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

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2020-11-05 11:14:40 +01:00
Date: 04/11/2020 20:52:28
===============
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 : pyrazine
Task server running : tcp://172.28.0.244:41279
* mo_num 104
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.010880 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.001174 s ] [ CPU TIME: 0.163696 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.010880 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.009882 s ] [ CPU TIME: 0.711652 s ] <<<<< ..
* N_int 2
MO map initialized: 14908530
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.011074 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.035519 s ] [ CPU TIME: 2.354742 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011074 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.037712 s ] [ CPU TIME: 2.495433 s ] <<<<< ..
AO map initialized : 18638565
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.011425 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.042454 s ] [ CPU TIME: 2.788162 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011463 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.045881 s ] [ CPU TIME: 3.005349 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.011494 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.051011 s ] [ CPU TIME: 3.305721 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.011547 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.054883 s ] [ CPU TIME: 3.532373 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.011715 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.058310 s ] [ CPU TIME: 3.753145 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.011715 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.059623 s ] [ CPU TIME: 3.840092 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.013191 GB ] [ VIRT MEM : 5.014404 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.176133 s ] [ CPU TIME: 10.271755 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.013332 GB ] [ VIRT MEM : 5.014404 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.190508 s ] [ CPU TIME: 11.180585 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.013359 GB ] [ VIRT MEM : 5.014404 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.193215 s ] [ CPU TIME: 11.356385 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.013371 GB ] [ VIRT MEM : 5.014404 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.206199 s ] [ CPU TIME: 12.199102 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 1.128146 0.695926
C 6.000000 0.000000 -1.128146 0.695926
C 6.000000 0.000000 1.128146 -0.695926
C 6.000000 0.000000 -1.128146 -0.695926
N 7.000000 0.000000 0.000000 1.410893
N 7.000000 0.000000 0.000000 -1.410893
H 1.000000 0.000000 2.057184 1.244806
H 1.000000 0.000000 -2.057184 1.244806
H 1.000000 0.000000 2.057184 -1.244806
H 1.000000 0.000000 -2.057184 -1.244806
================ ============ ============ ============ ============
Sorting the map
AO integrals provided:
Size of AO map : 112.418842315674 MB
Number of AO integrals : 9711827
cpu time : 355.774475000000 s
wall time : 5.72069716453552 s ( x 62.1907548621106 )
AO -> MO integrals transformation
---------------------------------
Read mo_coef
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.128906 GB ] [ VIRT MEM : 5.190487 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.805660 s ] [ CPU TIME: 360.053689 s ] <<<<< ..
Buffers : 39.22267 MB / core
53.63636 % in 5.89226698875427 s 282.443824768066 MB
Molecular integrals provided:
Size of MO map 282.469306945801 MB
Number of MO integrals: 14908530
cpu time : 482.137917000000 s
wall time : 8.29096603393555 s ( x 58.1522002413920 )
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.914364 GB ] [ VIRT MEM : 6.083591 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.084156 s ] [ CPU TIME: 842.635413 s ] <<<<< ..
* mo_label Natural
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.914364 GB ] [ VIRT MEM : 6.083591 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.085871 s ] [ CPU TIME: 842.755838 s ] <<<<< ..
* Number of determinants 1
* Dimension of the psi arrays 100000
Read psi_coef 1 1
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.915138 GB ] [ VIRT MEM : 6.083591 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.119983 s ] [ CPU TIME: 845.140484 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.915138 GB ] [ VIRT MEM : 6.083591 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.120770 s ] [ CPU TIME: 845.196289 s ] <<<<< ..
Read psi_det
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 0.918156 GB ] [ VIRT MEM : 6.086578 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.141713 s ] [ CPU TIME: 846.678164 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.918228 GB ] [ VIRT MEM : 6.086578 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.187479 s ] [ CPU TIME: 849.879075 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 0.918228 GB ] [ VIRT MEM : 6.086578 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.188230 s ] [ CPU TIME: 849.932086 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.918228 GB ] [ VIRT MEM : 6.089565 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.189686 s ] [ CPU TIME: 850.026043 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 0.933754 GB ] [ VIRT MEM : 6.101295 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.192711 s ] [ CPU TIME: 850.237376 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.933754 GB ] [ VIRT MEM : 6.101295 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.193587 s ] [ CPU TIME: 850.298322 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 0.933754 GB ] [ VIRT MEM : 6.101295 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.223961 s ] [ CPU TIME: 852.419073 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 0.933754 GB ] [ VIRT MEM : 6.101295 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.224714 s ] [ CPU TIME: 852.472370 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 1.940578 GB ] [ VIRT MEM : 7.993881 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.892934 s ] [ CPU TIME: 890.819329 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 1.940578 GB ] [ VIRT MEM : 7.993881 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.913834 s ] [ CPU TIME: 891.320168 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.943260 GB ] [ VIRT MEM : 8.060101 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.937890 s ] [ CPU TIME: 892.318910 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.943260 GB ] [ VIRT MEM : 8.060101 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.938663 s ] [ CPU TIME: 892.372467 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 1.943493 GB ] [ VIRT MEM : 8.060101 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.949062 s ] [ CPU TIME: 893.050253 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.943493 GB ] [ VIRT MEM : 8.060101 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.966621 s ] [ CPU TIME: 894.242035 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 1.943676 GB ] [ VIRT MEM : 8.060101 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.972641 s ] [ CPU TIME: 894.654362 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.943676 GB ] [ VIRT MEM : 8.060101 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.973405 s ] [ CPU TIME: 894.707303 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.943676 GB ] [ VIRT MEM : 8.060101 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.974664 s ] [ CPU TIME: 894.792816 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 1.943676 GB ] [ VIRT MEM : 8.060101 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.975443 s ] [ CPU TIME: 894.846672 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.943676 GB ] [ VIRT MEM : 8.060101 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.975800 s ] [ CPU TIME: 894.871017 s ] <<<<< ..
* Nuclear repulsion energy 209.0820443771775
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 1.943676 GB ] [ VIRT MEM : 8.060101 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.977099 s ] [ CPU TIME: 894.959501 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.948788 GB ] [ VIRT MEM : 8.066998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.985890 s ] [ CPU TIME: 895.562858 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 1.948788 GB ] [ VIRT MEM : 8.066998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.986660 s ] [ CPU TIME: 895.616155 s ] <<<<< ..
* Target maximum memory (GB) 2000
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.948788 GB ] [ VIRT MEM : 8.066998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.987642 s ] [ CPU TIME: 895.684191 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.949265 GB ] [ VIRT MEM : 8.066998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.999554 s ] [ CPU TIME: 896.500759 s ] <<<<< ..
* Energy of state 1 -262.2839919526481
* 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 : 1.949604 GB ] [ VIRT MEM : 8.071751 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.090191 s ] [ CPU TIME: 902.921963 s ] <<<<< ..
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 1.949604 GB ] [ VIRT MEM : 8.071751 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.091050 s ] [ CPU TIME: 902.983595 s ] <<<<< ..
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 1.949818 GB ] [ VIRT MEM : 8.074738 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.092244 s ] [ CPU TIME: 903.062057 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.949818 GB ] [ VIRT MEM : 8.074738 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.092605 s ] [ CPU TIME: 903.088365 s ] <<<<< ..
* Number of generators 1
.. >>>>> [ RES MEM : 1.949818 GB ] [ VIRT MEM : 8.074738 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.092982 s ] [ CPU TIME: 903.115093 s ] <<<<< ..
* Number of selectors 1
* Number of comb teeth 1
* Number of core MOs 6
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.2839919526481
* Estimated memory/thread (Gb) 0.1490116119384766E-06
* Number of virtual MOs 0
* Number of active MOs 98
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 99 100 101 102
103 104
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 1.951809 GB ] [ VIRT MEM : 8.085461 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.130213 s ] [ CPU TIME: 905.061064 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 1.952053 GB ] [ VIRT MEM : 8.085461 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.955476 s ] [ CPU TIME: 918.260118 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.952251 GB ] [ VIRT MEM : 8.085461 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.962494 s ] [ CPU TIME: 918.732471 s ] <<<<< ..
* Number of generators 1
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Saved determinants 5
* Number of unique beta determinants 3
* Number of unique alpha determinants 4
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.952293 GB ] [ VIRT MEM : 8.085468 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.005127 s ] [ CPU TIME: 921.668146 s ] <<<<< ..
* Number of selectors 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio -0.9516824308166178E-02
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.28399195
# PT2 -1.41363427 0.00000000
# rPT2 -0.57949856 0.00000000
#
# E+PT2 -263.69762622 0.00000000
# E+rPT2 -262.86349052 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -262.283991952648
Variance = 2.89416348949043
PT norm = 1.19975390727285
PT2 = -1.41363426744866
rPT2 = -0.579498564455059
E+PT2 = -263.697626220097 +/- 0.000000000000000E+000
E+rPT2 = -262.863490517103 +/- 0.000000000000000E+000
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.952293 GB ] [ VIRT MEM : 8.085468 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.007109 s ] [ CPU TIME: 921.806275 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 = 209.082044377177
Ven = -1031.64807635304
Vee = 297.693543302462
Vecp = 0.000000000000000E+000
T = 262.588496720755
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.952496 GB ] [ VIRT MEM : 8.085468 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.042699 s ] [ CPU TIME: 924.263182 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.952496 GB ] [ VIRT MEM : 8.085468 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.045879 s ] [ CPU TIME: 924.479267 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.952496 GB ] [ VIRT MEM : 8.085468 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.049136 s ] [ CPU TIME: 924.700040 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.952732 GB ] [ VIRT MEM : 8.085468 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.088570 s ] [ CPU TIME: 927.439793 s ] <<<<< ..
* Energy of state 1 -262.4134213991212
* S^2 of state 1 0.1524568422766622E-01
* Saved determinants 5
--------------------------------------------------------------------------------
* Number of unique beta determinants 3
* Number of unique alpha determinants 4
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.952904 GB ] [ VIRT MEM : 8.085468 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.164095 s ] [ CPU TIME: 932.728116 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 1.952904 GB ] [ VIRT MEM : 8.085468 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.164467 s ] [ CPU TIME: 932.754789 s ] <<<<< ..
* Number of selectors 5
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.4134213991212
.. >>>>> [ RES MEM : 1.956425 GB ] [ VIRT MEM : 8.088455 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.171429 s ] [ CPU TIME: 933.247470 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 1.956425 GB ] [ VIRT MEM : 8.088455 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.171808 s ] [ CPU TIME: 933.274409 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) 0.5893142335116864E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
4 -263.4275382455 0.00 2.7009960537 0.4761154035 0.5534
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.959652 GB ] [ VIRT MEM : 8.090725 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.744966 s ] [ CPU TIME: 949.747832 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 1.959652 GB ] [ VIRT MEM : 8.090725 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.745330 s ] [ CPU TIME: 949.773745 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 0.1528593487301050
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.41342140
# PT2 -1.01411685 0.00000000
# rPT2 -0.68701732 0.00000000
#
# E+PT2 -263.42753825 0.00000000
# E+rPT2 -263.10043872 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 1.524568422766622E-002
E = -262.413421399121
Variance = 2.70099605368730
PT norm = 0.690011161887894
PT2 = -1.01411684642184
rPT2 = -0.687017318562461
E+PT2 = -263.427538245543 +/- 0.000000000000000E+000
E+rPT2 = -263.100438717684 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 209.082044377177
Ven = -1031.67024588086
Vee = 297.539184143626
Vecp = 0.000000000000000E+000
T = 262.635595960939
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5795 -261.58640036
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.959671 GB ] [ VIRT MEM : 8.090725 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.784435 s ] [ CPU TIME: 952.475345 s ] <<<<< ..
* Energy of state 1 -262.4363564815785
* S^2 of state 1 0.3656641607764623E-01
* Saved determinants 10
--------------------------------------------------------------------------------
* Number of unique beta determinants 4
* Number of unique alpha determinants 6
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.959839 GB ] [ VIRT MEM : 8.090725 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.862668 s ] [ CPU TIME: 957.939327 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 1.959839 GB ] [ VIRT MEM : 8.090725 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.863035 s ] [ CPU TIME: 957.965918 s ] <<<<< ..
* Number of selectors 10
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.4363564815785
.. >>>>> [ RES MEM : 1.959839 GB ] [ VIRT MEM : 8.090725 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.867324 s ] [ CPU TIME: 958.268976 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 1.959839 GB ] [ VIRT MEM : 8.090725 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.867693 s ] [ CPU TIME: 958.295305 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) 0.5947294458746910E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
9 -263.4027904624 0.00 2.6671013044 0.4198319624 0.5516
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.959843 GB ] [ VIRT MEM : 8.090725 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.436608 s ] [ CPU TIME: 976.349215 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 1.959843 GB ] [ VIRT MEM : 8.090725 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.436989 s ] [ CPU TIME: 976.375406 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 0.1775096261340669
Summary at N_det = 10
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.43635648
# PT2 -0.96643398 0.00000000
# rPT2 -0.68066786 0.00000000
#
# E+PT2 -263.40279046 0.00000000
# E+rPT2 -263.11702434 0.00000000
# ============ =============================
N_det = 10
N_states = 1
* State 1
< S^2 > = 3.656641607764623E-002
E = -262.436356481578
Variance = 2.66710130437579
PT norm = 0.647944413086280
PT2 = -0.966433980841847
rPT2 = -0.680667858169919
E+PT2 = -263.402790462420 +/- 0.000000000000000E+000
E+rPT2 = -263.117024339748 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 209.082044377177
Ven = -1031.73388546592
Vee = 297.555690263327
Vecp = 0.000000000000000E+000
T = 262.659794343835
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6870 -264.89501792
-0.5795 -261.51040833
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.959885 GB ] [ VIRT MEM : 8.090725 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.479903 s ] [ CPU TIME: 979.265649 s ] <<<<< ..
* Energy of state 1 -262.4605282990246
* S^2 of state 1 0.2940788323583748E-01
* Saved determinants 20
--------------------------------------------------------------------------------
* 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 : 1.959980 GB ] [ VIRT MEM : 8.090725 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.102065 s ] [ CPU TIME: 994.899009 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 1.959980 GB ] [ VIRT MEM : 8.090725 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.102437 s ] [ CPU TIME: 994.925733 s ] <<<<< ..
* Number of selectors 20
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.4605282990246
.. >>>>> [ RES MEM : 1.959980 GB ] [ VIRT MEM : 8.090725 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.106993 s ] [ CPU TIME: 995.248152 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 1.959980 GB ] [ VIRT MEM : 8.090725 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.107358 s ] [ CPU TIME: 995.274368 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) 0.6055598706007003E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
19 -263.3708552779 0.00 2.6180247964 0.3672526242 0.6662
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.960464 GB ] [ VIRT MEM : 8.090725 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.791745 s ] [ CPU TIME: 1019.768195 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 1.960464 GB ] [ VIRT MEM : 8.090725 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.792110 s ] [ CPU TIME: 1019.792410 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 0.2044178229679374
Summary at N_det = 20
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.46052830
# PT2 -0.91032698 0.00000000
# rPT2 -0.66580745 0.00000000
#
# E+PT2 -263.37085528 0.00000000
# E+rPT2 -263.12633575 0.00000000
# ============ =============================
N_det = 20
N_states = 1
* State 1
< S^2 > = 2.940788323583748E-002
E = -262.460528299025
Variance = 2.61802479638918
PT norm = 0.606013716197382
PT2 = -0.910326978919363
rPT2 = -0.665807446841888
E+PT2 = -263.370855277944 +/- 0.000000000000000E+000
E+rPT2 = -263.126335745866 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 209.082044377177
Ven = -1031.81642186938
Vee = 297.568096620759
Vecp = 0.000000000000000E+000
T = 262.705752572414
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6807 -263.54352497
-0.6870 -263.87055443
-0.5795 -261.45948663
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.961048 GB ] [ VIRT MEM : 8.090725 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.838750 s ] [ CPU TIME: 1022.842754 s ] <<<<< ..
* Energy of state 1 -262.4764426819170
* S^2 of state 1 0.2703521993023001E-01
* Saved determinants 40
--------------------------------------------------------------------------------
* Number of unique beta determinants 19
* Number of unique alpha determinants 18
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.961105 GB ] [ VIRT MEM : 8.090725 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.902350 s ] [ CPU TIME: 1027.186889 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 1.961105 GB ] [ VIRT MEM : 8.090725 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.902728 s ] [ CPU TIME: 1027.213436 s ] <<<<< ..
* Number of selectors 40
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.4764426819170
.. >>>>> [ RES MEM : 1.961105 GB ] [ VIRT MEM : 8.090725 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.907340 s ] [ CPU TIME: 1027.534984 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 1.961105 GB ] [ VIRT MEM : 8.090725 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.907713 s ] [ CPU TIME: 1027.561203 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) 0.6272207200527191E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
38 -263.3553667562 0.00 2.5837739230 0.3421139038 0.7590
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.961353 GB ] [ VIRT MEM : 8.090866 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.707726 s ] [ CPU TIME: 1066.266117 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 1.961353 GB ] [ VIRT MEM : 8.090866 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.708094 s ] [ CPU TIME: 1066.291135 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 0.2221104811748190
Summary at N_det = 40
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.47644268
# PT2 -0.87892407 0.00000000
# rPT2 -0.65488039 0.00000000
#
# E+PT2 -263.35536676 0.00000000
# E+rPT2 -263.13132307 0.00000000
# ============ =============================
N_det = 40
N_states = 1
* State 1
< S^2 > = 2.703521993023001E-002
E = -262.476442681917
Variance = 2.58377392295097
PT norm = 0.584905038248175
PT2 = -0.878924074261061
rPT2 = -0.654880388164825
E+PT2 = -263.355366756178 +/- 0.000000000000000E+000
E+rPT2 = -263.131323070082 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 209.082044377177
Ven = -1031.86659442689
Vee = 297.564053542084
Vecp = 0.000000000000000E+000
T = 262.744053825712
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6658 -263.43022334
-0.6807 -263.49759786
-0.6870 -263.70594413
-0.5795 -261.46598514
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.963390 GB ] [ VIRT MEM : 8.102749 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.754009 s ] [ CPU TIME: 1069.384874 s ] <<<<< ..
* Energy of state 1 -262.4948628528672
* S^2 of state 1 0.3077884360502419E-01
* Saved determinants 80
--------------------------------------------------------------------------------
* Number of unique beta determinants 36
* Number of unique alpha determinants 37
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.963573 GB ] [ VIRT MEM : 8.102749 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.005582 s ] [ CPU TIME: 1086.916946 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 1.963573 GB ] [ VIRT MEM : 8.102749 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.005968 s ] [ CPU TIME: 1086.945057 s ] <<<<< ..
* Number of selectors 80
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.4948628528672
.. >>>>> [ RES MEM : 1.963573 GB ] [ VIRT MEM : 8.102749 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.011130 s ] [ CPU TIME: 1087.315403 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 1.963573 GB ] [ VIRT MEM : 8.102749 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.011498 s ] [ CPU TIME: 1087.342152 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) 0.6705424189567566E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.2391712255 0.135 2.5801434389 0.2556370672 1.0015
76 -263.3433363950 0.00 2.5470389427 0.3187303996 1.5098
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.963848 GB ] [ VIRT MEM : 8.102749 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.538432 s ] [ CPU TIME: 1170.663582 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 1.963848 GB ] [ VIRT MEM : 8.102749 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.538818 s ] [ CPU TIME: 1170.690185 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 0.2419952294126126
Summary at N_det = 80
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.49486285
# PT2 -0.84847354 0.00000000
# rPT2 -0.64340182 0.00000000
#
# E+PT2 -263.34333640 0.00000000
# E+rPT2 -263.13826468 0.00000000
# ============ =============================
N_det = 80
N_states = 1
* State 1
< S^2 > = 3.077884360502419E-002
E = -262.494862852867
Variance = 2.54703894267961
PT norm = 0.564562130890290
PT2 = -0.848473542161069
rPT2 = -0.643401822234221
E+PT2 = -263.343336395028 +/- 0.000000000000000E+000
E+rPT2 = -263.138264675101 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 209.082044377177
Ven = -1031.96212285873
Vee = 297.587765925012
Vecp = 0.000000000000000E+000
T = 262.797449703672
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6549 -263.52735869
-0.6658 -263.48093811
-0.6807 -263.49949715
-0.6870 -263.63868020
-0.5795 -261.55152391
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.964401 GB ] [ VIRT MEM : 8.102818 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.596295 s ] [ CPU TIME: 1174.593793 s ] <<<<< ..
