0.0271542078 56.6244
19 -552.0252888723 0.407E-03 0.6009528360 0.0271584750 60.4657
20 -552.0252504939 0.402E-03 0.6006167840 0.0271618228 63.7396
22 -552.0252647557 0.364E-03 0.6009031039 0.0271597018 68.2774
23 -552.0251958094 0.376E-03 0.6005146440 0.0271471238 72.0395
27 -552.0252818619 0.327E-03 0.6018422546 0.0271328384 74.8763
29 -552.0252375114 0.346E-03 0.6011176882 0.0271512344 79.4313
30 -552.0251792492 0.339E-03 0.6006896408 0.0271437774 80.5763
31 -552.0251541848 0.329E-03 0.6005900899 0.0271363660 82.2816
32 -552.0251132353 0.334E-03 0.6002950550 0.0271355568 86.9683
35 -552.0248226793 0.333E-03 0.5984975819 0.0270883292 89.6814
36 -552.0248533436 0.325E-03 0.5989681772 0.0270838465 92.2043
38 -552.0248947753 0.318E-03 0.5992884806 0.0270874642 93.3911
40 -552.0248598079 0.303E-03 0.5993490145 0.0270717305 97.6397
42 -552.0248206383 0.273E-03 0.5990825948 0.0270653105 100.8593
43 -552.0247093644 0.289E-03 0.5985724946 0.0270397762 102.7366
44 -552.0246716520 0.285E-03 0.5985572910 0.0270264245 104.5720
45 -552.0246289699 0.262E-03 0.5985859679 0.0270072568 105.7094
47 -552.0246720257 0.259E-03 0.5989319111 0.0270102606 108.6573
48 -552.0246139110 0.254E-03 0.5985959004 0.0269994662 112.6336
52 -552.0245196177 0.228E-03 0.5980265425 0.0269864096 115.2163
53 -552.0245041121 0.225E-03 0.5977832851 0.0269902616 118.0720
55 -552.0244880766 0.220E-03 0.5977216250 0.0269865814 121.1962
61 -552.0245503493 0.218E-03 0.5982027942 0.0269975312 125.0185
62 -552.0245052070 0.219E-03 0.5980054227 0.0269881897 126.2764
63 -552.0244691276 0.219E-03 0.5977744015 0.0269826893 128.4467
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.630714 GB ] [ VIRT MEM : 9.617580 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 312.163143 s ] [ CPU TIME: 21697.204391 s ] <<<<< ..
* Number of generators 163840
.. >>>>> [ RES MEM : 3.630714 GB ] [ VIRT MEM : 9.617580 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 312.163951 s ] [ CPU TIME: 21697.261659 s ] <<<<< ..
* Number of selectors 163840
* 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 0.8280973768369194
Summary at N_det = 163840
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.90081923
# PT2 -0.12360899 0.00021486
# rPT2 -0.12036269 0.00020922
#
# E+PT2 -552.02442822 0.00021486
# E+rPT2 -552.02118192 0.00020922
# ============ =============================
N_det = 163840
N_states = 1
* State 1
< S^2 > = 4.038819733510400E-003
E = -551.900819228386
Variance = 0.597619244807033
PT norm = 0.164228465457813
PT2 = -0.123608988318638
rPT2 = -0.120362687611121
E+PT2 = -552.024428216705 +/- 2.148602297916386E-004
E+rPT2 = -552.021181915997 +/- 2.092174288474885E-004
-----
Energy components
=================
State 1
---------
Vnn = 202.700650943125
Ven = -1710.57961006797
Vee = 404.177023203049
Vecp = 0.000000000000000E+000
T = 551.801116693414
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1382 -552.04302837
-0.1685 -552.04330781
-0.2085 -552.04618348
-0.2575 -552.04512474
-0.3083 -552.04456041
-0.3573 -552.04414768
-0.4042 -552.04333523
=========== ===================
* Number of unique beta determinants 42434
* Number of unique alpha determinants 42963
.. >>>>> [ RES MEM : 3.550076 GB ] [ VIRT MEM : 9.541615 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 316.486725 s ] [ CPU TIME: 22007.446202 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) 0.5616142600774765
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -551.9008192655 0.004039 0.278E-02
2 -551.9109177118 0.003605 0.365E-03
3 -551.9113541616 0.003821 0.764E-04
4 -551.9114871004 0.004107 0.245E-04
5 -551.9115316754 0.004285 0.213E-05
6 -551.9115367099 0.004323 0.323E-06
7 -551.9115373123 0.004320 0.337E-07
8 -551.9115373872 0.004311 0.385E-08
9 -551.9115373953 0.004306 0.426E-09
10 -551.9115373964 0.004304 0.508E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.899014 GB ] [ VIRT MEM : 9.948364 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 357.277888 s ] [ CPU TIME: 24879.405864 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.591469 GB ] [ VIRT MEM : 9.580677 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 357.314733 s ] [ CPU TIME: 24882.041217 s ] <<<<< ..
* Energy of state 1 -551.9115373963601
* S^2 of state 1 0.4304440783688777E-02
* Saved determinants 327680
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.590012 GB ] [ VIRT MEM : 9.574657 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 363.416117 s ] [ CPU TIME: 24987.420958 s ] <<<<< ..
* Number of generators 327679
.. >>>>> [ RES MEM : 3.590012 GB ] [ VIRT MEM : 9.574657 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 363.417295 s ] [ CPU TIME: 24987.505835 s ] <<<<< ..
* Number of selectors 327679
* Number of comb teeth 100
* pt2_n_tasks_max 33
* PT2 Energy denominator -551.9115373963601
.. >>>>> [ RES MEM : 3.630402 GB ] [ VIRT MEM : 9.614704 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 363.551109 s ] [ CPU TIME: 24997.115489 s ] <<<<< ..
* Number of generators 327679
.. >>>>> [ RES MEM : 3.630402 GB ] [ VIRT MEM : 9.614704 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 363.552250 s ] [ CPU TIME: 24997.197714 s ] <<<<< ..
* Number of selectors 327679
* Number of comb teeth 100
* pt2_n_tasks_max 33
* Number of tasks 407495
* Number of fragmented tasks 15292
* Number of threads for PT2 72
* Memory (Gb) 3.554870167113841
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -552.0268306736 0.113E-02 0.5721394820 0.0244362961 46.7978
4 -552.0276285835 0.130E-02 0.5747618385 0.0246551801 48.5704
5 -552.0270531675 0.116E-02 0.5717251154 0.0245466825 53.7724
6 -552.0274702767 0.908E-03 0.5752190393 0.0245826810 62.4145
7 -552.0275174322 0.762E-03 0.5762776946 0.0245454112 66.2847
8 -552.0271077472 0.825E-03 0.5731630907 0.0245036968 76.1711
10 -552.0267096193 0.679E-03 0.5724860965 0.0243721494 79.7656
12 -552.0271765712 0.663E-03 0.5755201865 0.0244456391 82.9206
13 -552.0270806131 0.617E-03 0.5749028231 0.0244248936 86.4946
14 -552.0270199196 0.592E-03 0.5750199573 0.0244074072 92.2486
15 -552.0267421760 0.619E-03 0.5736178296 0.0243493742 94.9746
17 -552.0267768688 0.584E-03 0.5744454667 0.0243382661 97.7863
19 -552.0263370374 0.563E-03 0.5717649907 0.0242612316 105.6717
20 -552.0261373094 0.571E-03 0.5705674756 0.0242281360 112.7187
23 -552.0260383662 0.536E-03 0.5701058882 0.0242152929 116.5275
24 -552.0259824530 0.551E-03 0.5694199392 0.0242196811 122.5214
27 -552.0255946246 0.564E-03 0.5673980160 0.0241431448 130.5139
28 -552.0258107368 0.585E-03 0.5684095658 0.0241890708 132.6515
29 -552.0258949019 0.583E-03 0.5689255644 0.0241993727 137.5297
31 -552.0257964199 0.577E-03 0.5683904870 0.0241808558 139.4016
32 -552.0259495537 0.580E-03 0.5693521584 0.0242049504 142.8085
33 -552.0259353518 0.549E-03 0.5693136517 0.0242004133 148.7456
34 -552.0258541230 0.539E-03 0.5687850003 0.0241887559 153.6806
35 -552.0258245890 0.538E-03 0.5688304379 0.0241728654 156.5555
39 -552.0263677339 0.558E-03 0.5713106822 0.0242935065 161.2935
41 -552.0265539394 0.541E-03 0.5723904205 0.0243241557 167.2605
42 -552.0265312861 0.528E-03 0.5722127891 0.0243221049 174.3575
43 -552.0265888289 0.519E-03 0.5724134156 0.0243373832 180.8415
48 -552.0264376100 0.458E-03 0.5715376374 0.0243102351 185.2233
49 -552.0264212760 0.418E-03 0.5714639979 0.0243071987 188.2146
51 -552.0264379930 0.403E-03 0.5716229747 0.0243067086 195.9715
54 -552.0263108467 0.384E-03 0.5707496436 0.0242889396 197.6025
58 -552.0262671464 0.378E-03 0.5702688544 0.0242897936 202.0485
59 -552.0262319792 0.373E-03 0.5700611101 0.0242831935 203.9755
60 -552.0262368010 0.356E-03 0.5701953748 0.0242792656 207.4879
61 -552.0262590670 0.351E-03 0.5702937081 0.0242843153 212.5526
67 -552.0264757757 0.350E-03 0.5713559621 0.0243289930 213.6210
68 -552.0264607376 0.345E-03 0.5713328849 0.0243240700 217.2631
70 -552.0265896262 0.354E-03 0.5720996979 0.0243471951 223.4985
71 -552.0265894141 0.349E-03 0.5720314651 0.0243494691 224.6931
73 -552.0266968931 0.349E-03 0.5727038517 0.0243665078 226.2245
74 -552.0267057687 0.344E-03 0.5726743351 0.0243712872 238.5553
81 -552.0265596550 0.335E-03 0.5717408141 0.0243489765 242.3895
84 -552.0265384121 0.320E-03 0.5714813889 0.0243499624 244.7166
86 -552.0265714934 0.314E-03 0.5715855473 0.0243586292 247.7716
87 -552.0265740456 0.310E-03 0.5715868981 0.0243595138 252.8825
89 -552.0265187563 0.308E-03 0.5712246658 0.0243513075 254.4585
90 -552.0265529023 0.291E-03 0.5713592081 0.0243607305 256.6397
91 -552.0265429196 0.288E-03 0.5713672167 0.0243569449 259.1506
92 -552.0265741490 0.286E-03 0.5715180513 0.0243635476 261.2986
93 -552.0265837897 0.284E-03 0.5715861259 0.0243641787 263.6266
96 -552.0265099840 0.279E-03 0.5710715669 0.0243540507 265.5765
98 -552.0264746165 0.274E-03 0.5708634692 0.0243478267 266.7296
100 -552.0264618401 0.265E-03 0.5708699417 0.0243432119 270.5306
104 -552.0264658471 0.259E-03 0.5707984628 0.0243467580 275.5559
107 -552.0265725160 0.254E-03 0.5714361620 0.0243648213 282.9755
111 -552.0264577125 0.253E-03 0.5707369575 0.0243455176 287.4702
113 -552.0264565886 0.248E-03 0.5708499036 0.0243415845 292.9185
115 -552.0264530707 0.243E-03 0.5707730466 0.0243433136 294.6415
120 -552.0264382440 0.244E-03 0.5706526076 0.0243419063 302.2025
124 -552.0263764524 0.238E-03 0.5702309824 0.0243333935 309.2836
127 -552.0263666104 0.235E-03 0.5701931772 0.0243310611 313.7299
134 -552.0263725287 0.226E-03 0.5701618361 0.0243344610 317.7795
135 -552.0263400000 0.226E-03 0.5699722786 0.0243288935 319.1475
136 -552.0263340170 0.225E-03 0.5699316363 0.0243284495 325.2659
139 -552.0263280756 0.220E-03 0.5699004390 0.0243273623 328.1885
144 -552.0263602392 0.211E-03 0.5700155942 0.0243351695 330.9010
145 -552.0264019841 0.214E-03 0.5702649349 0.0243424880 332.3133
147 -552.0263916857 0.211E-03 0.5702064163 0.0243402039 336.9176
149 -552.0264070413 0.208E-03 0.5702851503 0.0243432331 343.1617
150 -552.0263573375 0.205E-03 0.5699598772 0.0243359043 349.8510
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.927582 GB ] [ VIRT MEM : 9.592281 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 714.563935 s ] [ CPU TIME: 50098.948757 s ] <<<<< ..
