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Ec/triazine/cc-pvdz/triazine.fci.out
Mickaël Véril ab67b8b224 Update outpus
2020-11-18 10:01:08 +01:00

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Date: 16/11/2020 09:14:59
===============
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 : triazine
Task server running : tcp://172.28.0.179:41279
* mo_num 99
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.010895 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.096964 s ] [ CPU TIME: 8.205783 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.010895 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.113674 s ] [ CPU TIME: 9.355605 s ] <<<<< ..
* N_int 2
MO map initialized: 12253725
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.011101 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.117401 s ] [ CPU TIME: 9.611810 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011101 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.119220 s ] [ CPU TIME: 9.737691 s ] <<<<< ..
AO map initialized : 15487395
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.011395 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.130589 s ] [ CPU TIME: 10.506767 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011429 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.134006 s ] [ CPU TIME: 10.734492 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.011467 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.138823 s ] [ CPU TIME: 11.032100 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.011509 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.143000 s ] [ CPU TIME: 11.282832 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.011688 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.147869 s ] [ CPU TIME: 11.610713 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.011688 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.149040 s ] [ CPU TIME: 11.691898 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.013165 GB ] [ VIRT MEM : 5.010490 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.247867 s ] [ CPU TIME: 16.904893 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.013317 GB ] [ VIRT MEM : 5.010490 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.256062 s ] [ CPU TIME: 17.453596 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.013344 GB ] [ VIRT MEM : 5.010490 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.266864 s ] [ CPU TIME: 18.176494 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.013355 GB ] [ VIRT MEM : 5.010490 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.270088 s ] [ CPU TIME: 18.393186 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 -1.118759 -0.645916
C 6.000000 0.000000 0.000000 1.291831
C 6.000000 0.000000 1.118759 -0.645916
N 7.000000 0.000000 -1.188663 0.686275
N 7.000000 0.000000 1.188663 0.686275
N 7.000000 0.000000 0.000000 -1.372550
H 1.000000 0.000000 2.054778 -1.186327
H 1.000000 0.000000 -2.054778 -1.186327
H 1.000000 0.000000 0.000000 2.372653
================ ============ ============ ============ ============
Sorting the map
AO integrals provided:
Size of AO map : 93.1132259368896 MB
Number of AO integrals : 8075751
cpu time : 330.394642000000 s
wall time : 5.26476216316223 s ( x 62.7558533055464 )
AO -> MO integrals transformation
---------------------------------
Read mo_coef
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.112465 GB ] [ VIRT MEM : 5.170902 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.929625 s ] [ CPU TIME: 342.543047 s ] <<<<< ..
Buffers : 34.05917 MB / core
21.90476 % in 3.79935812950134 s 122.754993438721 MB
Molecular integrals provided:
Size of MO map 128.668479919434 MB
Number of MO integrals: 6714895
cpu time : 329.745469000000 s
wall time : 5.82404208183289 s ( x 56.6179750020326 )
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.686115 GB ] [ VIRT MEM : 5.807888 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.253023 s ] [ CPU TIME: 672.891824 s ] <<<<< ..
* mo_label Canonical
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.686115 GB ] [ VIRT MEM : 5.807888 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.255436 s ] [ CPU TIME: 673.063186 s ] <<<<< ..
* Number of determinants 1
* Dimension of the psi arrays 100000
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.686825 GB ] [ VIRT MEM : 5.807888 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.275647 s ] [ CPU TIME: 674.495974 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.686825 GB ] [ VIRT MEM : 5.807888 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.276413 s ] [ CPU TIME: 674.550790 s ] <<<<< ..
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 0.689842 GB ] [ VIRT MEM : 5.810875 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.295589 s ] [ CPU TIME: 675.914674 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.689999 GB ] [ VIRT MEM : 5.810875 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.343923 s ] [ CPU TIME: 679.286159 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 0.689999 GB ] [ VIRT MEM : 5.810875 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.344689 s ] [ CPU TIME: 679.340302 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.689999 GB ] [ VIRT MEM : 5.813862 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.346040 s ] [ CPU TIME: 679.428078 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 0.700432 GB ] [ VIRT MEM : 5.837322 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.348428 s ] [ CPU TIME: 679.588330 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.700432 GB ] [ VIRT MEM : 5.837322 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.349208 s ] [ CPU TIME: 679.643336 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 0.700432 GB ] [ VIRT MEM : 5.837322 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.369221 s ] [ CPU TIME: 681.047837 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 0.700432 GB ] [ VIRT MEM : 5.837322 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.370003 s ] [ CPU TIME: 681.103675 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 1.561012 GB ] [ VIRT MEM : 7.726795 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.899367 s ] [ CPU TIME: 713.447907 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 1.561012 GB ] [ VIRT MEM : 7.726795 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.940306 s ] [ CPU TIME: 714.510927 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.563164 GB ] [ VIRT MEM : 7.793015 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.971999 s ] [ CPU TIME: 716.618585 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.563164 GB ] [ VIRT MEM : 7.793015 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.973174 s ] [ CPU TIME: 716.700974 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 1.563164 GB ] [ VIRT MEM : 7.793015 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.992531 s ] [ CPU TIME: 717.594190 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.563164 GB ] [ VIRT MEM : 7.793015 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.994822 s ] [ CPU TIME: 717.755266 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 1.563343 GB ] [ VIRT MEM : 7.793015 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.007951 s ] [ CPU TIME: 718.684161 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.563343 GB ] [ VIRT MEM : 7.793015 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.008795 s ] [ CPU TIME: 718.743894 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.563343 GB ] [ VIRT MEM : 7.793015 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.010201 s ] [ CPU TIME: 718.843252 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 1.563343 GB ] [ VIRT MEM : 7.793015 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.011048 s ] [ CPU TIME: 718.903114 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.563343 GB ] [ VIRT MEM : 7.793015 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.011405 s ] [ CPU TIME: 718.928782 s ] <<<<< ..
* Nuclear repulsion energy 212.1077265542655
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 1.563343 GB ] [ VIRT MEM : 7.793015 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.021402 s ] [ CPU TIME: 719.636243 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.568947 GB ] [ VIRT MEM : 7.793015 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.031064 s ] [ CPU TIME: 720.319621 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 1.568947 GB ] [ VIRT MEM : 7.793015 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.031918 s ] [ CPU TIME: 720.380069 s ] <<<<< ..
* Target maximum memory (GB) 2000
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.568947 GB ] [ VIRT MEM : 7.793015 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.043136 s ] [ CPU TIME: 721.174365 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.569401 GB ] [ VIRT MEM : 7.793015 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.078783 s ] [ CPU TIME: 723.698526 s ] <<<<< ..
* Energy of state 1 -278.7173193901126
* 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 : 1.570072 GB ] [ VIRT MEM : 7.796268 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.129287 s ] [ CPU TIME: 727.261068 s ] <<<<< ..
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 1.570072 GB ] [ VIRT MEM : 7.796268 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.130223 s ] [ CPU TIME: 727.327461 s ] <<<<< ..
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 1.570290 GB ] [ VIRT MEM : 7.799255 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.132514 s ] [ CPU TIME: 727.481447 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.570290 GB ] [ VIRT MEM : 7.799255 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.132939 s ] [ CPU TIME: 727.512379 s ] <<<<< ..
* Number of generators 1
.. >>>>> [ RES MEM : 1.570290 GB ] [ VIRT MEM : 7.799255 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.133318 s ] [ CPU TIME: 727.539159 s ] <<<<< ..
* Number of selectors 1
* Number of comb teeth 1
* Number of core MOs 6
* pt2_n_tasks_max 1
* PT2 Energy denominator -278.7173193901126
* Estimated memory/thread (Gb) 0.1490116119384766E-06
* Number of virtual MOs 0
* Number of active MOs 93
Active MOs:
7 8 9 10 11 12
13 14 15 16 17 18
19 20 21 22 23 24
25 26 27 28 29 30
31 32 33 34 35 36
37 38 39 40 41 42
43 44 45 46 47 48
49 50 51 52 53 54
55 56 57 58 59 60
61 62 63 64 65 66
67 68 69 70 71 72
73 74 75 76 77 78
79 80 81 82 83 84
85 86 87 88 89 90
91 92 93 94 95 96
97 98 99
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 1.572269 GB ] [ VIRT MEM : 7.809978 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.172002 s ] [ CPU TIME: 729.619629 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 1.572670 GB ] [ VIRT MEM : 7.809978 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.802605 s ] [ CPU TIME: 742.713851 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.573219 GB ] [ VIRT MEM : 7.809978 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.847734 s ] [ CPU TIME: 745.898180 s ] <<<<< ..
* Number of generators 1
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Saved determinants 5
* Number of unique beta determinants 4
* Number of unique alpha determinants 4
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.573269 GB ] [ VIRT MEM : 7.809986 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.908721 s ] [ CPU TIME: 750.217527 s ] <<<<< ..
* Number of selectors 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.2512060676629290E-10
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -278.71731939
# PT2 -1.04942403 0.00000000
# rPT2 -0.69921147 0.00000000
#
# E+PT2 -279.76674342 0.00000000
# E+rPT2 -279.41653086 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -278.717319390113
Variance = 2.90628335344355
PT norm = 0.707720184714410
PT2 = -1.04942402514387
rPT2 = -0.699211471719578
E+PT2 = -279.766743415256 +/- 0.000000000000000E+000
E+rPT2 = -279.416530861832 +/- 0.000000000000000E+000
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.573269 GB ] [ VIRT MEM : 7.809986 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.910484 s ] [ CPU TIME: 750.342807 s ] <<<<< ..
Energy components
=================
Vnn : Nucleus-Nucleus potential energy
Ven : Electron-Nucleus potential energy
Vee : Electron-Electron potential energy
Vecp : Potential energy of the pseudo-potentials
T : Electronic kinetic energy
State 1
---------
Vnn = 212.107726554265
Ven = -1075.79720830119
Vee = 306.617453247766
Vecp = 0.000000000000000E+000
T = 278.354709109041
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.574352 GB ] [ VIRT MEM : 7.809986 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.928937 s ] [ CPU TIME: 751.647068 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.574352 GB ] [ VIRT MEM : 7.809986 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.932195 s ] [ CPU TIME: 751.871484 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.574352 GB ] [ VIRT MEM : 7.809986 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.935370 s ] [ CPU TIME: 752.088724 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.574589 GB ] [ VIRT MEM : 7.809986 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.959412 s ] [ CPU TIME: 753.775718 s ] <<<<< ..
* Energy of state 1 -278.7408262931063
* S^2 of state 1 0.2539632195613960E-01
* Saved determinants 5
--------------------------------------------------------------------------------
* Number of unique beta determinants 4
* Number of unique alpha determinants 4
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.574757 GB ] [ VIRT MEM : 7.809986 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.011507 s ] [ CPU TIME: 757.464491 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 1.574757 GB ] [ VIRT MEM : 7.809986 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.011897 s ] [ CPU TIME: 757.492927 s ] <<<<< ..
* Number of selectors 5
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -278.7408262931063
.. >>>>> [ RES MEM : 1.578781 GB ] [ VIRT MEM : 7.812973 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.019180 s ] [ CPU TIME: 758.008315 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 1.578781 GB ] [ VIRT MEM : 7.812973 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.019596 s ] [ CPU TIME: 758.037864 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) 0.5348653905093670E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
4 -279.7314974027 0.00 2.8655227401 0.4288508470 0.4286
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.582024 GB ] [ VIRT MEM : 7.815243 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.467635 s ] [ CPU TIME: 773.978608 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 1.582024 GB ] [ VIRT MEM : 7.815243 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.468021 s ] [ CPU TIME: 774.006511 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 0.3279234972001142E-01
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -278.74082629
# PT2 -0.99067111 0.00000000
# rPT2 -0.69333417 0.00000000
#
# E+PT2 -279.73149740 0.00000000
# E+rPT2 -279.43416046 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 2.539632195613960E-002
E = -278.740826293106
Variance = 2.86552274011692
PT norm = 0.654867045319306
PT2 = -0.990671109617377
rPT2 = -0.693334165470115
E+PT2 = -279.731497402724 +/- 0.000000000000000E+000
E+rPT2 = -279.434160458576 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 212.107726554265
Ven = -1075.73701070043
Vee = 306.529581156718
Vecp = 0.000000000000000E+000
T = 278.358876696345
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6992 -281.51388903
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.582165 GB ] [ VIRT MEM : 7.815243 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.508611 s ] [ CPU TIME: 776.846045 s ] <<<<< ..
* Energy of state 1 -278.7527034121635
* S^2 of state 1 0.3120540120237173E-01
* Saved determinants 10
--------------------------------------------------------------------------------
* Number of unique beta determinants 9
* Number of unique alpha determinants 9
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.582333 GB ] [ VIRT MEM : 7.815243 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.564846 s ] [ CPU TIME: 780.824609 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 1.582333 GB ] [ VIRT MEM : 7.815243 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.565225 s ] [ CPU TIME: 780.852294 s ] <<<<< ..
* Number of selectors 10
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -278.7527034121635
.. >>>>> [ RES MEM : 1.582333 GB ] [ VIRT MEM : 7.815243 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.569521 s ] [ CPU TIME: 781.159921 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 1.582333 GB ] [ VIRT MEM : 7.815243 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.569898 s ] [ CPU TIME: 781.187654 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) 0.5402806028723717E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
9 -279.7152771047 0.00 2.8389158513 0.4039586259 0.4231
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.582344 GB ] [ VIRT MEM : 7.815243 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.009893 s ] [ CPU TIME: 797.878799 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 1.582344 GB ] [ VIRT MEM : 7.815243 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.010277 s ] [ CPU TIME: 797.906756 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 0.4907644802274182E-01
Summary at N_det = 10
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -278.75270341
# PT2 -0.96257369 0.00000000
# rPT2 -0.68561400 0.00000000
#
# E+PT2 -279.71527710 0.00000000
# E+rPT2 -279.43831741 0.00000000
# ============ =============================
N_det = 10
N_states = 1
* State 1
< S^2 > = 3.120540120237173E-002
E = -278.752703412163
Variance = 2.83891585134361
PT norm = 0.635577395653831
PT2 = -0.962573692574909
rPT2 = -0.685614002322251
E+PT2 = -279.715277104738 +/- 0.000000000000000E+000
E+rPT2 = -279.438317414486 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 212.107726554265
Ven = -1075.70274185614
Vee = 306.476134619248
Vecp = 0.000000000000000E+000
T = 278.366177270459
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6933 -279.80748930
-0.6992 -280.50200739
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.582386 GB ] [ VIRT MEM : 7.815243 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.051826 s ] [ CPU TIME: 800.811556 s ] <<<<< ..
* Energy of state 1 -278.7660041765079
* S^2 of state 1 0.1422311131610117E-01
* Saved determinants 20
--------------------------------------------------------------------------------
* Number of unique beta determinants 11
* Number of unique alpha determinants 11
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.582485 GB ] [ VIRT MEM : 7.815243 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.111995 s ] [ CPU TIME: 805.060948 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 1.582485 GB ] [ VIRT MEM : 7.815243 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.112373 s ] [ CPU TIME: 805.088524 s ] <<<<< ..
* Number of selectors 20
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -278.7660041765079
.. >>>>> [ RES MEM : 1.582485 GB ] [ VIRT MEM : 7.815243 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.116688 s ] [ CPU TIME: 805.397804 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 1.582485 GB ] [ VIRT MEM : 7.815243 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.117066 s ] [ CPU TIME: 805.425181 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) 0.5511110275983810E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
19 -279.7013714587 0.00 2.8144312740 0.3767832211 0.4674
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.582485 GB ] [ VIRT MEM : 7.815243 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.601416 s ] [ CPU TIME: 825.668192 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 1.582485 GB ] [ VIRT MEM : 7.815243 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.601815 s ] [ CPU TIME: 825.695520 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 0.6686820228947433E-01
Summary at N_det = 20
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -278.76600418
# PT2 -0.93536728 0.00000000
# rPT2 -0.67938603 0.00000000
#
# E+PT2 -279.70137146 0.00000000
# E+rPT2 -279.44539020 0.00000000
# ============ =============================
N_det = 20
N_states = 1
* State 1
< S^2 > = 1.422311131610117E-002
E = -278.766004176508
Variance = 2.81443127399754
PT norm = 0.613826702843304
PT2 = -0.935367282239420
rPT2 = -0.679386026709522
E+PT2 = -279.701371458747 +/- 0.000000000000000E+000
E+rPT2 = -279.445390203217 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 212.107726554265
Ven = -1075.68512894933
Vee = 306.439546423135
Vecp = 0.000000000000000E+000
T = 278.371851795425
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6856 -280.21693366
-0.6933 -279.98448777
-0.6992 -280.35091842
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.583092 GB ] [ VIRT MEM : 7.815243 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.645575 s ] [ CPU TIME: 828.668793 s ] <<<<< ..