* Energy of state 1 -262.5196677065007
* S^2 of state 1 0.3724136491581800E-01
* Saved determinants 160
--------------------------------------------------------------------------------
* Number of unique beta determinants 59
* Number of unique alpha determinants 59
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.964462 GB ] [ VIRT MEM : 8.102818 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.662615 s ] [ CPU TIME: 1179.108568 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 1.964462 GB ] [ VIRT MEM : 8.102818 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.663011 s ] [ CPU TIME: 1179.136365 s ] <<<<< ..
* Number of selectors 160
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.5196677065007
.. >>>>> [ RES MEM : 1.964462 GB ] [ VIRT MEM : 8.102818 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.667954 s ] [ CPU TIME: 1179.481442 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 1.964462 GB ] [ VIRT MEM : 8.102818 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.668322 s ] [ CPU TIME: 1179.507677 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) 0.7571858167648315E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.1826991127 0.164 2.3287778738 0.2243698014 1.1437
154 -263.3275884905 0.00 2.4849416118 0.2951490637 2.1083
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.964771 GB ] [ VIRT MEM : 8.102879 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.793304 s ] [ CPU TIME: 1314.149015 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 1.964771 GB ] [ VIRT MEM : 8.102879 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.793674 s ] [ CPU TIME: 1314.173309 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 0.2695642905700983
Summary at N_det = 160
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.51966771
# PT2 -0.80792078 0.00000000
# rPT2 -0.62380525 0.00000000
#
# E+PT2 -263.32758849 0.00000000
# E+rPT2 -263.14347296 0.00000000
# ============ =============================
N_det = 160
N_states = 1
* State 1
< S^2 > = 3.724136491581800E-002
E = -262.519667706501
Variance = 2.48494161184991
PT norm = 0.543276231497716
PT2 = -0.807920783955867
rPT2 = -0.623805248826976
E+PT2 = -263.327588490457 +/- 0.000000000000000E+000
E+rPT2 = -263.143472955328 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 209.082044377177
Ven = -1032.01093846087
Vee = 297.565798350622
Vecp = 0.000000000000000E+000
T = 262.843428026567
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6434 -263.30926482
-0.6549 -263.37957426
-0.6658 -263.40268274
-0.6807 -263.43833474
-0.6870 -263.53516585
-0.5795 -261.81525281
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.973186 GB ] [ VIRT MEM : 8.106949 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.916164 s ] [ CPU TIME: 1322.580010 s ] <<<<< ..
* Energy of state 1 -262.5533676779299
* S^2 of state 1 0.4296619985196500E-01
* Saved determinants 320
--------------------------------------------------------------------------------
* Number of unique beta determinants 105
* Number of unique alpha determinants 105
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.973186 GB ] [ VIRT MEM : 8.106949 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.974075 s ] [ CPU TIME: 1326.463450 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 1.973186 GB ] [ VIRT MEM : 8.106949 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.974444 s ] [ CPU TIME: 1326.489862 s ] <<<<< ..
* Number of selectors 320
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.5533676779299
.. >>>>> [ RES MEM : 1.973186 GB ] [ VIRT MEM : 8.106949 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.979021 s ] [ CPU TIME: 1326.813524 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 1.973186 GB ] [ VIRT MEM : 8.106949 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.979382 s ] [ CPU TIME: 1326.839374 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) 0.9304726123809814E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.1733723282 0.136 2.3247721485 0.2041103684 1.4027
197 -263.3014141187 0.519E-02 2.3673034374 0.2709649973 2.4090
282 -263.3073031893 0.485E-02 2.3907710864 0.2721071839 3.4629
313 -263.3127426187 0.00 2.4041759752 0.2738403195 3.5955
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.973286 GB ] [ VIRT MEM : 8.106949 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.592641 s ] [ CPU TIME: 1570.397795 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 1.973286 GB ] [ VIRT MEM : 8.106949 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.593012 s ] [ CPU TIME: 1570.421500 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 0.3068598773091514
Summary at N_det = 320
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.55336768
# PT2 -0.75937494 0.00000000
# rPT2 -0.59613040 0.00000000
#
# E+PT2 -263.31274262 0.00000000
# E+rPT2 -263.14949808 0.00000000
# ============ =============================
N_det = 320
N_states = 1
* State 1
< S^2 > = 4.296619985196500E-002
E = -262.553367677930
Variance = 2.40417597515749
PT norm = 0.523297543906022
PT2 = -0.759374940789686
rPT2 = -0.596130401267833
E+PT2 = -263.312742618720 +/- 0.000000000000000E+000
E+rPT2 = -263.149498079198 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 209.082044377177
Ven = -1032.01238557058
Vee = 297.521101406632
Vecp = 0.000000000000000E+000
T = 262.855872108841
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6238 -263.27928234
-0.6434 -263.29052661
-0.6549 -263.32512574
-0.6658 -263.34678685
-0.6807 -263.37800280
-0.6870 -263.44338123
-0.5795 -262.28110111
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.984150 GB ] [ VIRT MEM : 8.243835 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.937349 s ] [ CPU TIME: 1594.290782 s ] <<<<< ..
* Energy of state 1 -262.5980910812704
* S^2 of state 1 0.4531894134047761E-01
* Saved determinants 640
--------------------------------------------------------------------------------
* Number of unique beta determinants 186
* Number of unique alpha determinants 185
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.984150 GB ] [ VIRT MEM : 8.243835 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.006192 s ] [ CPU TIME: 1598.800860 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 1.984150 GB ] [ VIRT MEM : 8.243835 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.006564 s ] [ CPU TIME: 1598.827714 s ] <<<<< ..
* Number of selectors 640
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.5980910812704
.. >>>>> [ RES MEM : 1.984150 GB ] [ VIRT MEM : 8.243835 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.011543 s ] [ CPU TIME: 1599.179737 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 1.984150 GB ] [ VIRT MEM : 8.243835 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.011924 s ] [ CPU TIME: 1599.206774 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) 0.1277046203613281E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.1491157035 0.116 2.1224750654 0.3240847037 1.8274
207 -263.2781708798 0.674E-02 2.2422937717 0.4157728708 2.9006
343 -263.2820720714 0.596E-02 2.2696867061 0.4133422948 3.9284
420 -263.2812816355 0.534E-02 2.2697300449 0.4118485755 4.9330
557 -263.2842966159 0.452E-02 2.2744275276 0.4108630926 5.9824
625 -263.2919839055 0.00 2.2899303917 0.4087060140 6.5984
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.985004 GB ] [ VIRT MEM : 8.259460 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34.629711 s ] [ CPU TIME: 2060.878528 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 1.985004 GB ] [ VIRT MEM : 8.259460 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34.630085 s ] [ CPU TIME: 2060.903144 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 0.3852121720598682
Summary at N_det = 640
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.59809108
# PT2 -0.69389282 0.00000000
# rPT2 -0.49257462 0.00000000
#
# E+PT2 -263.29198391 0.00000000
# E+rPT2 -263.09066570 0.00000000
# ============ =============================
N_det = 640
N_states = 1
* State 1
< S^2 > = 4.531894134047761E-002
E = -262.598091081270
Variance = 2.28993039167119
PT norm = 0.639301191918496
PT2 = -0.693892824189541
rPT2 = -0.492574616207503
E+PT2 = -263.291983905460 +/- 0.000000000000000E+000
E+rPT2 = -263.090665697478 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 209.082044377177
Ven = -1031.96509216359
Vee = 297.419011591037
Vecp = 0.000000000000000E+000
T = 262.865945114102
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5961 -262.81082293
-0.6238 -262.87228298
-0.6434 -262.91916810
-0.6549 -262.95719436
-0.6658 -262.98954875
-0.6807 -263.02787178
-0.6870 -263.07155232
=========== ===================
* Number of unique alpha determinants 331
* Number of unique beta determinants 332
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.985172 GB ] [ VIRT MEM : 8.259460 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34.675448 s ] [ CPU TIME: 2063.882401 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 1.985172 GB ] [ VIRT MEM : 8.259460 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34.676427 s ] [ CPU TIME: 2063.951646 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 1.985172 GB ] [ VIRT MEM : 8.259460 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34.677603 s ] [ CPU TIME: 2064.034563 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.985172 GB ] [ VIRT MEM : 8.259460 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34.678379 s ] [ CPU TIME: 2064.089298 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.985172 GB ] [ VIRT MEM : 8.259460 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34.678738 s ] [ CPU TIME: 2064.114559 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) 0.2802897244691849E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -262.5982912255 0.045017 0.249E-01
2 -262.6519463939 0.048676 0.317E-02
3 -262.6531961013 0.046914 0.366E-03
4 -262.6535355332 0.046860 0.780E-04
5 -262.6536120178 0.047184 0.267E-05
6 -262.6536153991 0.047160 0.160E-06
7 -262.6536155802 0.047143 0.124E-07
8 -262.6536155957 0.047130 0.931E-09
9 -262.6536155970 0.047125 0.514E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.988079 GB ] [ VIRT MEM : 8.289181 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34.748332 s ] [ CPU TIME: 2069.048569 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.988079 GB ] [ VIRT MEM : 8.289181 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34.748724 s ] [ CPU TIME: 2069.076997 s ] <<<<< ..
* Energy of state 1 -262.6536155969893
* S^2 of state 1 0.4712490435067238E-01
* Saved determinants 1280
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.988281 GB ] [ VIRT MEM : 8.289181 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34.992026 s ] [ CPU TIME: 2085.585574 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 1.988281 GB ] [ VIRT MEM : 8.289181 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34.992399 s ] [ CPU TIME: 2085.612649 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 67
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.6536155969893
.. >>>>> [ RES MEM : 1.988281 GB ] [ VIRT MEM : 8.289181 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35.001657 s ] [ CPU TIME: 2086.274092 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 1.988281 GB ] [ VIRT MEM : 8.289181 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35.002048 s ] [ CPU TIME: 2086.303232 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 67
* pt2_n_tasks_max 1
* Number of tasks 1280
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1970390081405640E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.2764364059 0.585E-03 2.1532666582 0.2150550630 3.4717
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.992065 GB ] [ VIRT MEM : 8.286118 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39.172855 s ] [ CPU TIME: 2373.619872 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 1.992065 GB ] [ VIRT MEM : 8.286118 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39.173228 s ] [ CPU TIME: 2373.644612 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 67
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.4154401796236305
Summary at N_det = 1280
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.65361560
# PT2 -0.62257545 0.00065060
# rPT2 -0.51240514 0.00053547
#
# E+PT2 -263.27619105 0.00065060
# E+rPT2 -263.16602074 0.00053547
# ============ =============================
N_det = 1280
N_states = 1
* State 1
< S^2 > = 4.712490435067238E-002
E = -262.653615596989
Variance = 2.15206099661022
PT norm = 0.463687675159184
PT2 = -0.622575452753571
rPT2 = -0.512405139957990
E+PT2 = -263.276191049743 +/- 6.506002953255209E-004
E+rPT2 = -263.166020736947 +/- 5.354707351671614E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.082044377177
Ven = -1031.89188049418
Vee = 297.291808071554
Vecp = 0.000000000000000E+000
T = 262.864412448456
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4926 -261.21890577
-0.5961 -262.95275122
-0.6238 -263.01757265
-0.6434 -263.05337994
-0.6549 -263.08083046
-0.6658 -263.10286241
-0.6807 -263.12825644
=========== ===================
* Number of unique alpha determinants 567
* Number of unique beta determinants 569
.. >>>>> [ RES MEM : 1.992290 GB ] [ VIRT MEM : 8.286118 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39.226292 s ] [ CPU TIME: 2377.114978 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) 0.5200572311878204E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -262.6537571038 0.047088 0.449E-01
2 -262.7164304143 0.049226 0.825E-02
3 -262.7183637096 0.048702 0.394E-03
4 -262.7186839879 0.048646 0.421E-04
5 -262.7187269594 0.048701 0.210E-05
6 -262.7187297271 0.048673 0.135E-06
7 -262.7187298930 0.048659 0.986E-08
8 -262.7187299045 0.048656 0.738E-09
9 -262.7187299056 0.048655 0.433E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.996887 GB ] [ VIRT MEM : 8.439068 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39.280909 s ] [ CPU TIME: 2380.890986 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.996887 GB ] [ VIRT MEM : 8.439068 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39.281297 s ] [ CPU TIME: 2380.919060 s ] <<<<< ..
* Energy of state 1 -262.7187299055507
* S^2 of state 1 0.4865457535428992E-01
* Saved determinants 2560
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.997173 GB ] [ VIRT MEM : 8.439312 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39.388951 s ] [ CPU TIME: 2386.818472 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 1.997173 GB ] [ VIRT MEM : 8.439312 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39.389329 s ] [ CPU TIME: 2386.845603 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 88
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.7187299055507
.. >>>>> [ RES MEM : 1.998287 GB ] [ VIRT MEM : 8.439312 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39.396759 s ] [ CPU TIME: 2387.370441 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 1.998287 GB ] [ VIRT MEM : 8.439312 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39.397130 s ] [ CPU TIME: 2387.397101 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 88
* pt2_n_tasks_max 1
* Number of tasks 2560
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.3356747031211853E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.2601923130 0.142E-02 1.9809922142 0.1623407622 4.5112
5 -263.2599821594 0.747E-03 1.9804180562 0.1622774458 5.9712
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.027832 GB ] [ VIRT MEM : 8.479996 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45.960318 s ] [ CPU TIME: 2842.652662 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 2.027832 GB ] [ VIRT MEM : 8.479996 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45.960723 s ] [ CPU TIME: 2842.680262 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 88
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.4796596296899818
Summary at N_det = 2560
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.71872991
# PT2 -0.54125225 0.00074722
# rPT2 -0.46568249 0.00064289
#
# E+PT2 -263.25998216 0.00074722
# E+rPT2 -263.18441239 0.00064289
# ============ =============================
N_det = 2560
N_states = 1
* State 1
< S^2 > = 4.865457535428992E-002
E = -262.718729905551
Variance = 1.98041805620179
PT norm = 0.402836748342697
PT2 = -0.541252253857080
rPT2 = -0.465682488983860
E+PT2 = -263.259982159408 +/- 7.472208513783319E-004
E+rPT2 = -263.184412394535 +/- 6.428937032794004E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.082044377177
Ven = -1031.92280567456
Vee = 297.211965140405
Vecp = 0.000000000000000E+000
T = 262.910066251424
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5124 -263.36772119
-0.4926 -263.42725263
-0.5961 -263.17116155
-0.6238 -263.16957999
-0.6434 -263.17604630
-0.6549 -263.18626895
-0.6658 -263.19584269
=========== ===================
* Number of unique alpha determinants 1062
* Number of unique beta determinants 1063
.. >>>>> [ RES MEM : 2.027863 GB ] [ VIRT MEM : 8.479996 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46.029755 s ] [ CPU TIME: 2847.306914 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) 0.1005500555038452E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -262.7187704343 0.048643 0.275E-01
2 -262.7874099683 0.043455 0.275E-02
3 -262.7887495595 0.041367 0.249E-03
4 -262.7889852542 0.041385 0.956E-04
5 -262.7890633190 0.041339 0.101E-04
6 -262.7890748136 0.041222 0.446E-06
7 -262.7890754678 0.041231 0.304E-07
8 -262.7890755139 0.041235 0.169E-08
9 -262.7890755166 0.041235 0.111E-09
10 -262.7890755167 0.041236 0.609E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.036213 GB ] [ VIRT MEM : 8.656715 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46.138129 s ] [ CPU TIME: 2854.956255 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.036213 GB ] [ VIRT MEM : 8.656715 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46.138514 s ] [ CPU TIME: 2854.984140 s ] <<<<< ..
* Energy of state 1 -262.7890755167181
* S^2 of state 1 0.4123552875254134E-01
* Saved determinants 5120
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.036327 GB ] [ VIRT MEM : 8.656715 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46.306324 s ] [ CPU TIME: 2863.297344 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 2.036327 GB ] [ VIRT MEM : 8.656715 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46.306718 s ] [ CPU TIME: 2863.325553 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 100
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.7890755167181
.. >>>>> [ RES MEM : 2.036327 GB ] [ VIRT MEM : 8.656715 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46.313781 s ] [ CPU TIME: 2863.825129 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 2.036327 GB ] [ VIRT MEM : 8.656715 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46.314159 s ] [ CPU TIME: 2863.852301 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 100
* pt2_n_tasks_max 1
* Number of tasks 5120
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.6129371523857117E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.2539815824 0.154E-02 1.8108276740 0.1300946417 8.4512
8 -263.2545692392 0.641E-03 1.8130395434 0.1302532289 10.0424
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.102253 GB ] [ VIRT MEM : 8.711582 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 57.029568 s ] [ CPU TIME: 3622.258594 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 2.102253 GB ] [ VIRT MEM : 8.711582 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 57.029974 s ] [ CPU TIME: 3622.287652 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 100
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.5481483490395319
Summary at N_det = 5120
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.78907552
# PT2 -0.46549372 0.00064141
# rPT2 -0.41184905 0.00056749
#
# E+PT2 -263.25456924 0.00064141
# E+rPT2 -263.20092457 0.00056749
# ============ =============================
N_det = 5120
N_states = 1
* State 1
< S^2 > = 4.123552875254134E-002
E = -262.789075516718
Variance = 1.81303954338245
PT norm = 0.360906122000057
PT2 = -0.465493722459571
rPT2 = -0.411849053431850
E+PT2 = -263.254569239178 +/- 6.414085729028838E-004
E+rPT2 = -263.200924570150 +/- 5.674910334286399E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.082044377177
Ven = -1031.92561460070
Vee = 297.111604513504
Vecp = 0.000000000000000E+000
T = 262.942890193302
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4657 -263.32724985
-0.5124 -263.34413393
-0.4926 -263.47360520
-0.5961 -263.29103094
-0.6238 -263.26068885
-0.6434 -263.25162240
-0.6549 -263.25162272
=========== ===================
* Number of unique alpha determinants 1937
* Number of unique beta determinants 1933
.. >>>>> [ RES MEM : 2.102882 GB ] [ VIRT MEM : 8.711582 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 57.096420 s ] [ CPU TIME: 3626.942117 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) 0.1942709833383560E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -262.7890856056 0.041241 0.255E-01
2 -262.8614044152 0.037961 0.134E-02
3 -262.8624868564 0.036459 0.135E-03
4 -262.8626317299 0.036540 0.302E-04
5 -262.8626544922 0.036562 0.491E-05
6 -262.8626619075 0.036555 0.271E-06
7 -262.8626623183 0.036550 0.221E-07
8 -262.8626623479 0.036551 0.160E-08
9 -262.8626623503 0.036551 0.117E-09
10 -262.8626623504 0.036551 0.853E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.119678 GB ] [ VIRT MEM : 8.908947 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 57.285656 s ] [ CPU TIME: 3640.450887 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.116493 GB ] [ VIRT MEM : 8.904358 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 57.286537 s ] [ CPU TIME: 3640.515810 s ] <<<<< ..