* Number of generators 327679
.. >>>>> [ RES MEM : 3.927582 GB ] [ VIRT MEM : 9.592281 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 714.565078 s ] [ CPU TIME: 50099.029820 s ] <<<<< ..
* Number of selectors 327679
* 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 0.8404803659176938
Summary at N_det = 327680
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.91153740
# PT2 -0.11480892 0.00020011
# rPT2 -0.11208105 0.00019535
#
# E+PT2 -552.02634631 0.00020011
# E+rPT2 -552.02361844 0.00019535
# ============ =============================
N_det = 327680
N_states = 1
* State 1
< S^2 > = 4.304440783688777E-003
E = -551.911537396360
Variance = 0.569770155564646
PT norm = 0.156007604804138
PT2 = -0.114808917094312
rPT2 = -0.112081046798369
E+PT2 = -552.026346313454 +/- 2.001074135317569E-004
E+rPT2 = -552.023618443159 +/- 1.953528432145162E-004
-----
Energy components
=================
State 1
---------
Vnn = 202.700650943125
Ven = -1710.58465188722
Vee = 404.154080167500
Vecp = 0.000000000000000E+000
T = 551.818383380233
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1204 -552.05659361
-0.1382 -552.04705203
-0.1685 -552.04500530
-0.2085 -552.04661033
-0.2575 -552.04560626
-0.3083 -552.04502523
-0.3573 -552.04459905
=========== ===================
* Number of unique beta determinants 81949
* Number of unique alpha determinants 83786
.. >>>>> [ RES MEM : 4.083424 GB ] [ VIRT MEM : 9.736885 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 725.178062 s ] [ CPU TIME: 50859.198694 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) 1.116782050579786
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -551.9115374008 0.004304 0.131E-02
2 -551.9165267194 0.004800 0.155E-03
3 -551.9167030994 0.005021 0.345E-04
4 -551.9167639889 0.005290 0.104E-04
5 -551.9167869471 0.005465 0.162E-05
6 -551.9167908513 0.005504 0.259E-06
7 -551.9167914506 0.005508 0.426E-07
8 -551.9167915379 0.005499 0.663E-08
9 -551.9167915505 0.005493 0.847E-09
10 -551.9167915525 0.005490 0.145E-09
11 -551.9167915528 0.005489 0.155E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.710773 GB ] [ VIRT MEM : 10.452187 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 835.641427 s ] [ CPU TIME: 58582.664146 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.066315 GB ] [ VIRT MEM : 9.718288 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 835.749442 s ] [ CPU TIME: 58588.933401 s ] <<<<< ..
* Energy of state 1 -551.9167915528344
* S^2 of state 1 0.5488746523884490E-02
* Saved determinants 655360
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.025951 GB ] [ VIRT MEM : 9.674480 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 845.510115 s ] [ CPU TIME: 58744.465320 s ] <<<<< ..
* Number of generators 655351
.. >>>>> [ RES MEM : 4.025951 GB ] [ VIRT MEM : 9.674480 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 845.511996 s ] [ CPU TIME: 58744.598788 s ] <<<<< ..
* Number of selectors 655351
* Number of comb teeth 100
* pt2_n_tasks_max 66
* PT2 Energy denominator -551.9167915528344
.. >>>>> [ RES MEM : 4.097290 GB ] [ VIRT MEM : 9.746605 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 845.841806 s ] [ CPU TIME: 58767.957032 s ] <<<<< ..
* Number of generators 655351
.. >>>>> [ RES MEM : 4.097290 GB ] [ VIRT MEM : 9.746605 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 845.843662 s ] [ CPU TIME: 58768.088837 s ] <<<<< ..
* Number of selectors 655351
* Number of comb teeth 100
* pt2_n_tasks_max 66
* Number of tasks 806862
* Number of fragmented tasks 16093
* Number of threads for PT2 72
* Memory (Gb) 7.104997134841978
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -552.0287120038 0.215E-02 0.5629790824 0.0234100079 89.0053
4 -552.0279769421 0.171E-02 0.5585179355 0.0232653870 96.3674
5 -552.0281604337 0.131E-02 0.5585413524 0.0233201182 100.0184
6 -552.0284802604 0.115E-02 0.5600470766 0.0233914782 114.2453
7 -552.0286186494 0.972E-03 0.5612275763 0.0233918982 129.6010
8 -552.0280987163 0.104E-02 0.5582223428 0.0233061478 130.7503
9 -552.0281721694 0.908E-03 0.5597271565 0.0232771687 139.2993
12 -552.0274941518 0.800E-03 0.5564251694 0.0231344499 156.4364
14 -552.0272948140 0.943E-03 0.5546806708 0.0231278707 166.8603
15 -552.0275618613 0.918E-03 0.5553668104 0.0232051529 172.4023
17 -552.0279905114 0.870E-03 0.5585749288 0.0232520247 174.6153
18 -552.0278467797 0.832E-03 0.5577131642 0.0232268882 176.5103
19 -552.0279741703 0.797E-03 0.5583043678 0.0232519831 190.9999
20 -552.0277640332 0.835E-03 0.5571180248 0.0232180788 198.1960
21 -552.0276259993 0.806E-03 0.5564791915 0.0231888819 204.5514
25 -552.0270280698 0.774E-03 0.5528034320 0.0230906742 214.9183
26 -552.0271061611 0.758E-03 0.5535597098 0.0230962692 217.9083
27 -552.0272229686 0.739E-03 0.5541863949 0.0231183528 224.2833
28 -552.0270561406 0.731E-03 0.5531724931 0.0230918620 230.6223
29 -552.0270096826 0.707E-03 0.5531485775 0.0230753859 250.7744
30 -552.0268975171 0.692E-03 0.5524679499 0.0230577999 254.8523
32 -552.0267988216 0.664E-03 0.5522737559 0.0230243259 261.1643
34 -552.0269571753 0.621E-03 0.5531661405 0.0230526862 276.5194
36 -552.0269591311 0.593E-03 0.5531970102 0.0230540729 281.1093
37 -552.0270447129 0.583E-03 0.5537071956 0.0230682291 285.9893
40 -552.0269416906 0.547E-03 0.5532883042 0.0230421211 287.6433
41 -552.0270708935 0.554E-03 0.5538840405 0.0230686844 299.4483
42 -552.0270117737 0.544E-03 0.5535353122 0.0230573022 314.3213
45 -552.0269579622 0.503E-03 0.5532547452 0.0230453527 315.7253
47 -552.0267442813 0.500E-03 0.5522904534 0.0229998547 321.4184
48 -552.0267070771 0.491E-03 0.5519939817 0.0229964656 330.6504
49 -552.0267581879 0.484E-03 0.5522720552 0.0230063856 333.5178
50 -552.0268121153 0.468E-03 0.5522675977 0.0230284067 341.6943
52 -552.0267747309 0.453E-03 0.5522284466 0.0230170213 345.5123
54 -552.0268033719 0.433E-03 0.5520551206 0.0230350396 347.6033
58 -552.0266835713 0.406E-03 0.5514334107 0.0230101569 364.0098
60 -552.0267615732 0.405E-03 0.5517619764 0.0230279633 366.5570
62 -552.0267770606 0.392E-03 0.5518897910 0.0230300903 382.8673
71 -552.0270030049 0.341E-03 0.5529286845 0.0230802409 387.7973
74 -552.0269339385 0.336E-03 0.5526214872 0.0230648985 401.1943
77 -552.0269320274 0.322E-03 0.5525513504 0.0230675330 403.4633
78 -552.0269509689 0.318E-03 0.5526544494 0.0230715329 413.9723
80 -552.0268633003 0.330E-03 0.5520921599 0.0230576424 415.1114
81 -552.0268957570 0.328E-03 0.5522314211 0.0230648685 421.9795
82 -552.0268865394 0.324E-03 0.5521264378 0.0230649261 423.4855
85 -552.0268824723 0.321E-03 0.5520640420 0.0230662779 429.2774
86 -552.0268272415 0.322E-03 0.5517319294 0.0230570852 430.4042
87 -552.0268702165 0.321E-03 0.5519998116 0.0230637940 433.5033
89 -552.0268311261 0.317E-03 0.5519035239 0.0230536480 442.7586
92 -552.0267963201 0.310E-03 0.5517091703 0.0230480339 451.3309
95 -552.0267547867 0.307E-03 0.5514548047 0.0230415389 452.6453
97 -552.0267396051 0.303E-03 0.5514101822 0.0230364562 465.8304
101 -552.0267746306 0.290E-03 0.5515045998 0.0230462918 475.3996
104 -552.0267629560 0.288E-03 0.5514521886 0.0230434484 480.8283
105 -552.0268013828 0.288E-03 0.5516956985 0.0230495184 483.0343
109 -552.0268346151 0.276E-03 0.5518886850 0.0230548874 489.5133
112 -552.0267587171 0.273E-03 0.5515082428 0.0230394921 499.0943
114 -552.0267137637 0.270E-03 0.5513060641 0.0230294045 500.2709
118 -552.0267264538 0.257E-03 0.5513877757 0.0230312888 511.0503
119 -552.0267022330 0.256E-03 0.5512588624 0.0230265110 527.4521
124 -552.0266001497 0.250E-03 0.5506685600 0.0230091583 542.4853
126 -552.0266427545 0.249E-03 0.5507708113 0.0230221805 543.5206
129 -552.0266493083 0.245E-03 0.5508991281 0.0230211721 554.5963
137 -552.0266784017 0.234E-03 0.5509159627 0.0230314921 560.8523
139 -552.0266918091 0.228E-03 0.5509835365 0.0230341430 593.4518
152 -552.0266458540 0.212E-03 0.5508916841 0.0230189381 597.5962
153 -552.0266316791 0.211E-03 0.5508244639 0.0230158665 600.3719
154 -552.0266529854 0.211E-03 0.5509052097 0.0230209839 603.6861
158 -552.0267204667 0.207E-03 0.5511855048 0.0230373709 608.1536
160 -552.0267005885 0.205E-03 0.5510333752 0.0230351370 611.3690
162 -552.0267051959 0.200E-03 0.5511765689 0.0230318089 628.0073
163 -552.0267186730 0.199E-03 0.5512842632 0.0230330903 633.4342
170 -552.0267546692 0.192E-03 0.5514825990 0.0230390170 635.5692
174 -552.0267918891 0.186E-03 0.5516374106 0.0230482257 650.1322
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.227303 GB ] [ VIRT MEM : 9.750011 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1498.369286 s ] [ CPU TIME: 105434.113192 s ] <<<<< ..