* Energy of state 1 -278.7776531761335
* S^2 of state 1 0.6632740967081113E-02
* Saved determinants 40
--------------------------------------------------------------------------------
* Number of unique beta determinants 21
* Number of unique alpha determinants 21
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.583179 GB ] [ VIRT MEM : 7.815243 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.698831 s ] [ CPU TIME: 832.389417 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 1.583179 GB ] [ VIRT MEM : 7.815243 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.699210 s ] [ CPU TIME: 832.416725 s ] <<<<< ..
* Number of selectors 40
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -278.7776531761335
.. >>>>> [ RES MEM : 1.583179 GB ] [ VIRT MEM : 7.815243 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.703663 s ] [ CPU TIME: 832.731379 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 1.583179 GB ] [ VIRT MEM : 7.815243 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.704038 s ] [ CPU TIME: 832.758322 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) 0.5727718770503998E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
39 -279.6900562153 0.00 2.7853014616 0.3583717500 0.5879
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.584007 GB ] [ VIRT MEM : 7.831009 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.310934 s ] [ CPU TIME: 863.254205 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 1.584007 GB ] [ VIRT MEM : 7.831009 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.311321 s ] [ CPU TIME: 863.278797 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 0.8242066613531553E-01
Summary at N_det = 40
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -278.77765318
# PT2 -0.91240304 0.00000000
# rPT2 -0.67168876 0.00000000
#
# E+PT2 -279.69005622 0.00000000
# E+rPT2 -279.44934194 0.00000000
# ============ =============================
N_det = 40
N_states = 1
* State 1
< S^2 > = 6.632740967081113E-003
E = -278.777653176134
Variance = 2.78530146158572
PT norm = 0.598641587256147
PT2 = -0.912403039139916
rPT2 = -0.671688762038017
E+PT2 = -279.690056215273 +/- 0.000000000000000E+000
E+rPT2 = -279.449341938172 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 212.107726554265
Ven = -1075.64055276138
Vee = 306.385564555510
Vecp = 0.000000000000000E+000
T = 278.369608475472
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6794 -279.79418339
-0.6856 -279.97450866
-0.6933 -279.94315747
-0.6992 -280.19040664
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.585094 GB ] [ VIRT MEM : 7.842892 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.530917 s ] [ CPU TIME: 878.548562 s ] <<<<< ..
* Energy of state 1 -278.7905670238038
* S^2 of state 1 0.1231991059450915E-01
* Saved determinants 80
--------------------------------------------------------------------------------
* Number of unique beta determinants 35
* Number of unique alpha determinants 34
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.585266 GB ] [ VIRT MEM : 7.842892 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.582200 s ] [ CPU TIME: 882.071172 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 1.585266 GB ] [ VIRT MEM : 7.842892 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.582597 s ] [ CPU TIME: 882.099273 s ] <<<<< ..
* Number of selectors 80
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -278.7905670238038
.. >>>>> [ RES MEM : 1.585266 GB ] [ VIRT MEM : 7.842892 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.587142 s ] [ CPU TIME: 882.420773 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 1.585266 GB ] [ VIRT MEM : 7.842892 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.587536 s ] [ CPU TIME: 882.448782 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) 0.6160935759544373E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
77 -279.6789484333 0.00 2.7557604531 0.3400126595 0.9867
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.587086 GB ] [ VIRT MEM : 7.842892 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.590366 s ] [ CPU TIME: 942.849473 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 1.587086 GB ] [ VIRT MEM : 7.842892 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.590753 s ] [ CPU TIME: 942.876518 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 0.9949250602596883E-01
Summary at N_det = 80
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -278.79056702
# PT2 -0.88838141 0.00000000
# rPT2 -0.66296494 0.00000000
#
# E+PT2 -279.67894843 0.00000000
# E+rPT2 -279.45353196 0.00000000
# ============ =============================
N_det = 80
N_states = 1
* State 1
< S^2 > = 1.231991059450915E-002
E = -278.790567023804
Variance = 2.75576045311153
PT norm = 0.583106044855168
PT2 = -0.888381409508342
rPT2 = -0.662964937815517
E+PT2 = -279.678948433312 +/- 0.000000000000000E+000
E+rPT2 = -279.453531961619 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 212.107726554265
Ven = -1075.58227371303
Vee = 306.327011458669
Vecp = 0.000000000000000E+000
T = 278.356968676289
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6717 -279.77195179
-0.6794 -279.78205215
-0.6856 -279.88233914
-0.6933 -279.89283226
-0.6992 -280.06995274
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.591934 GB ] [ VIRT MEM : 7.842960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.644151 s ] [ CPU TIME: 946.537825 s ] <<<<< ..
* Energy of state 1 -278.8095413929820
* S^2 of state 1 0.2125810497986661E-01
* Saved determinants 160
--------------------------------------------------------------------------------
* Number of unique beta determinants 67
* Number of unique alpha determinants 67
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.591972 GB ] [ VIRT MEM : 7.842960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.709567 s ] [ CPU TIME: 951.043785 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 1.591972 GB ] [ VIRT MEM : 7.842960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.709945 s ] [ CPU TIME: 951.070877 s ] <<<<< ..
* Number of selectors 160
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -278.8095413929820
.. >>>>> [ RES MEM : 1.591972 GB ] [ VIRT MEM : 7.842960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.714707 s ] [ CPU TIME: 951.407466 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 1.591972 GB ] [ VIRT MEM : 7.842960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.715079 s ] [ CPU TIME: 951.433890 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) 0.7027369737625122E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
52 -279.6434038773 0.135E-01 2.7109562385 0.3057132174 1.0024
154 -279.6652831942 0.00 2.7098480223 0.3190435949 1.5239
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.592350 GB ] [ VIRT MEM : 7.842960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.253906 s ] [ CPU TIME: 1049.757730 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 1.592350 GB ] [ VIRT MEM : 7.842960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.254285 s ] [ CPU TIME: 1049.782844 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 0.1244592843959022
Summary at N_det = 160
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -278.80954139
# PT2 -0.85574180 0.00000000
# rPT2 -0.64875930 0.00000000
#
# E+PT2 -279.66528319 0.00000000
# E+rPT2 -279.45830069 0.00000000
# ============ =============================
N_det = 160
N_states = 1
* State 1
< S^2 > = 2.125810497986661E-002
E = -278.809541392982
Variance = 2.70984802229311
PT norm = 0.564839441728543
PT2 = -0.855741801214273
rPT2 = -0.648759301437836
E+PT2 = -279.665283194196 +/- 0.000000000000000E+000
E+rPT2 = -279.458300694420 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 212.107726554265
Ven = -1075.61981372933
Vee = 306.320144817624
Vecp = 0.000000000000000E+000
T = 278.382400964460
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6630 -279.67608466
-0.6717 -279.70851311
-0.6794 -279.73110636
-0.6856 -279.79354275
-0.6933 -279.82011063
-0.6992 -279.94376532
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.597179 GB ] [ VIRT MEM : 7.843121 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.352749 s ] [ CPU TIME: 1056.643627 s ] <<<<< ..
* Energy of state 1 -278.8335923886926
* S^2 of state 1 0.2594926138093996E-01
* Saved determinants 320
--------------------------------------------------------------------------------
* Number of unique beta determinants 114
* Number of unique alpha determinants 114
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.597336 GB ] [ VIRT MEM : 7.843121 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.455715 s ] [ CPU TIME: 1063.738663 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 1.597336 GB ] [ VIRT MEM : 7.843121 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.456096 s ] [ CPU TIME: 1063.766516 s ] <<<<< ..
* Number of selectors 320
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -278.8335923886926
.. >>>>> [ RES MEM : 1.597336 GB ] [ VIRT MEM : 7.843121 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.460616 s ] [ CPU TIME: 1064.090456 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 1.597336 GB ] [ VIRT MEM : 7.843121 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.460994 s ] [ CPU TIME: 1064.117895 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) 0.8760237693786621E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -279.5107523965 0.164 2.6109147622 0.2208783407 1.1248
240 -279.6475543149 0.355E-02 2.6471595299 0.2934287074 2.1249
313 -279.6499460765 0.00 2.6509200901 0.2945786209 2.6639
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.597355 GB ] [ VIRT MEM : 7.843182 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.143832 s ] [ CPU TIME: 1243.126131 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 1.597355 GB ] [ VIRT MEM : 7.843182 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.144217 s ] [ CPU TIME: 1243.149746 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 0.1556809680201343
Summary at N_det = 320
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -278.83359239
# PT2 -0.81635369 0.00000000
# rPT2 -0.63059414 0.00000000
#
# E+PT2 -279.64994608 0.00000000
# E+rPT2 -279.46418653 0.00000000
# ============ =============================
N_det = 320
N_states = 1
* State 1
< S^2 > = 2.594926138093996E-002
E = -278.833592388693
Variance = 2.65092009013700
PT norm = 0.542750975023364
PT2 = -0.816353687763467
rPT2 = -0.630594136648871
E+PT2 = -279.649946076456 +/- 0.000000000000000E+000
E+rPT2 = -279.464186525341 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 212.107726554265
Ven = -1075.64479015263
Vee = 306.298710120836
Vecp = 0.000000000000000E+000
T = 278.404761088837
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6488 -279.66851005
-0.6630 -279.67162100
-0.6717 -279.68793056
-0.6794 -279.70369626
-0.6856 -279.74249824
-0.6933 -279.76649775
-0.6992 -279.85042925
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.608730 GB ] [ VIRT MEM : 7.973099 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.320664 s ] [ CPU TIME: 1271.162560 s ] <<<<< ..
* Energy of state 1 -278.8656478985083
* S^2 of state 1 0.2907348042292825E-01
* Saved determinants 640
--------------------------------------------------------------------------------
* Number of unique beta determinants 199
* Number of unique alpha determinants 200
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.608730 GB ] [ VIRT MEM : 7.973099 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.380640 s ] [ CPU TIME: 1275.039787 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 1.608730 GB ] [ VIRT MEM : 7.973099 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.381020 s ] [ CPU TIME: 1275.067414 s ] <<<<< ..
* Number of selectors 640
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -278.8656478985083
.. >>>>> [ RES MEM : 1.608730 GB ] [ VIRT MEM : 7.973099 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.386118 s ] [ CPU TIME: 1275.432970 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 1.608730 GB ] [ VIRT MEM : 7.973099 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.386513 s ] [ CPU TIME: 1275.461223 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) 0.1222597360610962E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -279.5050343061 0.144 2.5243078488 0.2003665960 1.5500
273 -279.6281055376 0.431E-02 2.5607664294 0.2641212607 2.5780
430 -279.6272987246 0.368E-02 2.5656245383 0.2632128454 3.5793
591 -279.6299799668 0.302E-02 2.5723373437 0.2642257783 4.6182
628 -279.6315203589 0.00 2.5716960548 0.2650988846 4.8704
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.609959 GB ] [ VIRT MEM : 7.973099 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.276895 s ] [ CPU TIME: 1611.667908 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 1.609959 GB ] [ VIRT MEM : 7.973099 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.277278 s ] [ CPU TIME: 1611.690472 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 0.1967968170474409
Summary at N_det = 640
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -278.86564790
# PT2 -0.76587246 0.00000000
# rPT2 -0.60538545 0.00000000
#
# E+PT2 -279.63152036 0.00000000
# E+rPT2 -279.47103335 0.00000000
# ============ =============================
N_det = 640
N_states = 1
* State 1
< S^2 > = 2.907348042292825E-002
E = -278.865647898508
Variance = 2.57169605479932
PT norm = 0.514877543335493
PT2 = -0.765872460352481
rPT2 = -0.605385452201827
E+PT2 = -279.631520358861 +/- 0.000000000000000E+000
E+rPT2 = -279.471033350710 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 212.107726554265
Ven = -1075.67640940900
Vee = 306.264494305507
Vecp = 0.000000000000000E+000
T = 278.438540650717
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6306 -279.63545956
-0.6488 -279.64807224
-0.6630 -279.65529856
-0.6717 -279.66672741
-0.6794 -279.67848383
-0.6856 -279.70360257
-0.6933 -279.72244493
=========== ===================
* Number of unique alpha determinants 330
* Number of unique beta determinants 330
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.610344 GB ] [ VIRT MEM : 7.973099 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.339083 s ] [ CPU TIME: 1615.515777 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 1.610344 GB ] [ VIRT MEM : 7.973099 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.340095 s ] [ CPU TIME: 1615.586359 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 1.610344 GB ] [ VIRT MEM : 7.973099 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.341418 s ] [ CPU TIME: 1615.678065 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.610344 GB ] [ VIRT MEM : 7.973099 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.342199 s ] [ CPU TIME: 1615.732315 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.610344 GB ] [ VIRT MEM : 7.973099 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.342567 s ] [ CPU TIME: 1615.757890 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) 0.2796988934278488E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -278.8656852012 0.029111 0.210E-01
2 -278.9067193484 0.037581 0.152E-02
3 -278.9071754967 0.036865 0.605E-04
4 -278.9072283007 0.037521 0.225E-05
5 -278.9072311049 0.037493 0.151E-06
6 -278.9072312915 0.037469 0.588E-08
7 -278.9072312991 0.037468 0.207E-09
8 -278.9072312994 0.037467 0.497E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.612125 GB ] [ VIRT MEM : 8.006729 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.405743 s ] [ CPU TIME: 1620.173331 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.612125 GB ] [ VIRT MEM : 8.006729 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.406146 s ] [ CPU TIME: 1620.202407 s ] <<<<< ..
* Energy of state 1 -278.9072312993936
* S^2 of state 1 0.3746741404994997E-01
* Saved determinants 1280
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.612309 GB ] [ VIRT MEM : 8.006729 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.543859 s ] [ CPU TIME: 1629.083575 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 1.612309 GB ] [ VIRT MEM : 8.006729 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.544243 s ] [ CPU TIME: 1629.111247 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 61
* pt2_n_tasks_max 1
* PT2 Energy denominator -278.9072312993936
.. >>>>> [ RES MEM : 1.612309 GB ] [ VIRT MEM : 8.006729 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.554372 s ] [ CPU TIME: 1629.825413 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 1.612309 GB ] [ VIRT MEM : 8.006729 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.554772 s ] [ CPU TIME: 1629.853731 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 61
* pt2_n_tasks_max 1
* Number of tasks 1280
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1915923357009888E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -279.6141221686 0.578E-03 2.4729419428 0.2328116521 2.5384
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.611870 GB ] [ VIRT MEM : 8.019291 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.709585 s ] [ CPU TIME: 1846.993216 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 1.611870 GB ] [ VIRT MEM : 8.019291 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.709932 s ] [ CPU TIME: 1847.014451 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 61
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.2487984288825843
Summary at N_det = 1280
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -278.90723130
# PT2 -0.70685414 0.00027703
# rPT2 -0.57340444 0.00022473
#
# E+PT2 -279.61408544 0.00027703
# E+rPT2 -279.48063574 0.00022473
# ============ =============================
N_det = 1280
N_states = 1
* State 1
< S^2 > = 3.746741404994997E-002
E = -278.907231299394
Variance = 2.47420281412198
PT norm = 0.482423286881722
PT2 = -0.706854136933996
rPT2 = -0.573404443427307
E+PT2 = -279.614085436328 +/- 2.770285250215199E-004
E+rPT2 = -279.480635742821 +/- 2.247272512154587E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.107726554265
Ven = -1075.97443049516
Vee = 306.389553531200
Vecp = 0.000000000000000E+000
T = 278.569919110303
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6054 -279.65280212
-0.6306 -279.64576156
-0.6488 -279.64892514
-0.6630 -279.65253477
-0.6717 -279.65930616
-0.6794 -279.66696646
-0.6856 -279.68300812
=========== ===================
* Number of unique alpha determinants 608
* Number of unique beta determinants 608
.. >>>>> [ RES MEM : 1.612228 GB ] [ VIRT MEM : 8.019291 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.760740 s ] [ CPU TIME: 1850.230642 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) 0.5315784364938736E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -278.9072419352 0.037487 0.236E-01
2 -278.9575433665 0.042124 0.182E-02
3 -278.9581582695 0.040676 0.679E-04
4 -278.9582324822 0.041059 0.417E-05
5 -278.9582376906 0.041004 0.213E-06
6 -278.9582379723 0.041010 0.692E-08
7 -278.9582379819 0.041014 0.259E-09
8 -278.9582379823 0.041014 0.879E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.615597 GB ] [ VIRT MEM : 8.019291 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.807288 s ] [ CPU TIME: 1853.534365 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.615597 GB ] [ VIRT MEM : 8.019291 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.807699 s ] [ CPU TIME: 1853.563979 s ] <<<<< ..