* Energy of state 1 -262.8626623504458
* S^2 of state 1 0.3655102952063299E-01
* Saved determinants 10240
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.114799 GB ] [ VIRT MEM : 8.900452 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 57.583504 s ] [ CPU TIME: 3654.395926 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 2.114799 GB ] [ VIRT MEM : 8.900452 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 57.583932 s ] [ CPU TIME: 3654.426381 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 100
* pt2_n_tasks_max 2
* PT2 Energy denominator -262.8626623504458
.. >>>>> [ RES MEM : 2.109226 GB ] [ VIRT MEM : 8.895863 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 57.594016 s ] [ CPU TIME: 3655.139953 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 2.109226 GB ] [ VIRT MEM : 8.895863 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 57.594418 s ] [ CPU TIME: 3655.169047 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 100
* pt2_n_tasks_max 2
* Number of tasks 10601
* Number of fragmented tasks 361
* Number of threads for PT2 72
* Memory (Gb) 0.1167822659015656
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.2485478879 0.316E-03 1.6179438191 0.0994011410 7.8483
6 -263.2484361827 0.578E-03 1.6166940548 0.0994226183 9.1014
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.269989 GB ] [ VIRT MEM : 9.044720 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 67.614050 s ] [ CPU TIME: 4367.648940 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 2.269989 GB ] [ VIRT MEM : 9.044720 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 67.614447 s ] [ CPU TIME: 4367.678141 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 0.6202905137049839
Summary at N_det = 10240
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.86266235
# PT2 -0.38577383 0.00057811
# rPT2 -0.35088766 0.00052583
#
# E+PT2 -263.24843618 0.00057811
# E+rPT2 -263.21355001 0.00052583
# ============ =============================
N_det = 10240
N_states = 1
* State 1
< S^2 > = 3.655102952063299E-002
E = -262.862662350446
Variance = 1.61669405475150
PT norm = 0.315313523798013
PT2 = -0.385773832247272
rPT2 = -0.350887662150628
E+PT2 = -263.248436182693 +/- 5.781130394262960E-004
E+rPT2 = -263.213550012596 +/- 5.258333145133153E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.082044377177
Ven = -1032.01936458799
Vee = 297.066096656430
Vecp = 0.000000000000000E+000
T = 263.008561203936
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4118 -263.28622079
-0.4657 -263.30314287
-0.5124 -263.31877349
-0.4926 -263.40197752
-0.5961 -263.31996339
-0.6238 -263.29444805
-0.6434 -263.28382449
=========== ===================
* Number of unique alpha determinants 3426
* Number of unique beta determinants 3426
.. >>>>> [ RES MEM : 2.271122 GB ] [ VIRT MEM : 9.044720 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 67.704947 s ] [ CPU TIME: 4374.123165 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) 0.3740615770220757E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -262.8626690041 0.036556 0.217E-01
2 -262.9330888801 0.028433 0.123E-02
3 -262.9342002994 0.027335 0.225E-03
4 -262.9343960028 0.027378 0.581E-04
5 -262.9344601010 0.027469 0.157E-04
6 -262.9344809934 0.027426 0.111E-05
7 -262.9344825508 0.027438 0.924E-07
8 -262.9344827142 0.027447 0.880E-08
9 -262.9344827280 0.027448 0.492E-09
10 -262.9344827287 0.027448 0.274E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.298210 GB ] [ VIRT MEM : 9.163841 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 68.130822 s ] [ CPU TIME: 4404.667491 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.288151 GB ] [ VIRT MEM : 9.149971 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 68.132551 s ] [ CPU TIME: 4404.792070 s ] <<<<< ..
* Energy of state 1 -262.9344827287357
* S^2 of state 1 0.2744823602951708E-01
* Saved determinants 20480
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.291241 GB ] [ VIRT MEM : 9.149971 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 68.537989 s ] [ CPU TIME: 4422.924030 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 2.291241 GB ] [ VIRT MEM : 9.149971 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 68.538416 s ] [ CPU TIME: 4422.955112 s ] <<<<< ..
* Number of selectors 20480
* Number of comb teeth 100
* pt2_n_tasks_max 3
* PT2 Energy denominator -262.9344827287357
.. >>>>> [ RES MEM : 2.282276 GB ] [ VIRT MEM : 9.141922 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 68.551396 s ] [ CPU TIME: 4423.886698 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 2.282276 GB ] [ VIRT MEM : 9.141922 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 68.551826 s ] [ CPU TIME: 4423.917637 s ] <<<<< ..
* Number of selectors 20480
* Number of comb teeth 100
* pt2_n_tasks_max 3
* Number of tasks 21396
* Number of fragmented tasks 458
* Number of threads for PT2 72
* Memory (Gb) 0.2277225911617279
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.2450164152 0.171E-02 1.4034149552 0.0739196075 10.0759
6 -263.2451018461 0.566E-03 1.4051885171 0.0738726722 11.7572
7 -263.2455693025 0.681E-03 1.4082378093 0.0739350785 13.1256
8 -263.2457167080 0.571E-03 1.4087325359 0.0739728698 14.7392
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.511913 GB ] [ VIRT MEM : 9.344143 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 83.367626 s ] [ CPU TIME: 5479.743531 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 2.511913 GB ] [ VIRT MEM : 9.344143 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 83.368084 s ] [ CPU TIME: 5479.776483 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 0.6899986838730817
Summary at N_det = 20480
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.93448273
# PT2 -0.31123398 0.00057105
# rPT2 -0.28979687 0.00053172
#
# E+PT2 -263.24571671 0.00057105
# E+rPT2 -263.22427960 0.00053172
# ============ =============================
N_det = 20480
N_states = 1
* State 1
< S^2 > = 2.744823602951708E-002
E = -262.934482728736
Variance = 1.40873253593332
PT norm = 0.271979539307347
PT2 = -0.311233979218486
rPT2 = -0.289796872872509
E+PT2 = -263.245716707954 +/- 5.710528937485251E-004
E+rPT2 = -263.224279601608 +/- 5.317200367025030E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.082044377177
Ven = -1031.99254417080
Vee = 296.943057553240
Vecp = 0.000000000000000E+000
T = 263.032959511645
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3509 -263.27517764
-0.4118 -263.28005121
-0.4657 -263.29073287
-0.5124 -263.30250019
-0.4926 -263.35659565
-0.5961 -263.31751117
-0.6238 -263.30106614
=========== ===================
* Number of unique alpha determinants 6199
* Number of unique beta determinants 6198
.. >>>>> [ RES MEM : 2.515575 GB ] [ VIRT MEM : 9.344143 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 83.557452 s ] [ CPU TIME: 5493.227841 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) 0.7275867462158203E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -262.9344839861 0.027449 0.180E-01
2 -262.9983745380 0.019280 0.989E-03
3 -262.9996224448 0.018598 0.138E-03
4 -262.9998463642 0.018834 0.288E-04
5 -262.9999185056 0.018896 0.177E-04
6 -262.9999354534 0.018932 0.212E-05
7 -262.9999385165 0.018963 0.146E-06
8 -262.9999387715 0.018964 0.112E-07
9 -262.9999387899 0.018965 0.960E-09
10 -262.9999387916 0.018965 0.722E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.555901 GB ] [ VIRT MEM : 9.386990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 84.772762 s ] [ CPU TIME: 5580.496554 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.535873 GB ] [ VIRT MEM : 9.359150 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 84.775809 s ] [ CPU TIME: 5580.715888 s ] <<<<< ..
* Energy of state 1 -262.9999387916045
* S^2 of state 1 0.1896491360948896E-01
* Saved determinants 40960
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.523663 GB ] [ VIRT MEM : 9.344418 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 85.564461 s ] [ CPU TIME: 5614.698656 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 2.523663 GB ] [ VIRT MEM : 9.344418 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 85.564958 s ] [ CPU TIME: 5614.734517 s ] <<<<< ..
* Number of selectors 40960
* Number of comb teeth 100
* pt2_n_tasks_max 5
* PT2 Energy denominator -262.9999387916045
.. >>>>> [ RES MEM : 2.527767 GB ] [ VIRT MEM : 9.349323 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 85.582841 s ] [ CPU TIME: 5616.018309 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 2.527767 GB ] [ VIRT MEM : 9.349323 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 85.583303 s ] [ CPU TIME: 5616.051809 s ] <<<<< ..
* Number of selectors 40960
* Number of comb teeth 100
* pt2_n_tasks_max 5
* Number of tasks 52109
* Number of fragmented tasks 9436
* Number of threads for PT2 72
* Memory (Gb) 0.4496032416820526
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.2517054550 0.366E-02 1.2256301134 0.0553912504 11.2933
5 -263.2510634680 0.188E-02 1.2259334373 0.0551484857 13.8690
6 -263.2509263445 0.152E-02 1.2230490505 0.0551920485 15.7861
7 -263.2504641491 0.136E-02 1.2227384205 0.0550248810 17.2336
8 -263.2503906001 0.105E-02 1.2228469070 0.0549788738 18.8389
9 -263.2496222286 0.122E-02 1.2176023759 0.0548654029 20.6533
11 -263.2494255650 0.828E-03 1.2167763405 0.0548250175 22.7601
12 -263.2492851350 0.703E-03 1.2155005943 0.0548271488 24.3094
14 -263.2494733080 0.617E-03 1.2164727718 0.0548665776 27.1622
17 -263.2497640677 0.763E-03 1.2176357849 0.0549319806 28.8744
18 -263.2500024178 0.759E-03 1.2194484908 0.0549613496 30.3285
19 -263.2500663017 0.720E-03 1.2195607036 0.0549828161 31.7852
20 -263.2503874653 0.703E-03 1.2218002549 0.0550253342 33.2317
22 -263.2504515593 0.660E-03 1.2222553010 0.0550355996 34.7492
24 -263.2504600848 0.612E-03 1.2223671867 0.0550400139 37.2874
27 -263.2505151700 0.584E-03 1.2227699931 0.0550449211 39.9503
28 -263.2506060686 0.563E-03 1.2235147683 0.0550505340 42.6894
30 -263.2508710162 0.556E-03 1.2249912323 0.0551030600 44.5212
32 -263.2509128300 0.540E-03 1.2253564659 0.0551077374 47.1172
34 -263.2508633062 0.505E-03 1.2250193902 0.0550967915 49.2822
35 -263.2509975028 0.508E-03 1.2257462166 0.0551210630 50.9567
38 -263.2510498980 0.468E-03 1.2259126652 0.0551372187 52.4782
40 -263.2511224765 0.451E-03 1.2257945025 0.0551706496 54.3534
41 -263.2511600212 0.442E-03 1.2256719023 0.0551905343 55.9156
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.812634 GB ] [ VIRT MEM : 9.574963 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 142.111114 s ] [ CPU TIME: 9649.217233 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 2.812634 GB ] [ VIRT MEM : 9.574963 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 142.111576 s ] [ CPU TIME: 9649.250825 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 0.7490567454618200
Summary at N_det = 40960
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.99993879
# PT2 -0.25115451 0.00045712
# rPT2 -0.23802086 0.00043321
#
# E+PT2 -263.25109330 0.00045712
# E+rPT2 -263.23795965 0.00043321
# ============ =============================
N_det = 40960
N_states = 1
* State 1
< S^2 > = 1.896491360948896E-002
E = -262.999938791605
Variance = 1.22526143879361
PT norm = 0.234901208743692
PT2 = -0.251154508601400
rPT2 = -0.238020856250289
E+PT2 = -263.251093300206 +/- 4.571155592383385E-004
E+rPT2 = -263.237959647855 +/- 4.332115613656649E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.082044377177
Ven = -1031.97556494034
Vee = 296.835777678900
Vecp = 0.000000000000000E+000
T = 263.057804092657
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2898 -263.30084854
-0.3509 -263.28825513
-0.4118 -263.28646147
-0.4657 -263.29142050
-0.5124 -263.29888562
-0.4926 -263.33653612
-0.5961 -263.31422353
=========== ===================
* Number of unique alpha determinants 11626
* Number of unique beta determinants 11628
.. >>>>> [ RES MEM : 2.816879 GB ] [ VIRT MEM : 9.574963 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 142.545181 s ] [ CPU TIME: 9680.187273 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) 0.1431180723011494
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -262.9999410461 0.018964 0.133E-01
2 -263.0509503010 0.011479 0.119E-02
3 -263.0523869805 0.011285 0.213E-03
4 -263.0528992801 0.011540 0.158E-03
5 -263.0531731169 0.011786 0.374E-04
6 -263.0532311926 0.011783 0.280E-05
7 -263.0532364800 0.011776 0.204E-06
8 -263.0532369136 0.011771 0.168E-07
9 -263.0532369495 0.011768 0.187E-08
10 -263.0532369532 0.011766 0.201E-09
11 -263.0532369536 0.011766 0.169E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.901611 GB ] [ VIRT MEM : 9.672455 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 146.514961 s ] [ CPU TIME: 9965.281925 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.857666 GB ] [ VIRT MEM : 9.616783 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 146.521068 s ] [ CPU TIME: 9965.721511 s ] <<<<< ..
* Energy of state 1 -263.0532369536448
* S^2 of state 1 0.1176607000675192E-01
* Saved determinants 81920
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.827526 GB ] [ VIRT MEM : 9.581589 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 147.651773 s ] [ CPU TIME: 10011.650431 s ] <<<<< ..
* Number of generators 81920
.. >>>>> [ RES MEM : 2.827526 GB ] [ VIRT MEM : 9.581589 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 147.652311 s ] [ CPU TIME: 10011.690348 s ] <<<<< ..
* Number of selectors 81920
* Number of comb teeth 100
* pt2_n_tasks_max 9
* PT2 Energy denominator -263.0532369536448
.. >>>>> [ RES MEM : 2.837200 GB ] [ VIRT MEM : 9.591377 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 147.680606 s ] [ CPU TIME: 10013.721171 s ] <<<<< ..
* Number of generators 81920
.. >>>>> [ RES MEM : 2.837200 GB ] [ VIRT MEM : 9.591377 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 147.681166 s ] [ CPU TIME: 10013.761498 s ] <<<<< ..
* Number of selectors 81920
* Number of comb teeth 100
* pt2_n_tasks_max 9
* Number of tasks 113082
* Number of fragmented tasks 13670
* Number of threads for PT2 72
* Memory (Gb) 0.8933645427227020
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.2587851754 0.200E-02 1.0751210911 0.0419078487 16.6075
4 -263.2589276390 0.126E-02 1.0788267325 0.0418460775 19.2283
5 -263.2587614726 0.921E-03 1.0761088315 0.0418789481 21.0704
6 -263.2591016992 0.856E-03 1.0763435210 0.0420098575 23.7656
7 -263.2589474345 0.734E-03 1.0727246158 0.0420854763 26.1463
8 -263.2589986204 0.635E-03 1.0743010265 0.0420509780 29.4562
9 -263.2585243769 0.742E-03 1.0720665412 0.0419689417 32.1505
11 -263.2577130904 0.886E-03 1.0674821181 0.0418326404 33.2758
12 -263.2579974914 0.858E-03 1.0695215769 0.0418792546 36.8783
14 -263.2577123871 0.852E-03 1.0668384509 0.0418583937 41.1473
16 -263.2575947293 0.795E-03 1.0668189242 0.0418289634 43.3928
18 -263.2576118482 0.794E-03 1.0671893965 0.0418232934 46.8382
20 -263.2576248078 0.712E-03 1.0670156359 0.0418298186 49.8778
21 -263.2574573937 0.693E-03 1.0661455489 0.0417964343 51.0259
22 -263.2573630909 0.667E-03 1.0658445742 0.0417668870 52.2343
23 -263.2573344525 0.637E-03 1.0653879168 0.0417692769 54.4283
24 -263.2574061475 0.613E-03 1.0653615618 0.0417952491 55.6457
25 -263.2574444289 0.589E-03 1.0659663418 0.0417878798 57.6382
26 -263.2574998047 0.568E-03 1.0662063672 0.0417993057 58.8452
27 -263.2575186325 0.547E-03 1.0662867777 0.0418042758 61.1945
29 -263.2576714288 0.522E-03 1.0672517953 0.0418262395 69.3877
32 -263.2577725066 0.492E-03 1.0665601309 0.0418853598 71.5673
34 -263.2576645217 0.494E-03 1.0658724836 0.0418686537 73.8873
35 -263.2576619331 0.480E-03 1.0655039168 0.0418779481 75.5695
36 -263.2577347861 0.472E-03 1.0660134735 0.0418872267 77.2167
37 -263.2577124894 0.440E-03 1.0663981881 0.0418639692 78.8672
39 -263.2578569892 0.430E-03 1.0670194485 0.0418958892 82.3042
41 -263.2577902666 0.413E-03 1.0668517269 0.0418757158 84.7492
42 -263.2579352782 0.394E-03 1.0676186841 0.0419047007 86.9092
43 -263.2579324373 0.385E-03 1.0676156698 0.0419049917 88.6024
45 -263.2579223927 0.377E-03 1.0679328927 0.0418864985 89.8722
46 -263.2579453061 0.369E-03 1.0677824246 0.0418986003 90.8902
47 -263.2579146439 0.355E-03 1.0674098470 0.0419003552 92.8122
48 -263.2579770352 0.353E-03 1.0676028710 0.0419172778 95.4039
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.378162 GB ] [ VIRT MEM : 10.015438 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 243.406479 s ] [ CPU TIME: 16847.946264 s ] <<<<< ..
* Number of generators 81920
.. >>>>> [ RES MEM : 3.378162 GB ] [ VIRT MEM : 10.015438 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 243.407065 s ] [ CPU TIME: 16847.988173 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 0.7953699580937734
Summary at N_det = 81920
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.05323695
# PT2 -0.20474008 0.00035277
# rPT2 -0.19650320 0.00033858
#
# E+PT2 -263.25797704 0.00035277
# E+rPT2 -263.24974016 0.00033858
# ============ =============================
N_det = 81920
N_states = 1
* State 1
< S^2 > = 1.176607000675192E-002
E = -263.053236953645
Variance = 1.06760287096236
PT norm = 0.204737094265387
PT2 = -0.204740081589145
rPT2 = -0.196503202276954
E+PT2 = -263.257977035234 +/- 3.527718785792967E-004
E+rPT2 = -263.249740155922 +/- 3.385795457149219E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.082044377177
Ven = -1031.99678993012
Vee = 296.768743923111
Vecp = 0.000000000000000E+000
T = 263.092764676190
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2380 -263.30549734
-0.2898 -263.30313234
-0.3509 -263.29464239
-0.4118 -263.29161163
-0.4657 -263.29392415
-0.5124 -263.29880091
-0.4926 -263.32668266
=========== ===================
* Number of unique beta determinants 22409
* Number of unique alpha determinants 22363
.. >>>>> [ RES MEM : 3.370758 GB ] [ VIRT MEM : 10.005802 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 244.753970 s ] [ CPU TIME: 16944.214362 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) 0.2836093977093697
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -263.0532381143 0.011766 0.873E-02
2 -263.0890009552 0.006451 0.119E-02
3 -263.0903587236 0.006549 0.270E-03
4 -263.0910037126 0.006986 0.193E-03
5 -263.0914552872 0.007243 0.550E-04
6 -263.0915476553 0.007120 0.589E-05
7 -263.0915596306 0.006987 0.866E-06
8 -263.0915612993 0.006934 0.104E-06
9 -263.0915615084 0.006916 0.105E-07
10 -263.0915615291 0.006912 0.107E-08
11 -263.0915615312 0.006912 0.119E-09
12 -263.0915615314 0.006912 0.108E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.577496 GB ] [ VIRT MEM : 10.229469 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 258.679817 s ] [ CPU TIME: 17928.385920 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.482357 GB ] [ VIRT MEM : 10.118622 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 258.705079 s ] [ CPU TIME: 17930.200768 s ] <<<<< ..
* Energy of state 1 -263.0915615314389
* S^2 of state 1 0.6912061196185844E-02
* Saved determinants 163840
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.412331 GB ] [ VIRT MEM : 10.044888 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 260.852508 s ] [ CPU TIME: 17994.672347 s ] <<<<< ..
* Number of generators 163840
.. >>>>> [ RES MEM : 3.412331 GB ] [ VIRT MEM : 10.044888 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 260.853309 s ] [ CPU TIME: 17994.730161 s ] <<<<< ..
* Number of selectors 163840
* Number of comb teeth 100
* pt2_n_tasks_max 17
* PT2 Energy denominator -263.0915615314389
.. >>>>> [ RES MEM : 3.426262 GB ] [ VIRT MEM : 10.061882 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 260.912237 s ] [ CPU TIME: 17998.961510 s ] <<<<< ..
* Number of generators 163840
.. >>>>> [ RES MEM : 3.426262 GB ] [ VIRT MEM : 10.061882 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 260.913003 s ] [ CPU TIME: 17999.016860 s ] <<<<< ..