* Number of generators 655351
.. >>>>> [ RES MEM : 4.227303 GB ] [ VIRT MEM : 9.750011 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1498.371193 s ] [ CPU TIME: 105434.250434 s ] <<<<< ..
* Number of selectors 655351
* 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 0.8470253764638205
Summary at N_det = 655360
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.91679155
# PT2 -0.11008286 0.00018520
# rPT2 -0.10760081 0.00018102
#
# E+PT2 -552.02687441 0.00018520
# E+rPT2 -552.02439236 0.00018102
# ============ =============================
N_det = 655360
N_states = 1
* State 1
< S^2 > = 5.488746523884490E-003
E = -551.916791552834
Variance = 0.551985368375186
PT norm = 0.151878858448367
PT2 = -0.110082855365547
rPT2 = -0.107600807351763
E+PT2 = -552.026874408200 +/- 1.851966801918784E-004
E+rPT2 = -552.024392360186 +/- 1.810210340324178E-004
-----
Energy components
=================
State 1
---------
Vnn = 202.700650943125
Ven = -1710.58826815350
Vee = 404.142123181797
Vecp = 0.000000000000000E+000
T = 551.828702475742
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1121 -552.04297933
-0.1204 -552.05218368
-0.1382 -552.04734954
-0.1685 -552.04544714
-0.2085 -552.04666634
-0.2575 -552.04577220
-0.3083 -552.04522693
=========== ===================
* Number of unique beta determinants 160273
* Number of unique alpha determinants 157840
.. >>>>> [ RES MEM : 4.301105 GB ] [ VIRT MEM : 9.913937 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1523.778633 s ] [ CPU TIME: 107234.334583 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) 2.211877144873142
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -551.9167915538 0.005489 0.721E-03
2 -551.9195567841 0.005948 0.609E-04
3 -551.9196333533 0.006093 0.120E-04
4 -551.9196513091 0.006237 0.203E-05
5 -551.9196557522 0.006359 0.396E-06
6 -551.9196564827 0.006404 0.610E-07
7 -551.9196566058 0.006426 0.894E-08
8 -551.9196566291 0.006436 0.185E-08
9 -551.9196566331 0.006440 0.253E-09
10 -551.9196566337 0.006441 0.349E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 5.201801 GB ] [ VIRT MEM : 11.041744 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1765.379640 s ] [ CPU TIME: 124066.946413 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.971516 GB ] [ VIRT MEM : 9.575424 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1765.520780 s ] [ CPU TIME: 124072.586549 s ] <<<<< ..
* Energy of state 1 -551.9196566336875
* S^2 of state 1 0.6440954507328528E-02
* Saved determinants 1310720
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.978119 GB ] [ VIRT MEM : 9.589607 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1781.880998 s ] [ CPU TIME: 124336.147897 s ] <<<<< ..
* Number of generators 1310552
.. >>>>> [ RES MEM : 3.978119 GB ] [ VIRT MEM : 9.589607 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1781.884451 s ] [ CPU TIME: 124336.396092 s ] <<<<< ..
* Number of selectors 1310552
* Number of comb teeth 100
* pt2_n_tasks_max 132
* PT2 Energy denominator -551.9196566336875
.. >>>>> [ RES MEM : 4.138733 GB ] [ VIRT MEM : 9.750767 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1782.621650 s ] [ CPU TIME: 124388.619835 s ] <<<<< ..
* Number of generators 1310552
.. >>>>> [ RES MEM : 4.138733 GB ] [ VIRT MEM : 9.750767 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1782.624944 s ] [ CPU TIME: 124388.856793 s ] <<<<< ..
* Number of selectors 1310552
* Number of comb teeth 100
* pt2_n_tasks_max 132
* Number of tasks 1557519
* Number of fragmented tasks 16505
* Number of threads for PT2 72
* Memory (Gb) 14.20524719744921
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -552.0289820486 0.839E-03 0.5496551196 0.0228576259 180.4504
4 -552.0281935674 0.103E-02 0.5480760261 0.0225926132 207.4234
6 -552.0272517461 0.133E-02 0.5430179057 0.0223883283 254.1266
8 -552.0279712995 0.102E-02 0.5466288331 0.0225355260 275.1655
11 -552.0281688255 0.831E-03 0.5467327197 0.0226011599 296.9901
12 -552.0282351685 0.760E-03 0.5469164613 0.0226211628 309.4644
14 -552.0279322889 0.724E-03 0.5450109006 0.0225806885 326.2943
15 -552.0275470322 0.779E-03 0.5426988979 0.0225150047 348.7054
17 -552.0277755785 0.781E-03 0.5438692231 0.0225593569 357.4250
19 -552.0278901600 0.709E-03 0.5445308467 0.0225871121 375.0705
20 -552.0278393721 0.675E-03 0.5444368375 0.0225698203 388.2303
22 -552.0275566177 0.672E-03 0.5428753453 0.0225171603 394.0894
23 -552.0275962672 0.641E-03 0.5430502680 0.0225250716 407.3032
25 -552.0275977305 0.642E-03 0.5438193457 0.0225012259 421.7074
26 -552.0276170013 0.617E-03 0.5441672169 0.0224986406 435.9288
27 -552.0277458419 0.607E-03 0.5447397019 0.0225272020 443.7874
29 -552.0276638009 0.559E-03 0.5439944242 0.0225251344 458.7874
30 -552.0277822904 0.553E-03 0.5445489824 0.0225530396 503.5175
32 -552.0279157701 0.531E-03 0.5451611245 0.0225836112 517.7904
34 -552.0280364390 0.506E-03 0.5458627856 0.0226034354 540.1635
38 -552.0278440006 0.468E-03 0.5450205501 0.0225593971 552.9193
39 -552.0281129027 0.530E-03 0.5462945304 0.0226170967 559.4154
41 -552.0279748181 0.508E-03 0.5453311028 0.0225961105 565.0799
42 -552.0279481624 0.497E-03 0.5452113393 0.0225896265 618.4255
43 -552.0280111593 0.489E-03 0.5457285533 0.0225958642 634.0515
48 -552.0279416309 0.452E-03 0.5453837107 0.0225786425 638.4194
50 -552.0279616746 0.433E-03 0.5456574601 0.0225752424 654.1994
54 -552.0278374828 0.410E-03 0.5449017542 0.0225577441 660.1488
56 -552.0278319722 0.396E-03 0.5447076924 0.0225626220 680.5225
58 -552.0277610273 0.391E-03 0.5444011350 0.0225478593 691.0714
61 -552.0277560651 0.389E-03 0.5444020303 0.0225447104 706.4766
62 -552.0278075988 0.386E-03 0.5446316937 0.0225564157 707.7124
65 -552.0278757953 0.372E-03 0.5452416607 0.0225602596 722.5764
68 -552.0278550062 0.358E-03 0.5450694983 0.0225573677 729.0406
71 -552.0278316698 0.344E-03 0.5449927238 0.0225502480 731.5644
74 -552.0277973122 0.335E-03 0.5447145976 0.0225464792 765.0409
78 -552.0277842834 0.325E-03 0.5447936213 0.0225383798 774.9854
79 -552.0277466828 0.323E-03 0.5445481161 0.0225325679 787.0494
82 -552.0277352303 0.317E-03 0.5445713059 0.0225264051 798.8847
84 -552.0277073502 0.305E-03 0.5445687952 0.0225152512 836.6586
91 -552.0277849009 0.291E-03 0.5451621571 0.0225227787 845.9194
95 -552.0276995960 0.286E-03 0.5445386753 0.0225130892 870.0755
103 -552.0275907284 0.275E-03 0.5440608770 0.0224871833 880.3784
104 -552.0275494599 0.275E-03 0.5438452775 0.0224791493 897.2644
107 -552.0275249813 0.271E-03 0.5436889127 0.0224744675 899.7574
111 -552.0275045558 0.263E-03 0.5436072518 0.0224702072 909.5534
115 -552.0274516301 0.257E-03 0.5433483276 0.0224598832 919.4989
119 -552.0273807754 0.253E-03 0.5429489351 0.0224469630 960.1824
124 -552.0274282769 0.246E-03 0.5434331191 0.0224474604 975.9695
128 -552.0273343181 0.245E-03 0.5430222968 0.0224263913 993.2407
137 -552.0274186299 0.226E-03 0.5433382239 0.0224479155 997.9407
139 -552.0274368657 0.224E-03 0.5433921984 0.0224533104 1003.5394
140 -552.0274487930 0.223E-03 0.5434850351 0.0224543703 1009.6754
143 -552.0274524923 0.215E-03 0.5435794530 0.0224524202 1011.6145
144 -552.0274673351 0.214E-03 0.5436831515 0.0224544528 1017.3725
145 -552.0274599065 0.213E-03 0.5436170042 0.0224538288 1029.3456
147 -552.0274872113 0.211E-03 0.5438362033 0.0224568038 1034.8504
148 -552.0274903236 0.209E-03 0.5438374284 0.0224578651 1038.6541
151 -552.0274701130 0.205E-03 0.5436246097 0.0224578740 1050.3565
153 -552.0274826669 0.202E-03 0.5436780077 0.0224607691 1052.2826
154 -552.0274608346 0.202E-03 0.5435256546 0.0224575325 1071.4200
156 -552.0274146340 0.202E-03 0.5433063782 0.0224474896 1081.6534
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.721390 GB ] [ VIRT MEM : 10.262714 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2869.048477 s ] [ CPU TIME: 201819.597883 s ] <<<<< ..
* Number of generators 1310552
.. >>>>> [ RES MEM : 4.721390 GB ] [ VIRT MEM : 10.262714 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2869.051780 s ] [ CPU TIME: 201819.835534 s ] <<<<< ..
* Number of selectors 1310552
* 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 0.8503273746084167
Summary at N_det = 1310720
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.91965663
# PT2 -0.10773880 0.00020168
# rPT2 -0.10537370 0.00019725
#
# E+PT2 -552.02739543 0.00020168
# E+rPT2 -552.02503034 0.00019725
# ============ =============================
N_det = 1310720
N_states = 1
* State 1
< S^2 > = 6.440954507328528E-003
E = -551.919656633688
Variance = 0.543180185239526
PT norm = 0.149815965152802
PT2 = -0.107738796888774
rPT2 = -0.105373702738264
E+PT2 = -552.027395430576 +/- 2.016753911539547E-004
E+rPT2 = -552.025030336426 +/- 1.972481903526277E-004
-----
Energy components
=================
State 1
---------
Vnn = 202.700650943125
Ven = -1710.59078427678
Vee = 404.135876104410
Vecp = 0.000000000000000E+000
T = 551.834600595554
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1076 -552.05521568
-0.1121 -552.04656524
-0.1204 -552.05174498
-0.1382 -552.04778973
-0.1685 -552.04585255
-0.2085 -552.04680776
-0.2575 -552.04595464
=========== ===================
* Number of unique beta determinants 304715
* Number of unique alpha determinants 313351
.. >>>>> [ RES MEM : 4.777172 GB ] [ VIRT MEM : 10.699253 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2929.121543 s ] [ CPU TIME: 206055.604392 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) 4.402374565601349
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -551.9196566341 0.006441 0.296E-03
2 -551.9208647729 0.006832 0.110E-04
3 -551.9208856573 0.006859 0.261E-05
4 -551.9208883107 0.006882 0.162E-06
5 -551.9208886810 0.006896 0.252E-07
6 -551.9208887322 0.006903 0.561E-08
7 -551.9208887431 0.006908 0.120E-08
8 -551.9208887457 0.006911 0.199E-09
9 -551.9208887463 0.006913 0.398E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 7.129292 GB ] [ VIRT MEM : 13.635208 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3445.808420 s ] [ CPU TIME: 242018.282459 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.785690 GB ] [ VIRT MEM : 10.704044 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3446.046573 s ] [ CPU TIME: 242025.209085 s ] <<<<< ..