* Energy of state 1 -278.9582379822534
* S^2 of state 1 0.4101391569648880E-01
* Saved determinants 2560
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.615597 GB ] [ VIRT MEM : 8.019291 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.953577 s ] [ CPU TIME: 1862.129000 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 1.615597 GB ] [ VIRT MEM : 8.019291 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.953967 s ] [ CPU TIME: 1862.157535 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 79
* pt2_n_tasks_max 1
* PT2 Energy denominator -278.9582379822534
.. >>>>> [ RES MEM : 1.615597 GB ] [ VIRT MEM : 8.019291 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.962151 s ] [ CPU TIME: 1862.743244 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 1.615597 GB ] [ VIRT MEM : 8.019291 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.962551 s ] [ CPU TIME: 1862.772070 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 79
* pt2_n_tasks_max 1
* Number of tasks 2560
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.3302271366119384E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -279.5974900359 0.120E-02 2.3469014599 0.1985809539 4.4782
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.634708 GB ] [ VIRT MEM : 8.034931 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.092681 s ] [ CPU TIME: 2212.294828 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 1.634708 GB ] [ VIRT MEM : 8.034931 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.093060 s ] [ CPU TIME: 2212.320276 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 79
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.3109903279616061
Summary at N_det = 2560
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -278.95823798
# PT2 -0.63992273 0.00049406
# rPT2 -0.53376335 0.00041210
#
# E+PT2 -279.59816071 0.00049406
# E+rPT2 -279.49200134 0.00041210
# ============ =============================
N_det = 2560
N_states = 1
* State 1
< S^2 > = 4.101391569648880E-002
E = -278.958237982253
Variance = 2.34736442395258
PT norm = 0.445969127956329
PT2 = -0.639922725807406
rPT2 = -0.533763352896072
E+PT2 = -279.598160708061 +/- 4.940597193322699E-004
E+rPT2 = -279.492001335149 +/- 4.120981513650015E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.107726554265
Ven = -1075.99692357632
Vee = 306.325339621864
Vecp = 0.000000000000000E+000
T = 278.605619417942
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5734 -279.64503791
-0.6054 -279.64820934
-0.6306 -279.64612429
-0.6488 -279.64774168
-0.6630 -279.64997955
-0.6717 -279.65428568
-0.6794 -279.65940633
=========== ===================
* Number of unique alpha determinants 1029
* Number of unique beta determinants 1027
.. >>>>> [ RES MEM : 1.635254 GB ] [ VIRT MEM : 8.034931 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.330718 s ] [ CPU TIME: 2228.943856 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) 0.9954564273357391E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -278.9582875627 0.041058 0.259E-01
2 -279.0208183140 0.046852 0.221E-02
3 -279.0216843023 0.045349 0.729E-04
4 -279.0217787248 0.045881 0.186E-05
5 -279.0217819186 0.045907 0.790E-07
6 -279.0217820368 0.045902 0.344E-08
7 -279.0217820421 0.045903 0.128E-09
8 -279.0217820423 0.045904 0.438E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.641499 GB ] [ VIRT MEM : 8.034931 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.411071 s ] [ CPU TIME: 2234.713893 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.641499 GB ] [ VIRT MEM : 8.034931 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.411475 s ] [ CPU TIME: 2234.742847 s ] <<<<< ..
* Energy of state 1 -279.0217820423447
* S^2 of state 1 0.4590355452670192E-01
* Saved determinants 5120
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.641506 GB ] [ VIRT MEM : 8.034931 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.606526 s ] [ CPU TIME: 2244.969777 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 1.641506 GB ] [ VIRT MEM : 8.034931 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.606920 s ] [ CPU TIME: 2244.998422 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 95
* pt2_n_tasks_max 1
* PT2 Energy denominator -279.0217820423447
.. >>>>> [ RES MEM : 1.641506 GB ] [ VIRT MEM : 8.034931 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.614477 s ] [ CPU TIME: 2245.539901 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 1.641506 GB ] [ VIRT MEM : 8.034931 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.614865 s ] [ CPU TIME: 2245.568294 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 95
* pt2_n_tasks_max 1
* Number of tasks 5120
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.6074907779693604E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -279.5848131876 0.553E-03 2.1942911220 0.1633704323 7.8824
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.688343 GB ] [ VIRT MEM : 8.070271 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45.373859 s ] [ CPU TIME: 2863.328694 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 1.688343 GB ] [ VIRT MEM : 8.070271 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45.374252 s ] [ CPU TIME: 2863.357477 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 95
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.3867094367901756
Summary at N_det = 5120
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -279.02178204
# PT2 -0.56159500 0.00039277
# rPT2 -0.48285367 0.00033770
#
# E+PT2 -279.58337704 0.00039277
# E+rPT2 -279.50463571 0.00033770
# ============ =============================
N_det = 5120
N_states = 1
* State 1
< S^2 > = 4.590355452670192E-002
E = -279.021782042345
Variance = 2.18690912722074
PT norm = 0.403825360991685
PT2 = -0.561594996755331
rPT2 = -0.482853671801881
E+PT2 = -279.583377039100 +/- 3.927678553689643E-004
E+rPT2 = -279.504635714147 +/- 3.376978111029694E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.107726554265
Ven = -1076.03370913557
Vee = 306.252889217795
Vecp = 0.000000000000000E+000
T = 278.651311321168
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5338 -279.62446668
-0.5734 -279.63248471
-0.6054 -279.63756330
-0.6306 -279.63875340
-0.6488 -279.64083409
-0.6630 -279.64300232
-0.6717 -279.64625898
=========== ===================
* Number of unique alpha determinants 1811
* Number of unique beta determinants 1809
.. >>>>> [ RES MEM : 1.688972 GB ] [ VIRT MEM : 8.070271 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45.462706 s ] [ CPU TIME: 2869.644564 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) 0.1905487477779388E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -279.0218005369 0.045899 0.270E-01
2 -279.0944109383 0.046356 0.187E-02
3 -279.0952783098 0.044481 0.576E-04
4 -279.0953619125 0.044689 0.200E-05
5 -279.0953654256 0.044695 0.133E-06
6 -279.0953656528 0.044691 0.707E-08
7 -279.0953656642 0.044695 0.288E-09
8 -279.0953656646 0.044696 0.122E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.702011 GB ] [ VIRT MEM : 8.081749 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45.626840 s ] [ CPU TIME: 2881.431438 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.697922 GB ] [ VIRT MEM : 8.074860 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45.627893 s ] [ CPU TIME: 2881.507541 s ] <<<<< ..
* Energy of state 1 -279.0953656646454
* S^2 of state 1 0.4469598805230494E-01
* Saved determinants 10240
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.695160 GB ] [ VIRT MEM : 8.074181 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45.936990 s ] [ CPU TIME: 2896.219121 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 1.695160 GB ] [ VIRT MEM : 8.074181 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45.937400 s ] [ CPU TIME: 2896.248958 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 100
* pt2_n_tasks_max 2
* PT2 Energy denominator -279.0953656646454
.. >>>>> [ RES MEM : 1.693111 GB ] [ VIRT MEM : 8.070271 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45.946713 s ] [ CPU TIME: 2896.917228 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 1.693111 GB ] [ VIRT MEM : 8.070271 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45.947120 s ] [ CPU TIME: 2896.946623 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 100
* pt2_n_tasks_max 2
* Number of tasks 10697
* Number of fragmented tasks 457
* Number of threads for PT2 72
* Memory (Gb) 0.1162377774715424
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -279.5717556933 0.209E-02 1.9850699952 0.1284129639 7.4382
8 -279.5733163915 0.644E-03 1.9918110507 0.1288054544 8.9075
10 -279.5735824656 0.502E-03 1.9938828523 0.1288328366 10.2616
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.829910 GB ] [ VIRT MEM : 8.203468 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 56.276387 s ] [ CPU TIME: 3630.497998 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 1.829910 GB ] [ VIRT MEM : 8.203468 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 56.276813 s ] [ CPU TIME: 3630.528409 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 0.4715648724239125
Summary at N_det = 10240
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -279.09536566
# PT2 -0.47821680 0.00050240
# rPT2 -0.42363828 0.00044506
#
# E+PT2 -279.57358247 0.00050240
# E+rPT2 -279.51900394 0.00044506
# ============ =============================
N_det = 10240
N_states = 1
* State 1
< S^2 > = 4.469598805230494E-002
E = -279.095365664645
Variance = 1.99388285225458
PT norm = 0.358932913836311
PT2 = -0.478216800983539
rPT2 = -0.423638279702309
E+PT2 = -279.573582465629 +/- 5.024003369558877E-004
E+rPT2 = -279.519003944348 +/- 4.450617670314318E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.107726554265
Ven = -1076.05943668986
Vee = 306.148192739193
Vecp = 0.000000000000000E+000
T = 278.708151731759
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4829 -279.62179702
-0.5338 -279.62289716
-0.5734 -279.62722980
-0.6054 -279.63105381
-0.6306 -279.63279095
-0.6488 -279.63476559
-0.6630 -279.63668688
=========== ===================
* Number of unique alpha determinants 3177
* Number of unique beta determinants 3173
.. >>>>> [ RES MEM : 1.831154 GB ] [ VIRT MEM : 8.199562 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 56.425009 s ] [ CPU TIME: 3641.046806 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) 0.3667057305574417E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -279.0953805019 0.044677 0.266E-01
2 -279.1748772537 0.043784 0.179E-02
3 -279.1758590592 0.042151 0.666E-04
4 -279.1759616755 0.042362 0.181E-05
5 -279.1759651867 0.042359 0.991E-07
6 -279.1759653427 0.042355 0.453E-08
7 -279.1759653505 0.042356 0.188E-09
8 -279.1759653509 0.042357 0.801E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.849804 GB ] [ VIRT MEM : 8.223354 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 56.875955 s ] [ CPU TIME: 3673.432796 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.841682 GB ] [ VIRT MEM : 8.209484 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 56.877605 s ] [ CPU TIME: 3673.551766 s ] <<<<< ..
* Energy of state 1 -279.1759653508645
* S^2 of state 1 0.4235663384570740E-01
* Saved determinants 20480
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.835228 GB ] [ VIRT MEM : 8.200203 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 57.311519 s ] [ CPU TIME: 3693.304187 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 1.835228 GB ] [ VIRT MEM : 8.200203 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 57.311955 s ] [ CPU TIME: 3693.336186 s ] <<<<< ..
* Number of selectors 20480
* Number of comb teeth 100
* pt2_n_tasks_max 3
* PT2 Energy denominator -279.1759653508645
.. >>>>> [ RES MEM : 1.834984 GB ] [ VIRT MEM : 8.197529 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 57.323549 s ] [ CPU TIME: 3694.167844 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 1.834984 GB ] [ VIRT MEM : 8.197529 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 57.323977 s ] [ CPU TIME: 3694.199235 s ] <<<<< ..
* Number of selectors 20480
* Number of comb teeth 100
* pt2_n_tasks_max 3
* Number of tasks 21794
* Number of fragmented tasks 657
* Number of threads for PT2 72
* Memory (Gb) 0.2271781027317047
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -279.5702565397 0.836E-03 1.7771148994 0.0975913143 9.9745
7 -279.5695957952 0.597E-03 1.7702906699 0.0975786748 11.7030
8 -279.5689577810 0.699E-03 1.7653732384 0.0974959683 13.1036
10 -279.5690203376 0.579E-03 1.7650822213 0.0975341535 15.2771
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.067242 GB ] [ VIRT MEM : 8.404465 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 72.679366 s ] [ CPU TIME: 4787.154956 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 2.067242 GB ] [ VIRT MEM : 8.404465 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 72.679812 s ] [ CPU TIME: 4787.186956 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 0.5615352310276460
Summary at N_det = 20480
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -279.17596535
# PT2 -0.39305499 0.00057892
# rPT2 -0.35812552 0.00052747
#
# E+PT2 -279.56902034 0.00057892
# E+rPT2 -279.53409087 0.00052747
# ============ =============================
N_det = 20480
N_states = 1
* State 1
< S^2 > = 4.235663384570740E-002
E = -279.175965350864
Variance = 1.76508222129256
PT norm = 0.312304584573010
PT2 = -0.393054986756603
rPT2 = -0.358125517540327
E+PT2 = -279.569020337621 +/- 5.789174338522969E-004
E+rPT2 = -279.534090868405 +/- 5.274709966721703E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.107726554265
Ven = -1076.06794902102
Vee = 306.024194744112
Vecp = 0.000000000000000E+000
T = 278.760062371780
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4236 -279.61656354
-0.4829 -279.61874834
-0.5338 -279.62021090
-0.5734 -279.62316046
-0.6054 -279.62604814
-0.6306 -279.62773876
-0.6488 -279.62947003
=========== ===================
* Number of unique alpha determinants 5710
* Number of unique beta determinants 5711
.. >>>>> [ RES MEM : 2.069321 GB ] [ VIRT MEM : 8.404465 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 72.907476 s ] [ CPU TIME: 4803.331975 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) 0.7131704688072205E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -279.1759715722 0.042362 0.243E-01
2 -279.2584671962 0.035067 0.149E-02
3 -279.2594059943 0.033716 0.573E-04
4 -279.2595020551 0.033795 0.170E-05
5 -279.2595052330 0.033786 0.116E-06
6 -279.2595054170 0.033781 0.496E-08
7 -279.2595054261 0.033781 0.192E-09
8 -279.2595054265 0.033782 0.626E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.106113 GB ] [ VIRT MEM : 8.455746 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 74.202367 s ] [ CPU TIME: 4896.315662 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.089836 GB ] [ VIRT MEM : 8.427906 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 74.205021 s ] [ CPU TIME: 4896.506669 s ] <<<<< ..
* Energy of state 1 -279.2595054265065
* S^2 of state 1 0.3378161158343305E-01
* Saved determinants 40960
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.074352 GB ] [ VIRT MEM : 8.410156 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 74.975207 s ] [ CPU TIME: 4932.090422 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 2.074352 GB ] [ VIRT MEM : 8.410156 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 74.975689 s ] [ CPU TIME: 4932.125352 s ] <<<<< ..
* Number of selectors 40960
* Number of comb teeth 100
* pt2_n_tasks_max 5
* PT2 Energy denominator -279.2595054265065
.. >>>>> [ RES MEM : 2.075397 GB ] [ VIRT MEM : 8.410156 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 74.990307 s ] [ CPU TIME: 4933.174757 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 2.075397 GB ] [ VIRT MEM : 8.410156 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 74.990787 s ] [ CPU TIME: 4933.209427 s ] <<<<< ..
* Number of selectors 40960
* Number of comb teeth 100
* pt2_n_tasks_max 5
* Number of tasks 56876
* Number of fragmented tasks 13135
* Number of threads for PT2 72
* Memory (Gb) 0.4490587532520294
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -279.5702696805 0.167E-02 1.5123308833 0.0707008078 12.5773
5 -279.5696921169 0.837E-03 1.5139133100 0.0704321118 16.5618
8 -279.5700101915 0.630E-03 1.5105967822 0.0707172104 18.0828
9 -279.5700834870 0.558E-03 1.5123390388 0.0706732127 20.4228
13 -279.5701219602 0.453E-03 1.5127680634 0.0706611662 21.8016
14 -279.5701354680 0.419E-03 1.5124010061 0.0706805284 23.4280
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.323982 GB ] [ VIRT MEM : 8.607826 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 98.603873 s ] [ CPU TIME: 6615.490168 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 2.323982 GB ] [ VIRT MEM : 8.607826 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 98.604345 s ] [ CPU TIME: 6615.524650 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 0.6514232185549482
Summary at N_det = 40960
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -279.25950543
# PT2 -0.31063004 0.00041881
# rPT2 -0.29012393 0.00039116
#
# E+PT2 -279.57013547 0.00041881
# E+rPT2 -279.54962936 0.00039116
# ============ =============================
N_det = 40960
N_states = 1
* State 1
< S^2 > = 3.378161158343305E-002
E = -279.259505426507
Variance = 1.51240100606532
PT norm = 0.265858098229754
PT2 = -0.310630041450007
rPT2 = -0.290123928858449
E+PT2 = -279.570135467957 +/- 4.188057474602062E-004
E+rPT2 = -279.549629355365 +/- 3.911584607672589E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.107726554265
Ven = -1076.13435305593
Vee = 305.931739838996
Vecp = 0.000000000000000E+000
T = 278.835381236160
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3581 -279.61592320
-0.4236 -279.61619564
-0.4829 -279.61741679
-0.5338 -279.61854028
-0.5734 -279.62057845
-0.6054 -279.62270502
-0.6306 -279.62412676
=========== ===================
* Number of unique alpha determinants 10707
* Number of unique beta determinants 10710
.. >>>>> [ RES MEM : 2.328793 GB ] [ VIRT MEM : 8.607826 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 99.168739 s ] [ CPU TIME: 6656.014347 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) 0.1404061578214169
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -279.2595086190 0.033782 0.205E-01
2 -279.3372993259 0.023730 0.108E-02
3 -279.3380907304 0.022835 0.499E-04
4 -279.3381804404 0.022778 0.115E-05
5 -279.3381830292 0.022760 0.692E-07
6 -279.3381831520 0.022752 0.290E-08
7 -279.3381831578 0.022752 0.135E-09
8 -279.3381831581 0.022752 0.580E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.398804 GB ] [ VIRT MEM : 8.710377 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 103.189407 s ] [ CPU TIME: 6944.777114 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.365833 GB ] [ VIRT MEM : 8.654705 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 103.194361 s ] [ CPU TIME: 6945.133266 s ] <<<<< ..