* Number of selectors 163840
* Number of comb teeth 100
* pt2_n_tasks_max 17
* Number of tasks 230381
* Number of fragmented tasks 18848
* Number of threads for PT2 72
* Memory (Gb) 1.780887144804001
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.2619941761 0.418E-02 0.9341455102 0.0331015521 32.9247
5 -263.2625797596 0.223E-02 0.9437179626 0.0329698532 36.7257
6 -263.2626886183 0.180E-02 0.9429491792 0.0330346261 39.7737
7 -263.2634888404 0.155E-02 0.9497899231 0.0331069085 42.7560
8 -263.2628449641 0.150E-02 0.9454840875 0.0329979904 46.8727
9 -263.2627929399 0.129E-02 0.9448157284 0.0329947352 50.6987
10 -263.2632104950 0.123E-02 0.9471776406 0.0330689643 54.3920
12 -263.2634596225 0.980E-03 0.9502104439 0.0330600403 55.9390
13 -263.2633519711 0.906E-03 0.9486326553 0.0330762884 61.0499
15 -263.2633088094 0.853E-03 0.9480641152 0.0330900899 65.7188
17 -263.2633464966 0.745E-03 0.9487062788 0.0330823578 69.7859
18 -263.2632823807 0.705E-03 0.9482828230 0.0330702274 75.5157
19 -263.2632333471 0.668E-03 0.9475614530 0.0330710765 76.9787
21 -263.2630187622 0.608E-03 0.9460602055 0.0330436861 81.5119
24 -263.2631313564 0.567E-03 0.9466711726 0.0330676613 85.8448
25 -263.2630909659 0.545E-03 0.9465957816 0.0330550340 89.5773
26 -263.2629948122 0.533E-03 0.9460144853 0.0330389308 92.5847
27 -263.2630633981 0.518E-03 0.9464594714 0.0330494812 95.2368
28 -263.2629613684 0.509E-03 0.9458648219 0.0330323585 100.1549
30 -263.2630094357 0.496E-03 0.9470526065 0.0330138537 103.4717
31 -263.2630669632 0.489E-03 0.9471162908 0.0330360786 104.6799
32 -263.2632586748 0.511E-03 0.9475353740 0.0330971131 110.8282
34 -263.2632616318 0.481E-03 0.9471267407 0.0331124759 113.2151
35 -263.2633565662 0.477E-03 0.9477100692 0.0331280725 116.4387
37 -263.2634714861 0.467E-03 0.9483865659 0.0331422732 118.0278
38 -263.2635144607 0.457E-03 0.9486965584 0.0331482026 122.8799
40 -263.2635227919 0.434E-03 0.9487186686 0.0331515959 126.6523
41 -263.2635242634 0.431E-03 0.9486637902 0.0331514438 129.7557
42 -263.2635382819 0.421E-03 0.9490414041 0.0331457823 133.3325
43 -263.2635296881 0.411E-03 0.9490758362 0.0331431336 134.9787
44 -263.2635691868 0.403E-03 0.9493963373 0.0331478807 137.2209
46 -263.2633990487 0.372E-03 0.9488129723 0.0331046739 140.1157
47 -263.2635081719 0.380E-03 0.9495011489 0.0331239930 144.3898
50 -263.2635957493 0.350E-03 0.9499580032 0.0331433571 146.4697
51 -263.2636304469 0.345E-03 0.9500113947 0.0331534770 149.3147
52 -263.2635528699 0.347E-03 0.9496951702 0.0331370235 150.7477
53 -263.2635532440 0.324E-03 0.9496277795 0.0331401047 154.6734
56 -263.2634234458 0.322E-03 0.9491444561 0.0331121337 156.1828
58 -263.2635492910 0.315E-03 0.9499496382 0.0331320859 158.0316
60 -263.2635993613 0.316E-03 0.9499580156 0.0331486172 163.5716
62 -263.2636030513 0.310E-03 0.9498934175 0.0331536392 164.9660
63 -263.2635514503 0.309E-03 0.9495074581 0.0331464657 168.8754
67 -263.2635909600 0.294E-03 0.9498341141 0.0331514919 171.9005
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.339188 GB ] [ VIRT MEM : 10.704784 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 433.431961 s ] [ CPU TIME: 30318.617034 s ] <<<<< ..
* Number of generators 163840
.. >>>>> [ RES MEM : 4.339188 GB ] [ VIRT MEM : 10.704784 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 433.432741 s ] [ CPU TIME: 30318.673607 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 0.8280955531256031
Summary at N_det = 163840
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.09156153
# PT2 -0.17202943 0.00029356
# rPT2 -0.16650939 0.00028414
#
# E+PT2 -263.26359096 0.00029356
# E+rPT2 -263.25807093 0.00028414
# ============ =============================
N_det = 163840
N_states = 1
* State 1
< S^2 > = 6.912061196185844E-003
E = -263.091561531439
Variance = 0.949834114075057
PT norm = 0.182075511470541
PT2 = -0.172029428552261
rPT2 = -0.166509393738260
E+PT2 = -263.263590959991 +/- 2.935592847418982E-004
E+rPT2 = -263.258070925177 +/- 2.841396320383707E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.082044377177
Ven = -1031.98666191155
Vee = 296.699616263035
Vecp = 0.000000000000000E+000
T = 263.113439739899
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1965 -263.30431885
-0.2380 -263.30496459
-0.2898 -263.30368189
-0.3509 -263.29761163
-0.4118 -263.29466253
-0.4657 -263.29582748
-0.5124 -263.29927273
=========== ===================
* Number of unique beta determinants 45009
* Number of unique alpha determinants 45018
.. >>>>> [ RES MEM : 4.364780 GB ] [ VIRT MEM : 10.737564 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 436.984492 s ] [ CPU TIME: 30573.497802 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) 0.5676850490272045
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -263.0915617154 0.006912 0.448E-02
2 -263.1110834027 0.004206 0.485E-03
3 -263.1118235011 0.004396 0.122E-03
4 -263.1120622231 0.004726 0.608E-04
5 -263.1121937076 0.004972 0.173E-04
6 -263.1122366233 0.004921 0.357E-05
7 -263.1122458252 0.004807 0.793E-06
8 -263.1122474140 0.004763 0.859E-07
9 -263.1122476007 0.004747 0.862E-08
10 -263.1122476206 0.004743 0.112E-08
11 -263.1122476231 0.004742 0.152E-09
12 -263.1122476234 0.004742 0.193E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.700462 GB ] [ VIRT MEM : 11.101982 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 478.289854 s ] [ CPU TIME: 33452.044339 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.363716 GB ] [ VIRT MEM : 10.734295 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 478.339653 s ] [ CPU TIME: 33455.621436 s ] <<<<< ..
* Energy of state 1 -263.1122476233973
* S^2 of state 1 0.4741557859710351E-02
* Saved determinants 327680
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.370895 GB ] [ VIRT MEM : 10.734295 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 482.477613 s ] [ CPU TIME: 33551.866695 s ] <<<<< ..
* Number of generators 327679
.. >>>>> [ RES MEM : 4.370895 GB ] [ VIRT MEM : 10.734295 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 482.478744 s ] [ CPU TIME: 33551.948252 s ] <<<<< ..
* Number of selectors 327679
* Number of comb teeth 100
* pt2_n_tasks_max 33
* PT2 Energy denominator -263.1122476233973
.. >>>>> [ RES MEM : 4.398491 GB ] [ VIRT MEM : 10.764084 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 482.606643 s ] [ CPU TIME: 33561.132213 s ] <<<<< ..
* Number of generators 327679
.. >>>>> [ RES MEM : 4.398491 GB ] [ VIRT MEM : 10.764084 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 482.607754 s ] [ CPU TIME: 33561.213279 s ] <<<<< ..
* Number of selectors 327679
* Number of comb teeth 100
* pt2_n_tasks_max 33
* Number of tasks 443203
* Number of fragmented tasks 22665
* Number of threads for PT2 72
* Memory (Gb) 3.555932321883738
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.2643115396 0.104E-02 0.8660651841 0.0283498601 56.4353
4 -263.2650139479 0.104E-02 0.8693863263 0.0284920739 62.1824
6 -263.2657368935 0.932E-03 0.8723317273 0.0286300051 77.8359
8 -263.2662207365 0.731E-03 0.8765652129 0.0286859070 81.3975
9 -263.2658922934 0.738E-03 0.8740621248 0.0286550841 96.8849
13 -263.2666207733 0.916E-03 0.8782098245 0.0288165994 106.7918
14 -263.2668114275 0.869E-03 0.8789785427 0.0288648883 113.8054
15 -263.2667466002 0.810E-03 0.8786480333 0.0288555651 116.2859
17 -263.2669797642 0.745E-03 0.8813273042 0.0288517471 126.0387
20 -263.2670634009 0.681E-03 0.8824904073 0.0288370061 135.4651
22 -263.2669555339 0.633E-03 0.8824843617 0.0287990941 143.1802
25 -263.2669131107 0.576E-03 0.8815293290 0.0288189405 146.5926
26 -263.2668908881 0.554E-03 0.8813300268 0.0288180523 153.0785
27 -263.2670480005 0.556E-03 0.8825234736 0.0288394984 163.2419
28 -263.2670779219 0.536E-03 0.8830509579 0.0288356967 168.6670
29 -263.2671547019 0.523E-03 0.8830415827 0.0288636691 171.6029
30 -263.2670880713 0.510E-03 0.8826915884 0.0288498415 179.7141
33 -263.2671206402 0.465E-03 0.8831564543 0.0288449785 187.6769
37 -263.2670305609 0.433E-03 0.8824426705 0.0288324616 202.2539
41 -263.2669910499 0.367E-03 0.8818457184 0.0288379819 222.0579
45 -263.2668978532 0.389E-03 0.8816632603 0.0288133293 230.2600
48 -263.2667614972 0.355E-03 0.8811812501 0.0287725915 236.3469
49 -263.2666780308 0.370E-03 0.8806359379 0.0287585611 238.1712
51 -263.2666626893 0.359E-03 0.8806077979 0.0287566515 244.0961
52 -263.2668198303 0.386E-03 0.8817358026 0.0287794327 248.5207
55 -263.2667812657 0.380E-03 0.8814778183 0.0287748305 249.7142
58 -263.2667688280 0.364E-03 0.8815307186 0.0287684957 259.7620
61 -263.2667764120 0.336E-03 0.8817798082 0.0287621597 267.7619
67 -263.2667916876 0.330E-03 0.8811866439 0.0287885663 273.8619
68 -263.2667308438 0.331E-03 0.8808258241 0.0287788038 278.3310
69 -263.2667561294 0.327E-03 0.8808253315 0.0287880840 285.6292
71 -263.2667187094 0.320E-03 0.8803985650 0.0287877800 290.5649
75 -263.2667209765 0.311E-03 0.8805326926 0.0287834056 293.0012
76 -263.2666805478 0.310E-03 0.8803845933 0.0287733434 303.1539
83 -263.2666436194 0.306E-03 0.8800822003 0.0287681249 312.7259
84 -263.2666191297 0.303E-03 0.8800029816 0.0287620460 314.0419
86 -263.2667161686 0.299E-03 0.8803650577 0.0287855982 324.2407
87 -263.2667507851 0.298E-03 0.8805527762 0.0287924064 329.0785
92 -263.2666921729 0.288E-03 0.8800743195 0.0287882546 338.6888
97 -263.2665811211 0.274E-03 0.8792581804 0.0287753843 342.1381
100 -263.2665876841 0.271E-03 0.8792250649 0.0287788825 351.6185
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.146904 GB ] [ VIRT MEM : 11.103046 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 835.441689 s ] [ CPU TIME: 58793.877988 s ] <<<<< ..
* Number of generators 327679
.. >>>>> [ RES MEM : 5.146904 GB ] [ VIRT MEM : 11.103046 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 835.442826 s ] [ CPU TIME: 58793.959839 s ] <<<<< ..
* Number of selectors 327679
* Number of comb teeth 100
* pt2_n_tasks_max 33
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8457540842080004
Summary at N_det = 327680
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.11224762
# PT2 -0.15437708 0.00026660
# rPT2 -0.15005829 0.00025914
#
# E+PT2 -263.26662471 0.00026660
# E+rPT2 -263.26230591 0.00025914
# ============ =============================
N_det = 327680
N_states = 1
* State 1
< S^2 > = 4.741557859710351E-003
E = -263.112247623397
Variance = 0.879583665638415
PT norm = 0.169648982533097
PT2 = -0.154377081838644
rPT2 = -0.150058287682654
E+PT2 = -263.266624705236 +/- 2.666026503138245E-004
E+rPT2 = -263.262305911080 +/- 2.591442766068378E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.082044377177
Ven = -1031.96784016977
Vee = 296.648215656970
Vecp = 0.000000000000000E+000
T = 263.125332512222
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1665 -263.30093521
-0.1965 -263.30312669
-0.2380 -263.30416897
-0.2898 -263.30349791
-0.3509 -263.29880845
-0.4118 -263.29618789
-0.4657 -263.29687923
=========== ===================
* Number of unique beta determinants 92631
* Number of unique alpha determinants 94703
.. >>>>> [ RES MEM : 4.547489 GB ] [ VIRT MEM : 10.520638 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 845.861678 s ] [ CPU TIME: 59537.596692 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) 1.149032562971115
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -263.1122476642 0.004742 0.173E-02
2 -263.1198001038 0.004655 0.164E-03
3 -263.1201013020 0.004769 0.371E-04
4 -263.1201683788 0.004977 0.137E-04
5 -263.1201915486 0.005136 0.335E-05
6 -263.1201982933 0.005196 0.753E-06
7 -263.1202000273 0.005205 0.161E-06
8 -263.1202004000 0.005197 0.334E-07
9 -263.1202004706 0.005187 0.588E-08
10 -263.1202004832 0.005181 0.974E-09
11 -263.1202004854 0.005178 0.154E-09
12 -263.1202004858 0.005177 0.252E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 5.200790 GB ] [ VIRT MEM : 11.233994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 964.169654 s ] [ CPU TIME: 67786.178304 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.527023 GB ] [ VIRT MEM : 10.500095 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 964.253647 s ] [ CPU TIME: 67792.197365 s ] <<<<< ..
* Energy of state 1 -263.1202004857950
* S^2 of state 1 0.5177095384316673E-02
* Saved determinants 655360
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.501312 GB ] [ VIRT MEM : 10.471546 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 972.119288 s ] [ CPU TIME: 67930.536315 s ] <<<<< ..
* Number of generators 655352
.. >>>>> [ RES MEM : 4.501312 GB ] [ VIRT MEM : 10.471546 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 972.121152 s ] [ CPU TIME: 67930.670511 s ] <<<<< ..
* Number of selectors 655352
* Number of comb teeth 100
* pt2_n_tasks_max 66
* PT2 Energy denominator -263.1202004857950
.. >>>>> [ RES MEM : 4.564640 GB ] [ VIRT MEM : 10.535267 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 972.411107 s ] [ CPU TIME: 67951.495511 s ] <<<<< ..
* Number of generators 655352
.. >>>>> [ RES MEM : 4.564640 GB ] [ VIRT MEM : 10.535267 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 972.412925 s ] [ CPU TIME: 67951.626856 s ] <<<<< ..
* Number of selectors 655352
* Number of comb teeth 100
* pt2_n_tasks_max 66
* Number of tasks 877685
* Number of fragmented tasks 24197
* Number of threads for PT2 72
* Memory (Gb) 7.106059316694736
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.2682486612 0.287E-02 0.8539939307 0.0272992793 102.9136
4 -263.2685669964 0.196E-02 0.8543566368 0.0274079561 119.8777
5 -263.2671215167 0.197E-02 0.8488531659 0.0270201220 124.9168
6 -263.2663993377 0.176E-02 0.8435058483 0.0269180636 139.4185
7 -263.2662145432 0.148E-02 0.8407156752 0.0269426895 145.8535
9 -263.2655809082 0.167E-02 0.8372000074 0.0268012499 164.2040
11 -263.2661114267 0.136E-02 0.8410447486 0.0268807976 175.3469
12 -263.2663756446 0.127E-02 0.8420141267 0.0269514023 183.4628
14 -263.2668390778 0.112E-02 0.8445645049 0.0270359762 199.7905
17 -263.2664163549 0.103E-02 0.8414684701 0.0269744183 203.7005
18 -263.2668040415 0.102E-02 0.8459143950 0.0269550145 218.1766
19 -263.2671943165 0.104E-02 0.8493878056 0.0269899314 225.9819
20 -263.2670947821 0.993E-03 0.8484971054 0.0269806585 238.0193
22 -263.2669198736 0.964E-03 0.8486370604 0.0269120097 244.9056
24 -263.2675815758 0.999E-03 0.8527354732 0.0270270068 250.3545
25 -263.2677640520 0.976E-03 0.8538015135 0.0270592446 267.6715
27 -263.2675563527 0.928E-03 0.8524211347 0.0270301467 277.6410
28 -263.2675947730 0.881E-03 0.8527973615 0.0270307214 279.9005
29 -263.2675855115 0.850E-03 0.8527179062 0.0270307749 301.6178
30 -263.2676843095 0.827E-03 0.8532031943 0.0270529068 304.1025
33 -263.2679261318 0.770E-03 0.8543786736 0.0271025936 321.0383
34 -263.2678810473 0.748E-03 0.8539772133 0.0270971226 332.5019
35 -263.2680148776 0.739E-03 0.8541666194 0.0271417075 354.0775
41 -263.2681875208 0.631E-03 0.8544892337 0.0271931524 356.8425
42 -263.2683668906 0.641E-03 0.8554879959 0.0272305667 373.1236
43 -263.2684597140 0.633E-03 0.8560945025 0.0272426839 385.0125
48 -263.2683204071 0.586E-03 0.8549332605 0.0272333774 390.7488
49 -263.2683189053 0.574E-03 0.8548613663 0.0272353550 407.5135
50 -263.2682778096 0.560E-03 0.8546594943 0.0272271666 423.8815
54 -263.2681969276 0.536E-03 0.8543327253 0.0272056909 428.7588
55 -263.2683357980 0.544E-03 0.8551118333 0.0272325573 435.8605
58 -263.2684881132 0.540E-03 0.8560531675 0.0272586730 438.9555
59 -263.2684727648 0.531E-03 0.8558883632 0.0272576335 456.6145
62 -263.2684179864 0.512E-03 0.8557144535 0.0272475259 459.7685
63 -263.2683996633 0.497E-03 0.8555282992 0.0272497859 463.0315
65 -263.2683797267 0.489E-03 0.8552184936 0.0272488480 466.9345
68 -263.2683246667 0.469E-03 0.8551350605 0.0272314022 470.7175
69 -263.2683240138 0.462E-03 0.8550873677 0.0272335021 486.5725
71 -263.2682030818 0.457E-03 0.8543563125 0.0272125215 496.6121
74 -263.2683558917 0.448E-03 0.8554655940 0.0272353845 505.7865
77 -263.2683817249 0.423E-03 0.8557703490 0.0272340108 513.9897
79 -263.2683560258 0.414E-03 0.8557152970 0.0272252297 524.1350
82 -263.2682598894 0.405E-03 0.8550942032 0.0272099797 539.3955
85 -263.2682182223 0.398E-03 0.8548654503 0.0272015312 546.1845
86 -263.2682486283 0.391E-03 0.8550134902 0.0272077333 551.0555
91 -263.2682659579 0.380E-03 0.8551435647 0.0272094919 569.6665
94 -263.2682963589 0.370E-03 0.8552845824 0.0272162208 582.3625
97 -263.2684060840 0.367E-03 0.8558118794 0.0272403129 590.4432
103 -263.2684149938 0.346E-03 0.8555615391 0.0272509883 612.1075
105 -263.2684047878 0.340E-03 0.8553073763 0.0272551002 616.9545
109 -263.2683372990 0.337E-03 0.8549215941 0.0272421876 619.6995
111 -263.2683876952 0.333E-03 0.8550713972 0.0272553095 626.4455
112 -263.2683462778 0.332E-03 0.8547059928 0.0272512025 633.1715
113 -263.2683500781 0.329E-03 0.8546733307 0.0272528815 638.4105
115 -263.2683767674 0.326E-03 0.8547718111 0.0272596317 654.8655
120 -263.2684693364 0.317E-03 0.8554534294 0.0272729281 661.2658
121 -263.2685001289 0.316E-03 0.8556378716 0.0272784638 662.4209
124 -263.2684675987 0.316E-03 0.8553802491 0.0272741129 670.4955
125 -263.2684706356 0.313E-03 0.8553607891 0.0272756128 690.1716
134 -263.2682775703 0.300E-03 0.8544108240 0.0272372058 692.5345
135 -263.2682886786 0.298E-03 0.8544877398 0.0272387982 714.2914
137 -263.2682965022 0.295E-03 0.8546052461 0.0272381100 729.3695
138 -263.2682926022 0.293E-03 0.8546179092 0.0272362836 732.3135
142 -263.2683888455 0.282E-03 0.8548850345 0.0272633730 734.0416
143 -263.2684153204 0.281E-03 0.8549782724 0.0272699226 737.8258
144 -263.2683871321 0.281E-03 0.8547536584 0.0272665335 740.0018
145 -263.2683834334 0.279E-03 0.8548077727 0.0272640909 741.6341
148 -263.2683598270 0.276E-03 0.8546488430 0.0272602284 746.7326
150 -263.2683426145 0.273E-03 0.8544983602 0.0272585727 753.5257
152 -263.2683091806 0.259E-03 0.8544927305 0.0272459002 759.5619
153 -263.2683264203 0.258E-03 0.8546065809 0.0272483744 766.7347
154 -263.2683308242 0.256E-03 0.8547029553 0.0272471387 771.2764
155 -263.2683163907 0.255E-03 0.8546043054 0.0272448118 772.4837
157 -263.2682816060 0.253E-03 0.8544189298 0.0272390310 780.7453
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.555752 GB ] [ VIRT MEM : 10.874123 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1755.717561 s ] [ CPU TIME: 123984.503686 s ] <<<<< ..