* Energy of state 1 -551.9208887462891
* S^2 of state 1 0.6912788110671405E-02
* Saved determinants 2621440
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.530388 GB ] [ VIRT MEM : 10.199638 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3478.909884 s ] [ CPU TIME: 242507.821281 s ] <<<<< ..
* Number of generators 2620468
.. >>>>> [ RES MEM : 4.530388 GB ] [ VIRT MEM : 10.199638 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3478.916021 s ] [ CPU TIME: 242508.261916 s ] <<<<< ..
* Number of selectors 2620468
* Number of comb teeth 100
* pt2_n_tasks_max 263
* PT2 Energy denominator -551.9208887462891
.. >>>>> [ RES MEM : 4.834160 GB ] [ VIRT MEM : 10.505630 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3480.577654 s ] [ CPU TIME: 242609.314518 s ] <<<<< ..
* Number of generators 2620468
.. >>>>> [ RES MEM : 4.834160 GB ] [ VIRT MEM : 10.505630 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3480.583714 s ] [ CPU TIME: 242609.749992 s ] <<<<< ..
* Number of selectors 2620468
* Number of comb teeth 100
* pt2_n_tasks_max 263
* Number of tasks 3037219
* Number of fragmented tasks 16619
* Number of threads for PT2 72
* Memory (Gb) 27.19994787260890
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -552.0275698805 0.826E-03 0.5417857431 0.0221092402 343.2026
4 -552.0267044556 0.110E-02 0.5370136002 0.0219375103 380.5686
5 -552.0276161853 0.128E-02 0.5430540850 0.0220642697 393.6776
6 -552.0277351100 0.109E-02 0.5429920689 0.0220991764 443.3407
7 -552.0271572699 0.109E-02 0.5400293349 0.0219836899 470.2611
8 -552.0271745970 0.918E-03 0.5410103229 0.0219437697 519.6243
9 -552.0268542171 0.822E-03 0.5386829371 0.0219093006 613.4075
13 -552.0269514064 0.559E-03 0.5381581751 0.0219840219 631.1815
14 -552.0270179156 0.521E-03 0.5382349349 0.0220007156 676.8955
15 -552.0268492842 0.514E-03 0.5376569797 0.0219553408 695.3626
18 -552.0268724751 0.456E-03 0.5372705277 0.0219770509 721.7051
19 -552.0269540167 0.439E-03 0.5374247744 0.0220020406 756.9580
20 -552.0269704432 0.431E-03 0.5370976098 0.0220177781 817.5206
22 -552.0268044650 0.411E-03 0.5361590703 0.0219858247 843.3257
25 -552.0269735159 0.476E-03 0.5371419587 0.0220185309 881.9446
27 -552.0269167245 0.445E-03 0.5368772383 0.0220060165 926.8644
28 -552.0272363940 0.532E-03 0.5383418003 0.0220756065 942.0176
29 -552.0272350206 0.513E-03 0.5383818663 0.0220749250 969.5017
30 -552.0272463912 0.495E-03 0.5383353900 0.0220816715 1016.5396
31 -552.0271932959 0.482E-03 0.5380436175 0.0220706390 1018.9956
32 -552.0275009031 0.552E-03 0.5396016856 0.0221339731 1042.3371
33 -552.0275987035 0.544E-03 0.5401149578 0.0221542520 1073.3126
34 -552.0274256271 0.556E-03 0.5393879674 0.0221131003 1090.1326
35 -552.0274592255 0.554E-03 0.5397372982 0.0221113324 1104.2707
37 -552.0276042015 0.555E-03 0.5404150399 0.0221426515 1122.0175
38 -552.0276309163 0.541E-03 0.5406524153 0.0221439426 1138.2467
40 -552.0276563875 0.523E-03 0.5410443823 0.0221382680 1144.0132
41 -552.0277347300 0.516E-03 0.5414346229 0.0221545960 1227.1964
43 -552.0276777206 0.497E-03 0.5412125858 0.0221396568 1259.0606
44 -552.0276647855 0.481E-03 0.5409354100 0.0221447704 1263.5296
46 -552.0275653655 0.473E-03 0.5404131205 0.0221262055 1273.8686
47 -552.0275637429 0.465E-03 0.5405660570 0.0221189109 1287.3126
48 -552.0276228609 0.459E-03 0.5408862194 0.0221307319 1308.9506
49 -552.0275234765 0.460E-03 0.5404146768 0.0221088909 1330.0572
51 -552.0275220768 0.438E-03 0.5400521736 0.0221228934 1387.3230
54 -552.0276050281 0.416E-03 0.5404080464 0.0221415375 1395.0716
55 -552.0275912962 0.408E-03 0.5402204852 0.0221423050 1412.8861
58 -552.0275975931 0.382E-03 0.5400792200 0.0221500426 1495.8985
60 -552.0275761377 0.369E-03 0.5399772804 0.0221446368 1501.0291
62 -552.0275112970 0.363E-03 0.5394654450 0.0221377144 1506.1856
63 -552.0275595847 0.360E-03 0.5396768656 0.0221491235 1508.5430
69 -552.0274876706 0.339E-03 0.5395354012 0.0221272025 1568.9938
73 -552.0275322672 0.328E-03 0.5398621743 0.0221313933 1583.6269
74 -552.0275560556 0.325E-03 0.5399529749 0.0221375892 1598.6386
76 -552.0274732731 0.330E-03 0.5393967273 0.0221259330 1599.7240
77 -552.0274815305 0.322E-03 0.5394616836 0.0221265493 1640.6721
82 -552.0274134329 0.306E-03 0.5389571760 0.0221176456 1656.0047
84 -552.0274672029 0.303E-03 0.5391118400 0.0221336280 1701.9540
85 -552.0273913762 0.309E-03 0.5387063470 0.0221190555 1732.1511
91 -552.0273100437 0.287E-03 0.5381390237 0.0221076024 1770.4396
97 -552.0273241580 0.280E-03 0.5382681138 0.0221080324 1782.6076
98 -552.0272918820 0.278E-03 0.5380997618 0.0221016793 1822.5208
101 -552.0272055317 0.278E-03 0.5376931303 0.0220833936 1859.3813
104 -552.0271424777 0.273E-03 0.5372913768 0.0220730310 1872.4160
105 -552.0272047145 0.277E-03 0.5376627980 0.0220835925 1889.6135
107 -552.0271796251 0.273E-03 0.5375361462 0.0220780845 1896.3067
110 -552.0271995009 0.272E-03 0.5376886438 0.0220803171 1923.1000
113 -552.0271729474 0.266E-03 0.5374802203 0.0220788460 1926.6867
114 -552.0271782186 0.264E-03 0.5375384220 0.0220787829 1947.1436
115 -552.0271990826 0.262E-03 0.5376109398 0.0220842627 1964.7486
120 -552.0272161581 0.256E-03 0.5377088624 0.0220865015 2005.5246
122 -552.0272058496 0.250E-03 0.5377581389 0.0220805699 2007.4040
123 -552.0272504706 0.252E-03 0.5380050229 0.0220895727 2018.0937
124 -552.0272358314 0.250E-03 0.5379153848 0.0220868978 2052.3966
136 -552.0271187780 0.234E-03 0.5372684904 0.0220645961 2062.4054
137 -552.0271140148 0.232E-03 0.5372750572 0.0220624738 2080.3503
139 -552.0271277014 0.229E-03 0.5373974696 0.0220632152 2105.6557
142 -552.0271487607 0.219E-03 0.5375337982 0.0220662930 2109.4551
143 -552.0272025093 0.224E-03 0.5377898127 0.0220779397 2137.8580
147 -552.0272082139 0.222E-03 0.5377455826 0.0220812810 2147.0228
148 -552.0272460657 0.224E-03 0.5379489355 0.0220881278 2161.6214
149 -552.0272205509 0.224E-03 0.5377826983 0.0220841004 2167.7204
152 -552.0272595364 0.225E-03 0.5380308693 0.0220903963 2202.1055
154 -552.0272774798 0.222E-03 0.5381281764 0.0220940033 2209.2770
157 -552.0272753879 0.220E-03 0.5380814961 0.0220942348 2228.1653
158 -552.0272930107 0.220E-03 0.5381888502 0.0220974928 2239.7802
159 -552.0272955345 0.218E-03 0.5382037205 0.0220982149 2252.5531
160 -552.0273218119 0.219E-03 0.5383395645 0.0221033751 2270.0091
163 -552.0273207841 0.215E-03 0.5383544428 0.0221025150 2297.2319
168 -552.0273292628 0.209E-03 0.5383953530 0.0221042344 2312.5792
169 -552.0273347192 0.208E-03 0.5383906716 0.0221063466 2335.4104
172 -552.0273272029 0.204E-03 0.5383528030 0.0221047193 2346.9754
174 -552.0273393114 0.203E-03 0.5384481000 0.0221062675 2357.8987
175 -552.0273255954 0.202E-03 0.5383573561 0.0221041544 2374.3043
179 -552.0273493655 0.197E-03 0.5383995531 0.0221121372 2385.6705
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 6.689869 GB ] [ VIRT MEM : 11.994785 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5876.664710 s ] [ CPU TIME: 409951.938469 s ] <<<<< ..
* Number of generators 2620468
.. >>>>> [ RES MEM : 6.689869 GB ] [ VIRT MEM : 11.994785 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5876.670959 s ] [ CPU TIME: 409952.381056 s ] <<<<< ..
* Number of selectors 2620468
* 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 0.8520582405859443
Summary at N_det = 2621440
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.92088875
# PT2 -0.10646062 0.00019695
# rPT2 -0.10415747 0.00019269
#
# E+PT2 -552.02734937 0.00019695
# E+rPT2 -552.02504622 0.00019269
# ============ =============================
N_det = 2621440
N_states = 1
* State 1
< S^2 > = 6.912788110671405E-003
E = -551.920888746289
Variance = 0.538399553131625
PT norm = 0.148701503657800
PT2 = -0.106460619196369
rPT2 = -0.104157474823695
E+PT2 = -552.027349365485 +/- 1.969465225766374E-004
E+rPT2 = -552.025046221113 +/- 1.926858271324975E-004
-----
Energy components
=================
State 1
---------
Vnn = 202.700650943125
Ven = -1710.59118700351
Vee = 404.132886512975
Vecp = 0.000000000000000E+000
T = 551.836760801123
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1054 -552.02640658
-0.1076 -552.04615272
-0.1121 -552.04503836
-0.1204 -552.05046593
-0.1382 -552.04760292
-0.1685 -552.04589315
-0.2085 -552.04677039
=========== ===================
* Number of unique beta determinants 549951
* Number of unique alpha determinants 581775
.. >>>>> [ RES MEM : 6.253143 GB ] [ VIRT MEM : 12.573963 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6043.491218 s ] [ CPU TIME: 421496.783241 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) 8.671903222799301
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -551.9208887466 0.006913 0.304E-03
2 -551.9221794678 0.007348 0.107E-04
3 -551.9222004221 0.007372 0.275E-05
4 -551.9222031362 0.007383 0.155E-06
5 -551.9222035113 0.007384 0.224E-07
6 -551.9222035716 0.007388 0.627E-08
7 -551.9222035841 0.007391 0.123E-08
8 -551.9222035870 0.007392 0.198E-09
9 -551.9222035875 0.007392 0.431E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 10.779987 GB ] [ VIRT MEM : 18.275002 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7502.620788 s ] [ CPU TIME: 522574.690321 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.936394 GB ] [ VIRT MEM : 12.257408 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7503.114701 s ] [ CPU TIME: 522581.793008 s ] <<<<< ..