* Energy of state 1 -279.3381831580997
* S^2 of state 1 0.2275160687694243E-01
* Saved determinants 81920
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.333412 GB ] [ VIRT MEM : 8.617592 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 104.504696 s ] [ CPU TIME: 7001.509493 s ] <<<<< ..
* Number of generators 81920
.. >>>>> [ RES MEM : 2.333412 GB ] [ VIRT MEM : 8.617592 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 104.505260 s ] [ CPU TIME: 7001.550839 s ] <<<<< ..
* Number of selectors 81920
* Number of comb teeth 100
* pt2_n_tasks_max 9
* PT2 Energy denominator -279.3381831580997
.. >>>>> [ RES MEM : 2.343231 GB ] [ VIRT MEM : 8.627380 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 104.533596 s ] [ CPU TIME: 7003.584826 s ] <<<<< ..
* Number of generators 81920
.. >>>>> [ RES MEM : 2.343231 GB ] [ VIRT MEM : 8.627380 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 104.534175 s ] [ CPU TIME: 7003.626689 s ] <<<<< ..
* Number of selectors 81920
* Number of comb teeth 100
* pt2_n_tasks_max 9
* Number of tasks 131916
* Number of fragmented tasks 21230
* Number of threads for PT2 72
* Memory (Gb) 0.8928200542926789
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -279.5779512281 0.523E-03 1.2818217259 0.0495654108 15.6008
4 -279.5761536135 0.155E-02 1.2697406289 0.0492225107 21.0585
5 -279.5762119740 0.118E-02 1.2707927075 0.0492058460 23.7531
7 -279.5758003015 0.120E-02 1.2657810929 0.0491903560 26.0634
9 -279.5759930385 0.942E-03 1.2647270500 0.0493019883 31.2082
12 -279.5759181996 0.738E-03 1.2635728206 0.0493106789 34.6770
14 -279.5761869370 0.663E-03 1.2630722982 0.0494396167 37.5674
17 -279.5761055488 0.536E-03 1.2604417058 0.0494989254 40.5488
18 -279.5758722897 0.558E-03 1.2599156049 0.0494329268 42.4004
19 -279.5757983754 0.532E-03 1.2596120824 0.0494206819 47.4113
22 -279.5758619980 0.522E-03 1.2612985025 0.0493930837 52.9474
24 -279.5759097137 0.501E-03 1.2616388926 0.0494032312 57.0540
27 -279.5757721739 0.455E-03 1.2603921455 0.0493946960 60.3634
29 -279.5756090473 0.438E-03 1.2587958859 0.0493880087 61.8522
30 -279.5754841473 0.449E-03 1.2577233565 0.0493753815 63.4363
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.044022 GB ] [ VIRT MEM : 9.226078 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 171.931585 s ] [ CPU TIME: 11807.312667 s ] <<<<< ..
* Number of generators 81920
.. >>>>> [ RES MEM : 3.044022 GB ] [ VIRT MEM : 9.226078 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 171.932159 s ] [ CPU TIME: 11807.353902 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 0.7330322443536559
Summary at N_det = 81920
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -279.33818316
# PT2 -0.23727992 0.00043474
# rPT2 -0.22611639 0.00041429
#
# E+PT2 -279.57546307 0.00043474
# E+rPT2 -279.56429955 0.00041429
# ============ =============================
N_det = 81920
N_states = 1
* State 1
< S^2 > = 2.275160687694243E-002
E = -279.338183158100
Variance = 1.25775138538826
PT norm = 0.222195168512113
PT2 = -0.237279915514605
rPT2 = -0.226116392536728
E+PT2 = -279.575463073614 +/- 4.347437330527952E-004
E+rPT2 = -279.564299550636 +/- 4.142899511012253E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.107726554265
Ven = -1076.17401328930
Vee = 305.837966618865
Vecp = 0.000000000000000E+000
T = 278.890136958069
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2901 -279.61612425
-0.3581 -279.61603490
-0.4236 -279.61614261
-0.4829 -279.61686240
-0.5338 -279.61765390
-0.5734 -279.61908077
-0.6054 -279.62064135
=========== ===================
* Number of unique beta determinants 21623
* Number of unique alpha determinants 21616
.. >>>>> [ RES MEM : 3.038418 GB ] [ VIRT MEM : 9.216400 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 173.898964 s ] [ CPU TIME: 11948.211687 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) 0.2812874317169189
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -279.3381851211 0.022751 0.148E-01
2 -279.3995749897 0.010991 0.558E-03
3 -279.4000890863 0.010560 0.403E-04
4 -279.4001544418 0.010489 0.124E-05
5 -279.4001568277 0.010474 0.938E-07
6 -279.4001570047 0.010468 0.447E-08
7 -279.4001570142 0.010467 0.199E-09
8 -279.4001570147 0.010467 0.688E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.177574 GB ] [ VIRT MEM : 9.420513 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 189.061479 s ] [ CPU TIME: 13025.961349 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.111740 GB ] [ VIRT MEM : 9.309666 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 189.070185 s ] [ CPU TIME: 13026.587495 s ] <<<<< ..
* Energy of state 1 -279.4001570146826
* S^2 of state 1 0.1046694360502403E-01
* Saved determinants 163840
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.043457 GB ] [ VIRT MEM : 9.235931 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 191.229699 s ] [ CPU TIME: 13089.566651 s ] <<<<< ..
* Number of generators 163840
.. >>>>> [ RES MEM : 3.043457 GB ] [ VIRT MEM : 9.235931 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 191.230494 s ] [ CPU TIME: 13089.623277 s ] <<<<< ..
* Number of selectors 163840
* Number of comb teeth 100
* pt2_n_tasks_max 17
* PT2 Energy denominator -279.4001570146826
.. >>>>> [ RES MEM : 3.055691 GB ] [ VIRT MEM : 9.250473 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 191.285836 s ] [ CPU TIME: 13093.598155 s ] <<<<< ..
* Number of generators 163840
.. >>>>> [ RES MEM : 3.055691 GB ] [ VIRT MEM : 9.250473 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 191.286649 s ] [ CPU TIME: 13093.656852 s ] <<<<< ..
* Number of selectors 163840
* Number of comb teeth 100
* pt2_n_tasks_max 17
* Number of tasks 276140
* Number of fragmented tasks 30760
* Number of threads for PT2 72
* Memory (Gb) 1.780342656373978
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -279.5800367833 0.138E-02 1.0262637341 0.0346102247 34.8489
5 -279.5810243168 0.927E-03 1.0324263574 0.0348218204 38.3113
7 -279.5812179952 0.943E-03 1.0381960822 0.0346918019 48.9150
9 -279.5800380516 0.104E-02 1.0310813769 0.0344605920 51.7429
11 -279.5800874663 0.889E-03 1.0331834421 0.0344048686 52.8379
12 -279.5803896676 0.867E-03 1.0354314175 0.0344593055 57.9829
13 -279.5806859497 0.852E-03 1.0388238637 0.0344818748 60.1503
14 -279.5807939393 0.795E-03 1.0389957584 0.0345102051 70.0106
15 -279.5809649188 0.759E-03 1.0392081801 0.0345626457 72.7999
19 -279.5807077928 0.617E-03 1.0368841943 0.0345076625 77.1445
20 -279.5811088785 0.712E-03 1.0395180420 0.0345755279 84.5009
22 -279.5812965599 0.668E-03 1.0392209110 0.0346481350 87.5469
24 -279.5813743319 0.640E-03 1.0405373153 0.0346315708 91.3490
25 -279.5814928726 0.605E-03 1.0406178556 0.0346758559 100.8702
28 -279.5814496813 0.551E-03 1.0399109050 0.0346913615 108.9119
30 -279.5814966441 0.515E-03 1.0401811882 0.0347140149 117.9460
32 -279.5815971716 0.489E-03 1.0414207210 0.0347082724 120.1714
33 -279.5816217578 0.474E-03 1.0416619265 0.0347136097 122.5733
34 -279.5816314771 0.463E-03 1.0415495408 0.0347192515 125.7248
36 -279.5816996362 0.440E-03 1.0423376297 0.0347190169 127.1410
37 -279.5816443778 0.431E-03 1.0416244263 0.0347183434 130.4295
38 -279.5816201448 0.420E-03 1.0412649018 0.0347210671 132.0729
39 -279.5817264915 0.423E-03 1.0423852876 0.0347308362 135.6130
40 -279.5817394600 0.412E-03 1.0426810782 0.0347278267 137.5489
41 -279.5817571259 0.395E-03 1.0430918380 0.0347117902 140.5219
42 -279.5816692084 0.396E-03 1.0423062233 0.0347037638 144.6609
43 -279.5815945318 0.394E-03 1.0416262623 0.0346952952 148.7731
45 -279.5816364471 0.381E-03 1.0419423910 0.0347013558 152.2230
47 -279.5816766816 0.360E-03 1.0424713073 0.0346980112 154.4070
48 -279.5817416346 0.358E-03 1.0427517714 0.0347140488 156.4099
49 -279.5816475688 0.363E-03 1.0421762052 0.0346967760 163.1220
50 -279.5816085189 0.358E-03 1.0417446477 0.0346942365 170.3300
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.743431 GB ] [ VIRT MEM : 9.719017 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 362.489670 s ] [ CPU TIME: 25305.336971 s ] <<<<< ..
* Number of generators 163840
.. >>>>> [ RES MEM : 3.743431 GB ] [ VIRT MEM : 9.719017 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 362.490439 s ] [ CPU TIME: 25305.391894 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 0.7957558093303249
Summary at N_det = 163840
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -279.40015701
# PT2 -0.18133721 0.00033880
# rPT2 -0.17526183 0.00032745
#
# E+PT2 -279.58149423 0.00033880
# E+rPT2 -279.57541884 0.00032745
# ============ =============================
N_det = 163840
N_states = 1
* State 1
< S^2 > = 1.046694360502403E-002
E = -279.400157014683
Variance = 1.04133048956686
PT norm = 0.186184368277904
PT2 = -0.181337212761538
rPT2 = -0.175261828261190
E+PT2 = -279.581494227444 +/- 3.387997561030632E-004
E+rPT2 = -279.575418842944 +/- 3.274488659266664E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.107726554265
Ven = -1076.22310048763
Vee = 305.781952906153
Vecp = 0.000000000000000E+000
T = 278.933264012533
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2261 -279.61373964
-0.2901 -279.61491482
-0.3581 -279.61528823
-0.4236 -279.61554688
-0.4829 -279.61613183
-0.5338 -279.61677542
-0.5734 -279.61786423
=========== ===================
* Number of unique beta determinants 46669
* Number of unique alpha determinants 46842
.. >>>>> [ RES MEM : 3.805313 GB ] [ VIRT MEM : 9.776409 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 369.853500 s ] [ CPU TIME: 25833.785991 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) 0.5730734281241894
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -279.4001572542 0.010467 0.752E-02
2 -279.4327534731 0.002483 0.243E-03
3 -279.4331128509 0.002356 0.255E-04
4 -279.4331559156 0.002393 0.362E-05
5 -279.4331617418 0.002417 0.536E-06
6 -279.4331625412 0.002421 0.276E-07
7 -279.4331625952 0.002421 0.137E-08
8 -279.4331625981 0.002421 0.608E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.062752 GB ] [ VIRT MEM : 10.163502 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 426.699311 s ] [ CPU TIME: 29881.113697 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.784489 GB ] [ VIRT MEM : 9.795815 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 426.733469 s ] [ CPU TIME: 29883.566226 s ] <<<<< ..
* Energy of state 1 -279.4331625981204
* S^2 of state 1 0.2421055256097876E-02
* Saved determinants 327680
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.722172 GB ] [ VIRT MEM : 9.730522 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 430.880200 s ] [ CPU TIME: 29975.534645 s ] <<<<< ..
* Number of generators 327680
.. >>>>> [ RES MEM : 3.722172 GB ] [ VIRT MEM : 9.730522 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 430.881362 s ] [ CPU TIME: 29975.618433 s ] <<<<< ..
* Number of selectors 327680
* Number of comb teeth 100
* pt2_n_tasks_max 33
* PT2 Energy denominator -279.4331625981204
.. >>>>> [ RES MEM : 3.761192 GB ] [ VIRT MEM : 9.770569 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 430.995606 s ] [ CPU TIME: 29983.822634 s ] <<<<< ..
* Number of generators 327680
.. >>>>> [ RES MEM : 3.761192 GB ] [ VIRT MEM : 9.770569 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 430.996711 s ] [ CPU TIME: 29983.902377 s ] <<<<< ..