* Number of generators 655352
.. >>>>> [ RES MEM : 5.555752 GB ] [ VIRT MEM : 10.874123 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1755.719389 s ] [ CPU TIME: 123984.633588 s ] <<<<< ..
* Number of selectors 655352
* 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 0.8521247321775248
Summary at N_det = 655360
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.12020049
# PT2 -0.14809267 0.00025040
# rPT2 -0.14416518 0.00024376
#
# E+PT2 -263.26829316 0.00025040
# E+rPT2 -263.26436567 0.00024376
# ============ =============================
N_det = 655360
N_states = 1
* State 1
< S^2 > = 5.177095384316673E-003
E = -263.120200485795
Variance = 0.854425300165069
PT norm = 0.165054443740110
PT2 = -0.148092671748613
rPT2 = -0.144165184051198
E+PT2 = -263.268293157544 +/- 2.503972665289855E-004
E+rPT2 = -263.264365669846 +/- 2.437566125915078E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.082044377177
Ven = -1031.96300395593
Vee = 296.628021455634
Vecp = 0.000000000000000E+000
T = 263.132737637323
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1501 -263.31475431
-0.1665 -263.30404106
-0.1965 -263.30396088
-0.2380 -263.30446126
-0.2898 -263.30379122
-0.3509 -263.29970054
-0.4118 -263.29726819
=========== ===================
* Number of unique beta determinants 189249
* Number of unique alpha determinants 197106
.. >>>>> [ RES MEM : 5.824745 GB ] [ VIRT MEM : 11.471878 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1779.414300 s ] [ CPU TIME: 125662.553251 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) 2.320687543600798
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -263.1202004893 0.005177 0.745E-03
2 -263.1233888883 0.005676 0.648E-04
3 -263.1235038989 0.005829 0.147E-04
4 -263.1235334641 0.006014 0.537E-05
5 -263.1235445712 0.006126 0.209E-05
6 -263.1235479701 0.006177 0.294E-06
7 -263.1235486912 0.006189 0.521E-07
8 -263.1235488466 0.006186 0.116E-07
9 -263.1235488733 0.006184 0.209E-08
10 -263.1235488778 0.006182 0.338E-09
11 -263.1235488787 0.006181 0.552E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 6.746674 GB ] [ VIRT MEM : 12.560101 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2026.867225 s ] [ CPU TIME: 142783.675234 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.457764 GB ] [ VIRT MEM : 11.093781 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2027.033584 s ] [ CPU TIME: 142790.225553 s ] <<<<< ..
* Energy of state 1 -263.1235488786523
* S^2 of state 1 0.6181369592325483E-02
* Saved determinants 1310720
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.458447 GB ] [ VIRT MEM : 11.097206 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2042.896014 s ] [ CPU TIME: 143037.499259 s ] <<<<< ..
* Number of generators 1310500
.. >>>>> [ RES MEM : 5.458447 GB ] [ VIRT MEM : 11.097206 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2042.899400 s ] [ CPU TIME: 143037.739279 s ] <<<<< ..
* Number of selectors 1310500
* Number of comb teeth 100
* pt2_n_tasks_max 132
* PT2 Energy denominator -263.1235488786523
.. >>>>> [ RES MEM : 5.613792 GB ] [ VIRT MEM : 11.255394 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2043.670504 s ] [ CPU TIME: 143092.067447 s ] <<<<< ..
* Number of generators 1310500
.. >>>>> [ RES MEM : 5.613792 GB ] [ VIRT MEM : 11.255394 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2043.673821 s ] [ CPU TIME: 143092.306083 s ] <<<<< ..
* Number of selectors 1310500
* Number of comb teeth 100
* pt2_n_tasks_max 132
* Number of tasks 1668914
* Number of fragmented tasks 24782
* Number of threads for PT2 72
* Memory (Gb) 14.20630794391036
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.2660762198 0.146E-02 0.8259561321 0.0261274643 209.6807
5 -263.2672398052 0.156E-02 0.8319275044 0.0263747117 269.5894
8 -263.2672903845 0.158E-02 0.8352007625 0.0262561540 285.8247
9 -263.2673612081 0.139E-02 0.8354185805 0.0262866155 291.0639
10 -263.2670829045 0.122E-02 0.8330466060 0.0262635410 314.7190
11 -263.2667611998 0.115E-02 0.8316955260 0.0261885081 335.3527
12 -263.2672566078 0.116E-02 0.8331238900 0.0263218032 344.7058
14 -263.2674014692 0.995E-03 0.8346071056 0.0263044123 370.2958
15 -263.2676084459 0.948E-03 0.8365445713 0.0263178481 396.9828
19 -263.2680582385 0.771E-03 0.8386450984 0.0264108729 405.8237
20 -263.2682112564 0.751E-03 0.8395597357 0.0264374699 438.6788
22 -263.2681957479 0.686E-03 0.8392022253 0.0264456145 461.3937
23 -263.2680719559 0.667E-03 0.8389240336 0.0264097413 470.0087
26 -263.2676964480 0.628E-03 0.8353949875 0.0263859989 472.2391
27 -263.2678936146 0.609E-03 0.8361637317 0.0264322840 492.6951
28 -263.2681054511 0.624E-03 0.8373959093 0.0264726922 520.8858
29 -263.2683521142 0.651E-03 0.8381049080 0.0265372141 533.0108
30 -263.2684165513 0.632E-03 0.8382483099 0.0265544046 538.2878
31 -263.2685199451 0.620E-03 0.8390876730 0.0265639453 545.7022
32 -263.2686476245 0.614E-03 0.8397086119 0.0265887692 570.5663
34 -263.2687966474 0.585E-03 0.8406277330 0.0266152233 590.6668
35 -263.2687402573 0.570E-03 0.8404971649 0.0266011126 615.2057
36 -263.2687474025 0.554E-03 0.8405309557 0.0266014568 623.4878
41 -263.2687753523 0.526E-03 0.8406292138 0.0266134134 638.6318
42 -263.2688445354 0.518E-03 0.8409657426 0.0266283343 684.9828
44 -263.2689716685 0.526E-03 0.8418519742 0.0266486213 691.9207
45 -263.2690567465 0.521E-03 0.8423930745 0.0266622163 705.0707
49 -263.2691401953 0.486E-03 0.8432529099 0.0266714907 709.5497
50 -263.2690350151 0.487E-03 0.8426399693 0.0266506572 782.5238
56 -263.2689173603 0.457E-03 0.8422487702 0.0266230995 793.2417
59 -263.2689732400 0.450E-03 0.8422932616 0.0266404509 805.6358
63 -263.2690149079 0.438E-03 0.8426832726 0.0266459765 850.0157
73 -263.2690283072 0.447E-03 0.8427239766 0.0266485224 860.3459
74 -263.2690414461 0.441E-03 0.8427914942 0.0266513318 901.8627
77 -263.2690232997 0.425E-03 0.8425576306 0.0266525678 917.6217
80 -263.2689858568 0.420E-03 0.8425124299 0.0266398091 926.5579
84 -263.2690927577 0.407E-03 0.8432948700 0.0266543229 966.7758
89 -263.2692799971 0.383E-03 0.8440777516 0.0266931778 971.8562
90 -263.2692339400 0.382E-03 0.8438756648 0.0266835585 982.2499
91 -263.2691800122 0.382E-03 0.8436298155 0.0266718989 1027.1478
97 -263.2691865076 0.362E-03 0.8434386380 0.0266808154 1064.0798
101 -263.2691298295 0.359E-03 0.8431087159 0.0266711744 1088.5517
107 -263.2691899279 0.353E-03 0.8435870864 0.0266794485 1137.8863
120 -263.2692116664 0.328E-03 0.8438127265 0.0266768018 1144.7648
123 -263.2692438333 0.322E-03 0.8443154703 0.0266740392 1193.5468
128 -263.2692315026 0.312E-03 0.8442390433 0.0266715330 1232.7600
136 -263.2692470551 0.309E-03 0.8443699623 0.0266725923 1246.2597
143 -263.2693045804 0.296E-03 0.8446209264 0.0266875503 1280.3967
144 -263.2693011768 0.294E-03 0.8445573556 0.0266879704 1294.5269
152 -263.2694067244 0.289E-03 0.8450043627 0.0267118567 1335.3606
153 -263.2693975100 0.287E-03 0.8449551334 0.0267097125 1341.0857
154 -263.2694283037 0.287E-03 0.8450827199 0.0267164514 1359.6254
163 -263.2693860748 0.267E-03 0.8451108215 0.0267008443 1370.7369
167 -263.2693965077 0.261E-03 0.8452682308 0.0266996750 1384.2230
168 -263.2693970385 0.259E-03 0.8452727339 0.0266995554 1386.1170
169 -263.2694252445 0.259E-03 0.8454626900 0.0267036871 1402.9631
170 -263.2694091869 0.258E-03 0.8453421292 0.0267019085 1445.6942
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 6.290661 GB ] [ VIRT MEM : 11.667419 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3494.435154 s ] [ CPU TIME: 246821.747371 s ] <<<<< ..
* Number of generators 1310500
.. >>>>> [ RES MEM : 6.290661 GB ] [ VIRT MEM : 11.667419 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3494.438399 s ] [ CPU TIME: 246821.977780 s ] <<<<< ..
* Number of selectors 1310500
* 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 0.8544385292995372
Summary at N_det = 1310720
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.12354888
# PT2 -0.14589076 0.00025635
# rPT2 -0.14209558 0.00024968
#
# E+PT2 -263.26943964 0.00025635
# E+rPT2 -263.26564446 0.00024968
# ============ =============================
N_det = 1310720
N_states = 1
* State 1
< S^2 > = 6.181369592325483E-003
E = -263.123548878652
Variance = 0.845482221998316
PT norm = 0.163427805764287
PT2 = -0.145890761757399
rPT2 = -0.142095580946606
E+PT2 = -263.269439640410 +/- 2.563496127164647E-004
E+rPT2 = -263.265644459599 +/- 2.496809716091294E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.082044377177
Ven = -1031.96752764980
Vee = 296.622996325377
Vecp = 0.000000000000000E+000
T = 263.138938068594
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1442 -263.35344408
-0.1501 -263.32285236
-0.1665 -263.30740684
-0.1965 -263.30538187
-0.2380 -263.30522968
-0.2898 -263.30437817
-0.3509 -263.30054182
=========== ===================
* Number of unique beta determinants 374905
* Number of unique alpha determinants 390320
.. >>>>> [ RES MEM : 5.730431 GB ] [ VIRT MEM : 11.698753 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3550.367922 s ] [ CPU TIME: 250751.324926 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) 4.629752937704325
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -263.1235488834 0.006181 0.365E-03
2 -263.1251521551 0.006640 0.164E-04
3 -263.1251898781 0.006753 0.295E-05
4 -263.1251950301 0.006845 0.766E-06
5 -263.1251965593 0.006919 0.295E-06
6 -263.1251969796 0.006957 0.570E-07
7 -263.1251971109 0.006981 0.904E-08
8 -263.1251971387 0.006990 0.297E-08
9 -263.1251971462 0.006992 0.765E-09
10 -263.1251971485 0.006992 0.167E-09
11 -263.1251971489 0.006992 0.263E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 8.397877 GB ] [ VIRT MEM : 14.718163 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4137.310833 s ] [ CPU TIME: 291402.055868 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.819744 GB ] [ VIRT MEM : 11.786999 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4137.579201 s ] [ CPU TIME: 291408.976736 s ] <<<<< ..
* Energy of state 1 -263.1251971488936
* S^2 of state 1 0.6991903973541978E-02
* Saved determinants 2621440
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.826473 GB ] [ VIRT MEM : 11.789436 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4169.615672 s ] [ CPU TIME: 291855.121294 s ] <<<<< ..
* Number of generators 2620414
.. >>>>> [ RES MEM : 5.826473 GB ] [ VIRT MEM : 11.789436 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4169.621946 s ] [ CPU TIME: 291855.573033 s ] <<<<< ..
* Number of selectors 2620414
* Number of comb teeth 100
* pt2_n_tasks_max 263
* PT2 Energy denominator -263.1251971488936
.. >>>>> [ RES MEM : 6.088291 GB ] [ VIRT MEM : 12.051647 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4171.218442 s ] [ CPU TIME: 291954.869713 s ] <<<<< ..
* Number of generators 2620414
.. >>>>> [ RES MEM : 6.088291 GB ] [ VIRT MEM : 12.051647 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4171.224668 s ] [ CPU TIME: 291955.316628 s ] <<<<< ..
* Number of selectors 2620414
* Number of comb teeth 100
* pt2_n_tasks_max 263
* Number of tasks 3220408
* Number of fragmented tasks 24982
* Number of threads for PT2 72
* Memory (Gb) 28.40675807662308
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.2709971318 0.278E-02 0.8433562473 0.0267839829 306.9357
4 -263.2699408693 0.220E-02 0.8343299206 0.0267015407 329.9133
5 -263.2699168808 0.154E-02 0.8380064131 0.0265843429 364.6533
6 -263.2699415267 0.124E-02 0.8391747103 0.0265385592 440.7613
7 -263.2696357344 0.109E-02 0.8359460796 0.0265533169 473.5733
8 -263.2697881026 0.876E-03 0.8378555714 0.0265253562 489.4993
9 -263.2692079173 0.922E-03 0.8347886927 0.0264136461 532.9553
10 -263.2692799007 0.825E-03 0.8344993599 0.0264457831 538.7653
11 -263.2695155736 0.782E-03 0.8353743977 0.0265122813 568.4227
12 -263.2689567519 0.913E-03 0.8313011658 0.0264368639 613.5974
14 -263.2693842928 0.910E-03 0.8357999575 0.0264481266 662.4305
16 -263.2689308739 0.100E-02 0.8339764910 0.0263380994 673.4043
17 -263.2691831205 0.949E-03 0.8352512124 0.0263826531 691.7653
18 -263.2691260876 0.896E-03 0.8350217353 0.0263691464 717.7222
19 -263.2691312965 0.847E-03 0.8355937757 0.0263476837 727.2753
20 -263.2687502540 0.927E-03 0.8326728166 0.0262997724 787.5073
21 -263.2686184182 0.892E-03 0.8315225985 0.0262851267 794.3149
22 -263.2688868401 0.892E-03 0.8329353229 0.0263395115 811.2208
23 -263.2689293789 0.853E-03 0.8340777851 0.0263177384 833.4528
25 -263.2689232165 0.783E-03 0.8339943246 0.0263186571 862.9341
27 -263.2689555367 0.752E-03 0.8341445554 0.0263251920 887.8293
28 -263.2689886867 0.726E-03 0.8342388674 0.0263339234 940.7953
29 -263.2690812878 0.706E-03 0.8346645152 0.0263515223 979.8294
31 -263.2691253395 0.660E-03 0.8345734715 0.0263708587 1001.0863
33 -263.2691644546 0.618E-03 0.8351605907 0.0263632562 1012.5676
34 -263.2690836627 0.604E-03 0.8347781272 0.0263445175 1089.5483
35 -263.2691542946 0.591E-03 0.8351006777 0.0263588786 1091.9683
36 -263.2691323821 0.575E-03 0.8345149435 0.0263678108 1151.2173
41 -263.2690792585 0.475E-03 0.8333327457 0.0263755617 1173.6773
42 -263.2691200053 0.465E-03 0.8336399328 0.0263788317 1243.0653
45 -263.2692536433 0.459E-03 0.8341534152 0.0264090955 1313.8330
49 -263.2693106928 0.418E-03 0.8348665019 0.0264045631 1328.2095
50 -263.2694275434 0.426E-03 0.8360924477 0.0264100133 1367.4593
51 -263.2694357854 0.418E-03 0.8361224315 0.0264115371 1385.8373
52 -263.2694211451 0.410E-03 0.8360652900 0.0264069890 1438.6703
61 -263.2693894215 0.405E-03 0.8359989333 0.0263955920 1456.0742
62 -263.2694249478 0.400E-03 0.8363099422 0.0263985274 1511.0277
67 -263.2696031088 0.390E-03 0.8371189096 0.0264361525 1521.7313
69 -263.2696829452 0.384E-03 0.8376363590 0.0264466495 1562.2494
71 -263.2697869532 0.379E-03 0.8380241005 0.0264709816 1602.9053
74 -263.2697132978 0.366E-03 0.8376369956 0.0264537332 1621.3233
77 -263.2697151712 0.358E-03 0.8379919232 0.0264443066 1644.8393
78 -263.2696328242 0.363E-03 0.8375647611 0.0264287918 1665.9773
79 -263.2696356276 0.358E-03 0.8375816001 0.0264288227 1686.9489
81 -263.2696026671 0.352E-03 0.8373823789 0.0264230377 1694.6786
84 -263.2695725986 0.341E-03 0.8371708513 0.0264171133 1744.9605
89 -263.2696488659 0.334E-03 0.8379005115 0.0264186918 1748.7073
90 -263.2696412893 0.331E-03 0.8378753850 0.0264161489 1759.5213
92 -263.2697230100 0.329E-03 0.8383745658 0.0264299987 1815.6117
97 -263.2698611870 0.324E-03 0.8390815734 0.0264574230 1851.6033
101 -263.2698919911 0.315E-03 0.8393218173 0.0264612396 1857.9873
103 -263.2699137328 0.309E-03 0.8393225722 0.0264681709 1907.8283
104 -263.2699624649 0.310E-03 0.8397301145 0.0264732588 1953.0342
113 -263.2698326266 0.299E-03 0.8388859517 0.0264530778 2010.4333
114 -263.2698452031 0.296E-03 0.8389649125 0.0264552583 2034.0463
119 -263.2699496251 0.291E-03 0.8399698360 0.0264626139 2057.5612
123 -263.2699556041 0.284E-03 0.8401559070 0.0264587114 2139.0998
124 -263.2699114982 0.285E-03 0.8400211879 0.0264474308 2150.6120
126 -263.2699172074 0.282E-03 0.8400025937 0.0264501419 2159.4306
131 -263.2699853838 0.278E-03 0.8405118647 0.0264594499 2167.0092
132 -263.2700042754 0.276E-03 0.8406410093 0.0264625837 2195.7730
142 -263.2699696963 0.264E-03 0.8402702981 0.0264607778 2271.7267
143 -263.2699227737 0.267E-03 0.8400070322 0.0264522509 2286.0535
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.837612 GB ] [ VIRT MEM : 13.021038 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6467.596132 s ] [ CPU TIME: 455691.891406 s ] <<<<< ..
* Number of generators 2620414
.. >>>>> [ RES MEM : 7.837612 GB ] [ VIRT MEM : 13.021038 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6467.603067 s ] [ CPU TIME: 455692.389103 s ] <<<<< ..