* Energy of state 1 -551.9222035874953
* S^2 of state 1 0.7392304989745100E-02
* Saved determinants 5242880
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.982502 GB ] [ VIRT MEM : 12.331150 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7571.972594 s ] [ CPU TIME: 523550.132612 s ] <<<<< ..
* Number of generators 5240528
.. >>>>> [ RES MEM : 5.982502 GB ] [ VIRT MEM : 12.331150 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7571.984757 s ] [ CPU TIME: 523551.006611 s ] <<<<< ..
* Number of selectors 5240528
* Number of comb teeth 100
* pt2_n_tasks_max 525
* PT2 Energy denominator -551.9222035874953
.. >>>>> [ RES MEM : 6.961105 GB ] [ VIRT MEM : 13.312939 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7575.852625 s ] [ CPU TIME: 523756.479523 s ] <<<<< ..
* Number of generators 5240528
.. >>>>> [ RES MEM : 6.961105 GB ] [ VIRT MEM : 13.312939 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7575.864206 s ] [ CPU TIME: 523756.491017 s ] <<<<< ..
* Number of selectors 5240528
* Number of comb teeth 100
* pt2_n_tasks_max 525
* Number of tasks 5934171
* Number of fragmented tasks 16743
* Number of threads for PT2 72
* Memory (Gb) 27.47585442125797
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -552.0279522425 0.163E-02 0.5333365302 0.0220390675 618.8412
4 -552.0269946567 0.156E-02 0.5285482664 0.0218408618 734.8444
5 -552.0271281222 0.118E-02 0.5295549062 0.0218399478 835.5110
6 -552.0277828050 0.116E-02 0.5335905405 0.0219388068 933.2725
7 -552.0280294135 0.100E-02 0.5358984530 0.0219452475 1001.0334
8 -552.0274219535 0.105E-02 0.5324842691 0.0218277964 1145.1936
9 -552.0275571448 0.934E-03 0.5332662427 0.0218502796 1215.7594
10 -552.0276329834 0.836E-03 0.5346564082 0.0218222543 1232.2129
11 -552.0275414316 0.760E-03 0.5346378742 0.0217913590 1242.8604
12 -552.0278529431 0.762E-03 0.5355729039 0.0218756937 1330.9451
13 -552.0280887996 0.734E-03 0.5371936166 0.0219111737 1396.4649
14 -552.0281863629 0.686E-03 0.5380563321 0.0219178769 1450.9935
15 -552.0281989446 0.637E-03 0.5384204848 0.0219116502 1571.4256
18 -552.0282860952 0.556E-03 0.5391873271 0.0219141534 1609.2149
19 -552.0281487962 0.544E-03 0.5381071553 0.0219016734 1739.5031
20 -552.0281862512 0.541E-03 0.5379195942 0.0219240166 1822.7381
22 -552.0277357633 0.622E-03 0.5358551105 0.0218258469 1838.1989
23 -552.0277011231 0.591E-03 0.5353088656 0.0218347668 1870.0129
24 -552.0278633431 0.589E-03 0.5361466566 0.0218673426 1930.5805
25 -552.0277189752 0.583E-03 0.5354978727 0.0218327664 2010.0159
27 -552.0276977583 0.556E-03 0.5354383855 0.0218313634 2136.4629
28 -552.0276977458 0.541E-03 0.5354204600 0.0218328482 2150.5723
29 -552.0276754128 0.522E-03 0.5352122679 0.0218332326 2220.2523
30 -552.0277518176 0.510E-03 0.5355789342 0.0218503417 2288.2409
31 -552.0277444316 0.494E-03 0.5357706142 0.0218410542 2295.1639
32 -552.0276409222 0.485E-03 0.5351744128 0.0218207095 2390.4797
33 -552.0278058448 0.499E-03 0.5361523015 0.0218495845 2406.1504
34 -552.0277318572 0.490E-03 0.5357546156 0.0218351394 2516.6200
35 -552.0278882297 0.497E-03 0.5365200029 0.0218691622 2542.9799
37 -552.0277248874 0.498E-03 0.5356911962 0.0218360930 2546.1636
38 -552.0278010932 0.491E-03 0.5361006405 0.0218488482 2562.2319
39 -552.0278548134 0.481E-03 0.5361192808 0.0218700102 2657.0979
41 -552.0277885126 0.489E-03 0.5356653873 0.0218612628 2724.4246
42 -552.0278356079 0.479E-03 0.5360209199 0.0218665521 2803.6757
43 -552.0277166329 0.483E-03 0.5353482102 0.0218462258 2852.7022
45 -552.0276417664 0.463E-03 0.5347211669 0.0218402567 2881.9339
46 -552.0277012545 0.457E-03 0.5351743897 0.0218483570 2900.2374
47 -552.0276823332 0.446E-03 0.5351252469 0.0218424771 2972.9577
49 -552.0276937787 0.429E-03 0.5350153293 0.0218506370 3040.9950
50 -552.0276970720 0.406E-03 0.5349227802 0.0218566407 3067.9648
51 -552.0276520292 0.400E-03 0.5347929061 0.0218440365 3072.9747
52 -552.0276674649 0.393E-03 0.5350186842 0.0218425558 3110.8061
54 -552.0276985191 0.366E-03 0.5350254247 0.0218545291 3147.7124
55 -552.0276537504 0.362E-03 0.5348837484 0.0218415834 3200.7851
56 -552.0276510190 0.356E-03 0.5349487038 0.0218395171 3207.2194
58 -552.0277474548 0.340E-03 0.5354303999 0.0218592981 3259.0342
60 -552.0277814458 0.344E-03 0.5356505287 0.0218648731 3270.0413
61 -552.0277097401 0.345E-03 0.5352449698 0.0218524934 3275.5597
62 -552.0277343225 0.341E-03 0.5353872285 0.0218571739 3343.8219
67 -552.0277979738 0.317E-03 0.5357626507 0.0218685258 3364.7590
68 -552.0278380447 0.315E-03 0.5359946585 0.0218763436 3416.3640
69 -552.0278478895 0.311E-03 0.5360011775 0.0218799896 3460.0560
71 -552.0278404399 0.333E-03 0.5360892154 0.0218739329 3480.2303
72 -552.0278074899 0.330E-03 0.5359363250 0.0218664776 3501.1335
73 -552.0278546910 0.329E-03 0.5361492863 0.0218773571 3516.1289
74 -552.0278151364 0.327E-03 0.5359758035 0.0218697611 3558.1445
75 -552.0277966089 0.323E-03 0.5358851006 0.0218653694 3561.4712
77 -552.0277591685 0.316E-03 0.5356952811 0.0218574813 3592.9844
78 -552.0277660530 0.301E-03 0.5356376530 0.0218629367 3674.4193
81 -552.0277361926 0.292E-03 0.5355197875 0.0218557771 3697.2613
82 -552.0277193166 0.288E-03 0.5353686200 0.0218546598 3733.3050
84 -552.0277469595 0.276E-03 0.5354232517 0.0218618639 3774.1130
85 -552.0277024366 0.276E-03 0.5351660279 0.0218537607 3778.2335
87 -552.0276753964 0.270E-03 0.5350132614 0.0218488838 3822.0380
88 -552.0276447217 0.269E-03 0.5348139026 0.0218442329 3830.0578
89 -552.0277034594 0.272E-03 0.5350622543 0.0218578237 3885.7405
91 -552.0277123713 0.267E-03 0.5349520672 0.0218651127 3924.4670
92 -552.0276927833 0.265E-03 0.5349030532 0.0218595746 3987.6372
97 -552.0274412987 0.280E-03 0.5332946825 0.0218221613 4044.0759
Update outputs
2020-11-16 13:46:57 +01:00
101 -552.0274259290 0.271E-03 0.5332852360 0.0218158782 4114.0965
103 -552.0273971395 0.269E-03 0.5330966917 0.0218120091 4146.0440
105 -552.0273753913 0.268E-03 0.5329547042 0.0218080256 4153.1099
109 -552.0273757955 0.261E-03 0.5329103473 0.0218094680 4210.8971
110 -552.0273628665 0.259E-03 0.5327909841 0.0218084592 4251.8603
113 -552.0273648150 0.257E-03 0.5327728481 0.0218097235 4273.3954
114 -552.0273914547 0.256E-03 0.5328787662 0.0218166391 4310.2215
117 -552.0273556165 0.250E-03 0.5327189575 0.0218083627 4346.3747
118 -552.0273609095 0.248E-03 0.5327507488 0.0218088784 4360.7365
119 -552.0273605400 0.246E-03 0.5327404057 0.0218088203 4382.3710
120 -552.0273368993 0.245E-03 0.5325544105 0.0218058244 4385.5999
123 -552.0273468508 0.245E-03 0.5326421187 0.0218067331 4477.2073
124 -552.0273385634 0.243E-03 0.5326492818 0.0218029275 4506.9523
134 -552.0274224002 0.232E-03 0.5331225801 0.0218180586 4544.5788
136 -552.0273972287 0.229E-03 0.5329353118 0.0218148810 4568.7949
137 -552.0273683362 0.229E-03 0.5327860803 0.0218093331 4587.9312
138 -552.0273694861 0.228E-03 0.5327882743 0.0218095730 4647.8233
142 -552.0273772477 0.219E-03 0.5329465144 0.0218065845 4662.1302
144 -552.0273572443 0.216E-03 0.5328090461 0.0218038137 4671.4903
145 -552.0273269875 0.217E-03 0.5326734446 0.0217970394 4685.4012
146 -552.0273378240 0.216E-03 0.5326978695 0.0218005768 4724.4624
148 -552.0273406712 0.211E-03 0.5327086066 0.0218014347 4736.1052
149 -552.0273534980 0.210E-03 0.5327881958 0.0218033691 4756.3261
150 -552.0273490785 0.209E-03 0.5327859865 0.0218017857 4775.3457
151 -552.0273302010 0.208E-03 0.5326760048 0.0217982395 4780.4397
152 -552.0273330844 0.207E-03 0.5326903238 0.0217986583 4804.3491
153 -552.0273152238 0.206E-03 0.5325608989 0.0217962660 4821.6766
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 8.415886 GB ] [ VIRT MEM : 13.666416 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12418.513844 s ] [ CPU TIME: 861112.491970 s ] <<<<< ..
* Number of generators 5240528
.. >>>>> [ RES MEM : 8.415886 GB ] [ VIRT MEM : 13.666416 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12418.525594 s ] [ CPU TIME: 861112.503635 s ] <<<<< ..