* Number of selectors 327680
* Number of comb teeth 100
* pt2_n_tasks_max 33
* Number of tasks 525088
* Number of fragmented tasks 37557
* Number of threads for PT2 72
* Memory (Gb) 3.555387860536575
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -279.5863677817 0.268E-02 0.9260259334 0.0276010070 75.5787
5 -279.5881426181 0.194E-02 0.9424687933 0.0277254051 80.5263
6 -279.5892124737 0.193E-02 0.9458550258 0.0280295844 83.3792
7 -279.5888720932 0.165E-02 0.9421378664 0.0280004324 92.6965
8 -279.5879322939 0.138E-02 0.9370094885 0.0278346468 102.3383
10 -279.5881394938 0.109E-02 0.9402668363 0.0278076501 106.7218
11 -279.5876665487 0.110E-02 0.9374709257 0.0277287371 113.3728
12 -279.5873968455 0.104E-02 0.9344740093 0.0277300574 116.9008
13 -279.5874518303 0.953E-03 0.9351991096 0.0277152492 125.5542
15 -279.5876889591 0.836E-03 0.9382564422 0.0277220974 142.2252
18 -279.5873564113 0.741E-03 0.9376613754 0.0276108677 154.6250
20 -279.5872235243 0.670E-03 0.9369321407 0.0275865902 163.9762
22 -279.5870067407 0.627E-03 0.9342738126 0.0275792144 179.2912
23 -279.5870424000 0.600E-03 0.9346156194 0.0275871330 181.3471
24 -279.5872805468 0.596E-03 0.9360728582 0.0276185620 186.1703
25 -279.5873214223 0.573E-03 0.9367289580 0.0276179504 191.3212
28 -279.5872860841 0.524E-03 0.9360136518 0.0276226598 204.8762
29 -279.5873381562 0.509E-03 0.9365911672 0.0276327676 209.6114
30 -279.5873329127 0.491E-03 0.9365228866 0.0276296548 219.9592
32 -279.5873217660 0.476E-03 0.9366034856 0.0276311468 235.6000
34 -279.5872071074 0.499E-03 0.9363769136 0.0276080351 244.4263
35 -279.5870825892 0.501E-03 0.9356579205 0.0275869136 249.7623
36 -279.5872246576 0.507E-03 0.9368204949 0.0276006678 256.2322
39 -279.5871551556 0.472E-03 0.9353554985 0.0276192380 259.9462
41 -279.5871651339 0.487E-03 0.9356366760 0.0276116223 267.2903
42 -279.5871636437 0.476E-03 0.9357940628 0.0276092244 280.3482
44 -279.5871759887 0.484E-03 0.9356581850 0.0276166996 283.1211
45 -279.5870653862 0.486E-03 0.9348492875 0.0275991545 286.4797
47 -279.5870944908 0.453E-03 0.9349872705 0.0276030088 300.4984
49 -279.5870533039 0.436E-03 0.9347186094 0.0275948081 301.7512
50 -279.5870267111 0.428E-03 0.9345680711 0.0275896333 309.3012
51 -279.5870564776 0.420E-03 0.9344500370 0.0276022406 320.5416
53 -279.5870339181 0.405E-03 0.9342592813 0.0275969186 323.3262
54 -279.5870569276 0.398E-03 0.9346156947 0.0275965327 327.1732
55 -279.5870049439 0.394E-03 0.9343534244 0.0275878477 334.7683
56 -279.5870208460 0.387E-03 0.9343126989 0.0275928079 339.1782
58 -279.5870128887 0.382E-03 0.9342032641 0.0275931157 342.4566
60 -279.5870071204 0.370E-03 0.9342789526 0.0275891420 353.5122
63 -279.5871267216 0.372E-03 0.9347853813 0.0276175602 364.9923
65 -279.5870464183 0.376E-03 0.9345419912 0.0275967518 368.4123
69 -279.5870797067 0.358E-03 0.9343066778 0.0276164524 375.0965
71 -279.5869910831 0.354E-03 0.9337616250 0.0276010328 387.7284
73 -279.5868985641 0.351E-03 0.9331914542 0.0275864370 392.9153
75 -279.5868579226 0.345E-03 0.9327125360 0.0275825451 401.1654
76 -279.5868440970 0.329E-03 0.9327111221 0.0275769058 404.2942
78 -279.5869158375 0.324E-03 0.9330570059 0.0275914552 412.1340
79 -279.5869134505 0.320E-03 0.9329293760 0.0275936202 415.4595
81 -279.5868850410 0.315E-03 0.9328926193 0.0275862805 424.2553
82 -279.5868327998 0.315E-03 0.9325224175 0.0275788162 427.0583
84 -279.5868807809 0.310E-03 0.9325927130 0.0275927519 431.9494
86 -279.5869328519 0.305E-03 0.9328858914 0.0276027247 440.0075
87 -279.5869588783 0.302E-03 0.9329666255 0.0276085429 449.9922
90 -279.5868900977 0.279E-03 0.9327032258 0.0275920095 451.4432
92 -279.5868691726 0.273E-03 0.9325832949 0.0275864542 461.4652
95 -279.5868470783 0.267E-03 0.9323868428 0.0275846007 469.8783
96 -279.5868433584 0.264E-03 0.9323217500 0.0275859244 472.9866
98 -279.5869433281 0.271E-03 0.9329521572 0.0276038706 477.0914
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.067833 GB ] [ VIRT MEM : 9.701794 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 909.587335 s ] [ CPU TIME: 64217.016837 s ] <<<<< ..
* Number of generators 327680
.. >>>>> [ RES MEM : 4.067833 GB ] [ VIRT MEM : 9.701794 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 909.588498 s ] [ CPU TIME: 64217.100438 s ] <<<<< ..
* Number of selectors 327680
* 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 0.8271233060682475
Summary at N_det = 327680
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -279.43316260
# PT2 -0.15374800 0.00027008
# rPT2 -0.14961809 0.00026282
#
# E+PT2 -279.58691060 0.00027008
# E+rPT2 -279.58278069 0.00026282
# ============ =============================
N_det = 327680
N_states = 1
* State 1
< S^2 > = 2.421055256097876E-003
E = -279.433162598120
Variance = 0.932556239306387
PT norm = 0.166141575864084
PT2 = -0.153747999040407
rPT2 = -0.149618087495549
E+PT2 = -279.586910597161 +/- 2.700776291739702E-004
E+rPT2 = -279.582780685616 +/- 2.628229219537464E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.107726554265
Ven = -1076.24747822715
Vee = 305.747814786115
Vecp = 0.000000000000000E+000
T = 278.958774288653
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1753 -279.62573327
-0.2261 -279.61794400
-0.2901 -279.61693351
-0.3581 -279.61659077
-0.4236 -279.61649550
-0.4829 -279.61677782
-0.5338 -279.61718510
=========== ===================
* Number of unique beta determinants 91179
* Number of unique alpha determinants 92121
.. >>>>> [ RES MEM : 4.212532 GB ] [ VIRT MEM : 9.840546 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 928.011712 s ] [ CPU TIME: 65538.927018 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) 1.141404934227467
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -279.4331626149 0.002421 0.188E-02
2 -279.4411237068 0.001880 0.411E-03
3 -279.4416181851 0.002049 0.747E-04
4 -279.4418373322 0.002276 0.268E-04
5 -279.4418816966 0.002317 0.108E-05
6 -279.4418846568 0.002286 0.172E-06
7 -279.4418850379 0.002272 0.228E-07
8 -279.4418850942 0.002267 0.302E-08
9 -279.4418851013 0.002267 0.249E-09
10 -279.4418851019 0.002268 0.193E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.804607 GB ] [ VIRT MEM : 10.546085 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1104.271112 s ] [ CPU TIME: 78020.326325 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.189415 GB ] [ VIRT MEM : 9.812187 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1104.378020 s ] [ CPU TIME: 78027.396361 s ] <<<<< ..
* Energy of state 1 -279.4418851018841
* S^2 of state 1 0.2267799619572368E-02
* Saved determinants 655360
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.185242 GB ] [ VIRT MEM : 9.805328 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1112.932856 s ] [ CPU TIME: 78167.917760 s ] <<<<< ..
* Number of generators 655356
.. >>>>> [ RES MEM : 4.185242 GB ] [ VIRT MEM : 9.805328 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1112.934715 s ] [ CPU TIME: 78168.051679 s ] <<<<< ..
* Number of selectors 655356
* Number of comb teeth 100
* pt2_n_tasks_max 66
* PT2 Energy denominator -279.4418851018841
.. >>>>> [ RES MEM : 4.262424 GB ] [ VIRT MEM : 9.883949 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1113.222986 s ] [ CPU TIME: 78188.755395 s ] <<<<< ..
* Number of generators 655356
.. >>>>> [ RES MEM : 4.262424 GB ] [ VIRT MEM : 9.883949 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1113.224834 s ] [ CPU TIME: 78188.888470 s ] <<<<< ..
* Number of selectors 655356
* Number of comb teeth 100
* pt2_n_tasks_max 66
* Number of tasks 1034956
* Number of fragmented tasks 39944
* Number of threads for PT2 72
* Memory (Gb) 7.105514936596155
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -279.5874479439 0.224E-02 0.8991309052 0.0254548213 117.4467
4 -279.5891914612 0.240E-02 0.9072935905 0.0259164476 135.5865
5 -279.5886516407 0.190E-02 0.9025966785 0.0258305166 159.4176
6 -279.5881893314 0.161E-02 0.8991598530 0.0257538648 161.6835
7 -279.5881828200 0.139E-02 0.8990976323 0.0257909686 175.7885
9 -279.5885504111 0.109E-02 0.9024784157 0.0258195692 203.5836
11 -279.5885755965 0.881E-03 0.9005536031 0.0259021705 211.1986
13 -279.5884915406 0.739E-03 0.9003593834 0.0258727286 225.4625
14 -279.5883441582 0.657E-03 0.9003030456 0.0258205477 251.2955
15 -279.5882148449 0.625E-03 0.8988996062 0.0258131575 257.2053
18 -279.5885694660 0.556E-03 0.9023091349 0.0258398253 271.9146
19 -279.5885429787 0.526E-03 0.9030273258 0.0258179213 277.9585
20 -279.5884194544 0.514E-03 0.9032894268 0.0257675824 306.5710
22 -279.5884884479 0.504E-03 0.9046663155 0.0257456991 317.9265
23 -279.5885420907 0.484E-03 0.9053106409 0.0257463495 323.2955
24 -279.5886154348 0.469E-03 0.9052714593 0.0257794372 330.6923
25 -279.5885161552 0.461E-03 0.9046609775 0.0257620673 351.8715
27 -279.5883815095 0.436E-03 0.9040417030 0.0257325091 358.3290
28 -279.5885789314 0.465E-03 0.9051950793 0.0257638119 363.5525
29 -279.5885740998 0.449E-03 0.9048603192 0.0257720991 384.2235
30 -279.5888246659 0.448E-03 0.9056499177 0.0258378108 389.2365
31 -279.5887451414 0.440E-03 0.9046475655 0.0258337296 390.7672
32 -279.5887232034 0.427E-03 0.9038378855 0.0258458455 422.2706
35 -279.5888479033 0.417E-03 0.9042957886 0.0258771949 444.9936
37 -279.5887415166 0.411E-03 0.9030653474 0.0258770819 460.4528
38 -279.5887057560 0.434E-03 0.9028157951 0.0258686640 472.2644
39 -279.5886321645 0.429E-03 0.9023340476 0.0258577091 474.8655
40 -279.5886693003 0.420E-03 0.9023529418 0.0258709327 484.8716
43 -279.5885417929 0.423E-03 0.9015232562 0.0258519773 502.3268
44 -279.5885695207 0.414E-03 0.9014921616 0.0258624407 522.0274
47 -279.5886942363 0.370E-03 0.9027439128 0.0258694553 539.7301
48 -279.5886490218 0.365E-03 0.9024680011 0.0258634154 547.3246
49 -279.5886186258 0.359E-03 0.9025248216 0.0258514897 559.0426
51 -279.5886239905 0.347E-03 0.9020293620 0.0258654454 574.5576
53 -279.5884808401 0.333E-03 0.9014122816 0.0258350894 579.7216
54 -279.5886132763 0.353E-03 0.9020471940 0.0258647686 605.6295
58 -279.5885730765 0.331E-03 0.9016002379 0.0258648325 610.9482
60 -279.5885777338 0.333E-03 0.9015812048 0.0258670298 613.8186
61 -279.5885389341 0.330E-03 0.9011776494 0.0258622964 629.5255
63 -279.5885389234 0.319E-03 0.9006543063 0.0258803376 640.7546
65 -279.5885091691 0.313E-03 0.9009131326 0.0258632344 659.3615
68 -279.5885802989 0.303E-03 0.9013546952 0.0258773475 664.8625
71 -279.5885201525 0.307E-03 0.9006802734 0.0258759712 691.2135
73 -279.5884904965 0.299E-03 0.9005074059 0.0258708852 700.5367
76 -279.5884151469 0.292E-03 0.9000443468 0.0258625870 710.4881
77 -279.5883876990 0.290E-03 0.8998277188 0.0258593931 725.5657
78 -279.5884199567 0.288E-03 0.9000676164 0.0258628736 727.1253
79 -279.5883665568 0.289E-03 0.8996635416 0.0258564228 743.8109
83 -279.5883543216 0.280E-03 0.9001511128 0.0258389012 748.0231
84 -279.5883669762 0.277E-03 0.9001748282 0.0258423011 772.7939
86 -279.5883808621 0.281E-03 0.9003891204 0.0258424503 781.2983
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.052418 GB ] [ VIRT MEM : 10.222061 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1897.527664 s ] [ CPU TIME: 134246.635887 s ] <<<<< ..
* Number of generators 655356
.. >>>>> [ RES MEM : 5.052418 GB ] [ VIRT MEM : 10.222061 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1897.529535 s ] [ CPU TIME: 134246.768883 s ] <<<<< ..
* Number of selectors 655356
* 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 0.8353584389149623
Summary at N_det = 655360
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -279.44188510
# PT2 -0.14649576 0.00028138
# rPT2 -0.14280532 0.00027429
#
# E+PT2 -279.58838086 0.00028138
# E+rPT2 -279.58469042 0.00027429
# ============ =============================
N_det = 655360
N_states = 1
* State 1
< S^2 > = 2.267799619572368E-003
E = -279.441885101884
Variance = 0.900389120411148
PT norm = 0.160755871807734
PT2 = -0.146495760264071
rPT2 = -0.142805320854366
E+PT2 = -279.588380862148 +/- 2.813824631910326E-004
E+rPT2 = -279.584690422739 +/- 2.742940332631743E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.107726554265
Ven = -1076.24655249677
Vee = 305.728470298047
Vecp = 0.000000000000000E+000
T = 278.968470542577
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1496 -279.62472124
-0.1753 -279.62555738
-0.2261 -279.61911398
-0.2901 -279.61780367
-0.3581 -279.61728293
-0.4236 -279.61707042
-0.4829 -279.61722365
=========== ===================
* Number of unique beta determinants 172063
* Number of unique alpha determinants 176251
.. >>>>> [ RES MEM : 4.646748 GB ] [ VIRT MEM : 9.945747 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1938.329154 s ] [ CPU TIME: 137152.368249 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) 2.259078636765480
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -279.4418851067 0.002268 0.722E-03
2 -279.4449901822 0.002774 0.118E-03
3 -279.4451267524 0.002941 0.224E-04
4 -279.4451815361 0.003193 0.699E-05
5 -279.4451945199 0.003290 0.460E-06
6 -279.4451956778 0.003287 0.128E-06
7 -279.4451959204 0.003281 0.140E-07
8 -279.4451959607 0.003278 0.307E-08
9 -279.4451959675 0.003277 0.387E-09
10 -279.4451959687 0.003276 0.656E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 5.542000 GB ] [ VIRT MEM : 11.071945 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2329.602174 s ] [ CPU TIME: 164626.292799 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.311550 GB ] [ VIRT MEM : 9.605625 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2329.738832 s ] [ CPU TIME: 164631.656806 s ] <<<<< ..
* Energy of state 1 -279.4451959686795
* S^2 of state 1 0.3276210815615312E-02
* Saved determinants 1310720
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.323296 GB ] [ VIRT MEM : 9.620308 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2361.813573 s ] [ CPU TIME: 164915.240035 s ] <<<<< ..
* Number of generators 1310712
.. >>>>> [ RES MEM : 4.323296 GB ] [ VIRT MEM : 9.620308 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2361.817061 s ] [ CPU TIME: 164915.490826 s ] <<<<< ..
* Number of selectors 1310712
* Number of comb teeth 100
* pt2_n_tasks_max 132
* PT2 Energy denominator -279.4451959686795
.. >>>>> [ RES MEM : 4.439808 GB ] [ VIRT MEM : 9.737988 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2362.529580 s ] [ CPU TIME: 164965.792222 s ] <<<<< ..
* Number of generators 1310712
.. >>>>> [ RES MEM : 4.439808 GB ] [ VIRT MEM : 9.737988 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2362.532888 s ] [ CPU TIME: 164966.030083 s ] <<<<< ..