* Number of selectors 2620414
* 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 0.8556460992026255
Summary at N_det = 2621440
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.12519715
# PT2 -0.14472562 0.00026675
# rPT2 -0.14099596 0.00025988
#
# E+PT2 -263.26992277 0.00026675
# E+rPT2 -263.26619311 0.00025988
# ============ =============================
N_det = 2621440
N_states = 1
* State 1
< S^2 > = 6.991903973541978E-003
E = -263.125197148894
Variance = 0.840007032162030
PT norm = 0.162641479775136
PT2 = -0.144725624761278
rPT2 = -0.140995964135941
E+PT2 = -263.269922773655 +/- 2.667540574987033E-004
E+rPT2 = -263.266193113029 +/- 2.598796556328079E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.082044377177
Ven = -1031.97035296999
Vee = 296.620787134770
Vecp = 0.000000000000000E+000
T = 263.142324309152
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1421 -263.33654300
-0.1442 -263.34828245
-0.1501 -263.32580317
-0.1665 -263.30940011
-0.1965 -263.30637410
-0.2380 -263.30582338
-0.2898 -263.30484688
=========== ===================
* Number of unique beta determinants 730497
* Number of unique alpha determinants 752107
.. >>>>> [ RES MEM : 6.702351 GB ] [ VIRT MEM : 13.244980 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6626.009598 s ] [ CPU TIME: 466732.961994 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) 9.175090387463570
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -263.1251971496 0.006992 0.288E-03
2 -263.1265189639 0.007395 0.103E-04
3 -263.1265480710 0.007480 0.199E-05
4 -263.1265512441 0.007536 0.489E-06
5 -263.1265521914 0.007581 0.199E-06
6 -263.1265525140 0.007612 0.485E-07
7 -263.1265526326 0.007630 0.813E-08
8 -263.1265526605 0.007633 0.277E-08
9 -263.1265526667 0.007634 0.523E-09
10 -263.1265526679 0.007633 0.963E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 12.072372 GB ] [ VIRT MEM : 19.556580 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8171.931170 s ] [ CPU TIME: 574050.301303 s ] <<<<< ..
.. >>>>> [ RES MEM : 6.994465 GB ] [ VIRT MEM : 13.538986 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8172.463961 s ] [ CPU TIME: 574057.428747 s ] <<<<< ..
* Energy of state 1 -263.1265526678674
* S^2 of state 1 0.7632803587243479E-02
* Saved determinants 5242880
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.021496 GB ] [ VIRT MEM : 13.570877 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8236.875779 s ] [ CPU TIME: 574895.784892 s ] <<<<< ..
* Number of generators 5239285
.. >>>>> [ RES MEM : 7.021496 GB ] [ VIRT MEM : 13.570877 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8236.887908 s ] [ CPU TIME: 574896.656156 s ] <<<<< ..
* Number of selectors 5239285
* Number of comb teeth 100
* pt2_n_tasks_max 524
* PT2 Energy denominator -263.1265526678674
.. >>>>> [ RES MEM : 7.379410 GB ] [ VIRT MEM : 13.278404 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8240.658863 s ] [ CPU TIME: 575088.635554 s ] <<<<< ..
* Number of generators 5239285
.. >>>>> [ RES MEM : 7.379410 GB ] [ VIRT MEM : 13.278404 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8240.670542 s ] [ CPU TIME: 575088.647146 s ] <<<<< ..
* Number of selectors 5239285
* Number of comb teeth 100
* pt2_n_tasks_max 524
* Number of tasks 6225343
* Number of fragmented tasks 25154
* Number of threads for PT2 72
* Memory (Gb) 33.15232530962676
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.2726549078 0.408E-02 0.8454510683 0.0267354642 577.8424
4 -263.2711809772 0.318E-02 0.8358249545 0.0265404593 634.2995
5 -263.2711933061 0.239E-02 0.8370566185 0.0265063461 760.5015
6 -263.2716953725 0.200E-02 0.8409960920 0.0265710897 853.8714
7 -263.2718959356 0.168E-02 0.8385779191 0.0267322909 917.1789
8 -263.2719520536 0.146E-02 0.8400121326 0.0267031552 1093.0723
9 -263.2720002505 0.128E-02 0.8416434145 0.0266635558 1141.4009
10 -263.2722869279 0.118E-02 0.8423084026 0.0267415463 1163.7853
12 -263.2721928889 0.978E-03 0.8414474105 0.0267372657 1258.7473
13 -263.2720093508 0.987E-03 0.8412123080 0.0266703514 1282.5249
14 -263.2715419625 0.103E-02 0.8387161847 0.0265794035 1401.3535
15 -263.2713427467 0.997E-03 0.8375389441 0.0265435470 1434.8228
17 -263.2711098613 0.934E-03 0.8366768258 0.0264879869 1446.1432
18 -263.2709262616 0.899E-03 0.8357404434 0.0264545905 1517.2172
19 -263.2712560468 0.913E-03 0.8393630102 0.0264609526 1653.4219
20 -263.2710912799 0.880E-03 0.8388399181 0.0264096118 1733.9945
22 -263.2711329263 0.800E-03 0.8400072761 0.0264009728 1757.1763
23 -263.2711127044 0.764E-03 0.8403980075 0.0263790255 1798.1584
24 -263.2711497590 0.733E-03 0.8406652394 0.0263849643 1833.6073
25 -263.2708401690 0.769E-03 0.8387340915 0.0263316787 1928.0962
27 -263.2709519521 0.707E-03 0.8389696806 0.0263573795 1996.2333
28 -263.2709640618 0.681E-03 0.8391413833 0.0263597899 2090.5715
29 -263.2709040827 0.659E-03 0.8380830933 0.0263704468 2239.1472
31 -263.2709228892 0.622E-03 0.8386447460 0.0263653472 2261.5263
32 -263.2708029579 0.614E-03 0.8378254736 0.0263488558 2297.5456
33 -263.2711224409 0.631E-03 0.8396404272 0.0264077394 2302.9034
34 -263.2711340381 0.612E-03 0.8399113412 0.0264037567 2420.0672
35 -263.2709511130 0.622E-03 0.8388689371 0.0263697822 2463.3323
36 -263.2708575079 0.612E-03 0.8382002151 0.0263567037 2503.7671
39 -263.2706755365 0.601E-03 0.8371655140 0.0263232084 2606.9693
40 -263.2706733261 0.586E-03 0.8369647967 0.0263296985 2669.1303
41 -263.2707030175 0.572E-03 0.8371322172 0.0263360747 2695.1672
42 -263.2706289786 0.563E-03 0.8363112559 0.0263339310 2754.8363
43 -263.2708013316 0.577E-03 0.8373617839 0.0263617360 2800.2525
44 -263.2707485806 0.566E-03 0.8369099297 0.0263568451 2819.1699
46 -263.2707372380 0.557E-03 0.8370678085 0.0263476544 2841.8882
47 -263.2708019393 0.551E-03 0.8379104846 0.0263429320 2934.4017
49 -263.2706754816 0.539E-03 0.8375914801 0.0263076481 2983.6633
50 -263.2706024999 0.533E-03 0.8369964719 0.0262995563 3025.8149
51 -263.2705449885 0.526E-03 0.8367492584 0.0262874514 3048.0747
52 -263.2705998902 0.520E-03 0.8370271573 0.0263007195 3137.0093
55 -263.2703496830 0.537E-03 0.8355121685 0.0262576055 3178.9604
58 -263.2702242986 0.519E-03 0.8350763528 0.0262278708 3238.5672
60 -263.2701203120 0.511E-03 0.8345559456 0.0262061629 3257.7074
62 -263.2701975601 0.507E-03 0.8350693884 0.0262167759 3316.8233
63 -263.2702296537 0.500E-03 0.8354119280 0.0262183034 3329.9732
64 -263.2702608097 0.494E-03 0.8356788515 0.0262201405 3394.6923
68 -263.2702658802 0.470E-03 0.8357625582 0.0262231316 3418.1053
69 -263.2702584526 0.463E-03 0.8356780683 0.0262235226 3464.6342
71 -263.2702930921 0.451E-03 0.8358810697 0.0262287288 3505.0863
73 -263.2701590034 0.444E-03 0.8350962366 0.0262070466 3559.8522
74 -263.2701111389 0.441E-03 0.8348473711 0.0261983197 3606.2543
76 -263.2703725557 0.468E-03 0.8361699781 0.0262497881 3618.2034
77 -263.2703504189 0.462E-03 0.8360332771 0.0262462679 3701.5733
80 -263.2704101897 0.450E-03 0.8364818581 0.0262542444 3708.5600
81 -263.2703791845 0.445E-03 0.8363610313 0.0262466407 3767.6564
82 -263.2704578569 0.447E-03 0.8367897224 0.0262611490 3772.7414
83 -263.2704545155 0.441E-03 0.8366445736 0.0262627107 3794.5206
85 -263.2704746909 0.432E-03 0.8368340170 0.0262640525 3798.2112
86 -263.2704775676 0.427E-03 0.8367399323 0.0262674670 3830.3994
87 -263.2704942783 0.423E-03 0.8367667124 0.0262716342 3886.0874
89 -263.2704180028 0.426E-03 0.8365040730 0.0262522445 3926.4234
91 -263.2703509919 0.420E-03 0.8361209924 0.0262388134 4019.5642
92 -263.2703627048 0.415E-03 0.8361977853 0.0262399821 4040.1148
96 -263.2703200884 0.400E-03 0.8360477497 0.0262303203 4061.8808
97 -263.2703594734 0.405E-03 0.8362260465 0.0262389477 4100.2414
98 -263.2704017114 0.403E-03 0.8363661283 0.0262493339 4117.4122
103 -263.2704004584 0.397E-03 0.8361312386 0.0262533761 4174.9142
104 -263.2703725324 0.394E-03 0.8359866251 0.0262481902 4261.0609
107 -263.2703609898 0.387E-03 0.8359187878 0.0262460361 4284.5423
109 -263.2703938991 0.375E-03 0.8364088410 0.0262419367 4302.3486
110 -263.2703604514 0.373E-03 0.8361812748 0.0262372757 4342.6227
112 -263.2704266987 0.369E-03 0.8365755468 0.0262483610 4405.6994
115 -263.2704017575 0.362E-03 0.8363387749 0.0262456949 4434.5076
117 -263.2702852383 0.365E-03 0.8355495760 0.0262285035 4440.6203
120 -263.2702706943 0.352E-03 0.8359336542 0.0262114202 4566.0832
124 -263.2702557411 0.344E-03 0.8359333550 0.0262061961 4627.5261
125 -263.2702642576 0.342E-03 0.8361366954 0.0262036133 4630.5403
126 -263.2702540313 0.339E-03 0.8360658239 0.0262020789 4656.1743
128 -263.2702563543 0.335E-03 0.8361376347 0.0262002378 4658.5462
129 -263.2702265889 0.333E-03 0.8360301209 0.0261929682 4696.7553
131 -263.2702156047 0.333E-03 0.8361078786 0.0261853380 4787.4802
136 -263.2701909141 0.324E-03 0.8357528337 0.0261864599 4790.5343
137 -263.2701544992 0.324E-03 0.8355330936 0.0261805030 4826.5653
138 -263.2701256047 0.323E-03 0.8353767715 0.0261746416 4833.0963
139 -263.2701037531 0.321E-03 0.8352682094 0.0261704363 4842.9533
141 -263.2700995493 0.314E-03 0.8353166754 0.0261672128 4879.6300
142 -263.2701192417 0.312E-03 0.8353627351 0.0261724926 4973.5630
144 -263.2701115944 0.308E-03 0.8352566136 0.0261736416 5056.5873
151 -263.2700131418 0.296E-03 0.8346871483 0.0261561841 5070.8518
152 -263.2700098344 0.294E-03 0.8346614488 0.0261560947 5080.2573
153 -263.2699988862 0.292E-03 0.8346211747 0.0261536313 5122.4673
154 -263.2700352811 0.293E-03 0.8347815458 0.0261616320 5143.8052
155 -263.2700451611 0.291E-03 0.8348069781 0.0261651530 5173.4813
156 -263.2700775045 0.291E-03 0.8349396032 0.0261724923 5212.9317
158 -263.2700461032 0.291E-03 0.8347457926 0.0261678981 5268.3233
162 -263.2700339237 0.278E-03 0.8345012820 0.0261697731 5273.9063
163 -263.2700362260 0.276E-03 0.8345095937 0.0261704717 5311.5052
167 -263.2701299069 0.276E-03 0.8350368750 0.0261882018 5331.1116
169 -263.2701027953 0.273E-03 0.8348523593 0.0261844306 5371.9138
170 -263.2700995909 0.272E-03 0.8348382112 0.0261837151 5435.7196
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 9.672935 GB ] [ VIRT MEM : 14.823570 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13697.211119 s ] [ CPU TIME: 964380.263505 s ] <<<<< ..
* Number of generators 5239285
.. >>>>> [ RES MEM : 9.672935 GB ] [ VIRT MEM : 14.823570 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13697.223131 s ] [ CPU TIME: 964380.274778 s ] <<<<< ..
* Number of selectors 5239285
* Number of comb teeth 100
* pt2_n_tasks_max 524
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8568200430216808
Summary at N_det = 5242880
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.12655267
# PT2 -0.14354692 0.00027183
# rPT2 -0.13988423 0.00026489
#
# E+PT2 -263.27009959 0.00027183
# E+rPT2 -263.26643690 0.00026489
# ============ =============================
N_det = 5242880
N_states = 1
* State 1
< S^2 > = 7.632803587243479E-003
E = -263.126552667867
Variance = 0.834838211166958
PT norm = 0.161813828605201
PT2 = -0.143546923029691
rPT2 = -0.139884234093311
E+PT2 = -263.270099590897 +/- 2.718282982768948E-004
E+rPT2 = -263.266436901961 +/- 2.648924303413080E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.082044377177
Ven = -1031.97278131647
Vee = 296.618946596770
Vecp = 0.000000000000000E+000
T = 263.145237674657
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1410 -263.29711182
-0.1421 -263.31658035
-0.1442 -263.33633016
-0.1501 -263.32520339
-0.1665 -263.31025494
-0.1965 -263.30689100
-0.2380 -263.30615590
=========== ===================
* Number of unique beta determinants 1297431
* Number of unique alpha determinants 1355062
.. >>>>> [ RES MEM : 10.420135 GB ] [ VIRT MEM : 18.160805 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14225.502793 s ] [ CPU TIME: 1001069.706036 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) 17.90943804010749
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -263.1265526682 0.007633 0.273E-03
2 -263.1278639854 0.008176 0.765E-05
3 -263.1278860560 0.008224 0.157E-05
4 -263.1278880366 0.008254 0.133E-06
5 -263.1278883385 0.008271 0.715E-07
6 -263.1278884325 0.008284 0.177E-07
7 -263.1278884879 0.008302 0.501E-08
8 -263.1278885053 0.008309 0.134E-08
9 -263.1278885086 0.008312 0.209E-09
10 -263.1278885092 0.008312 0.445E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 20.206852 GB ] [ VIRT MEM : 29.827709 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19444.373724 s ] [ CPU TIME: 1363474.623565 s ] <<<<< ..
.. >>>>> [ RES MEM : 10.050720 GB ] [ VIRT MEM : 17.794491 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19445.419670 s ] [ CPU TIME: 1363481.666389 s ] <<<<< ..
* Energy of state 1 -263.1278885091532
* S^2 of state 1 0.8312144917980019E-02
* Saved determinants 10485760
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 8.954498 GB ] [ VIRT MEM : 14.107567 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19575.153997 s ] [ CPU TIME: 1365155.416512 s ] <<<<< ..
* Number of generators 10477220
.. >>>>> [ RES MEM : 8.954498 GB ] [ VIRT MEM : 14.107567 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19575.177049 s ] [ CPU TIME: 1365157.072566 s ] <<<<< ..
* Number of selectors 10477220
* Number of comb teeth 100
* pt2_n_tasks_max 870
* PT2 Energy denominator -263.1278885091532
.. >>>>> [ RES MEM : 10.729717 GB ] [ VIRT MEM : 15.884918 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19584.080293 s ] [ CPU TIME: 1365598.737137 s ] <<<<< ..
* Number of generators 10477220
.. >>>>> [ RES MEM : 10.729717 GB ] [ VIRT MEM : 15.884918 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19584.102291 s ] [ CPU TIME: 1365598.759021 s ] <<<<< ..