* Number of selectors 5240528
* 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 0.8538932531729670
Summary at N_det = 5242880
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.92220359
# PT2 -0.10511164 0.00020630
# rPT2 -0.10286947 0.00020190
#
# E+PT2 -552.02731522 0.00020630
# E+rPT2 -552.02507305 0.00020190
# ============ =============================
N_det = 5242880
N_states = 1
* State 1
< S^2 > = 7.392304989745100E-003
E = -551.922203587495
Variance = 0.532560898854737
PT norm = 0.147635584992989
PT2 = -0.105111636271205
rPT2 = -0.102869466030823
E+PT2 = -552.027315223767 +/- 2.063021847930804E-004
E+rPT2 = -552.025073053526 +/- 2.019014863007135E-004
-----
Energy components
=================
State 1
---------
Vnn = 202.700650943125
Ven = -1710.59174516493
Vee = 404.129766586145
Vecp = 0.000000000000000E+000
T = 551.839124048169
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1042 -552.02721608
-0.1054 -552.02683004
-0.1076 -552.04012151
-0.1121 -552.04283733
-0.1204 -552.04893519
-0.1382 -552.04715916
-0.1685 -552.04576094
=========== ===================
* Number of unique beta determinants 965572
* Number of unique alpha determinants 1008904
.. >>>>> [ RES MEM : 9.017071 GB ] [ VIRT MEM : 16.052765 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12963.220461 s ] [ CPU TIME: 898906.759726 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) 16.88683358207345
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -551.9222035880 0.007392 0.321E-03
2 -551.9235863657 0.007948 0.111E-04
3 -551.9236086758 0.007994 0.302E-05
4 -551.9236114663 0.008018 0.106E-06
5 -551.9236117539 0.008028 0.144E-07
6 -551.9236117867 0.008035 0.423E-08
7 -551.9236117948 0.008041 0.839E-09
8 -551.9236117969 0.008044 0.145E-09
9 -551.9236117973 0.008045 0.234E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 18.511311 GB ] [ VIRT MEM : 27.896023 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17784.228639 s ] [ CPU TIME: 1233469.543220 s ] <<<<< ..
.. >>>>> [ RES MEM : 8.823925 GB ] [ VIRT MEM : 15.862804 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17785.174815 s ] [ CPU TIME: 1233477.035172 s ] <<<<< ..
* Energy of state 1 -551.9236117972656
* S^2 of state 1 0.8045274754328070E-02
* Saved determinants 10485760
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 8.036312 GB ] [ VIRT MEM : 14.189243 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17920.320878 s ] [ CPU TIME: 1235255.516225 s ] <<<<< ..
* Number of generators 10479004
.. >>>>> [ RES MEM : 8.036312 GB ] [ VIRT MEM : 14.189243 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17920.343959 s ] [ CPU TIME: 1235257.174318 s ] <<<<< ..
* Number of selectors 10479004
* Number of comb teeth 100
* pt2_n_tasks_max 950
* PT2 Energy denominator -551.9236117972656
.. >>>>> [ RES MEM : 9.931404 GB ] [ VIRT MEM : 16.087528 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17927.710312 s ] [ CPU TIME: 1235598.407659 s ] <<<<< ..
* Number of generators 10479004
.. >>>>> [ RES MEM : 9.931404 GB ] [ VIRT MEM : 16.087528 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17927.732363 s ] [ CPU TIME: 1235598.429596 s ] <<<<< ..
* Number of selectors 10479004
* Number of comb teeth 100
* pt2_n_tasks_max 950
* Number of tasks 11594029
* Number of fragmented tasks 16845
* Number of threads for PT2 72
* Memory (Gb) 28.02398216381669
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -552.0276366208 0.168E-02 0.5265084413 0.0215926451 1389.8819
4 -552.0278870997 0.113E-02 0.5287086621 0.0215998836 1676.6911
5 -552.0270487943 0.124E-02 0.5253881651 0.0213874826 1965.8936
6 -552.0273928952 0.114E-02 0.5274529773 0.0214499143 2250.4638
7 -552.0267604411 0.116E-02 0.5243692587 0.0213224681 2432.7984
8 -552.0267565879 0.981E-03 0.5247069714 0.0212913468 2704.6956
9 -552.0263303679 0.937E-03 0.5215606341 0.0212404607 2932.6329
10 -552.0261001879 0.868E-03 0.5205306439 0.0211917928 3040.2629
12 -552.0259674263 0.761E-03 0.5193910751 0.0211884721 3342.5060
13 -552.0259492701 0.694E-03 0.5184441880 0.0212242630 3374.4550
14 -552.0263011623 0.735E-03 0.5199726073 0.0213018045 3592.6321
15 -552.0260627482 0.725E-03 0.5186547375 0.0212606483 3800.4399
17 -552.0260495601 0.701E-03 0.5182284377 0.0212663286 3827.5809
18 -552.0259985101 0.662E-03 0.5183532805 0.0212410481 4000.3185
19 -552.0260849666 0.632E-03 0.5189671098 0.0212521885 4223.3439
20 -552.0260586249 0.581E-03 0.5188123838 0.0212540200 4486.4486
22 -552.0259158499 0.550E-03 0.5184933887 0.0212085478 4569.5473
23 -552.0259800081 0.522E-03 0.5189404513 0.0212174149 4640.6038
24 -552.0262741128 0.581E-03 0.5203384015 0.0212809873 4771.8977
25 -552.0264806482 0.595E-03 0.5216382971 0.0213112423 4863.6750
27 -552.0264058873 0.557E-03 0.5215113238 0.0212933394 5129.7518
28 -552.0264594244 0.539E-03 0.5219585384 0.0212985773 5362.2320
29 -552.0265012158 0.512E-03 0.5219407080 0.0213165236 5444.1885
30 -552.0267303185 0.546E-03 0.5230791980 0.0213609639 5704.7816
32 -552.0267185459 0.515E-03 0.5229990585 0.0213638927 5885.2903
33 -552.0268349599 0.509E-03 0.5236159329 0.0213851605 5969.0200
34 -552.0268233484 0.494E-03 0.5234374847 0.0213872923 6212.1251
35 -552.0268023117 0.480E-03 0.5232038433 0.0213877927 6301.6660
36 -552.0268454564 0.475E-03 0.5232417475 0.0214015917 6340.3559
37 -552.0268448819 0.462E-03 0.5231587083 0.0214035928 6384.8783
38 -552.0268506608 0.450E-03 0.5229948958 0.0214110246 6394.6799
39 -552.0268596573 0.438E-03 0.5227536332 0.0214240278 6441.9422
40 -552.0268739824 0.427E-03 0.5228963304 0.0214239489 6552.0450
41 -552.0271226251 0.439E-03 0.5242548639 0.0214693464 6690.5924
42 -552.0271823814 0.433E-03 0.5247527796 0.0214750327 6836.3621
43 -552.0272888495 0.436E-03 0.5253289303 0.0214942048 6987.0359
44 -552.0273861897 0.437E-03 0.5256590129 0.0215197086 6996.6741
45 -552.0274143040 0.423E-03 0.5258538386 0.0215235428 7018.7560
46 -552.0275259927 0.429E-03 0.5263851314 0.0215499428 7110.6469
47 -552.0274827038 0.422E-03 0.5260849619 0.0215443862 7262.7649
48 -552.0275841024 0.431E-03 0.5266916754 0.0215602986 7374.7019
50 -552.0276992016 0.423E-03 0.5273164608 0.0215820748 7482.4638
51 -552.0276134016 0.416E-03 0.5270495491 0.0215593285 7626.9191
53 -552.0275091107 0.406E-03 0.5265393129 0.0215358645 7650.4150
54 -552.0275171540 0.406E-03 0.5265521692 0.0215380130 7702.6448
55 -552.0275339672 0.399E-03 0.5266910585 0.0215383058 7824.4626
56 -552.0275039060 0.393E-03 0.5265817265 0.0215311735 7850.9856
58 -552.0275808167 0.384E-03 0.5269908157 0.0215470238 7961.9139
60 -552.0276913980 0.375E-03 0.5274507399 0.0215730108 8004.0719
61 -552.0276826486 0.369E-03 0.5275418207 0.0215669324 8029.0939
62 -552.0276477094 0.365E-03 0.5273240821 0.0215616962 8125.0739
65 -552.0277364917 0.367E-03 0.5277721115 0.0215787963 8159.7725
Update outpus
2020-11-18 10:01:08 +01:00
67 -552.0277893206 0.357E-03 0.5280966539 0.0215873874 8293.3950
68 -552.0277613155 0.353E-03 0.5280894373 0.0215774849 8384.2107
69 -552.0277644196 0.348E-03 0.5282293516 0.0215730216 8386.1497
71 -552.0277764799 0.339E-03 0.5285357110 0.0215690052 8474.4259
72 -552.0277600182 0.334E-03 0.5284832901 0.0215653665 8490.1070
73 -552.0277365493 0.331E-03 0.5282440616 0.0215656847 8512.5970
74 -552.0277101708 0.327E-03 0.5280891727 0.0215611019 8573.1521
75 -552.0276495793 0.328E-03 0.5277370453 0.0215498490 8667.0939
76 -552.0276449263 0.324E-03 0.5276895226 0.0215493467 8704.2801
77 -552.0276344823 0.320E-03 0.5275907004 0.0215480855 8782.0932
78 -552.0276703765 0.310E-03 0.5277658764 0.0215551440 8795.2264
79 -552.0276646276 0.306E-03 0.5277273962 0.0215540338 8812.9809
80 -552.0276231793 0.305E-03 0.5275227454 0.0215447400 8966.9561
82 -552.0275993683 0.299E-03 0.5274496262 0.0215377896 9002.9719
84 -552.0275542455 0.296E-03 0.5271189322 0.0215330345 9048.8537
85 -552.0275219112 0.294E-03 0.5269334958 0.0215267634 9056.0019
86 -552.0275755271 0.295E-03 0.5271571420 0.0215386990 9184.5464
87 -552.0275485616 0.293E-03 0.5270239324 0.0215332173 9250.5296
91 -552.0275554402 0.286E-03 0.5269966208 0.0215365083 9402.1843
92 -552.0276041978 0.287E-03 0.5271864772 0.0215481296 9470.2177
93 -552.0276160891 0.293E-03 0.5271808907 0.0215536980 9475.3405
94 -552.0275500379 0.297E-03 0.5268318360 0.0215406400 9482.1609
95 -552.0275990091 0.298E-03 0.5270788668 0.0215515270 9524.9544
96 -552.0276611015 0.302E-03 0.5274118421 0.0215637449 9549.0113
97 -552.0276469371 0.299E-03 0.5274219534 0.0215581651 9624.8554
98 -552.0276383888 0.296E-03 0.5273279019 0.0215583129 9656.6070
100 -552.0276118072 0.291E-03 0.5271543482 0.0215537772 9658.4639
101 -552.0276853194 0.294E-03 0.5276217369 0.0215658765 9723.0310
103 -552.0276910746 0.292E-03 0.5276171754 0.0215679462 9757.4370
104 -552.0276762172 0.289E-03 0.5275171848 0.0215654706 9870.1790
107 -552.0276186608 0.284E-03 0.5271863088 0.0215557713 9915.8437
109 -552.0276816475 0.285E-03 0.5274105387 0.0215725405 9974.4096
110 -552.0276733361 0.282E-03 0.5273277490 0.0215729628 9984.0369
111 -552.0276255750 0.274E-03 0.5269682903 0.0215675471 10069.1754
113 -552.0276504556 0.279E-03 0.5270311199 0.0215750951 10207.3518
114 -552.0276765024 0.278E-03 0.5271022273 0.0215825031 10219.7709
117 -552.0276668738 0.271E-03 0.5271599067 0.0215765933 10226.9229
118 -552.0276740679 0.269E-03 0.5271900740 0.0215784038 10239.6937