* Number of selectors 1310712
* Number of comb teeth 100
* pt2_n_tasks_max 132
* Number of tasks 1929960
* Number of fragmented tasks 41016
* Number of threads for PT2 72
* Memory (Gb) 14.20576919704676
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -279.5907814091 0.256E-02 0.9080826047 0.0253634440 215.2868
4 -279.5908411906 0.170E-02 0.9074955571 0.0253603229 233.8129
5 -279.5899486545 0.160E-02 0.9031702582 0.0251981403 271.0718
6 -279.5904828354 0.141E-02 0.9047809531 0.0252992362 273.9068
7 -279.5901795080 0.128E-02 0.9018986655 0.0252769932 298.8584
8 -279.5902862628 0.111E-02 0.9023778219 0.0252835821 348.3748
10 -279.5904812118 0.875E-03 0.9024184856 0.0253640739 362.0388
11 -279.5906545252 0.809E-03 0.9032581213 0.0253986784 372.0188
12 -279.5905370024 0.746E-03 0.9017328968 0.0254054450 385.8498
13 -279.5906121727 0.690E-03 0.9042742179 0.0253670542 442.3520
14 -279.5906526171 0.653E-03 0.9051534341 0.0253638933 445.3029
15 -279.5906329495 0.608E-03 0.9049573710 0.0253616567 477.4258
17 -279.5906665659 0.550E-03 0.9056356645 0.0253571326 478.8898
18 -279.5905768578 0.526E-03 0.9050356979 0.0253484412 527.3038
19 -279.5903172704 0.562E-03 0.9031553101 0.0253120241 531.3908
20 -279.5901374624 0.563E-03 0.9016185984 0.0252911874 532.6089
21 -279.5898154062 0.612E-03 0.8997262170 0.0252242798 551.9372
22 -279.5900218672 0.620E-03 0.9010251787 0.0252598619 571.5471
23 -279.5898995381 0.605E-03 0.8999869459 0.0252429556 585.1872
24 -279.5897010081 0.612E-03 0.8982394140 0.0252266363 589.4068
25 -279.5896295998 0.591E-03 0.8972587772 0.0252272260 622.4838
27 -279.5899751026 0.629E-03 0.9007449696 0.0252555043 641.5238
28 -279.5898652501 0.616E-03 0.8992792212 0.0252569801 663.1155
29 -279.5897842980 0.600E-03 0.8982327799 0.0252533010 703.2036
31 -279.5896478738 0.561E-03 0.8982174780 0.0251946931 727.0338
32 -279.5898310982 0.573E-03 0.8994261894 0.0252258886 747.9069
33 -279.5899183701 0.562E-03 0.9003760425 0.0252322125 765.3658
34 -279.5896847240 0.594E-03 0.8988620705 0.0251895489 789.0288
35 -279.5896731891 0.577E-03 0.8986351611 0.0251905387 802.8908
36 -279.5896887567 0.561E-03 0.8988098124 0.0251879113 827.3448
39 -279.5898517748 0.535E-03 0.8991037420 0.0252393242 839.1434
40 -279.5898045693 0.524E-03 0.8987616042 0.0252331249 865.9788
41 -279.5898496037 0.513E-03 0.8995183081 0.0252250934 900.0039
42 -279.5899270545 0.506E-03 0.8994908764 0.0252545060 910.5241
43 -279.5898864875 0.496E-03 0.8987727612 0.0252580610 921.6298
44 -279.5899614263 0.490E-03 0.8992350655 0.0252707783 957.0188
47 -279.5897179841 0.453E-03 0.8979696761 0.0252194595 968.1138
49 -279.5897150527 0.446E-03 0.8981179574 0.0252143891 983.3008
50 -279.5898834622 0.468E-03 0.8995743491 0.0252333856 1035.1508
52 -279.5901344719 0.489E-03 0.9010598934 0.0252769151 1039.1597
53 -279.5901546690 0.475E-03 0.9007424238 0.0252966232 1049.5368
54 -279.5902876394 0.485E-03 0.9013648106 0.0253235197 1054.9580
56 -279.5902076900 0.471E-03 0.9006967751 0.0253155037 1059.9599
58 -279.5900616646 0.467E-03 0.8994963212 0.0253006385 1110.3268
61 -279.5900225332 0.449E-03 0.8995855163 0.0252841027 1138.5978
63 -279.5901315147 0.439E-03 0.9003639955 0.0252971622 1152.7098
65 -279.5901052860 0.429E-03 0.8999648985 0.0252979327 1161.1648
67 -279.5900902395 0.421E-03 0.8997482370 0.0252981696 1164.4713
69 -279.5900948639 0.409E-03 0.8997522395 0.0253006210 1179.1438
70 -279.5900484544 0.406E-03 0.8991631325 0.0252989132 1201.3449
71 -279.5900180787 0.401E-03 0.8990213204 0.0252926061 1233.3118
72 -279.5899966396 0.396E-03 0.8990370905 0.0252875138 1236.6721
73 -279.5900599628 0.396E-03 0.8992019171 0.0253039764 1239.8468
74 -279.5900112659 0.373E-03 0.8986143685 0.0253053327 1255.9178
75 -279.5900126431 0.368E-03 0.8986099282 0.0253045984 1289.8908
78 -279.5901435777 0.364E-03 0.8998867406 0.0253150751 1298.3588
79 -279.5901590765 0.360E-03 0.9000268600 0.0253165469 1323.4728
80 -279.5901601154 0.356E-03 0.9000239573 0.0253168028 1336.1918
81 -279.5901829892 0.352E-03 0.9000348312 0.0253231503 1340.2578
84 -279.5901054345 0.343E-03 0.8991885675 0.0253181916 1353.3108
85 -279.5901201270 0.339E-03 0.8993990939 0.0253190604 1380.0568
86 -279.5900653981 0.340E-03 0.8987796327 0.0253169120 1391.4078
87 -279.5900692386 0.336E-03 0.8988648000 0.0253180369 1416.8571
91 -279.5899998927 0.317E-03 0.8983300517 0.0253076664 1419.3688
92 -279.5900892534 0.326E-03 0.8988095356 0.0253245906 1478.6890
96 -279.5899909347 0.320E-03 0.8979689079 0.0253157585 1483.1058
98 -279.5899650034 0.315E-03 0.8977650140 0.0253119501 1517.7488
100 -279.5900295610 0.314E-03 0.8982775437 0.0253205376 1549.7908
104 -279.5899304408 0.313E-03 0.8978192558 0.0253028101 1552.9099
105 -279.5899356045 0.310E-03 0.8977458351 0.0253057430 1574.6659
108 -279.5899501094 0.305E-03 0.8975268312 0.0253145739 1603.3919
113 -279.5899133057 0.297E-03 0.8973080673 0.0253073216 1665.7665
114 -279.5899237727 0.294E-03 0.8973223053 0.0253102982 1679.8388
118 -279.5900227340 0.291E-03 0.8982253445 0.0253160424 1689.5449
120 -279.5900137632 0.287E-03 0.8982058778 0.0253150790 1692.6759
121 -279.5900003247 0.285E-03 0.8981777110 0.0253119682 1723.3688
123 -279.5899622701 0.281E-03 0.8977717092 0.0253087815 1725.0955
124 -279.5899169578 0.283E-03 0.8974127976 0.0253030309 1756.8754
126 -279.5899239994 0.279E-03 0.8975132342 0.0253034409 1772.5992
128 -279.5899930761 0.286E-03 0.8981838067 0.0253098530 1780.0619
131 -279.5900432578 0.285E-03 0.8983633293 0.0253208127 1814.8595
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.505871 GB ] [ VIRT MEM : 10.604328 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4183.460868 s ] [ CPU TIME: 294987.005559 s ] <<<<< ..
* Number of generators 1310712
.. >>>>> [ RES MEM : 5.505871 GB ] [ VIRT MEM : 10.604328 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4183.464192 s ] [ CPU TIME: 294987.244670 s ] <<<<< ..
* Number of selectors 1310712
* 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 0.8373989842148443
Summary at N_det = 1310720
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -279.44519597
# PT2 -0.14491532 0.00027905
# rPT2 -0.14133462 0.00027216
#
# E+PT2 -279.59011129 0.00027905
# E+rPT2 -279.58653059 0.00027216
# ============ =============================
N_det = 1310720
N_states = 1
* State 1
< S^2 > = 3.276210815615312E-003
E = -279.445195968679
Variance = 0.898669613375416
PT norm = 0.159169257231374
PT2 = -0.144915316422793
rPT2 = -0.141334624563736
E+PT2 = -279.590111285102 +/- 2.790510610833282E-004
E+rPT2 = -279.586530593243 +/- 2.721560282645250E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.107726554265
Ven = -1076.24690352489
Vee = 305.719189612342
Vecp = 0.000000000000000E+000
T = 278.974791389601
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1428 -279.76337187
-0.1496 -279.64238091
-0.1753 -279.62903818
-0.2261 -279.62108770
-0.2901 -279.61916722
-0.3581 -279.61836232
-0.4236 -279.61798512
=========== ===================
* Number of unique beta determinants 350317
* Number of unique alpha determinants 353118
.. >>>>> [ RES MEM : 5.555584 GB ] [ VIRT MEM : 10.947002 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4274.684725 s ] [ CPU TIME: 301432.978038 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) 4.519852455705404
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -279.4451959689 0.003276 0.283E-03
2 -279.4464897017 0.003600 0.121E-04
3 -279.4465047364 0.003583 0.211E-05
4 -279.4465082495 0.003597 0.372E-06
5 -279.4465090873 0.003615 0.449E-07
6 -279.4465091889 0.003612 0.109E-07
7 -279.4465092108 0.003612 0.174E-08
8 -279.4465092157 0.003612 0.314E-09
9 -279.4465092164 0.003612 0.331E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 7.788891 GB ] [ VIRT MEM : 13.760967 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5064.801369 s ] [ CPU TIME: 356873.195541 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.445210 GB ] [ VIRT MEM : 10.829803 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5065.082594 s ] [ CPU TIME: 356880.032408 s ] <<<<< ..
* Energy of state 1 -279.4465092163595
* S^2 of state 1 0.3611673238466779E-02
* Saved determinants 2621440
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.293255 GB ] [ VIRT MEM : 10.290844 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5097.696168 s ] [ CPU TIME: 357348.881373 s ] <<<<< ..
* Number of generators 2621413
.. >>>>> [ RES MEM : 5.293255 GB ] [ VIRT MEM : 10.290844 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5097.702505 s ] [ CPU TIME: 357349.336157 s ] <<<<< ..
* Number of selectors 2621413
* Number of comb teeth 100
* pt2_n_tasks_max 263
* PT2 Energy denominator -279.4465092163595
.. >>>>> [ RES MEM : 5.571014 GB ] [ VIRT MEM : 10.569145 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5099.355351 s ] [ CPU TIME: 357452.392767 s ] <<<<< ..
* Number of generators 2621413
.. >>>>> [ RES MEM : 5.571014 GB ] [ VIRT MEM : 10.569145 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5099.361580 s ] [ CPU TIME: 357452.840370 s ] <<<<< ..
* Number of selectors 2621413
* Number of comb teeth 100
* pt2_n_tasks_max 263
* Number of tasks 3664921
* Number of fragmented tasks 41261
* Number of threads for PT2 72
* Memory (Gb) 28.40624064397067
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -279.5902553406 0.166E-02 0.8864538748 0.0252507966 366.0866
4 -279.5909396982 0.132E-02 0.8919910416 0.0253465791 391.8526
5 -279.5908552329 0.100E-02 0.8935809541 0.0252802047 474.5075
6 -279.5913333842 0.953E-03 0.8986054968 0.0253009844 507.6232
7 -279.5917596291 0.849E-03 0.9029375785 0.0253301187 550.4731
8 -279.5911896084 0.940E-03 0.8989649770 0.0252592891 611.3567
9 -279.5912392525 0.827E-03 0.9001748740 0.0252563111 685.2445
12 -279.5912663130 0.994E-03 0.9041030326 0.0251410600 747.8845
13 -279.5909331518 0.974E-03 0.9009838903 0.0251144923 792.5405
14 -279.5906440209 0.947E-03 0.8996260207 0.0250587389 821.4005
15 -279.5908305468 0.901E-03 0.9007029872 0.0250900481 878.7906
17 -279.5904691715 0.838E-03 0.8976495137 0.0250497217 905.7368
18 -279.5903543929 0.798E-03 0.8953887771 0.0250623312 947.0162
19 -279.5904980441 0.768E-03 0.8968707954 0.0250658945 998.5195
20 -279.5900153841 0.875E-03 0.8922276555 0.0250315634 1023.6856
21 -279.5899062356 0.839E-03 0.8906769266 0.0250293206 1057.5542
22 -279.5897821676 0.809E-03 0.8901976235 0.0250027626 1121.0987
23 -279.5896557262 0.783E-03 0.8893869614 0.0249787943 1141.7814
24 -279.5896319223 0.750E-03 0.8886235886 0.0249904280 1169.0012
25 -279.5898944419 0.767E-03 0.8907681587 0.0250179247 1176.7736
26 -279.5898937761 0.736E-03 0.8909206752 0.0250152015 1226.1145
27 -279.5899196010 0.709E-03 0.8913026582 0.0250159735 1270.0915
28 -279.5901471992 0.720E-03 0.8941795796 0.0250250515 1291.5585
29 -279.5901747050 0.724E-03 0.8936901875 0.0250443445 1324.7076
30 -279.5902589532 0.705E-03 0.8940614189 0.0250640289 1378.4398
31 -279.5902957358 0.682E-03 0.8943215648 0.0250727778 1428.8395
33 -279.5905096217 0.664E-03 0.8952432032 0.0251153592 1517.8064
34 -279.5904697822 0.645E-03 0.8948765707 0.0251090260 1529.6204
35 -279.5905145255 0.628E-03 0.8958245373 0.0250966750 1576.5885
36 -279.5906886503 0.621E-03 0.8970831064 0.0251194187 1598.8575
38 -279.5905964435 0.592E-03 0.8964950875 0.0251023402 1623.4305
39 -279.5907101559 0.588E-03 0.8970491077 0.0251274617 1682.9601
41 -279.5907204606 0.559E-03 0.8972184038 0.0251219595 1735.4856
42 -279.5906704055 0.548E-03 0.8966189441 0.0251201716 1792.8725
43 -279.5906695761 0.535E-03 0.8968193644 0.0251149495 1815.0855
44 -279.5906520038 0.516E-03 0.8968761728 0.0251069231 1834.0026
45 -279.5906582109 0.504E-03 0.8967520285 0.0251120131 1846.4036
47 -279.5906282462 0.486E-03 0.8964790876 0.0251127494 1895.0988
48 -279.5906923135 0.480E-03 0.8971292509 0.0251172234 1955.2349
50 -279.5906242969 0.463E-03 0.8971302353 0.0250930380 1965.0770
51 -279.5907579042 0.473E-03 0.8978230602 0.0251173197 1999.5905
52 -279.5906226222 0.468E-03 0.8966736512 0.0251020809 2061.3075
53 -279.5905922135 0.460E-03 0.8963761053 0.0251001194 2078.1239
54 -279.5907066374 0.466E-03 0.8970467081 0.0251204256 2084.1844
55 -279.5907182762 0.458E-03 0.8967764957 0.0251304403 2130.2587
58 -279.5906750625 0.461E-03 0.8962600354 0.0251297554 2182.3955
61 -279.5906266699 0.436E-03 0.8962270923 0.0251132204 2187.7345
62 -279.5906400042 0.429E-03 0.8962388407 0.0251176564 2242.9275
63 -279.5906737980 0.424E-03 0.8963381478 0.0251273036 2297.7899
65 -279.5905788257 0.419E-03 0.8956320835 0.0251153597 2299.5436
67 -279.5905921498 0.408E-03 0.8956757052 0.0251163482 2312.5145
68 -279.5905828191 0.402E-03 0.8956706206 0.0251129320 2327.1745
69 -279.5905723192 0.396E-03 0.8956098998 0.0251095650 2384.4825
70 -279.5906035175 0.391E-03 0.8958943211 0.0251137536 2413.1643
71 -279.5905164222 0.396E-03 0.8951548684 0.0251026359 2439.6416
75 -279.5904018956 0.385E-03 0.8942852276 0.0250926298 2484.0115
77 -279.5904074389 0.376E-03 0.8939981381 0.0251010655 2566.9175
78 -279.5903911762 0.372E-03 0.8938417211 0.0250996435 2608.1134
79 -279.5903345274 0.371E-03 0.8934238230 0.0250923529 2627.0039
80 -279.5903128986 0.367E-03 0.8932278368 0.0250913629 2630.1463
84 -279.5902277402 0.360E-03 0.8924293876 0.0250826335 2684.5395
85 -279.5902561173 0.356E-03 0.8926998385 0.0250841573 2692.4946
86 -279.5902520698 0.352E-03 0.8927457855 0.0250812575 2757.5108
88 -279.5901873892 0.354E-03 0.8920785506 0.0250810188 2760.6995
90 -279.5902573578 0.357E-03 0.8925248140 0.0250926259 2802.4201
91 -279.5902407734 0.353E-03 0.8925766554 0.0250861224 2835.6244
93 -279.5902553448 0.346E-03 0.8926524179 0.0250874775 2874.7177
95 -279.5902493675 0.339E-03 0.8925333337 0.0250886601 2877.2285
96 -279.5902758748 0.337E-03 0.8928404234 0.0250914097 2933.0874
97 -279.5903073599 0.335E-03 0.8930938350 0.0250954318 2963.0387
101 -279.5902466036 0.326E-03 0.8925367681 0.0250872387 2966.5935
103 -279.5902289910 0.331E-03 0.8924853341 0.0250810268 3050.9235
104 -279.5902397718 0.328E-03 0.8926158978 0.0250812922 3085.2660
107 -279.5902114234 0.321E-03 0.8920298021 0.0250853807 3098.6110
108 -279.5901761283 0.320E-03 0.8916166469 0.0250843728 3122.2786
111 -279.5901612112 0.312E-03 0.8916498219 0.0250817893 3124.2115
112 -279.5901461677 0.310E-03 0.8914540589 0.0250820417 3151.7020
113 -279.5901425645 0.307E-03 0.8914296507 0.0250819060 3234.0705
115 -279.5901333595 0.303E-03 0.8914067428 0.0250805392 3272.7836
117 -279.5901185919 0.298E-03 0.8910762924 0.0250832958 3281.1595
120 -279.5901596705 0.289E-03 0.8914289114 0.0250849824 3376.2000
124 -279.5900845560 0.285E-03 0.8910663907 0.0250695886 3446.8626
125 -279.5900943011 0.282E-03 0.8910477129 0.0250724256 3461.0634
126 -279.5901027163 0.280E-03 0.8910584907 0.0250744667 3486.5925
128 -279.5900558426 0.281E-03 0.8906843512 0.0250688854 3516.4612
132 -279.5901179755 0.278E-03 0.8909180986 0.0250830637 3576.4133
135 -279.5901476238 0.275E-03 0.8911200953 0.0250854412 3580.3212
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.588139 GB ] [ VIRT MEM : 12.150955 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8690.923964 s ] [ CPU TIME: 612084.342559 s ] <<<<< ..