* Number of selectors 10477220
* Number of comb teeth 100
* pt2_n_tasks_max 870
* Number of tasks 11946251
* Number of fragmented tasks 25223
* Number of threads for PT2 72
* Memory (Gb) 33.69753309115767
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.2697681490 0.450E-03 0.8387089111 0.0253957123 1106.5973
4 -263.2694403018 0.469E-03 0.8284925212 0.0256048312 1389.6528
5 -263.2693836516 0.411E-03 0.8275305655 0.0256326433 1578.9894
6 -263.2694508731 0.339E-03 0.8272422949 0.0256839979 1833.4815
7 -263.2692806488 0.335E-03 0.8239983012 0.0257447738 2078.8044
8 -263.2696451709 0.423E-03 0.8264826876 0.0257898027 2292.5789
9 -263.2691642145 0.525E-03 0.8241238795 0.0257108861 2627.3238
11 -263.2693200889 0.697E-03 0.8230161239 0.0258071283 2691.2003
12 -263.2691972084 0.647E-03 0.8221880385 0.0257838963 2913.3854
13 -263.2696233249 0.649E-03 0.8265336349 0.0258111857 3069.9246
14 -263.2699639735 0.693E-03 0.8279009832 0.0258911542 3172.9835
15 -263.2698278454 0.640E-03 0.8267419757 0.0258725190 3364.9579
17 -263.2698447983 0.633E-03 0.8271570635 0.0258743567 3409.2004
18 -263.2696096682 0.642E-03 0.8256384236 0.0258374137 3617.0904
19 -263.2698135770 0.588E-03 0.8270531101 0.0258644575 3892.6621
20 -263.2698427753 0.558E-03 0.8267934694 0.0258804909 3977.5894
21 -263.2695072733 0.630E-03 0.8250461250 0.0258170880 4063.4853
22 -263.2694540363 0.603E-03 0.8245920744 0.0258077185 4159.0964
23 -263.2695756531 0.588E-03 0.8248765858 0.0258410502 4221.3184
24 -263.2696409006 0.567E-03 0.8249347394 0.0258620697 4291.3566
25 -263.2695759589 0.548E-03 0.8244353843 0.0258516605 4362.3421
27 -263.2696459448 0.530E-03 0.8259808162 0.0258381480 4594.9113
28 -263.2698537291 0.552E-03 0.8274695025 0.0258669346 4822.4015
29 -263.2699566487 0.542E-03 0.8276759343 0.0258972199 5012.6851
30 -263.2698595566 0.533E-03 0.8269817830 0.0258822873 5135.8344
32 -263.2697748512 0.503E-03 0.8263093027 0.0258771932 5285.3292
33 -263.2701705622 0.689E-03 0.8286083128 0.0259476667 5298.6866
34 -263.2703160724 0.684E-03 0.8297318574 0.0259638786 5497.6304
35 -263.2703171744 0.664E-03 0.8293643069 0.0259745925 5609.6174
36 -263.2703405086 0.646E-03 0.8294094946 0.0259812340 5695.6613
38 -263.2703965033 0.632E-03 0.8298115151 0.0259874587 5767.7705
39 -263.2703761461 0.615E-03 0.8294879710 0.0259898472 5783.6216
40 -263.2705247237 0.618E-03 0.8303870428 0.0260130455 5945.5204
41 -263.2704997417 0.612E-03 0.8302232879 0.0260084918 6160.0972
42 -263.2704586220 0.598E-03 0.8299135738 0.0260020239 6199.1855
43 -263.2704228920 0.585E-03 0.8297656576 0.0259936715 6340.5524
44 -263.2704419570 0.572E-03 0.8298475509 0.0259968805 6372.4034
45 -263.2703910990 0.562E-03 0.8295028149 0.0259894632 6463.1824
46 -263.2704715243 0.545E-03 0.8300454113 0.0260017204 6468.4144
47 -263.2704627998 0.533E-03 0.8303400014 0.0259887334 6600.0542
48 -263.2704414680 0.522E-03 0.8303504078 0.0259798604 6673.0544
49 -263.2705067466 0.512E-03 0.8307810153 0.0259905542 6712.8763
50 -263.2705088138 0.502E-03 0.8308092102 0.0259890254 6944.6654
52 -263.2704743669 0.483E-03 0.8304444135 0.0259878249 7036.3503
55 -263.2704200742 0.463E-03 0.8304869385 0.0259673548 7093.8545
56 -263.2703731917 0.457E-03 0.8302688013 0.0259563557 7194.9699
58 -263.2703263346 0.463E-03 0.8296683220 0.0259580171 7238.8996
61 -263.2705101472 0.461E-03 0.8308985447 0.0259871799 7308.9444
62 -263.2705332131 0.454E-03 0.8311666126 0.0259869157 7361.5994
63 -263.2705301712 0.447E-03 0.8311551312 0.0259852730 7490.1334
64 -263.2704380793 0.449E-03 0.8307079177 0.0259657833 7532.1385
65 -263.2703285789 0.456E-03 0.8300447562 0.0259471857 7535.8125
67 -263.2704000271 0.451E-03 0.8304091235 0.0259624053 7575.9094
68 -263.2703398511 0.448E-03 0.8302519067 0.0259462666 7598.6813
69 -263.2704463838 0.455E-03 0.8307114762 0.0259698981 7662.5202
70 -263.2703975034 0.437E-03 0.8304222775 0.0259626754 7681.6367
71 -263.2704072391 0.431E-03 0.8305661037 0.0259615820 7834.6740
73 -263.2703260848 0.423E-03 0.8298096566 0.0259566477 7842.6974
74 -263.2704165605 0.427E-03 0.8303436057 0.0259715250 7955.1414
75 -263.2704529358 0.423E-03 0.8306688226 0.0259748030 7965.7404
76 -263.2705339690 0.425E-03 0.8310057129 0.0259924547 8073.3874
77 -263.2704954338 0.416E-03 0.8307584674 0.0259862090 8142.8175
78 -263.2705842053 0.420E-03 0.8310842409 0.0260075484 8186.8631
80 -263.2706557163 0.419E-03 0.8316382912 0.0260148367 8290.4055
81 -263.2705961600 0.418E-03 0.8312650033 0.0260060613 8304.0917
82 -263.2705774474 0.414E-03 0.8312542720 0.0259999948 8356.0649
83 -263.2706064050 0.410E-03 0.8315460682 0.0260011210 8389.5929
84 -263.2706418102 0.406E-03 0.8317916721 0.0260058770 8461.8274
85 -263.2705701527 0.408E-03 0.8312016342 0.0259986585 8511.4652
86 -263.2705559493 0.399E-03 0.8310792520 0.0259971726 8611.2373
88 -263.2705390343 0.391E-03 0.8309501844 0.0259947106 8666.9128
91 -263.2704769124 0.381E-03 0.8305618698 0.0259843728 8806.3565
92 -263.2704291883 0.374E-03 0.8302980293 0.0259746431 8837.6194
93 -263.2703910076 0.372E-03 0.8301138696 0.0259671051 8844.8487
94 -263.2703243457 0.374E-03 0.8298313450 0.0259519621 8871.7609
95 -263.2703172518 0.370E-03 0.8296568667 0.0259540083 8970.4820
96 -263.2702958001 0.367E-03 0.8295574795 0.0259487651 9036.1254
97 -263.2702542292 0.365E-03 0.8292121806 0.0259442962 9038.2638
98 -263.2702199023 0.363E-03 0.8290962775 0.0259354149 9041.5091
100 -263.2701967673 0.361E-03 0.8289811447 0.0259310860 9098.2444
101 -263.2702113817 0.358E-03 0.8290487625 0.0259352557 9151.9974
103 -263.2702393873 0.354E-03 0.8290871751 0.0259435772 9258.4067
104 -263.2702076681 0.350E-03 0.8289021161 0.0259372568 9416.3224
107 -263.2702494407 0.342E-03 0.8289523769 0.0259515387 9452.4772
108 -263.2702599451 0.339E-03 0.8289671721 0.0259543375 9468.6359
110 -263.2702812764 0.334E-03 0.8291411712 0.0259570476 9559.8964
111 -263.2702662108 0.331E-03 0.8290721896 0.0259541620 9566.5144
112 -263.2702601164 0.328E-03 0.8291412150 0.0259503112 9633.8184
113 -263.2701962542 0.331E-03 0.8287411804 0.0259399178 9691.8514
114 -263.2702215108 0.325E-03 0.8287932994 0.0259474407 9737.2026
115 -263.2702226571 0.322E-03 0.8287031291 0.0259503892 9748.8320
117 -263.2701802295 0.318E-03 0.8284997013 0.0259437607 9763.3795
118 -263.2701996666 0.316E-03 0.8286183742 0.0259466719 9849.7534
120 -263.2701097261 0.318E-03 0.8280895450 0.0259308213 10017.5984
123 -263.2701135543 0.312E-03 0.8280202068 0.0259335144 10026.1401
124 -263.2700761448 0.312E-03 0.8278552212 0.0259255484 10184.9051
126 -263.2701341623 0.311E-03 0.8282342335 0.0259342768 10242.1474
127 -263.2701742813 0.308E-03 0.8285775019 0.0259374304 10256.7334
128 -263.2702115686 0.308E-03 0.8288309353 0.0259426816 10347.3225
129 -263.2702078388 0.306E-03 0.8288279263 0.0259420893 10354.6934
131 -263.2702266563 0.301E-03 0.8288866950 0.0259485217 10461.2147
136 -263.2702685163 0.294E-03 0.8290030558 0.0259589153 10519.3653
137 -263.2702749904 0.292E-03 0.8289495379 0.0259623648 10564.4790
138 -263.2703221223 0.294E-03 0.8292106583 0.0259711858 10645.5734
141 -263.2703893034 0.288E-03 0.8295995319 0.0259818613 10651.0558
142 -263.2703964751 0.286E-03 0.8296077305 0.0259842835 10738.0345
143 -263.2703606426 0.286E-03 0.8294492066 0.0259771721 10797.7933
144 -263.2703952242 0.287E-03 0.8296615236 0.0259825018 10814.6644
145 -263.2703753560 0.285E-03 0.8294907846 0.0259810193 10852.8544
147 -263.2704297113 0.291E-03 0.8298190960 0.0259896337 10894.2454
148 -263.2704625516 0.291E-03 0.8300320432 0.0259948804 10916.4395
149 -263.2705399077 0.292E-03 0.8305590278 0.0260057540 10983.0154
151 -263.2705080545 0.289E-03 0.8303714643 0.0260002486 11048.5655
152 -263.2705125593 0.287E-03 0.8304141228 0.0260006293 11072.6509
153 -263.2705120434 0.285E-03 0.8304880434 0.0259986007 11212.0014
154 -263.2705135668 0.283E-03 0.8305108922 0.0259985257 11243.7270
156 -263.2705267034 0.280E-03 0.8306745663 0.0259986088 11268.5187
157 -263.2704935782 0.280E-03 0.8304832662 0.0259924062 11273.3066
158 -263.2704290843 0.273E-03 0.8300545611 0.0259828594 11315.8468
159 -263.2704335953 0.271E-03 0.8301030990 0.0259831236 11323.9343
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.373081 GB ] [ VIRT MEM : 17.592709 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30949.947235 s ] [ CPU TIME: 2175969.855821 s ] <<<<< ..
* Number of generators 10477220
.. >>>>> [ RES MEM : 12.373081 GB ] [ VIRT MEM : 17.592709 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30949.971452 s ] [ CPU TIME: 2175969.879152 s ] <<<<< ..
* Number of selectors 10477220
* Number of comb teeth 100
* pt2_n_tasks_max 870
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8578477898720611
Summary at N_det = 10485760
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.12788851
# PT2 -0.14254509 0.00027098
# rPT2 -0.13893512 0.00026411
#
# E+PT2 -263.27043360 0.00027098
# E+rPT2 -263.26682363 0.00026411
# ============ =============================
N_det = 10485760
N_states = 1
* State 1
< S^2 > = 8.312144917980019E-003
E = -263.127888509153
Variance = 0.830103098968457
PT norm = 0.161192814974500
PT2 = -0.142545086114115
rPT2 = -0.138935117776628
E+PT2 = -263.270433595267 +/- 2.709772024092870E-004
E+rPT2 = -263.266823626930 +/- 2.641146780842084E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.082044377177
Ven = -1031.97408185651
Vee = 296.616465022274
Vecp = 0.000000000000000E+000
T = 263.147683947905
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1399 -263.32343384
-0.1410 -263.30895515
-0.1421 -263.31640942
-0.1442 -263.33126236
-0.1501 -263.32482262
-0.1665 -263.31096101
-0.1965 -263.30732870
=========== ===================
* Number of unique beta determinants 2302414
* Number of unique alpha determinants 2364950
.. >>>>> [ RES MEM : 14.443184 GB ] [ VIRT MEM : 24.124699 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32971.338227 s ] [ CPU TIME: 2315305.339366 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 20971204
* Number of threads for diagonalization 72
* Memory(Gb) 34.79863485321403
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -263.1278885063 0.008312 0.392E-03
2 -263.1297737902 0.009034 0.132E-04
3 -263.1298093929 0.009082 0.287E-05
4 -263.1298130550 0.009116 0.221E-06
5 -263.1298135665 0.009129 0.127E-06
6 -263.1298137351 0.009140 0.287E-07
7 -263.1298138351 0.009156 0.982E-08
8 -263.1298138687 0.009163 0.229E-08
9 -263.1298138745 0.009166 0.421E-09
update output and new calculation pyridine and pyrimidine
2020-11-08 12:08:44 +01:00
10 -263.1298138755 0.009167 0.856E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 34.738914 GB ] [ VIRT MEM : 48.163441 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52786.963228 s ] [ CPU TIME: 3682456.837247 s ] <<<<< ..
.. >>>>> [ RES MEM : 14.270718 GB ] [ VIRT MEM : 23.944672 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52788.958392 s ] [ CPU TIME: 3682463.938932 s ] <<<<< ..
* Energy of state 1 -263.1298138755487
* S^2 of state 1 0.9167076744309265E-02
* Saved determinants 20971204
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.770748 GB ] [ VIRT MEM : 18.941067 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53051.559828 s ] [ CPU TIME: 3685498.748147 s ] <<<<< ..
* Number of generators 20946908
.. >>>>> [ RES MEM : 13.770748 GB ] [ VIRT MEM : 18.941067 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53051.607108 s ] [ CPU TIME: 3685502.144285 s ] <<<<< ..
* Number of selectors 20946908
* Number of comb teeth 100
* pt2_n_tasks_max 870
* PT2 Energy denominator -263.1298138755487
.. >>>>> [ RES MEM : 17.440250 GB ] [ VIRT MEM : 22.611984 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53068.047129 s ] [ CPU TIME: 3686203.150735 s ] <<<<< ..
* Number of generators 20946908
.. >>>>> [ RES MEM : 17.440250 GB ] [ VIRT MEM : 22.611984 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53068.092892 s ] [ CPU TIME: 3686203.196328 s ] <<<<< ..
* Number of selectors 20946908
* Number of comb teeth 100
* pt2_n_tasks_max 870
* Number of tasks 22413693
* Number of fragmented tasks 25323
* Number of threads for PT2 72
* Memory (Gb) 34.76230864658952
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.2679429830 0.188E-02 0.8059231156 0.0250814313 1682.1568
4 -263.2681651025 0.129E-02 0.8049115732 0.0252097858 2120.3737
5 -263.2706650390 0.281E-02 0.8204155488 0.0256501491 2439.7779
6 -263.2704255709 0.228E-02 0.8186795026 0.0256267692 2860.0632
7 -263.2703816606 0.191E-02 0.8189704240 0.0256226551 3158.9129
8 -263.2702957502 0.169E-02 0.8212201377 0.0255031227 3495.6141
9 -263.2701302124 0.148E-02 0.8204567683 0.0254723737 3800.4322
10 -263.2703466603 0.134E-02 0.8217539314 0.0255089238 3974.6830
11 -263.2697616417 0.135E-02 0.8164749790 0.0254701487 4092.0020
12 -263.2701463183 0.129E-02 0.8181790915 0.0255580093 4411.7248
13 -263.2703127172 0.122E-02 0.8196825954 0.0255645287 4549.2260
14 -263.2704317010 0.113E-02 0.8195478379 0.0256034604 4933.6960
15 -263.2703475348 0.108E-02 0.8190004363 0.0255921704 5172.3690
17 -263.2702454205 0.948E-03 0.8180245962 0.0255782195 5332.9165
18 -263.2703773201 0.903E-03 0.8184765381 0.0256079322 5669.1808
19 -263.2703776780 0.878E-03 0.8183192705 0.0256144048 5836.9788
20 -263.2704116120 0.833E-03 0.8186191245 0.0256190214 6235.7350
21 -263.2704282910 0.792E-03 0.8187178061 0.0256215026 6250.6193
22 -263.2705875322 0.772E-03 0.8194100189 0.0256552295 6411.4062
23 -263.2706470151 0.740E-03 0.8195963180 0.0256729094 6481.9946
24 -263.2704317403 0.741E-03 0.8182073494 0.0256380884 6717.8164
25 -263.2702798040 0.729E-03 0.8169500567 0.0256264346 6832.3693
26 -263.2700858436 0.727E-03 0.8162297004 0.0255810664 6844.9254
27 -263.2699155329 0.720E-03 0.8152948252 0.0255460091 7255.2012
28 -263.2698839937 0.695E-03 0.8151811534 0.0255429550 7503.3223
29 -263.2699602147 0.674E-03 0.8154651523 0.0255634715 7789.1601
30 -263.2700837141 0.663E-03 0.8159559251 0.0255901211 7924.5964
31 -263.2702644704 0.667E-03 0.8171764575 0.0256186131 8044.1320
32 -263.2700377215 0.673E-03 0.8155711836 0.0255814214 8357.8930
33 -263.2702510486 0.687E-03 0.8169086008 0.0256145256 8428.8299
34 -263.2702116168 0.668E-03 0.8169240558 0.0256002402 8789.5304
35 -263.2702544818 0.649E-03 0.8169384714 0.0256141175 8813.0260
36 -263.2702716694 0.631E-03 0.8172296818 0.0256144849 8892.4878
37 -263.2703725862 0.649E-03 0.8177071483 0.0256323183 9026.3405
38 -263.2703662223 0.632E-03 0.8178248867 0.0256256916 9064.9340
39 -263.2703369470 0.616E-03 0.8173694612 0.0256283531 9219.7690
41 -263.2704148863 0.588E-03 0.8175530643 0.0256500291 9517.4081
42 -263.2703884503 0.569E-03 0.8173258280 0.0256465839 9749.4568
43 -263.2705305392 0.574E-03 0.8182440366 0.0256706290 10069.1979
45 -263.2705899827 0.559E-03 0.8183545842 0.0256860229 10270.3113
46 -263.2707221199 0.553E-03 0.8189652904 0.0257163614 10301.7593
47 -263.2708225227 0.550E-03 0.8196118485 0.0257321524 10410.9456
48 -263.2707955321 0.539E-03 0.8192932751 0.0257326308 10646.4858
49 -263.2709222865 0.532E-03 0.8203149714 0.0257457209 10691.2353
50 -263.2710607616 0.539E-03 0.8211513527 0.0257681235 10850.4229
51 -263.2710863889 0.529E-03 0.8212164471 0.0257734901 10924.2910
52 -263.2710474101 0.520E-03 0.8212798768 0.0257576483 11034.5842
53 -263.2709008030 0.512E-03 0.8207007109 0.0257214269 11055.8041
54 -263.2708333817 0.507E-03 0.8201773544 0.0257133976 11179.4910
55 -263.2708513918 0.498E-03 0.8204963529 0.0257103883 11344.6839
56 -263.2708432189 0.489E-03 0.8205234421 0.0257062088 11406.5659
58 -263.2707045110 0.486E-03 0.8197572109 0.0256818908 11654.8299
61 -263.2707935556 0.474E-03 0.8199530535 0.0257083778 11665.7109
62 -263.2708334990 0.468E-03 0.8201579414 0.0257149029 11735.6023
63 -263.2708534266 0.461E-03 0.8204884639 0.0257114343 11964.8916
67 -263.2708013308 0.437E-03 0.8199452765 0.0257100566 12038.3365
68 -263.2708808650 0.438E-03 0.8205610623 0.0257196598 12212.4861
69 -263.2709519086 0.438E-03 0.8210088149 0.0257314861 12289.7379
71 -263.2708242026 0.426E-03 0.8203312039 0.0257083060 12432.0470
72 -263.2708393638 0.420E-03 0.8204541465 0.0257097162 12434.0749
73 -263.2708129834 0.415E-03 0.8203248309 0.0257046962 12625.9641
74 -263.2708090497 0.409E-03 0.8201702101 0.0257076666 12701.0913
75 -263.2709435255 0.426E-03 0.8210282262 0.0257297858 12808.5650
76 -263.2709571435 0.420E-03 0.8212339204 0.0257294221 12927.4422
77 -263.2710024295 0.412E-03 0.8217313435 0.0257315291 13081.6970
79 -263.2709251698 0.409E-03 0.8211157317 0.0257230120 13114.5740
80 -263.2708530102 0.410E-03 0.8206408432 0.0257112621 13256.8317
81 -263.2709411912 0.415E-03 0.8211299708 0.0257270476 13406.3555
84 -263.2709276485 0.402E-03 0.8211534810 0.0257205759 13504.5069
85 -263.2708522433 0.404E-03 0.8206624174 0.0257086574 13561.0955
86 -263.2708013597 0.395E-03 0.8205469646 0.0256939988 13755.8909
87 -263.2707546693 0.394E-03 0.8203389294 0.0256843041 13779.5780
89 -263.2708599130 0.392E-03 0.8210305872 0.0257010585 13927.2843
91 -263.2709250114 0.391E-03 0.8215471715 0.0257092084 14046.3311
92 -263.2708435769 0.390E-03 0.8213020752 0.0256873003 14173.2229
93 -263.2708821886 0.388E-03 0.8216611589 0.0256899922 14220.9594
94 -263.2709260755 0.386E-03 0.8218997030 0.0256972395 14297.1479
95 -263.2708949989 0.383E-03 0.8216715433 0.0256930030 14317.8560
96 -263.2709752382 0.388E-03 0.8222241487 0.0257053015 14410.3219
97 -263.2709620613 0.384E-03 0.8221881670 0.0257026087 14478.6632
100 -263.2709998353 0.383E-03 0.8224830070 0.0257074882 14617.0302
101 -263.2710621795 0.384E-03 0.8228619262 0.0257184327 14706.5562
103 -263.2710967736 0.379E-03 0.8232188131 0.0257213565 14759.1884
104 -263.2711036519 0.368E-03 0.8233226984 0.0257194948 14867.6276
105 -263.2710691088 0.366E-03 0.8231432924 0.0257139461 14985.7959
106 -263.2710524422 0.363E-03 0.8229275418 0.0257140197 14988.3901
107 -263.2710652804 0.359E-03 0.8229335907 0.0257182615 15123.3695
110 -263.2710430482 0.355E-03 0.8227429827 0.0257145931 15190.5316
111 -263.2710450764 0.351E-03 0.8226922325 0.0257167485 15227.2759
112 -263.2710212910 0.349E-03 0.8226937315 0.0257085860 15294.9296
113 -263.2710374333 0.346E-03 0.8227992847 0.0257112183 15408.0236
115 -263.2710474668 0.342E-03 0.8229956929 0.0257089013 15567.4936
117 -263.2710755385 0.336E-03 0.8233261369 0.0257087815 15584.7631
118 -263.2710622689 0.334E-03 0.8232029727 0.0257075868 15589.9439
119 -263.2710346507 0.332E-03 0.8230107414 0.0257041086 15656.6079
120 -263.2710145198 0.330E-03 0.8230506434 0.0256965993 15779.8140
121 -263.2710357118 0.328E-03 0.8231585996 0.0256999107 15806.0216
122 -263.2710334846 0.325E-03 0.8230646586 0.0257023923 15931.3810
123 -263.2710250709 0.323E-03 0.8229690460 0.0257017763 15964.9204
124 -263.2710517036 0.321E-03 0.8231474555 0.0257058575 16139.7240
125 -263.2710371074 0.319E-03 0.8230566742 0.0257027602 16144.2007
126 -263.2710370593 0.316E-03 0.8231122293 0.0257017889 16328.3982
127 -263.2710154516 0.314E-03 0.8229917741 0.0256977588 16377.3445
128 -263.2710315695 0.312E-03 0.8231559265 0.0256989603 16436.2781
131 -263.2711064439 0.319E-03 0.8235420193 0.0257140832 16627.3433
133 -263.2711458236 0.319E-03 0.8236315666 0.0257243079 16667.3232
134 -263.2711454060 0.317E-03 0.8237248742 0.0257217787 16689.7290
135 -263.2711807813 0.316E-03 0.8239155477 0.0257282312 16731.5051
136 -263.2711867172 0.314E-03 0.8239975642 0.0257278529 16764.8805
137 -263.2711717324 0.312E-03 0.8239053500 0.0257248286 16886.8350
138 -263.2711593547 0.311E-03 0.8236975940 0.0257273678 16985.8193
140 -263.2711722045 0.306E-03 0.8236257405 0.0257333400 17013.0443
141 -263.2711497596 0.305E-03 0.8234516093 0.0257303441 17088.7781
142 -263.2712182404 0.311E-03 0.8238640920 0.0257427584 17110.5689
143 -263.2711879120 0.310E-03 0.8237100072 0.0257373784 17226.0695
144 -263.2711514279 0.310E-03 0.8235322063 0.0257296204 17300.6053
145 -263.2711189342 0.309E-03 0.8233085728 0.0257247104 17320.6458
146 -263.2711343277 0.308E-03 0.8234630538 0.0257257524 17408.5062
148 -263.2710728743 0.303E-03 0.8232701019 0.0257112722 17460.3039
150 -263.2710960451 0.300E-03 0.8234530627 0.0257146402 17537.1115
151 -263.2711387223 0.301E-03 0.8237242282 0.0257212956 17641.9797
152 -263.2711515996 0.299E-03 0.8238212424 0.0257233628 17645.5831
153 -263.2711821869 0.299E-03 0.8240002428 0.0257283347 17813.0818
154 -263.2711541368 0.298E-03 0.8238947136 0.0257223131 17848.1572
155 -263.2711479949 0.297E-03 0.8238840483 0.0257204945 17940.9163
156 -263.2711388727 0.295E-03 0.8238991924 0.0257172884 18024.3283
158 -263.2711645338 0.292E-03 0.8239389693 0.0257252030 18103.0946
159 -263.2711370232 0.290E-03 0.8237226543 0.0257219977 18169.0104
160 -263.2711314236 0.289E-03 0.8237034909 0.0257204419 18231.8647
162 -263.2710778654 0.288E-03 0.8233383025 0.0257124262 18253.3009
163 -263.2710899431 0.286E-03 0.8234102980 0.0257144859 18309.3340
165 -263.2710873441 0.283E-03 0.8234300425 0.0257134447 18454.8819
167 -263.2711159951 0.280E-03 0.8236679064 0.0257165049 18553.8717
168 -263.2710946448 0.280E-03 0.8235888643 0.0257118477 18625.1949
170 -263.2710581735 0.277E-03 0.8234100400 0.0257042713 18626.2396
171 -263.2710394329 0.276E-03 0.8232855646 0.0257012476 18653.2612
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 18.245991 GB ] [ VIRT MEM : 23.880772 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 71800.642961 s ] [ CPU TIME: 5010771.132054 s ] <<<<< ..