119 -552.0276825313 0.267E-03 0.5271738892 0.0215821520 10342.6624
120 -552.0276655767 0.265E-03 0.5270919225 0.0215786521 10347.8034
122 -552.0276348615 0.263E-03 0.5269602112 0.0215721974 10396.5709
123 -552.0276512784 0.257E-03 0.5270071291 0.0215777422 10530.8716
126 -552.0276432650 0.251E-03 0.5269421492 0.0215763618 10544.9669
127 -552.0276335419 0.249E-03 0.5269352995 0.0215729310 10584.6344
128 -552.0276541139 0.248E-03 0.5270438828 0.0215764465 10607.2933
131 -552.0276725755 0.243E-03 0.5271809082 0.0215787718 10686.3303
132 -552.0276559382 0.241E-03 0.5270733708 0.0215768406 10725.2057
134 -552.0276744679 0.238E-03 0.5272136505 0.0215791842 10743.9570
135 -552.0276612171 0.236E-03 0.5271926208 0.0215749616 10764.6440
136 -552.0276811976 0.235E-03 0.5273229698 0.0215777636 10802.2550
137 -552.0276828595 0.234E-03 0.5272980974 0.0215792507 10824.3489
138 -552.0276918203 0.232E-03 0.5273337110 0.0215816285 10838.6513
139 -552.0276943819 0.231E-03 0.5273397068 0.0215819649 10853.7459
140 -552.0277128195 0.230E-03 0.5274482123 0.0215854458 10887.9928
142 -552.0276565107 0.229E-03 0.5272582759 0.0215701711 10923.4839
143 -552.0276384393 0.228E-03 0.5271393600 0.0215678579 10941.5916
144 -552.0276588716 0.227E-03 0.5272091927 0.0215733358 10995.3919
146 -552.0276593574 0.224E-03 0.5272227752 0.0215729972 11052.6086
147 -552.0276251559 0.225E-03 0.5270040674 0.0215674938 11067.1996
148 -552.0276308618 0.221E-03 0.5270878737 0.0215665871 11068.9029
149 -552.0276213674 0.220E-03 0.5269954561 0.0215660384 11122.6096
150 -552.0276228150 0.218E-03 0.5270147870 0.0215657324 11143.1763
151 -552.0275855013 0.220E-03 0.5268339360 0.0215581225 11152.3142
152 -552.0275914793 0.219E-03 0.5268342396 0.0215604510 11235.6862
153 -552.0275890068 0.217E-03 0.5268502144 0.0215591571 11266.6146
154 -552.0276037647 0.216E-03 0.5269530213 0.0215612189 11282.6209
155 -552.0275964847 0.214E-03 0.5269202582 0.0215596535 11350.0259
156 -552.0276137719 0.213E-03 0.5270253364 0.0215625297 11378.1364
157 -552.0276000721 0.212E-03 0.5269641472 0.0215592984 11419.1660
158 -552.0276122698 0.211E-03 0.5270432336 0.0215611122 11436.3585
159 -552.0276418966 0.212E-03 0.5272436492 0.0215651857 11438.8561
160 -552.0276588328 0.211E-03 0.5273511316 0.0215679331 11476.7355
163 -552.0276738993 0.208E-03 0.5275265082 0.0215672087 11554.9150
164 -552.0276860463 0.207E-03 0.5276026306 0.0215694210 11586.3584
168 -552.0277541074 0.201E-03 0.5281084347 0.0215771450 11588.7485
169 -552.0277367065 0.201E-03 0.5279979293 0.0215742363 11616.8592
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.353943 GB ] [ VIRT MEM : 17.579639 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29587.196010 s ] [ CPU TIME: 2057946.434216 s ] <<<<< ..
* Number of generators 10479004
.. >>>>> [ RES MEM : 12.353943 GB ] [ VIRT MEM : 17.579639 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29587.218046 s ] [ CPU TIME: 2057946.456138 s ] <<<<< ..
* Number of selectors 10479004
* Number of comb teeth 100
* pt2_n_tasks_max 950
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8553288429693744
Summary at N_det = 10485760
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.92361180
# PT2 -0.10412491 0.00020076
# rPT2 -0.10192594 0.00019652
#
# E+PT2 -552.02773671 0.00020076
# E+rPT2 -552.02553773 0.00019652
# ============ =============================
N_det = 10485760
N_states = 1
* State 1
< S^2 > = 8.045274754328070E-003
E = -551.923611797266
Variance = 0.527997929336352
PT norm = 0.146881708566390
PT2 = -0.104124909281173
rPT2 = -0.101925935071678
E+PT2 = -552.027736706547 +/- 2.007578706373757E-004
E+rPT2 = -552.025537732337 +/- 1.965181418065671E-004
-----
Energy components
=================
State 1
---------
Vnn = 202.700650943125
Ven = -1710.59184502148
Vee = 404.126181897170
Vecp = 0.000000000000000E+000
T = 551.841400383921
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1029 -552.07573515
-0.1042 -552.04669167
-0.1054 -552.03830900
-0.1076 -552.04284710
-0.1121 -552.04364703
-0.1204 -552.04872963
-0.1382 -552.04717514
=========== ===================
* Number of unique beta determinants 1651246
* Number of unique alpha determinants 1710965
.. >>>>> [ RES MEM : 13.492935 GB ] [ VIRT MEM : 21.724510 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31694.454274 s ] [ CPU TIME: 2203342.236451 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) 32.86708074063063
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -551.9236117977 0.008045 0.444E-03
2 -551.9255641049 0.008879 0.183E-04
3 -551.9255954528 0.008912 0.461E-05
4 -551.9255999173 0.008927 0.122E-06
5 -551.9256002845 0.008923 0.277E-07
6 -551.9256003326 0.008920 0.610E-08
7 -551.9256003488 0.008917 0.156E-08
8 -551.9256003533 0.008916 0.284E-09
9 -551.9256003539 0.008916 0.428E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 32.857674 GB ] [ VIRT MEM : 45.773350 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50550.469137 s ] [ CPU TIME: 3508394.610644 s ] <<<<< ..
.. >>>>> [ RES MEM : 13.326565 GB ] [ VIRT MEM : 21.552139 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50552.377368 s ] [ CPU TIME: 3508402.471910 s ] <<<<< ..
* Energy of state 1 -551.9256003539376
* S^2 of state 1 0.8915654531209578E-02
* Saved determinants 20971520
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.841282 GB ] [ VIRT MEM : 18.075943 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50829.617391 s ] [ CPU TIME: 3511882.527276 s ] <<<<< ..
* Number of generators 20956538
.. >>>>> [ RES MEM : 12.841282 GB ] [ VIRT MEM : 18.075943 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50829.662941 s ] [ CPU TIME: 3511885.799459 s ] <<<<< ..
* Number of selectors 20956538
* Number of comb teeth 100
* pt2_n_tasks_max 950
* PT2 Energy denominator -551.9256003539376
.. >>>>> [ RES MEM : 16.438103 GB ] [ VIRT MEM : 21.673443 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50845.745668 s ] [ CPU TIME: 3512588.498147 s ] <<<<< ..
* Number of generators 20956538
.. >>>>> [ RES MEM : 16.438103 GB ] [ VIRT MEM : 21.673443 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50845.789148 s ] [ CPU TIME: 3512588.541463 s ] <<<<< ..
* Number of selectors 20956538
* Number of comb teeth 100
* pt2_n_tasks_max 950
* Number of tasks 22076941
* Number of fragmented tasks 16967
* Number of threads for PT2 72
* Memory (Gb) 29.08899375520647
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -552.0257912697 0.190E-02 0.5078055131 0.0207411092 2509.7940
4 -552.0269401605 0.187E-02 0.5151813509 0.0209202287 3010.1519
5 -552.0266762485 0.144E-02 0.5148580289 0.0208329509 3384.8309
6 -552.0265360337 0.116E-02 0.5136966511 0.0208265361 3968.4743
7 -552.0268435814 0.103E-02 0.5160494583 0.0208595067 4346.4878
8 -552.0268682854 0.888E-03 0.5161734188 0.0208628234 4850.3151
9 -552.0266984881 0.782E-03 0.5146265032 0.0208610817 5310.4192
10 -552.0269264900 0.735E-03 0.5147436988 0.0209513119 5506.2679
12 -552.0275194173 0.733E-03 0.5185999055 0.0210338520 5910.2339
13 -552.0275752214 0.699E-03 0.5189089758 0.0210477657 6132.8890
14 -552.0274164878 0.666E-03 0.5180179102 0.0210160161 6569.4652
15 -552.0274815369 0.623E-03 0.5186173432 0.0210286873 6826.4518
16 -552.0274064024 0.587E-03 0.5176091918 0.0210372926 7004.5486
18 -552.0275083020 0.500E-03 0.5187279580 0.0210265573 7192.0728
19 -552.0276049628 0.483E-03 0.5189531221 0.0210567509 7673.5727
20 -552.0275818015 0.458E-03 0.5182778864 0.0210761547 8067.2504
21 -552.0275699917 0.413E-03 0.5178537220 0.0210928195 8071.6594
22 -552.0276049041 0.395E-03 0.5181683786 0.0210943011 8358.1391
24 -552.0274636410 0.395E-03 0.5172782070 0.0210729308 8659.5657
25 -552.0275496108 0.389E-03 0.5178307778 0.0210863206 8914.0962
27 -552.0275495656 0.372E-03 0.5183315948 0.0210722025 9267.8565
28 -552.0275287701 0.359E-03 0.5179536741 0.0210765481 9656.8101
29 -552.0274885872 0.349E-03 0.5179760613 0.0210616499 9983.4519
30 -552.0275570600 0.343E-03 0.5185229373 0.0210700228 10367.1871
31 -552.0275783438 0.333E-03 0.5188378174 0.0210679129 10392.7019
32 -552.0275916419 0.322E-03 0.5187998944 0.0210725493 10814.1587
33 -552.0275258468 0.320E-03 0.5183913475 0.0210614008 11011.6174
34 -552.0275246368 0.311E-03 0.5181745622 0.0210707853 11294.4566
35 -552.0275309701 0.302E-03 0.5181626129 0.0210730032 11439.2409
36 -552.0275364230 0.294E-03 0.5181993614 0.0210751005 11658.9099
38 -552.0276947518 0.302E-03 0.5189126394 0.0211109056 11742.6211
39 -552.0276765585 0.295E-03 0.5189915907 0.0211004319 11891.8338
40 -552.0276964981 0.288E-03 0.5189718926 0.0211087057 12143.9589
41 -552.0275227258 0.319E-03 0.5180475892 0.0210738020 12362.7289
42 -552.0274988701 0.312E-03 0.5179612011 0.0210659368 12607.0920
43 -552.0275573302 0.310E-03 0.5183034784 0.0210757552 12955.4759
46 -552.0276319482 0.284E-03 0.5187306600 0.0210880307 13128.4240
47 -552.0276498268 0.279E-03 0.5188772087 0.0210894596 13359.7595
48 -552.0276809379 0.282E-03 0.5189732801 0.0210994095 13429.6251
49 -552.0277082603 0.278E-03 0.5192663270 0.0210989311 13586.0180
50 -552.0277650299 0.278E-03 0.5194595861 0.0211138677 13796.8399
51 -552.0276984279 0.263E-03 0.5189672961 0.0211067066 13936.6730
53 -552.0276826498 0.253E-03 0.5188163286 0.0211049244 13949.5769
54 -552.0276311171 0.253E-03 0.5184761300 0.0210976233 14216.5974