* Number of generators 2621413
.. >>>>> [ RES MEM : 7.588139 GB ] [ VIRT MEM : 12.150955 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8690.930209 s ] [ CPU TIME: 612084.791419 s ] <<<<< ..
* Number of selectors 2621413
* 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 0.8388114261006351
Summary at N_det = 2621440
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -279.44650922
# PT2 -0.14363841 0.00027450
# rPT2 -0.14012335 0.00026778
#
# E+PT2 -279.59014762 0.00027450
# E+rPT2 -279.58663257 0.00026778
# ============ =============================
N_det = 2621440
N_states = 1
* State 1
< S^2 > = 3.611673238466779E-003
E = -279.446509216359
Variance = 0.891120095325872
PT norm = 0.158383841295008
PT2 = -0.143638407465106
rPT2 = -0.140123351375753
E+PT2 = -279.590147623825 +/- 2.745000932680898E-004
E+rPT2 = -279.586632567735 +/- 2.677826474164006E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.107726554265
Ven = -1076.24787660243
Vee = 305.716149267490
Vecp = 0.000000000000000E+000
T = 278.977491564315
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1413 -279.59842925
-0.1428 -279.69098876
-0.1496 -279.64406308
-0.1753 -279.63008999
-0.2261 -279.62194706
-0.2901 -279.61983513
-0.3581 -279.61892953
=========== ===================
* Number of unique beta determinants 653931
* Number of unique alpha determinants 669217
.. >>>>> [ RES MEM : 7.288197 GB ] [ VIRT MEM : 12.814701 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8928.837828 s ] [ CPU TIME: 628729.706509 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) 8.930220462381840
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -279.4465092170 0.003612 0.309E-03
2 -279.4479654490 0.004059 0.115E-04
3 -279.4479801001 0.004094 0.216E-05
4 -279.4479842459 0.004152 0.473E-06
5 -279.4479855987 0.004199 0.880E-07
6 -279.4479857888 0.004203 0.138E-07
7 -279.4479858179 0.004201 0.242E-08
8 -279.4479858245 0.004200 0.396E-09
9 -279.4479858254 0.004200 0.482E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 11.798035 GB ] [ VIRT MEM : 18.499657 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11014.865923 s ] [ CPU TIME: 774308.088746 s ] <<<<< ..
.. >>>>> [ RES MEM : 6.954472 GB ] [ VIRT MEM : 12.482063 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11015.350339 s ] [ CPU TIME: 774315.234888 s ] <<<<< ..
* Energy of state 1 -279.4479858253895
* S^2 of state 1 0.4199707323998547E-02
* Saved determinants 5242880
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 6.887737 GB ] [ VIRT MEM : 12.007427 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11083.693587 s ] [ CPU TIME: 775194.271239 s ] <<<<< ..
* Number of generators 5242764
.. >>>>> [ RES MEM : 6.887737 GB ] [ VIRT MEM : 12.007427 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11083.705710 s ] [ CPU TIME: 775195.142356 s ] <<<<< ..
* Number of selectors 5242764
* Number of comb teeth 100
* pt2_n_tasks_max 525
* PT2 Energy denominator -279.4479858253895
.. >>>>> [ RES MEM : 7.533367 GB ] [ VIRT MEM : 12.267441 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11087.449234 s ] [ CPU TIME: 775387.892543 s ] <<<<< ..
* Number of generators 5242764
.. >>>>> [ RES MEM : 7.533367 GB ] [ VIRT MEM : 12.267441 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11087.460769 s ] [ CPU TIME: 775387.903991 s ] <<<<< ..
* Number of selectors 5242764
* Number of comb teeth 100
* pt2_n_tasks_max 525
* Number of tasks 6977164
* Number of fragmented tasks 41584
* Number of threads for PT2 72
* Memory (Gb) 29.34312137320638
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -279.5903380167 0.102E-02 0.8859061553 0.0247349805 627.5137
4 -279.5905868216 0.733E-03 0.8869489945 0.0248185652 799.8572
5 -279.5912331524 0.886E-03 0.8895550617 0.0249608355 926.7800
6 -279.5915981435 0.810E-03 0.8944668566 0.0249611645 1051.7385
7 -279.5910827929 0.952E-03 0.8915494612 0.0248879180 1163.0713
8 -279.5905499195 0.988E-03 0.8841364845 0.0248991012 1330.5765
9 -279.5909892687 0.979E-03 0.8879788341 0.0249434005 1425.7551
10 -279.5911733019 0.893E-03 0.8909412563 0.0249371347 1459.7523
11 -279.5904771135 0.108E-02 0.8875145086 0.0247899977 1548.1433
12 -279.5906697714 0.974E-03 0.8884340168 0.0248307974 1671.4274
13 -279.5910261583 0.966E-03 0.8895682419 0.0249129896 1730.2852
14 -279.5909897659 0.893E-03 0.8899900880 0.0248822831 1865.2473
15 -279.5911896510 0.855E-03 0.8923916357 0.0248865983 1993.2033
17 -279.5917556879 0.952E-03 0.8977751102 0.0249320639 2039.9705
18 -279.5917335785 0.897E-03 0.8971654384 0.0249517188 2129.5878
19 -279.5918844011 0.861E-03 0.8977234891 0.0249825380 2257.8423
20 -279.5914728549 0.885E-03 0.8949401324 0.0249147659 2326.1661
21 -279.5913688832 0.848E-03 0.8938587778 0.0249137225 2354.3283
22 -279.5915858453 0.837E-03 0.8952696757 0.0249541226 2448.6183
23 -279.5915375241 0.801E-03 0.8948776381 0.0249504202 2507.5403
24 -279.5915181902 0.767E-03 0.8948644842 0.0249445501 2616.3393
25 -279.5912302713 0.791E-03 0.8922637288 0.0249136883 2671.4103
26 -279.5911505772 0.764E-03 0.8919071961 0.0248963570 2697.1223
27 -279.5909859867 0.753E-03 0.8898688926 0.0248970601 2843.7559
28 -279.5908714710 0.735E-03 0.8895619492 0.0248634470 2934.8078
29 -279.5910704996 0.722E-03 0.8899994935 0.0249241935 3066.6373
30 -279.5911093695 0.699E-03 0.8901971215 0.0249336161 3144.6723
31 -279.5910968140 0.676E-03 0.8899363621 0.0249345468 3213.3575
32 -279.5911138671 0.654E-03 0.8896298207 0.0249467998 3312.4913
33 -279.5910006780 0.644E-03 0.8892706489 0.0249130319 3363.1503
34 -279.5910380083 0.626E-03 0.8897124176 0.0249101574 3507.6123
35 -279.5909289575 0.590E-03 0.8888055672 0.0248964439 3581.0333
36 -279.5911116692 0.602E-03 0.8901712118 0.0249245327 3659.6473
37 -279.5910828244 0.586E-03 0.8901510982 0.0249147867 3744.3953
38 -279.5911257228 0.572E-03 0.8905530725 0.0249154980 3746.0564
39 -279.5912577207 0.573E-03 0.8911591312 0.0249422602 3842.5560
40 -279.5912091533 0.560E-03 0.8910072594 0.0249312233 3895.9874
41 -279.5911511562 0.549E-03 0.8904466222 0.0249274830 3974.0963
42 -279.5911151157 0.537E-03 0.8902211487 0.0249187684 4070.9723
43 -279.5910011172 0.537E-03 0.8894778818 0.0249026870 4163.7894
44 -279.5910215731 0.507E-03 0.8895628769 0.0249098131 4167.8004
45 -279.5909397018 0.502E-03 0.8887294443 0.0249028007 4267.7437
46 -279.5908557820 0.498E-03 0.8879903430 0.0248928922 4275.3512
47 -279.5907800960 0.494E-03 0.8875875380 0.0248794627 4452.8574
50 -279.5908936168 0.462E-03 0.8882465335 0.0249044322 4553.6657
51 -279.5908841409 0.453E-03 0.8881083842 0.0249046282 4629.0916
52 -279.5907844590 0.455E-03 0.8877322297 0.0248819086 4695.8314
54 -279.5906719870 0.447E-03 0.8869822444 0.0248625095 4783.0762
55 -279.5905741746 0.449E-03 0.8862093625 0.0248503737 4899.6868
58 -279.5906430137 0.440E-03 0.8867912609 0.0248588716 4960.9977
60 -279.5904561282 0.443E-03 0.8857250549 0.0248235249 5057.5087
61 -279.5903882523 0.441E-03 0.8852495906 0.0248113428 5070.0314
62 -279.5903965117 0.434E-03 0.8854318422 0.0248098372 5071.5981
63 -279.5904099948 0.427E-03 0.8855838533 0.0248119743 5188.3921
64 -279.5904030165 0.420E-03 0.8857099680 0.0248082711 5250.5363
67 -279.5903362655 0.408E-03 0.8852843071 0.0247983603 5318.7794
69 -279.5903601717 0.397E-03 0.8851460330 0.0248069730 5458.8682
71 -279.5901100375 0.375E-03 0.8837171308 0.0247592856 5561.8943
74 -279.5902071143 0.373E-03 0.8840525684 0.0247817843 5657.5983
76 -279.5902507450 0.364E-03 0.8841512712 0.0247942412 5715.9278
77 -279.5902516126 0.359E-03 0.8843193069 0.0247902043 5780.4784
78 -279.5902972859 0.358E-03 0.8845316026 0.0247990703 5864.4625
79 -279.5903423833 0.356E-03 0.8848187175 0.0248064645 5901.3154
80 -279.5904033864 0.357E-03 0.8850393489 0.0248220899 5961.2052
81 -279.5904288576 0.353E-03 0.8851425490 0.0248279297 5975.7003
82 -279.5904328915 0.349E-03 0.8852527754 0.0248255077 6018.4071
83 -279.5904038899 0.346E-03 0.8851406584 0.0248186708 6058.0274
84 -279.5903962049 0.342E-03 0.8850635919 0.0248182038 6117.7594
85 -279.5904373522 0.331E-03 0.8851317410 0.0248325614 6157.2906
86 -279.5904310604 0.327E-03 0.8850545309 0.0248321718 6223.7393
87 -279.5904763725 0.326E-03 0.8856213340 0.0248345510 6292.8973
88 -279.5905073591 0.324E-03 0.8857770333 0.0248405096 6325.9505
89 -279.5905412923 0.322E-03 0.8860284040 0.0248448397 6339.4933
91 -279.5904895157 0.317E-03 0.8856279094 0.0248369145 6504.6145
93 -279.5905068264 0.313E-03 0.8857809200 0.0248397289 6553.4415
95 -279.5904583635 0.309E-03 0.8854513196 0.0248323964 6567.3694
96 -279.5904306425 0.307E-03 0.8852184313 0.0248287072 6629.6414
97 -279.5904149214 0.304E-03 0.8852568621 0.0248240133 6735.0283
100 -279.5905295573 0.313E-03 0.8862643130 0.0248344427 6745.3856
101 -279.5904811733 0.314E-03 0.8858907912 0.0248269395 6774.4433
103 -279.5904632820 0.313E-03 0.8859028587 0.0248219897 6910.9263
104 -279.5904405507 0.311E-03 0.8858176568 0.0248166776 6931.4999
105 -279.5905476018 0.326E-03 0.8864513826 0.0248359114 6985.7289
106 -279.5905628685 0.323E-03 0.8865669158 0.0248378184 6991.6415
107 -279.5905377399 0.321E-03 0.8865887114 0.0248292763 7050.4733
109 -279.5905412394 0.315E-03 0.8866547654 0.0248293099 7081.5636
111 -279.5905014265 0.317E-03 0.8865726150 0.0248203907 7161.0318
113 -279.5906012015 0.311E-03 0.8872237161 0.0248341539 7218.4833
114 -279.5905923683 0.308E-03 0.8871458261 0.0248336833 7366.9813
118 -279.5904700724 0.309E-03 0.8858626380 0.0248252649 7381.0764
119 -279.5904855427 0.307E-03 0.8859340003 0.0248280864 7398.7033
120 -279.5904789785 0.304E-03 0.8858738249 0.0248274839 7487.6143
121 -279.5904990362 0.302E-03 0.8859798397 0.0248312803 7504.5654
122 -279.5905062586 0.300E-03 0.8862026357 0.0248284648 7583.2198
123 -279.5904872224 0.298E-03 0.8860952270 0.0248242903 7630.5193
124 -279.5904940176 0.296E-03 0.8860298604 0.0248274080 7636.4509
125 -279.5905039499 0.294E-03 0.8861358345 0.0248279658 7796.9835
126 -279.5904790174 0.292E-03 0.8859826632 0.0248238219 7819.2203
127 -279.5905318235 0.295E-03 0.8864936034 0.0248297552 7821.3523
128 -279.5905659781 0.305E-03 0.8868394861 0.0248324554 7854.8649
129 -279.5906068346 0.305E-03 0.8871769656 0.0248369899 7865.8177
131 -279.5906316159 0.301E-03 0.8872925572 0.0248414161 7982.5084
133 -279.5906622253 0.297E-03 0.8876323509 0.0248436086 8005.6747
134 -279.5906390081 0.296E-03 0.8874430037 0.0248400692 8016.1020
135 -279.5906283561 0.294E-03 0.8874201808 0.0248371990 8080.0663
136 -279.5906073800 0.293E-03 0.8873093445 0.0248327823 8139.6093
137 -279.5906735376 0.282E-03 0.8877770548 0.0248419342 8173.6674
138 -279.5906700565 0.280E-03 0.8878410060 0.0248398866 8263.9753
139 -279.5907122320 0.281E-03 0.8880960058 0.0248477198 8268.6326
142 -279.5907414823 0.276E-03 0.8884208245 0.0248506655 8324.2250
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 9.261509 GB ] [ VIRT MEM : 13.679802 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19434.544388 s ] [ CPU TIME: 1368875.668091 s ] <<<<< ..
* Number of generators 5242764
.. >>>>> [ RES MEM : 9.261509 GB ] [ VIRT MEM : 13.679802 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19434.555973 s ] [ CPU TIME: 1368875.679589 s ] <<<<< ..
* Number of selectors 5242764
* 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 0.8398845704480725
Summary at N_det = 5242880
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -279.44798583
# PT2 -0.14275566 0.00027596
# rPT2 -0.13929411 0.00026927
#
# E+PT2 -279.59074148 0.00027596
# E+rPT2 -279.58727993 0.00026927
# ============ =============================
N_det = 5242880
N_states = 1
* State 1
< S^2 > = 4.199707323998547E-003
E = -279.447985825390
Variance = 0.888420824519280
PT norm = 0.157640938466732
PT2 = -0.142755656941959
rPT2 = -0.139294105717347
E+PT2 = -279.590741482332 +/- 2.759646714811254E-004
E+rPT2 = -279.587279931107 +/- 2.692730568230576E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.107726554265
Ven = -1076.24924325676
Vee = 305.712711953089
Vecp = 0.000000000000000E+000
T = 278.980818924015
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1401 -279.69602202
-0.1413 -279.63541130
-0.1428 -279.68286650
-0.1496 -279.64699672
-0.1753 -279.63127125
-0.2261 -279.62275454
-0.2901 -279.62045059
=========== ===================
* Number of unique beta determinants 1175131
* Number of unique alpha determinants 1204721
.. >>>>> [ RES MEM : 10.120934 GB ] [ VIRT MEM : 16.633240 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20217.579968 s ] [ CPU TIME: 1423296.370860 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 10485760
* Number of threads for diagonalization 72
* Memory(Gb) 17.46530739217997
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -279.4479858257 0.004200 0.293E-03
2 -279.4494263543 0.004731 0.797E-05
3 -279.4494361621 0.004751 0.126E-05
4 -279.4494382917 0.004782 0.172E-06
5 -279.4494389007 0.004812 0.498E-07
6 -279.4494390156 0.004815 0.825E-08
7 -279.4494390332 0.004814 0.111E-08
8 -279.4494390364 0.004813 0.208E-09
9 -279.4494390369 0.004813 0.252E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 19.718079 GB ] [ VIRT MEM : 28.580013 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27150.174604 s ] [ CPU TIME: 1904820.759565 s ] <<<<< ..