* Number of generators 20946908
.. >>>>> [ RES MEM : 18.245991 GB ] [ VIRT MEM : 23.880772 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 71800.686978 s ] [ CPU TIME: 5010771.175435 s ] <<<<< ..
* Number of selectors 20946908
* Number of comb teeth 100
* pt2_n_tasks_max 870
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8592225033131984
Summary at N_det = 20971204
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.12981388
# PT2 -0.14122556 0.00027643
# rPT2 -0.13768683 0.00026950
#
# E+PT2 -263.27103943 0.00027643
# E+rPT2 -263.26750071 0.00026950
# ============ =============================
N_det = 20971204
N_states = 1
* State 1
< S^2 > = 9.167076744309265E-003
E = -263.129813875549
Variance = 0.823285564617332
PT norm = 0.160316086610369
PT2 = -0.141225557311990
rPT2 = -0.137686833899101
E+PT2 = -263.271039432861 +/- 2.764292531968931E-004
E+rPT2 = -263.267500709448 +/- 2.695026976292322E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.082044377177
Ven = -1031.97576137343
Vee = 296.612723505146
Vecp = 0.000000000000000E+000
T = 263.151179615555
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1389 -263.34218352
-0.1399 -263.33454824
-0.1410 -263.32224723
-0.1421 -263.32252323
-0.1442 -263.33086789
-0.1501 -263.32554162
-0.1665 -263.31196323
=========== ===================
* Number of unique beta determinants 3945854
* Number of unique alpha determinants 4036332
.. >>>>> [ RES MEM : 24.549026 GB ] [ VIRT MEM : 37.432484 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 79498.285003 s ] [ CPU TIME: 5532454.603126 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 41922199
* Number of threads for diagonalization 72
* Memory(Gb) 67.52143636718392
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -263.1297475303 0.009211 0.663E-03
2 -263.1328759100 0.010300 0.293E-04
3 -263.1329439325 0.010353 0.607E-05
4 -263.1329521626 0.010400 0.491E-06
5 -263.1329533299 0.010411 0.323E-06
6 -263.1329537916 0.010420 0.685E-07
7 -263.1329540856 0.010427 0.197E-07
8 -263.1329541480 0.010440 0.377E-08
9 -263.1329541589 0.010447 0.878E-09
10 -263.1329541612 0.010450 0.181E-09
11 -263.1329541617 0.010451 0.322E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 67.031616 GB ] [ VIRT MEM : 85.534061 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 164134.247310 s ] [ CPU TIME: ************** s ] <<<<< ..
.. >>>>> [ RES MEM : 24.240620 GB ] [ VIRT MEM : 37.119980 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 164138.502218 s ] [ CPU TIME: ************** s ] <<<<< ..
* Energy of state 1 -263.1329541616794
* S^2 of state 1 0.1045123865023050E-01
* Saved determinants 41922199
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 23.283390 GB ] [ VIRT MEM : 28.540966 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 164664.442651 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41868955
.. >>>>> [ RES MEM : 23.283390 GB ] [ VIRT MEM : 28.540966 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 164664.536428 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41868955
* Number of comb teeth 100
* pt2_n_tasks_max 870
* PT2 Energy denominator -263.1329541616794
.. >>>>> [ RES MEM : 30.542290 GB ] [ VIRT MEM : 35.801060 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 164705.211255 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41868955
.. >>>>> [ RES MEM : 30.542290 GB ] [ VIRT MEM : 35.801060 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 164705.302437 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41868955
* Number of comb teeth 100
* pt2_n_tasks_max 870
* Number of tasks 43328755
* Number of fragmented tasks 25464
* Number of threads for PT2 72
* Memory (Gb) 36.88990829456598
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.2728816266 0.125E-02 0.8223322737 0.0252180897 3029.6469
4 -263.2715194402 0.171E-02 0.8104146315 0.0251245645 3628.6752
5 -263.2725699434 0.155E-02 0.8181597543 0.0252637630 4321.6762
6 -263.2722007112 0.131E-02 0.8143355247 0.0252614029 5080.9866
7 -263.2713033085 0.144E-02 0.8093876218 0.0250961582 5599.0733
8 -263.2718593586 0.130E-02 0.8128709121 0.0251884033 6305.1516
9 -263.2714427781 0.122E-02 0.8094308032 0.0251358118 7017.3959
10 -263.2710898527 0.114E-02 0.8073214747 0.0250864658 7300.4829
11 -263.2712982010 0.101E-02 0.8080248618 0.0251370106 7588.4327
12 -263.2713745682 0.920E-03 0.8101763955 0.0250956155 7977.9806
13 -263.2719945370 0.106E-02 0.8143082986 0.0251909096 8334.0760
14 -263.2718937792 0.892E-03 0.8127607251 0.0251991433 8869.8313
15 -263.2720151736 0.838E-03 0.8138078148 0.0252135315 9345.1213
16 -263.2718267456 0.806E-03 0.8124615356 0.0251871016 9362.7932
17 -263.2721706160 0.833E-03 0.8146955469 0.0252365434 9502.5285
18 -263.2725163823 0.860E-03 0.8169269079 0.0252905526 10081.5453
19 -263.2728689105 0.831E-03 0.8188296305 0.0253563083 10580.5352
20 -263.2729485217 0.792E-03 0.8204989607 0.0253418019 11167.8679
21 -263.2731241218 0.773E-03 0.8210495468 0.0253841028 11297.8924
22 -263.2728784877 0.757E-03 0.8193719710 0.0253530298 11439.6129
23 -263.2730569665 0.745E-03 0.8198958490 0.0254027907 11774.2002
24 -263.2728238568 0.751E-03 0.8183664554 0.0253655203 11938.9632
25 -263.2727882312 0.721E-03 0.8183073824 0.0253546974 12212.2924
26 -263.2726808327 0.701E-03 0.8178228749 0.0253338309 12265.7362
27 -263.2725852935 0.681E-03 0.8168700216 0.0253299701 12873.0375
28 -263.2724683026 0.667E-03 0.8163862681 0.0252986678 13304.5046
29 -263.2722973426 0.651E-03 0.8152172147 0.0252747003 13724.2003
30 -263.2722527430 0.631E-03 0.8154549484 0.0252528211 14216.7642
31 -263.2720782223 0.635E-03 0.8144290131 0.0252221066 14320.5446
32 -263.2721102843 0.615E-03 0.8143540225 0.0252352127 14802.7352
33 -263.2720796527 0.597E-03 0.8144003974 0.0252189045 14979.6016
34 -263.2721015880 0.561E-03 0.8139238023 0.0252475951 15631.4227
35 -263.2721132548 0.544E-03 0.8140049690 0.0252475224 15790.3298
36 -263.2720788990 0.530E-03 0.8138104325 0.0252444221 16060.7520
37 -263.2719819625 0.525E-03 0.8133869488 0.0252206324 16318.3689
38 -263.2720999908 0.528E-03 0.8138119583 0.0252476058 16343.3974
39 -263.2720333314 0.519E-03 0.8131069779 0.0252457410 16698.9113
40 -263.2719878642 0.508E-03 0.8128159440 0.0252348611 16843.0885
41 -263.2720885778 0.505E-03 0.8134846614 0.0252502982 17158.3926
42 -263.2719078856 0.525E-03 0.8124429065 0.0252183105 17610.8808
43 -263.2718102585 0.522E-03 0.8116602933 0.0252077356 18086.4357
44 -263.2717470311 0.523E-03 0.8115815063 0.0251860367 18278.0347
45 -263.2718076160 0.515E-03 0.8119975621 0.0251934339 18487.1178
47 -263.2717662164 0.506E-03 0.8120183620 0.0251796922 18853.3841
48 -263.2717338185 0.497E-03 0.8117703137 0.0251740159 19092.4031
49 -263.2718079146 0.492E-03 0.8124177619 0.0251821600 19285.7328
50 -263.2718720589 0.486E-03 0.8128526462 0.0251901847 19676.3437
52 -263.2719226140 0.469E-03 0.8128623119 0.0252104243 20017.8935
54 -263.2719158851 0.457E-03 0.8122543034 0.0252271022 20335.7642
55 -263.2719268524 0.449E-03 0.8124337487 0.0252260374 20450.0470
56 -263.2717173166 0.489E-03 0.8111101461 0.0251927293 20620.3973
57 -263.2717333322 0.480E-03 0.8111808726 0.0251959127 20660.8692
58 -263.2717273262 0.472E-03 0.8112833741 0.0251909467 20829.9032
59 -263.2717384626 0.462E-03 0.8110928681 0.0252025000 20891.7122
60 -263.2717536681 0.454E-03 0.8113948591 0.0251990759 21054.7800
61 -263.2717625450 0.447E-03 0.8116740984 0.0251947519 21268.9982
62 -263.2717306525 0.441E-03 0.8114438930 0.0251885857 21332.3050
63 -263.2716423063 0.443E-03 0.8109997805 0.0251712123 21632.3097
64 -263.2715327219 0.449E-03 0.8104217957 0.0251519121 21696.1987
65 -263.2715202444 0.443E-03 0.8101388295 0.0251561611 21746.1866
67 -263.2715744792 0.435E-03 0.8103076174 0.0251682660 21898.9587
68 -263.2716141774 0.432E-03 0.8104714344 0.0251785664 21904.8079
69 -263.2715718672 0.428E-03 0.8101614180 0.0251725080 22082.2826
70 -263.2716610349 0.431E-03 0.8106664340 0.0251880155 22296.4277
71 -263.2715950371 0.430E-03 0.8103061910 0.0251762571 22487.8226
72 -263.2717009897 0.437E-03 0.8111546609 0.0251896915 22674.4672
74 -263.2716861527 0.426E-03 0.8110552686 0.0251870891 22912.3306
76 -263.2716102387 0.407E-03 0.8106751510 0.0251726332 23153.8132
77 -263.2715507593 0.406E-03 0.8102341065 0.0251642057 23379.3000
78 -263.2715911211 0.403E-03 0.8103302365 0.0251761345 23532.5562
79 -263.2715999603 0.398E-03 0.8103267315 0.0251791059 23708.6143
80 -263.2716093540 0.393E-03 0.8103380961 0.0251834472 23908.5251
81 -263.2715931915 0.388E-03 0.8103250068 0.0251777274 24059.4145
83 -263.2715435233 0.384E-03 0.8100432804 0.0251685210 24197.0165
84 -263.2715650663 0.380E-03 0.8102240178 0.0251716092 24206.8337
85 -263.2715513884 0.375E-03 0.8101007215 0.0251728563 24346.8970
86 -263.2715190465 0.372E-03 0.8099090625 0.0251668100 24573.1400
87 -263.2715158289 0.368E-03 0.8098604905 0.0251664741 24715.0002
88 -263.2715069059 0.364E-03 0.8100001597 0.0251602407 24852.3881
89 -263.2714965136 0.360E-03 0.8098014288 0.0251624579 24901.6938
90 -263.2714949715 0.356E-03 0.8097769107 0.0251631412 24995.6698
91 -263.2715275704 0.353E-03 0.8099066105 0.0251704910 25253.8120
92 -263.2715551475 0.351E-03 0.8099899071 0.0251770779 25316.8003
93 -263.2715419419 0.347E-03 0.8099461189 0.0251725735 25418.8419
94 -263.2715451554 0.343E-03 0.8099518713 0.0251730250 25615.9537
95 -263.2716079018 0.339E-03 0.8102038685 0.0251875678 25674.8099
96 -263.2715973944 0.336E-03 0.8100637657 0.0251881956 25782.1540
97 -263.2715697743 0.333E-03 0.8098742450 0.0251838809 25927.3125
98 -263.2715276932 0.332E-03 0.8096174501 0.0251776955 25989.9457
100 -263.2714696265 0.328E-03 0.8093718848 0.0251641975 26193.4991
101 -263.2715150665 0.319E-03 0.8096807215 0.0251707587 26207.7656
103 -263.2714866013 0.317E-03 0.8095124869 0.0251651920 26385.3246
104 -263.2714789266 0.314E-03 0.8095011782 0.0251626110 26641.6457
105 -263.2715415571 0.317E-03 0.8099407393 0.0251716856 26723.4700
106 -263.2715827971 0.317E-03 0.8100921732 0.0251811818 26799.7272
107 -263.2716008522 0.314E-03 0.8101658470 0.0251849630 26900.0511
108 -263.2716067425 0.311E-03 0.8101632332 0.0251865899 26901.1970
109 -263.2716228696 0.309E-03 0.8102080919 0.0251903264 27010.9386
110 -263.2715918465 0.308E-03 0.8100132367 0.0251855574 27085.1204
111 -263.2716228962 0.306E-03 0.8101888565 0.0251914569 27240.1301
112 -263.2715802924 0.307E-03 0.8098366925 0.0251863397 27350.7724
113 -263.2715536095 0.306E-03 0.8096595401 0.0251827538 27518.1342
114 -263.2715799824 0.304E-03 0.8099545695 0.0251840151 27535.7991
115 -263.2715755805 0.301E-03 0.8099606734 0.0251821594 27756.6920
117 -263.2715876119 0.297E-03 0.8099783340 0.0251864116 27849.7572
119 -263.2715765966 0.292E-03 0.8099959309 0.0251821965 27944.7767
120 -263.2715354832 0.293E-03 0.8096899322 0.0251761436 28048.2763
121 -263.2715763036 0.293E-03 0.8099658901 0.0251825335 28119.9771
122 -263.2715671568 0.291E-03 0.8099588625 0.0251798137 28293.6080
123 -263.2716081477 0.291E-03 0.8102180460 0.0251863243 28443.8524
124 -263.2716072682 0.287E-03 0.8103366920 0.0251828280 28766.8104
125 -263.2716154842 0.285E-03 0.8104341952 0.0251829663 28836.9152
126 -263.2716057255 0.283E-03 0.8103909268 0.0251807928 29060.8451
127 -263.2716647454 0.287E-03 0.8107177609 0.0251915211 29161.1365
128 -263.2716332314 0.287E-03 0.8105169468 0.0251865801 29238.4688
129 -263.2716453219 0.285E-03 0.8105801486 0.0251886619 29392.1934
131 -263.2716986550 0.283E-03 0.8107698345 0.0252016341 29473.7608
132 -263.2716845382 0.281E-03 0.8106913147 0.0251984799 29624.6260
133 -263.2716536087 0.274E-03 0.8105764945 0.0251910515 29639.6524
134 -263.2716654523 0.273E-03 0.8107841440 0.0251895029 29760.6554
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 34.048222 GB ] [ VIRT MEM : 39.764141 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 194628.147809 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41868955
.. >>>>> [ RES MEM : 34.048222 GB ] [ VIRT MEM : 39.764141 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 194628.270062 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41868955
* Number of comb teeth 100
* pt2_n_tasks_max 870
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8617788091890932
Summary at N_det = 41922199
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.13295416
# PT2 -0.13869661 0.00027097
# rPT2 -0.13528932 0.00026431
#
# E+PT2 -263.27165077 0.00027097
# E+rPT2 -263.26824348 0.00026431
# ============ =============================
N_det = 41922199
N_states = 1
* State 1
< S^2 > = 1.045123865023050E-002
E = -263.132954161679
Variance = 0.810750012486853
PT norm = 0.158698473704224
PT2 = -0.138696605331094
rPT2 = -0.135289316095687
E+PT2 = -263.271650767010 +/- 2.709669065660649E-004
E+rPT2 = -263.268243477775 +/- 2.643101998522258E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.082044377177
Ven = -1031.97898508320
Vee = 296.606885557109
Vecp = 0.000000000000000E+000
T = 263.157100987237
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1377 -263.31015708
-0.1389 -263.31953259
-0.1399 -263.32194186
-0.1410 -263.31934566
-0.1421 -263.32016075
-0.1442 -263.32615627
-0.1501 -263.32442335
=========== ===================
* Number of unique beta determinants 6630124
* Number of unique alpha determinants 6729871
.. >>>>> [ RES MEM : 44.678299 GB ] [ VIRT MEM : 62.943516 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 224747.629648 s ] [ CPU TIME: ************** s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 83679396
* Number of threads for diagonalization 72
* Memory(Gb) 130.8571030199528
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -263.1322471139 0.010895 0.136E-02
2 -263.1380557249 0.012096 0.876E-04
3 -263.1382430530 0.012217 0.155E-04
Update outputs
2020-11-10 09:34:31 +01:00
4 -263.1382682330 0.012294 0.264E-05
5 -263.1382736383 0.012292 0.150E-05
6 -263.1382761748 0.012300 0.633E-06
7 -263.1382778031 0.012309 0.180E-06
8 -263.1382782981 0.012328 0.373E-07
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