56 -552.0275850658 0.251E-03 0.5184188342 0.0210813958 14233.1372
57 -552.0275647546 0.248E-03 0.5184122548 0.0210744911 14242.9870
58 -552.0274857875 0.256E-03 0.5179529926 0.0210607890 14425.6561
60 -552.0273849784 0.261E-03 0.5172143266 0.0210494579 14527.7107
61 -552.0273775947 0.257E-03 0.5172193699 0.0210476926 14616.0341
63 -552.0274407176 0.257E-03 0.5174948294 0.0210622581 14862.3790
64 -552.0274379362 0.253E-03 0.5174860899 0.0210609748 14986.1030
67 -552.0274361930 0.238E-03 0.5174289100 0.0210631993 15046.8690
68 -552.0274495050 0.235E-03 0.5175406286 0.0210637952 15225.8839
70 -552.0275152950 0.233E-03 0.5177681457 0.0210796406 15336.2704
72 -552.0274038339 0.237E-03 0.5171825295 0.0210574825 15403.2000
73 -552.0274034072 0.234E-03 0.5171627938 0.0210578550 15439.6119
74 -552.0274345875 0.233E-03 0.5173573846 0.0210628650 15671.0740
76 -552.0274253006 0.236E-03 0.5173501285 0.0210598116 15890.2780
77 -552.0274197649 0.233E-03 0.5173505907 0.0210578087 15897.2200
78 -552.0273713385 0.233E-03 0.5169584567 0.0210539185 16001.6810
80 -552.0274036417 0.228E-03 0.5172064884 0.0210581735 16214.1649
82 -552.0273759440 0.224E-03 0.5169882381 0.0210557391 16361.9419
83 -552.0273893423 0.221E-03 0.5170473442 0.0210584328 16422.8570
85 -552.0273156072 0.215E-03 0.5166611352 0.0210441972 16600.3670
87 -552.0273637565 0.214E-03 0.5169651587 0.0210519675 16754.7655
89 -552.0274130834 0.217E-03 0.5171555068 0.0210648217 16843.5580
91 -552.0274455727 0.217E-03 0.5174693018 0.0210665183 17070.2140
93 -552.0273708644 0.219E-03 0.5170629682 0.0210518671 17255.6720
94 -552.0273701539 0.212E-03 0.5170512167 0.0210523053 17339.7760
97 -552.0273300082 0.211E-03 0.5168849435 0.0210431874 17386.3559
98 -552.0273201320 0.209E-03 0.5168043137 0.0210428063 17548.9842
100 -552.0273523746 0.211E-03 0.5170071214 0.0210479740 17660.3860
101 -552.0273730858 0.211E-03 0.5172596367 0.0210469305 17699.4759
103 -552.0273777196 0.219E-03 0.5172430855 0.0210497504 17805.7840
105 -552.0274360023 0.218E-03 0.5175287091 0.0210618509 17870.4849
106 -552.0274424095 0.216E-03 0.5175906725 0.0210621602 17981.4030
109 -552.0274039501 0.215E-03 0.5174234556 0.0210532398 18111.5240
110 -552.0274044139 0.213E-03 0.5174558034 0.0210523606 18255.6970
112 -552.0273888344 0.211E-03 0.5173516708 0.0210496451 18281.1942
114 -552.0274409515 0.216E-03 0.5175891786 0.0210622105 18446.5260
115 -552.0274264424 0.215E-03 0.5174465215 0.0210617892 18463.8050
116 -552.0273996898 0.214E-03 0.5173248348 0.0210556023 18549.5870
117 -552.0273809647 0.213E-03 0.5172153439 0.0210520877 18620.6570
118 -552.0273775886 0.212E-03 0.5172194940 0.0210506001 18655.6125
119 -552.0273969839 0.211E-03 0.5172692602 0.0210561136 18763.1354
121 -552.0274096091 0.210E-03 0.5174110285 0.0210563307 18924.9281
123 -552.0274479640 0.210E-03 0.5176287901 0.0210633053 18935.9062
124 -552.0274026740 0.209E-03 0.5173038768 0.0210573129 19020.5023
125 -552.0273825497 0.209E-03 0.5171915480 0.0210534570 19105.5550
126 -552.0273580925 0.208E-03 0.5170377976 0.0210494645 19216.2009
127 -552.0273600070 0.207E-03 0.5170255695 0.0210504570 19223.9600
128 -552.0273555689 0.205E-03 0.5170068950 0.0210494490 19323.5399
131 -552.0273450262 0.201E-03 0.5170235746 0.0210450468 19392.8579
132 -552.0273477450 0.199E-03 0.5170442487 0.0210452165 19452.7971
135 -552.0273388600 0.198E-03 0.5169691319 0.0210438729 19474.7826
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 17.811554 GB ] [ VIRT MEM : 23.358006 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 70396.452742 s ] [ CPU TIME: 4905847.547086 s ] <<<<< ..
* Number of generators 20956538
.. >>>>> [ RES MEM : 17.811554 GB ] [ VIRT MEM : 23.358006 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 70396.497052 s ] [ CPU TIME: 4905847.590665 s ] <<<<< ..
* Number of selectors 20956538
* Number of comb teeth 100
* pt2_n_tasks_max 950
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8585116994384473
Summary at N_det = 20971520
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.92560035
# PT2 -0.10173851 0.00019801
# rPT2 -0.09964166 0.00019393
#
# E+PT2 -552.02733886 0.00019801
# E+rPT2 -552.02524201 0.00019393
# ============ =============================
N_det = 20971520
N_states = 1
* State 1
< S^2 > = 8.915654531209578E-003
E = -551.925600353938
Variance = 0.516969131945910
PT norm = 0.145065064219184
PT2 = -0.101738506047793
rPT2 = -9.964165963126032E-002
E+PT2 = -552.027338859985 +/- 1.980083381768440E-004
E+rPT2 = -552.025242013569 +/- 1.939273555629004E-004
-----
Energy components
=================
State 1
---------
Vnn = 202.700650943125
Ven = -1710.59217035096
Vee = 404.121330169745
Vecp = 0.000000000000000E+000
T = 551.844588884155
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1019 -552.01234256
-0.1029 -552.02717734
-0.1042 -552.03067444
-0.1054 -552.03097866
-0.1076 -552.03652958
-0.1121 -552.04022589
-0.1204 -552.04650155
=========== ===================
* Number of unique beta determinants 2769799
* Number of unique alpha determinants 2837610
.. >>>>> [ RES MEM : 23.741192 GB ] [ VIRT MEM : 34.017242 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 79109.230568 s ] [ CPU TIME: 5499159.674361 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 41938486
* Number of threads for diagonalization 72
* Memory(Gb) 64.00182540342212
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -551.9255999489 0.008916 0.715E-03
2 -551.9286934954 0.010116 0.422E-04
3 -551.9287551979 0.010150 0.923E-05
4 -551.9287652584 0.010170 0.278E-06
5 -551.9287661341 0.010156 0.848E-07
6 -551.9287662812 0.010140 0.176E-07
7 -551.9287663289 0.010128 0.460E-08
8 -551.9287663406 0.010122 0.100E-08
9 -551.9287663430 0.010121 0.224E-09
10 -551.9287663435 0.010120 0.389E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 64.361443 GB ] [ VIRT MEM : 82.130783 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 165453.394217 s ] [ CPU TIME: ************** s ] <<<<< ..
.. >>>>> [ RES MEM : 23.428623 GB ] [ VIRT MEM : 33.698147 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 165457.325859 s ] [ CPU TIME: ************** s ] <<<<< ..
* Energy of state 1 -551.9287663435483
* S^2 of state 1 0.1012003300073003E-01
* Saved determinants 41938486
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 22.311676 GB ] [ VIRT MEM : 27.700031 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 165997.961213 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41894212
.. >>>>> [ RES MEM : 22.311676 GB ] [ VIRT MEM : 27.700031 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 165998.051878 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41894212
* Number of comb teeth 100
* pt2_n_tasks_max 950
* PT2 Energy denominator -551.9287663435483
.. >>>>> [ RES MEM : 29.809574 GB ] [ VIRT MEM : 35.201836 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 166032.627345 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41894212
.. >>>>> [ RES MEM : 29.809574 GB ] [ VIRT MEM : 35.201836 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 166032.714329 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41894212
* Number of comb teeth 100
* pt2_n_tasks_max 950
* Number of tasks 43015575
* Number of fragmented tasks 17127
* Number of threads for PT2 72
* Memory (Gb) 31.21820655927062
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -552.0270436320 0.215E-02 0.5021411364 0.0202610947 4293.5614
4 -552.0270298081 0.136E-02 0.5026486003 0.0202333805 5241.8422
5 -552.0271133284 0.103E-02 0.5020248332 0.0202851162 6084.9592
6 -552.0273198591 0.901E-03 0.5042715573 0.0202715699 7034.6029
7 -552.0275606132 0.795E-03 0.5048066007 0.0203528509 7736.7888
8 -552.0272462797 0.808E-03 0.5029196071 0.0202933824 8575.2451
9 -552.0274794895 0.768E-03 0.5048781622 0.0203059389 9467.2996
10 -552.0280298044 0.888E-03 0.5083424873 0.0203820366 9698.8385
11 -552.0278543627 0.821E-03 0.5074625770 0.0203524218 9877.9807
12 -552.0279900127 0.761E-03 0.5075477929 0.0204045404 10502.1357
13 -552.0280755420 0.707E-03 0.5070152606 0.0204601964 10841.1323
14 -552.0279804846 0.660E-03 0.5064107046 0.0204431935 11558.9647
15 -552.0280562772 0.619E-03 0.5069802939 0.0204495421 12117.3359
16 -552.0280926823 0.579E-03 0.5076532352 0.0204366700 12264.0247
17 -552.0280977100 0.552E-03 0.5076716888 0.0204359208 12596.7439
18 -552.0279727703 0.535E-03 0.5067876527 0.0204220084 12897.9792
19 -552.0276728367 0.590E-03 0.5050542876 0.0203722912 13596.7264
20 -552.0276582621 0.560E-03 0.5052340695 0.0203609544 14347.5520
21 -552.0276499671 0.555E-03 0.5048406046 0.0203750022 14592.6424
22 -552.0278843010 0.579E-03 0.5067523499 0.0203981883 14735.6358
23 -552.0278994035 0.553E-03 0.5068542828 0.0204007288 14923.7716
24 -552.0279740089 0.540E-03 0.5073433077 0.0204089620 15353.7629
25 -552.0281008476 0.533E-03 0.5079797945 0.0204354019 15663.2229
26 -552.0280401658 0.515E-03 0.5075682000 0.0204322278 15782.7355
27 -552.0279584263 0.503E-03 0.5069238581 0.0204218598 16463.4159
28 -552.0278718823 0.492E-03 0.5060707410 0.0204185380 17089.0519
29 -552.0277886141 0.459E-03 0.5055764516 0.0204022285 17705.6727
30 -552.0278659010 0.450E-03 0.5060516521 0.0204125685 18287.9223
31 -552.0277435295 0.453E-03 0.5051964575 0.0203986987 18420.7487
32 -552.0276986080 0.440E-03 0.5049238387 0.0203901460 19025.5460
Reference in New Issue Copy Permalink