.. >>>>> [ RES MEM : 10.030693 GB ] [ VIRT MEM : 16.546795 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27151.140585 s ] [ CPU TIME: 1904827.873465 s ] <<<<< ..
* Energy of state 1 -279.4494390369341
* S^2 of state 1 0.4812783435792697E-02
* Saved determinants 10485760
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 8.776627 GB ] [ VIRT MEM : 13.203777 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27292.763821 s ] [ CPU TIME: 1906602.303995 s ] <<<<< ..
* Number of generators 10485500
.. >>>>> [ RES MEM : 8.776627 GB ] [ VIRT MEM : 13.203777 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27292.786938 s ] [ CPU TIME: 1906603.964815 s ] <<<<< ..
* Number of selectors 10485500
* Number of comb teeth 100
* pt2_n_tasks_max 870
* PT2 Energy denominator -279.4494390369341
.. >>>>> [ RES MEM : 9.832813 GB ] [ VIRT MEM : 14.261723 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27299.729621 s ] [ CPU TIME: 1906953.271578 s ] <<<<< ..
* Number of generators 10485500
.. >>>>> [ RES MEM : 9.832813 GB ] [ VIRT MEM : 14.261723 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27299.751631 s ] [ CPU TIME: 1906953.293509 s ] <<<<< ..
* Number of selectors 10485500
* Number of comb teeth 100
* pt2_n_tasks_max 870
* Number of tasks 13086525
* Number of fragmented tasks 41803
* Number of threads for PT2 72
* Memory (Gb) 29.10717247799039
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -279.5871693678 0.234E-02 0.8517700582 0.0241968833 1421.9964
4 -279.5883287533 0.201E-02 0.8631097220 0.0243080103 1697.6625
5 -279.5881088484 0.156E-02 0.8576287639 0.0243528578 2027.2470
6 -279.5887309833 0.142E-02 0.8612656396 0.0244378374 2367.7184
7 -279.5896287571 0.151E-02 0.8715449663 0.0244711940 2598.1935
8 -279.5903041081 0.148E-02 0.8778890808 0.0245401810 2936.5985
9 -279.5903712737 0.130E-02 0.8774783735 0.0245597085 3128.9125
10 -279.5903840659 0.116E-02 0.8768397026 0.0245752570 3294.7073
11 -279.5901567709 0.107E-02 0.8759256936 0.0245079634 3390.5689
12 -279.5904657196 0.103E-02 0.8782579977 0.0245364910 3708.1787
13 -279.5903120543 0.957E-03 0.8786083401 0.0244786984 3916.1925
14 -279.5910261285 0.115E-02 0.8839377242 0.0245659128 4151.1316
15 -279.5908475996 0.108E-02 0.8826090624 0.0245383457 4435.7256
16 -279.5908231365 0.101E-02 0.8822360078 0.0245405714 4456.6725
17 -279.5909132271 0.952E-03 0.8843541926 0.0245101477 4568.0970
18 -279.5909875082 0.900E-03 0.8851707967 0.0245156899 4881.9294
19 -279.5911070639 0.859E-03 0.8851983461 0.0245600896 5102.5282
20 -279.5909886652 0.779E-03 0.8847600584 0.0245333949 5383.3534
21 -279.5909852674 0.741E-03 0.8843305373 0.0245414235 5421.9166
22 -279.5907672209 0.739E-03 0.8822589899 0.0245252269 5687.3834
23 -279.5910094687 0.747E-03 0.8824539086 0.0246030987 5769.8008
24 -279.5911216334 0.724E-03 0.8834694945 0.0246174401 6048.9235
25 -279.5910589024 0.697E-03 0.8827404872 0.0246098710 6138.5844
26 -279.5914210921 0.763E-03 0.8852042198 0.0246657423 6240.5197
27 -279.5913301134 0.740E-03 0.8841465887 0.0246598914 6523.8940
28 -279.5915931267 0.760E-03 0.8848793956 0.0247325486 6752.5026
29 -279.5916481934 0.717E-03 0.8851116585 0.0247473071 6990.1655
30 -279.5914608220 0.718E-03 0.8835188437 0.0247265511 7243.9369
31 -279.5913714593 0.700E-03 0.8827537269 0.0247185312 7443.2373
32 -279.5912544052 0.688E-03 0.8817399370 0.0247037517 7617.9191
33 -279.5913241967 0.670E-03 0.8818303328 0.0247254178 7835.7108
34 -279.5911929270 0.663E-03 0.8804437968 0.0247184834 8066.0955
35 -279.5913462332 0.662E-03 0.8812816381 0.0247465846 8252.6695
36 -279.5912837372 0.647E-03 0.8810677140 0.0247332851 8443.2279
37 -279.5911486456 0.615E-03 0.8802234678 0.0247082742 8599.3466
38 -279.5910959828 0.601E-03 0.8797762311 0.0247042927 8626.1365
39 -279.5911372601 0.586E-03 0.8802930319 0.0247103993 8815.6394
40 -279.5911158778 0.572E-03 0.8802983960 0.0246999412 8905.5388
41 -279.5911767587 0.561E-03 0.8806015653 0.0247136560 9221.3987
42 -279.5911595248 0.548E-03 0.8807926325 0.0247030723 9416.1015
43 -279.5912356613 0.540E-03 0.8817760909 0.0247086258 9645.7829
44 -279.5911816590 0.530E-03 0.8813901631 0.0246965797 9653.2992
45 -279.5910751738 0.540E-03 0.8805036584 0.0246846416 9829.0211
46 -279.5910168872 0.531E-03 0.8798713173 0.0246829924 9900.3626
47 -279.5907783879 0.572E-03 0.8781171916 0.0246511015 10093.4968
48 -279.5908326273 0.563E-03 0.8788631703 0.0246557972 10213.4968
49 -279.5909473807 0.563E-03 0.8795719524 0.0246756241 10323.0526
50 -279.5911733355 0.596E-03 0.8809750922 0.0247129755 10530.4045
51 -279.5912583254 0.591E-03 0.8820346702 0.0247168883 10653.3252
52 -279.5913351092 0.572E-03 0.8824486333 0.0247303789 10773.1765
53 -279.5912025144 0.577E-03 0.8816737848 0.0247085024 10819.8201
54 -279.5911508797 0.568E-03 0.8810844072 0.0247088070 11068.5684
55 -279.5910463560 0.567E-03 0.8806258035 0.0246841103 11187.5651
56 -279.5909268615 0.570E-03 0.8797133519 0.0246716256 11254.9677
58 -279.5910634280 0.562E-03 0.8809012770 0.0246881092 11402.0744
59 -279.5910525675 0.553E-03 0.8807223859 0.0246895820 11418.5176
60 -279.5911690377 0.556E-03 0.8814840602 0.0247087691 11602.7763
61 -279.5911416207 0.547E-03 0.8812688807 0.0247037370 11702.7306
62 -279.5911993639 0.535E-03 0.8814773799 0.0247194936 11812.9413
63 -279.5912779516 0.532E-03 0.8820246301 0.0247285097 12012.8784
65 -279.5912355802 0.517E-03 0.8817701292 0.0247242610 12039.5891
67 -279.5911539270 0.506E-03 0.8811871544 0.0247098750 12155.0311
68 -279.5912280819 0.504E-03 0.8817359143 0.0247204271 12322.2315
69 -279.5912506932 0.497E-03 0.8817454801 0.0247292340 12428.9387
71 -279.5912298821 0.486E-03 0.8814988662 0.0247283147 12671.8035
72 -279.5912620838 0.480E-03 0.8819731544 0.0247285818 12728.0841
73 -279.5912110301 0.474E-03 0.8818115537 0.0247102926 12767.6635
74 -279.5913230913 0.481E-03 0.8825590477 0.0247261240 12963.4824
76 -279.5913972465 0.481E-03 0.8832446620 0.0247321775 13040.5084
77 -279.5914092753 0.475E-03 0.8834317667 0.0247303051 13273.7832
78 -279.5913788431 0.469E-03 0.8831568917 0.0247271470 13390.9084
79 -279.5912906631 0.472E-03 0.8825018668 0.0247142633 13471.3146
80 -279.5912350361 0.469E-03 0.8819541658 0.0247099653 13634.2855
81 -279.5911771777 0.467E-03 0.8814264716 0.0247034255 13742.5395
82 -279.5911774130 0.453E-03 0.8815472910 0.0246984168 13799.3965
84 -279.5911551093 0.444E-03 0.8813962726 0.0246946277 13928.0225
85 -279.5911500960 0.439E-03 0.8814383665 0.0246924822 14028.4567
86 -279.5911794556 0.435E-03 0.8816167649 0.0246974200 14233.2326
87 -279.5912202983 0.432E-03 0.8819075368 0.0247025155 14376.7985
88 -279.5911928419 0.428E-03 0.8817521576 0.0246965272 14404.6348
89 -279.5912080660 0.423E-03 0.8820172248 0.0246943952 14438.6634
90 -279.5912403027 0.420E-03 0.8822451738 0.0246985173 14451.5415
91 -279.5913046744 0.420E-03 0.8826458108 0.0247100296 14721.5030
92 -279.5913500636 0.418E-03 0.8830438385 0.0247138415 14792.4410
93 -279.5913305038 0.414E-03 0.8830397331 0.0247075321 14921.3262
94 -279.5913875821 0.413E-03 0.8836778469 0.0247108397 14937.8245
95 -279.5914566770 0.415E-03 0.8840352958 0.0247239414 14969.3125
96 -279.5914899700 0.412E-03 0.8844072818 0.0247250513 15146.8546
97 -279.5915084822 0.404E-03 0.8843450780 0.0247347560 15313.9359
100 -279.5915622834 0.400E-03 0.8846684803 0.0247445261 15448.8605
103 -279.5915258051 0.391E-03 0.8846148873 0.0247353737 15641.6118
104 -279.5915211648 0.387E-03 0.8846556388 0.0247329407 15775.9998
105 -279.5915039213 0.384E-03 0.8845202954 0.0247308150 15941.6516
107 -279.5914087968 0.389E-03 0.8837632610 0.0247181250 16056.0924
109 -279.5914007595 0.383E-03 0.8836569581 0.0247177327 16141.1475
110 -279.5913659352 0.381E-03 0.8832698640 0.0247156049 16166.3108
111 -279.5913299129 0.379E-03 0.8829888474 0.0247108260 16294.7949
112 -279.5912498385 0.378E-03 0.8824573707 0.0246962774 16350.9265
113 -279.5912856122 0.376E-03 0.8827348716 0.0247001599 16494.4480
114 -279.5913317615 0.375E-03 0.8829573231 0.0247082198 16655.8826
115 -279.5913873718 0.376E-03 0.8832628177 0.0247184107 16709.9002
117 -279.5912887504 0.376E-03 0.8827446876 0.0246987112 16748.1569
118 -279.5912953870 0.373E-03 0.8828546853 0.0246977343 16854.8902
120 -279.5912631120 0.371E-03 0.8827251668 0.0246897972 17082.5255
122 -279.5912293856 0.368E-03 0.8823409988 0.0246881718 17133.6155
123 -279.5912145208 0.365E-03 0.8822560745 0.0246852108 17332.2574
124 -279.5911774973 0.364E-03 0.8819716771 0.0246808577 17416.2249
125 -279.5911716494 0.361E-03 0.8819386065 0.0246789905 17604.7874
126 -279.5910937059 0.362E-03 0.8811953356 0.0246731507 17745.7666
127 -279.5911079824 0.360E-03 0.8813539506 0.0246729507 17821.1075
128 -279.5910968060 0.357E-03 0.8811801704 0.0246736889 17918.0515
131 -279.5910133645 0.358E-03 0.8805245350 0.0246626322 18130.7004
132 -279.5910215588 0.355E-03 0.8806913287 0.0246618554 18134.6684
133 -279.5910099179 0.353E-03 0.8806221353 0.0246602390 18149.3515
134 -279.5909985158 0.351E-03 0.8805938131 0.0246574769 18255.3090
135 -279.5910075438 0.348E-03 0.8806544527 0.0246582152 18261.7452
136 -279.5910408293 0.347E-03 0.8809111415 0.0246621039 18448.8239
137 -279.5910836646 0.338E-03 0.8812983909 0.0246655336 18570.6036
138 -279.5910958089 0.335E-03 0.8814513734 0.0246661509 18589.0345
139 -279.5910905059 0.333E-03 0.8814911177 0.0246641241 18699.5197
141 -279.5910763847 0.328E-03 0.8814035217 0.0246617031 18794.2062
142 -279.5911112191 0.328E-03 0.8817096958 0.0246661402 18881.0873
143 -279.5910832565 0.327E-03 0.8816325168 0.0246601418 18988.4318
144 -279.5910596218 0.325E-03 0.8814878591 0.0246554400 19060.7315
145 -279.5910558164 0.323E-03 0.8813603795 0.0246569804 19157.0711
146 -279.5910638465 0.321E-03 0.8815126415 0.0246560818 19201.8060
147 -279.5910906895 0.320E-03 0.8817398032 0.0246587752 19342.6295
148 -279.5910886672 0.318E-03 0.8817087634 0.0246585929 19360.7205
149 -279.5910949697 0.316E-03 0.8818213703 0.0246580076 19475.8604
150 -279.5910747759 0.314E-03 0.8816469261 0.0246555027 19519.0853
151 -279.5910636609 0.312E-03 0.8816658724 0.0246518170 19586.7559
152 -279.5910571481 0.310E-03 0.8816933738 0.0246490585 19731.7018
153 -279.5910940763 0.311E-03 0.8820228375 0.0246536700 19858.6505
154 -279.5910729035 0.302E-03 0.8818558503 0.0246505444 19936.2834
155 -279.5910753778 0.300E-03 0.8818665915 0.0246510219 20093.8108
156 -279.5910651819 0.298E-03 0.8818061629 0.0246489006 20119.4366
157 -279.5911036209 0.299E-03 0.8821163767 0.0246536100 20272.1106
158 -279.5910830205 0.298E-03 0.8819369538 0.0246511705 20304.6643
159 -279.5910686096 0.296E-03 0.8818192291 0.0246494930 20377.2302
160 -279.5910914267 0.295E-03 0.8819810875 0.0246526887 20488.2453
161 -279.5910710518 0.294E-03 0.8818273099 0.0246493680 20529.0216
163 -279.5910790606 0.291E-03 0.8819571929 0.0246502796 20638.3567
165 -279.5911220371 0.291E-03 0.8823317204 0.0246550109 20725.1791
167 -279.5911101601 0.290E-03 0.8822763901 0.0246521452 20859.6630
168 -279.5911879351 0.283E-03 0.8828229704 0.0246623103 20950.5597
169 -279.5911741274 0.282E-03 0.8826218300 0.0246626980 21063.4680
170 -279.5911951836 0.281E-03 0.8827172557 0.0246667369 21073.9594
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.499798 GB ] [ VIRT MEM : 17.267914 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48412.720305 s ] [ CPU TIME: 3406749.094321 s ] <<<<< ..
* Number of generators 10485500
.. >>>>> [ RES MEM : 12.499798 GB ] [ VIRT MEM : 17.267914 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48412.753652 s ] [ CPU TIME: 3406749.116593 s ] <<<<< ..
* Number of selectors 10485500
* Number of comb teeth 100
* pt2_n_tasks_max 870
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
Summary at N_det = 10485760
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -279.44943904
# PT2 -0.14175615 0.00028081
# rPT2 -0.13834366 0.00027405
#
# E+PT2 -279.59119518 0.00028081
# E+rPT2 -279.58778270 0.00027405
# ============ =============================
N_det = 10485760
N_states = 1
* State 1
< S^2 > = 4.812783435792697E-003
E = -279.449439036934
Variance = 0.882717255682393
PT norm = 0.157056476678707
PT2 = -0.141756146673959
rPT2 = -0.138343660015184
E+PT2 = -279.591195183608 +/- 2.808116678057141E-004
E+rPT2 = -279.587782696949 +/- 2.740517064742360E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.107726554265
Ven = -1076.25011141367
Vee = 305.709150685457
Vecp = 0.000000000000000E+000
T = 278.983795137016
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1393 -279.66096359
-0.1401 -279.67682937
-0.1413 -279.64820764
-0.1428 -279.67704997
-0.1496 -279.64920073
-0.1753 -279.63230424
-0.2261 -279.62344443
=========== ===================
Wall time: 13:27:24
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